Gaussian 09 GINC-KIMIK2028 CBGUSER 000278850 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;s3s5;s4s6s7;s1s3;s2s4s9;s5;s6s11;s3;s4;s11;s12;s15;s16s17;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27830.inp" -scrdir="/scratch/" chk=000278850.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278850 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 2 3 3 3 4 4 4 5 5 6 6 7 9 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 9 10 7 9 13 8 10 14 7 11 8 12 8 10 12 15 16 19 20 21 22 23 24 17 25 18 26 18 27 28 1.2078 1.2078 1.4143 1.4109 1.4882 1.4143 1.4109 1.4882 1.3349 1.39 1.3349 1.39 1.4771 1.5464 1.4296 1.4296 1.4296 1.1046 1.1046 1.1064 1.1046 1.1064 1.1046 1.3731 1.0914 1.3731 1.0914 1.4268 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 7 7 9 8 8 10 7 8 3 3 5 4 4 6 1 1 3 2 2 4 5 5 12 6 6 11 3 3 3 19 19 20 4 4 4 22 22 23 11 11 17 12 12 18 15 15 18 16 16 17 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 13 13 10 14 14 11 12 5 8 8 6 7 7 3 10 10 4 9 9 12 15 15 11 16 16 19 20 21 20 21 21 22 23 24 23 24 24 17 25 25 18 26 26 18 27 27 17 28 28 122.5992 118.4541 118.9467 122.5992 118.4542 118.9467 117.9514 117.9514 119.3992 119.4634 121.1374 119.3992 119.4633 121.1375 120.8063 121.2563 117.9374 120.8063 121.2562 117.9375 120.9111 119.4777 119.6112 120.9111 119.4777 119.6112 110.3551 110.3515 110.1175 108.0968 108.9338 108.9372 110.3533 110.1175 110.3533 108.9362 108.0969 108.9349 119.3589 118.4745 122.1666 119.3589 118.4745 122.1666 121.0299 120.4816 118.4885 121.0299 120.4815 118.4885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 11 11 7 7 12 12 8 8 3 3 5 5 1 1 3 3 5 5 15 15 5 5 12 12 6 6 11 11 11 11 25 25 12 12 26 26 15 15 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 7 7 11 11 8 8 12 12 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 5 8 1 10 1 10 19 20 21 19 20 21 6 7 6 7 2 9 2 9 22 23 24 22 23 24 3 8 12 15 4 7 11 16 4 6 4 6 2 4 2 4 6 16 6 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 179.9813 -0.0085 0.0099 -179.9799 -179.9284 0.0609 0.0429 -179.9678 59.7081 -59.6974 -179.9956 -120.2643 120.3301 0.032 -179.9872 0.016 0.0131 -179.9836 -179.983 0.0367 0.0167 -179.9636 -59.715 179.987 59.6907 120.2853 -0.0127 -120.309 -179.9816 0.008 0.0084 -179.9957 -179.9852 0.0115 0.0049 -179.9988 -0.0326 179.9707 179.9778 -0.0189 -0.0656 179.9146 179.9451 -0.0746 -0.0157 179.988 179.9884 -0.0079 -179.9907 0.0091 0.0052 -179.995 -179.9911 0.0086 0.0052 -179.9951 -0.0001 -179.9999 -179.9998 0.0004 -0.0001 -179.9997 -179.9997 0.0006 -0.0026 179.997 179.9972 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7435 LenP2D= 24960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.59D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00525 0.00525 0.00702 0.00962 0.01021 0.01117 0.01233 0.01470 0.01523 0.01564 0.01586 0.01716 0.01728 0.01836 0.01939 0.01951 0.02085 0.02090 0.02162 0.02225 0.02271 0.07407 0.07420 0.07562 0.07562 0.14304 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16051 0.16118 0.22000 0.22178 0.23699 0.24489 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25238 0.25888 0.30178 0.32626 0.32984 0.33047 0.33177 0.33177 0.33177 0.33263 0.33644 0.34490 0.34649 0.34655 0.34709 0.34772 0.36978 0.39039 0.40402 0.40489 0.41588 0.43133 0.43612 0.44283 0.45549 0.46513 0.48462 0.50154 0.56490 0.56505 0.82505 1.01011 RFO step: Lambda=-1.57677690D-06. 1 2 3 0.00076913 0.00000160 0.00000000 0.00000186 0.00000118 0.00000118 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 A49 A50 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 2.37353 2.37353 2.65320 2.67153 2.80177 2.65320 2.67153 2.80177 2.53171 2.62533 2.53171 2.62533 2.75025 2.91289 2.73793 2.69468 2.69468 2.08190 2.08189 2.07699 2.08189 2.07699 2.08189 2.64459 2.06776 2.64459 2.06776 2.70501 2.06956 2.06956 2.14150 2.06992 2.07177 2.14150 2.06992 2.07177 2.05324 2.05324 2.06850 2.09013 2.12456 2.06850 2.09013 2.12456 2.13396 2.09767 2.05156 2.13396 2.09767 2.05156 2.10539 2.09047 2.08733 2.10539 2.09047 2.08733 1.91716 1.91714 1.87533 1.88846 1.93294 1.93302 1.91715 1.87533 1.91715 1.93298 1.88846 1.93298 2.09052 2.06313 2.12954 2.09052 2.06313 2.12954 2.10534 2.09337 2.08448 2.10534 2.09337 2.08448 3.14133 -0.00030 -0.00020 3.14136 3.14069 0.00078 -0.00097 -3.14088 1.03782 -1.03738 -3.14141 -2.10371 2.10427 0.00024 3.14158 0.00016 0.00004 -3.14138 -3.14138 0.00033 0.00016 -3.14132 -1.03772 3.14148 1.03748 2.10393 -0.00007 -2.10406 -3.14156 0.00007 -0.00003 3.14156 -3.14142 -0.00001 0.00005 -3.14156 -0.00020 3.14157 3.14135 -0.00006 0.00097 -3.14073 3.14092 -0.00078 -0.00003 3.14158 3.14156 -0.00001 -3.14158 0.00000 0.00001 -3.14159 -3.14157 0.00002 0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00024 -0.00024 0.00024 -0.00016 -0.00006 0.00024 -0.00016 -0.00006 0.00005 -0.00015 0.00005 -0.00015 0.00011 -0.00027 0.00012 0.00015 0.00015 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00012 -0.00002 -0.00012 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00000 -0.00009 0.00009 -0.00001 -0.00001 0.00009 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 -0.00026 0.00017 0.00008 -0.00026 0.00017 0.00008 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 -0.00002 -0.00002 -0.00005 0.00005 0.00003 0.00002 -0.00003 -0.00005 -0.00002 0.00002 0.00005 0.00002 0.00004 0.00006 -0.00011 0.00004 0.00006 -0.00011 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00002 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 0.00018 0.00000 -0.00011 0.00010 0.00000 -0.00011 0.00010 0.00010 -0.00004 0.00010 -0.00004 -0.00010 -0.00047 0.00012 -0.00008 -0.00008 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00016 -0.00002 -0.00002 -0.00009 -0.00005 0.00015 -0.00009 -0.00005 0.00015 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 0.00010 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00009 -0.00009 0.00003 -0.00002 0.00009 0.00009 -0.00009 0.00003 -0.00009 0.00009 -0.00002 0.00009 0.00003 0.00008 -0.00011 0.00003 0.00008 -0.00011 0.00001 -0.00011 0.00010 0.00001 -0.00011 0.00010 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00002 -0.00006 0.00002 -0.00007 0.00007 0.00000 -0.00008 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00020 0.00057 -0.00036 -0.00022 0.00057 -0.00036 -0.00022 0.00008 -0.00032 0.00008 -0.00032 0.00036 -0.00099 0.00031 0.00040 0.00040 0.00006 0.00006 -0.00001 0.00006 -0.00001 0.00006 -0.00021 -0.00006 -0.00021 -0.00006 -0.00004 0.00000 0.00000 0.00003 -0.00038 0.00035 0.00003 -0.00038 0.00035 -0.00002 -0.00002 0.00029 -0.00025 -0.00004 0.00029 -0.00025 -0.00004 -0.00095 0.00073 0.00023 -0.00095 0.00073 0.00023 0.00006 0.00014 -0.00020 0.00006 0.00014 -0.00020 -0.00011 -0.00012 -0.00046 0.00051 0.00013 0.00005 -0.00014 -0.00046 -0.00010 0.00009 0.00051 0.00008 0.00019 0.00043 -0.00062 0.00019 0.00043 -0.00062 0.00001 -0.00033 0.00033 0.00001 -0.00033 0.00033 0.00072 0.00086 0.00084 0.00098 0.00454 -0.00248 0.00442 -0.00260 0.00017 -0.00031 -0.00002 0.00028 -0.00020 0.00010 0.00023 -0.00043 0.00013 -0.00053 -0.00002 -0.00122 0.00008 -0.00112 -0.00015 0.00010 0.00033 -0.00024 0.00000 0.00024 -0.00012 -0.00026 0.00016 0.00015 -0.00062 0.00005 -0.00015 -0.00007 0.00070 0.00002 0.00084 0.00016 -0.00542 -0.00424 0.00145 0.00262 0.00004 -0.00003 0.00005 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00058 -0.00046 -0.00012 0.00058 -0.00046 -0.00012 0.00018 -0.00036 0.00018 -0.00036 0.00025 -0.00146 0.00044 0.00032 0.00032 0.00008 0.00008 -0.00002 0.00008 -0.00002 0.00008 -0.00024 -0.00007 -0.00024 -0.00007 -0.00021 -0.00002 -0.00002 -0.00007 -0.00043 0.00050 -0.00007 -0.00043 0.00050 -0.00003 -0.00003 0.00028 -0.00026 -0.00002 0.00028 -0.00026 -0.00002 -0.00096 0.00063 0.00032 -0.00096 0.00063 0.00032 0.00006 0.00018 -0.00024 0.00006 0.00018 -0.00024 -0.00020 -0.00022 -0.00044 0.00049 0.00022 0.00013 -0.00023 -0.00044 -0.00019 0.00018 0.00049 0.00017 0.00022 0.00051 -0.00073 0.00022 0.00051 -0.00073 0.00002 -0.00044 0.00042 0.00002 -0.00044 0.00042 0.00071 0.00085 0.00083 0.00096 0.00446 -0.00246 0.00435 -0.00258 0.00010 -0.00024 -0.00002 0.00021 -0.00013 0.00009 0.00023 -0.00043 0.00013 -0.00053 -0.00002 -0.00121 0.00008 -0.00111 -0.00008 0.00010 0.00027 -0.00017 0.00000 0.00017 -0.00012 -0.00026 0.00016 0.00015 -0.00062 0.00005 -0.00015 -0.00007 0.00070 0.00002 0.00084 0.00016 -0.00535 -0.00417 0.00144 0.00261 0.00005 -0.00003 0.00006 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 2.37351 2.37351 2.65378 2.67107 2.80165 2.65378 2.67106 2.80165 2.53188 2.62497 2.53188 2.62497 2.75050 2.91143 2.73837 2.69500 2.69500 2.08197 2.08196 2.07697 2.08197 2.07697 2.08197 2.64436 2.06769 2.64436 2.06769 2.70480 2.06954 2.06954 2.14144 2.06949 2.07226 2.14144 2.06949 2.07226 2.05320 2.05320 2.06878 2.08987 2.12454 2.06878 2.08987 2.12454 2.13300 2.09829 2.05188 2.13300 2.09830 2.05188 2.10544 2.09065 2.08709 2.10544 2.09065 2.08709 1.91696 1.91692 1.87489 1.88895 1.93316 1.93315 1.91693 1.87489 1.91696 1.93316 1.88895 1.93315 2.09074 2.06363 2.12881 2.09074 2.06363 2.12881 2.10536 2.09293 2.08490 2.10536 2.09293 2.08490 -3.14114 0.00055 0.00063 -3.14086 -3.13803 -0.00169 0.00338 3.13973 1.03792 -1.03763 -3.14143 -2.10350 2.10414 0.00034 -3.14138 -0.00026 0.00017 3.14128 -3.14140 -0.00089 0.00024 3.14075 -1.03780 3.14157 1.03775 2.10375 -0.00006 -2.10389 3.14151 -0.00019 0.00013 -3.14147 3.14115 0.00004 -0.00010 3.14155 0.00050 -3.14159 -3.14099 0.00011 -0.00437 3.13828 -3.14083 0.00183 0.00001 3.14155 -3.14157 -0.00003 -3.14156 0.00002 0.00002 -3.14159 3.14156 -0.00003 0.00003 -3.14157 0.00000 3.14158 -3.14158 0.00001 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000077 0.004585 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896804e-06 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 2 3 3 3 4 4 4 5 5 6 6 7 9 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 9 10 7 9 13 8 10 14 7 11 8 12 8 10 12 15 16 19 20 21 22 23 24 17 25 18 26 18 27 28 1.256 1.256 1.404 1.4137 1.4826 1.404 1.4137 1.4826 1.3397 1.3893 1.3397 1.3893 1.4554 1.5414 1.4489 1.426 1.426 1.1017 1.1017 1.0991 1.1017 1.0991 1.1017 1.3995 1.0942 1.3995 1.0942 1.4314 1.0952 1.0952 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 7 7 9 8 8 10 7 8 3 3 5 4 4 6 1 1 3 2 2 4 5 5 12 6 6 11 3 3 3 19 19 20 4 4 4 22 22 23 11 11 17 12 12 18 15 15 18 16 16 17 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 13 13 10 14 14 11 12 5 8 8 6 7 7 3 10 10 4 9 9 12 15 15 11 16 16 19 20 21 20 21 21 22 23 24 23 24 24 17 25 25 18 26 26 18 27 27 17 28 28 122.699 118.5975 118.7034 122.699 118.5975 118.7034 117.6417 117.6417 118.5161 119.7554 121.7286 118.5161 119.7554 121.7286 122.267 120.1874 117.5456 122.267 120.1874 117.5456 120.6297 119.7751 119.5952 120.6297 119.7751 119.5952 109.8454 109.8438 107.4486 108.2011 110.7491 110.7537 109.8449 107.4486 109.8444 110.7513 108.2011 110.7515 119.7779 118.2084 122.0137 119.7779 118.2084 122.0137 120.627 119.941 119.432 120.627 119.941 119.432 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 11 11 7 7 12 12 8 8 3 3 5 5 1 1 3 3 5 5 15 15 5 5 12 12 6 6 11 11 11 11 25 25 12 12 26 26 15 15 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 7 7 11 11 8 8 12 12 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 5 8 1 10 1 10 19 20 21 19 20 21 6 7 6 7 2 9 2 9 22 23 24 22 23 24 3 8 12 15 4 7 11 16 4 6 4 6 2 4 2 4 6 16 6 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -180.0151 -0.017 -0.0112 -180.0132 -180.0517 0.0446 -0.0556 180.0407 59.4627 -59.4376 -179.9898 -120.5337 120.566 0.0139 -180.0008 0.0093 0.0023 180.0124 -179.9878 0.0188 0.0092 180.0157 -59.4568 179.9933 59.4435 120.5461 -0.0038 -120.5536 180.0021 0.0042 -0.0017 -180.0017 180.01 -0.0003 0.0028 180.0017 -0.0117 -180.0013 -180.0137 -0.0033 0.0558 180.0494 -180.0384 -0.0448 -0.0018 179.9993 -180.0018 -0.0007 -179.9995 0.0003 0.0005 -179.9997 180.0014 0.0011 0.0003 -180.0 0.0001 180.0002 -179.9996 0.0005 0.0003 180.0003 180.0006 0.0006 -0.0005 179.9995 -180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;s3s5;s4s6s7;s1s3;s2s4s9;s5;s6s11;s3;s4;s11;s12;s15;s16s17;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799731 0.000000 2.279185 3.636676 0.000000 3.636677 2.279186 2.868394 0.000000 4.652984 5.445275 2.373973 3.719238 0.000000 5.445276 4.652985 3.719239 2.373973 2.857692 0.000000 3.572036 4.110353 1.414269 2.497427 1.334929 2.450146 0.000000 4.110354 3.572037 2.497428 1.414269 2.450145 1.334929 1.477129 0.000000 1.207776 2.405862 1.410878 2.534996 3.679311 4.237501 2.478057 2.902581 0.000000 2.405863 1.207776 2.534996 1.410877 4.237499 3.679310 2.902579 2.478057 1.546381 0.000000 5.885476 6.216210 3.638374 4.163936 1.390004 2.453040 2.335301 2.750509 4.813349 5.037757 0.000000 6.216210 5.885476 4.163937 3.638373 2.453042 1.390003 2.750510 2.335300 5.037758 4.813348 1.429580 0.000000 2.762459 4.898360 1.488236 4.356478 2.782456 4.944044 2.494124 3.854036 2.497585 3.908402 4.172122 5.075593 0.000000 4.898360 2.762459 4.356478 1.488236 4.944043 2.782456 3.854036 2.494125 3.908402 2.497584 5.075592 4.172121 5.844404 0.000000 7.088404 7.629109 4.809464 5.593204 2.435491 3.748892 3.642615 4.179374 6.090468 6.441208 1.429614 2.471270 5.013222 6.460980 0.000000 7.629109 7.088404 5.593205 4.809463 3.748893 2.435490 4.179375 3.642615 6.441209 6.090467 2.471269 1.429614 6.460981 5.013221 2.842357 0.000000 8.293423 8.530849 6.029279 6.359613 3.682247 4.199541 4.754741 4.971423 7.232736 7.383682 2.419494 2.809557 6.355974 6.981182 1.373080 2.437352 0.000000 8.530849 8.293423 6.359614 6.029279 4.199542 3.682246 4.971424 4.754740 7.383683 7.232735 2.809556 2.419494 6.981183 6.355973 2.437352 1.373081 1.426750 0.000000 3.525451 5.558400 2.139781 4.847010 2.756497 5.142045 2.793422 4.188447 3.227276 4.540271 4.066410 5.095234 1.104616 6.305527 4.734670 6.415408 6.080122 6.809900 0.000000 3.526485 5.558186 2.139734 4.847013 2.756177 5.142270 2.793290 4.188527 3.227628 4.540190 4.066305 5.095408 1.104613 6.305538 4.734433 6.415686 6.080068 6.810074 1.788399 0.000000 2.304667 4.889500 2.138142 4.860395 3.873394 5.829570 3.416708 4.635186 2.559132 4.101240 5.262964 6.098690 1.106404 6.327913 6.117731 7.503698 7.462288 8.072309 1.799284 1.799319 0.000000 5.557824 3.525926 4.847016 2.139757 5.142389 2.756414 4.188623 2.793441 4.540011 3.227381 5.095589 4.066536 6.305526 1.104615 6.415876 4.734699 6.810297 6.080321 6.594255 6.832527 6.858249 0.000000 4.889500 2.304667 4.860394 2.138142 5.829569 3.873394 4.635185 3.416709 4.101240 2.559132 6.098688 5.262963 6.327912 1.106404 7.503697 6.117730 8.072308 7.462287 6.858355 6.858264 6.641969 1.799309 0.000000 5.558760 3.526010 4.847006 2.139756 5.141924 2.756260 4.188350 2.793271 4.540450 3.227521 5.095051 4.066176 6.305538 1.104613 6.415216 4.734403 6.809676 6.079867 6.832426 6.594280 6.858369 1.788400 1.799293 0.000000 7.153757 8.077389 4.907694 6.204711 2.645867 4.621669 3.974247 4.818387 6.279883 6.870743 2.173198 3.450520 4.779185 7.225465 1.091417 3.933619 2.161528 3.441117 4.396719 4.396202 5.849775 7.243536 8.221567 7.242798 0.000000 8.077388 7.153757 6.204712 4.907693 4.621670 2.645866 4.818388 3.974246 6.870744 6.279882 3.450520 2.173198 7.225465 4.779185 3.933619 1.091417 3.441117 2.161528 7.242966 7.243371 8.221568 4.396490 5.849774 4.396429 5.024762 0.000000 9.225265 9.592375 6.947735 7.439663 4.575038 5.289813 5.734896 6.044314 8.204231 8.433562 3.417923 3.899947 7.121686 8.070878 2.143609 3.407107 1.090900 2.170362 6.773737 6.773612 8.220085 7.884093 9.162880 7.883412 2.507557 4.322741 0.000000 9.592374 9.225264 7.439663 6.947734 5.289814 4.575037 6.044315 5.734895 8.433563 8.204229 3.899947 3.417922 8.070878 7.121685 3.407107 2.143608 2.170362 1.090900 7.883635 7.883871 9.162881 6.773874 8.220083 6.773472 4.322741 2.507556 2.467431 0.000000 0.8899513 0.2928912 0.2209878 -14.03066 -10.03308 -10.03302 -10.01632 -10.01618 -9.96502 -9.96477 -9.94024 -9.94023 -9.92516 -9.92490 -9.92298 -9.92296 -1.02453 -0.99940 -0.95119 -0.90300 -0.89212 -0.84340 -0.79502 -0.71709 -0.70370 -0.70242 -0.65521 -0.63783 -0.62766 -0.57323 -0.56883 -0.54966 -0.54179 -0.51713 -0.46416 -0.46279 -0.45379 -0.45067 -0.42926 -0.42556 -0.42051 -0.40786 -0.40356 -0.39822 -0.38380 -0.38256 -0.36381 -0.36166 -0.35109 -0.34463 -0.34352 -0.33630 -0.33080 -0.28444 -0.26978 -0.26813 -0.25504 -0.23380 -0.22880 -0.22550 -0.21917 -0.11850 -0.08068 -0.06956 -0.04201 0.00223 0.05261 0.06218 0.06997 0.07534 0.09368 0.10765 0.10794 0.11260 0.12380 0.13131 0.13622 0.13921 0.15003 0.16032 0.16465 0.16487 0.17173 0.18935 0.19056 0.19191 0.20054 0.21262 0.22000 0.22669 0.23350 0.23891 0.24789 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H 1S 2S 28 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85918 0.97696 0.83752 1.14709 1.25614 1.00123 0.24613 0.35659 0.34686 1.13246 0.85918 0.97696 0.83752 1.14709 1.25614 1.00123 0.24613 0.35659 0.34686 1.15924 0.83092 0.82681 0.73353 0.96895 0.96946 1.13326 0.02351 0.10714 0.42537 1.15924 0.83092 0.82681 0.73353 0.96895 0.96946 1.13326 0.02351 0.10714 0.42537 1.15969 0.83030 0.88020 0.77044 0.92244 1.16236 0.85622 -0.14902 0.28191 0.29175 1.15969 0.83030 0.88020 0.77044 0.92244 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3.669091 2.339246 2.848987 0.000000 4.697633 5.486471 2.358410 3.704451 0.000000 5.486471 4.697633 3.704451 2.358410 2.864477 0.000000 3.621425 4.146853 1.404014 2.473375 1.339722 2.442074 0.000000 4.146853 3.621425 2.473375 1.404014 2.442074 1.339722 1.455369 0.000000 1.256018 2.429121 1.413711 2.527866 3.671935 4.230663 2.472730 2.890977 0.000000 2.429121 1.256018 2.527865 1.413711 4.230662 3.671935 2.890977 2.472730 1.541434 0.000000 5.931827 6.264979 3.622125 4.153017 1.389264 2.465817 2.334933 2.749640 4.807509 5.034426 0.000000 6.264979 5.931827 4.153017 3.622125 2.465817 1.389264 2.749640 2.334933 5.034426 4.807509 1.448851 0.000000 2.806471 4.917419 1.482633 4.331421 2.756089 4.924336 2.482382 3.824032 2.492009 3.895056 4.144939 5.060002 0.000000 4.917419 2.806472 4.331421 1.482633 4.924336 2.756089 3.824032 2.482382 3.895056 2.492009 5.060002 4.144939 5.813647 0.000000 7.132946 7.674143 4.793758 5.578585 2.435362 3.757092 3.642936 4.174859 6.082901 6.434755 1.425964 2.484595 4.987857 6.441290 0.000000 7.674143 7.132946 5.578585 4.793758 3.757092 2.435362 4.174859 3.642936 6.434755 6.082901 2.484595 1.425964 6.441290 4.987857 2.857328 0.000000 8.365357 8.601960 6.039727 6.368393 3.709458 4.226153 4.779111 4.992310 7.251660 7.402231 2.444181 2.836891 6.357547 6.981420 1.399459 2.459379 0.000000 8.601960 8.365357 6.368393 6.039727 4.226153 3.709458 4.992310 4.779111 7.402231 7.251660 2.836891 2.444181 6.981420 6.357547 2.459379 1.399459 1.431428 0.000000 3.565787 5.573023 2.126253 4.812010 2.719206 5.111685 2.773002 4.148313 3.216578 4.519894 4.026924 5.068763 1.101692 6.264086 4.698718 6.384852 6.070378 6.797923 0.000000 3.565589 5.572649 2.126230 4.811674 2.719000 5.111377 2.772802 4.148041 3.216752 4.519620 4.026681 5.068475 1.101688 6.263655 4.698518 6.384561 6.070156 6.797659 1.784842 0.000000 2.281227 4.845179 2.093671 4.790058 3.832635 5.775050 3.372763 4.566977 2.498516 4.035474 5.221155 6.058031 1.099095 6.251721 6.086696 7.460791 7.456298 8.057429 1.810994 1.811040 0.000000 5.572902 3.565694 4.811900 2.126245 5.111681 2.719180 4.148271 2.772952 4.519671 3.216645 5.068783 4.026934 6.264000 1.101690 6.384893 4.698744 6.797974 6.070422 6.540561 6.779297 6.774276 0.000000 4.845179 2.281227 4.790058 2.093671 5.775050 3.832635 4.566977 3.372763 4.035474 2.498516 6.058031 5.221155 6.251721 1.099095 7.460791 6.086696 8.057429 7.456298 6.774392 6.773925 6.515016 1.811017 0.000000 5.572769 3.565682 4.811784 2.126238 5.111381 2.719025 4.148083 2.772852 4.519843 3.216685 5.068455 4.026670 6.263741 1.101690 6.384520 4.698493 6.797607 6.070112 6.779426 6.539819 6.774041 1.784842 1.811018 0.000000 7.194176 8.118221 4.892102 6.189195 2.644143 4.630670 3.976500 4.811970 6.270420 6.862571 2.169270 3.466317 4.752876 7.205577 1.094214 3.951310 2.186173 3.464256 4.361449 4.361315 5.825512 7.212523 8.173469 7.212130 0.000000 8.118220 7.194176 6.189195 4.892102 4.630670 2.644143 4.811970 3.976500 6.862571 6.270420 3.466317 2.169270 7.205577 4.752876 3.951310 1.094214 3.464256 2.186173 7.212480 7.212174 8.173469 4.361464 5.825512 4.361299 5.045115 0.000000 9.292142 9.663177 6.953910 7.449924 4.596881 5.321152 5.757014 6.065715 8.219486 8.451358 3.438986 3.931915 7.116486 8.076103 2.165127 3.442846 1.095164 2.188384 6.757620 6.757424 8.211698 7.878338 9.152591 7.877951 2.526221 4.362751 0.000000 9.663177 9.292142 7.449924 6.953910 5.321152 4.596881 6.065715 5.757014 8.451358 8.219486 3.931915 3.438986 8.076103 7.116486 3.442846 2.165127 2.188384 1.095164 7.878277 7.878012 9.152591 6.757667 8.211698 6.757377 4.362751 2.526221 2.507734 0.000000 0.8952412 0.2906374 0.2200208 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= 193 193 193 194 194 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7429 LenP2D= 24962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.53D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.300061805551 -830.607954518039 0.692107287512 -831.265874694213 -0.657920176173 -831.693380226636 -0.427505532424 -831.691987725274 0.001392501362 -831.701459777676 -0.009472052401 -831.703210250035 -0.001750472359 -831.703255444512 -0.000045194477 -831.703262374213 -0.000006929701 -831.703166733395 0.000095640818 -831.703165445840 0.000001287555 -831.703167313632 -0.000001867792 -831.703167276336 0.000000037296 -831.703167357101 -0.000000080765 -831.703167364431 -0.000000007330 -831.703167364491 -0.000000000060 -831.703167364503 -0.000000000012 -831.703167365 17 8.283063039007e+02 -4.454457717327e+03 1.536764096750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24114728e+00 -2.89216983e-06 4.12886119e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.065260070 0.030759636 -0.000048921 -0.065259614 -0.030759418 0.000035824 0.014777060 0.000948203 0.000015168 0.014777175 -0.000948134 -0.000003271 -0.000817219 0.002552104 0.000001957 -0.000818061 -0.002552407 0.000004359 -0.006849223 -0.009269129 0.000000984 -0.006849749 0.009268991 0.000001220 0.054206857 -0.026817683 0.000028011 0.054205847 0.026817503 -0.000034552 -0.000456338 0.011291170 0.000005253 -0.000455787 -0.011290591 -0.000004137 -0.000808792 0.004602916 0.000002713 -0.000808864 -0.004602787 0.000002885 -0.018420773 0.008638446 0.000006916 -0.018420585 -0.008638422 -0.000002923 0.018309250 -0.006039856 -0.000003100 0.018309004 0.006039737 -0.000001700 0.000702128 -0.002274543 0.001309144 0.000703690 -0.002276477 -0.001311176 0.002534272 -0.006975666 -0.000002041 0.000703241 0.002275499 0.001310149 0.002534261 0.006975634 -0.000002139 0.000702729 0.002275264 -0.001310345 -0.000894707 0.001705582 -0.000000946 -0.000894698 -0.001705546 0.000001085 0.002274394 0.002211526 0.000000578 0.002274572 -0.002211550 -0.000000994 0.065260070 0.015614857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -831.712458492177 -831.712457341302 0.000001150876 -831.712435439326 0.000021901976 -831.712492958144 -0.000057518818 -831.712497306146 -0.000004348002 -831.712497355135 -0.000000048989 -831.712497376801 -0.000000021666 -831.712497377224 -0.000000000422 -831.712497377377 -0.000000000153 -831.712497377421 -0.000000000044 -831.712497377 10 8.279123402216e+02 -4.447869503896e+03 1.533647666144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/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 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 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 -18.769289 -18.769288 -14.085685 -14.085677 -14.034365 -14.034358 -10.035838 -10.035778 -10.018511 -10.018336 -9.969281 -9.969076 -9.940053 -9.940050 -9.931934 -9.931678 -9.928234 -9.928212 -1.001690 -0.972382 -0.953239 -0.906573 -0.894671 -0.846176 -0.792752 -0.721681 -0.706545 -0.703767 -0.658657 -0.643244 -0.630534 -0.576517 -0.568255 -0.552880 -0.542723 -0.518953 -0.465920 -0.465903 -0.453100 -0.451528 -0.430252 -0.427978 -0.420659 -0.405142 -0.404896 -0.395865 -0.379559 -0.378987 -0.368580 -0.364471 -0.345944 -0.345154 -0.343229 -0.340598 -0.329384 -0.285082 -0.271680 -0.268796 -0.245398 -0.234569 -0.229356 -0.227875 -0.221541 -0.126289 -0.087441 -0.073582 -0.045823 -0.006882 0.045944 0.061873 0.071992 0.072595 0.091738 0.105474 0.106579 0.109447 0.119337 0.126507 0.134674 0.134908 0.144599 0.159557 0.161887 0.163789 0.171372 0.186583 0.187205 0.191948 0.199199 0.212277 0.214799 0.222423 0.225859 0.237924 0.244199 0.247486 0.250980 0.272812 0.276051 0.287856 0.288462 0.302566 0.305808 0.307707 0.315054 0.321930 0.324522 0.338167 0.345622 0.347918 0.351277 0.360218 0.366746 0.373061 0.391698 0.400738 0.405062 0.405496 0.414984 0.422379 0.423734 0.433528 0.433882 0.436762 0.470937 0.487989 0.496578 0.500396 0.501600 0.521439 0.554358 0.557166 0.583142 0.595309 0.600542 0.600604 0.603236 0.637389 0.664012 0.676325 0.704030 0.728164 0.728434 0.728723 0.738316 0.740290 0.780502 0.787612 0.824251 0.833817 0.842445 0.871645 0.881042 0.881512 0.908502 0.928602 0.948901 0.955314 0.966950 0.984301 1.007941 1.034302 1.044067 1.046718 1.056763 1.081473 1.118362 1.122746 1.124776 1.162673 1.189815 1.204107 1.207287 1.269300 1.302532 1.399352 1.455201 1.480499 1.491178 1.586771 1.652189 1.694176 22.244913 22.352427 22.364612 22.524613 22.524966 22.543943 22.549935 22.563827 22.616768 22.636721 22.646658 22.747079 31.460305 31.510259 31.534836 31.564691 41.527116 41.540062 29.116824 29.116983 22.043943 22.045122 22.044606 22.045278 15.958547 15.954325 15.956423 15.952580 15.954916 15.953027 15.956642 15.956964 15.956135 15.955776 15.953057 15.955546 2.284825 2.547805 1.982503 2.171776 1.973705 2.182484 1.575730 1.667180 1.626405 1.687245 1.593287 1.886110 1.817654 1.589063 1.613638 1.779860 1.468379 1.493882 1.788858 1.133365 1.362915 1.577451 1.668031 1.158767 1.466959 1.195439 1.246935 1.903094 1.217668 2.117151 1.331094 1.725634 1.538543 1.118209 1.474582 1.376809 1.618224 1.366563 1.942053 1.713264 2.483546 2.094769 1.506633 2.237457 1.773933 1.991879 2.018805 1.681995 1.560920 2.076353 2.202309 1.772688 1.801639 1.586875 1.308995 1.311431 2.124732 2.054131 1.317422 1.381276 1.496206 1.278430 2.199724 0.862108 2.661506 0.958900 1.517897 1.887494 1.654783 1.537511 1.407605 1.348994 1.669281 1.691781 1.701962 1.650803 1.733190 1.350171 1.293273 1.602983 1.300116 2.096406 1.770480 1.274087 1.664522 1.678822 1.354996 2.263957 2.400930 1.836588 2.254158 2.070491 1.436047 2.147632 1.422304 2.385640 2.167316 2.052173 1.538544 1.486663 2.338384 2.010985 2.561015 1.293863 2.598167 2.416170 1.917712 3.104601 2.919024 1.528941 1.865481 3.034130 2.263384 2.141055 1.918528 2.006940 3.432440 2.186611 2.336543 2.199567 3.026632 2.273074 2.349175 2.542652 2.585782 2.609037 2.203518 2.081989 2.222085 2.576273 2.275864 2.947236 2.576614 2.742157 2.941752 2.750350 2.946103 2.746983 2.808679 2.876122 2.751962 2.799318 2.774417 2.962166 2.645102 2.867992 2.524264 2.558740 2.607904 2.612797 2.872863 2.910889 2.649452 2.908217 2.967589 2.686547 2.831409 3.898667 3.132476 4.158378 3.948824 4.382810 5.154193 5.208574 57.414012 57.415239 57.414235 57.384966 57.413545 57.393939 57.398549 57.391476 57.391036 57.400343 57.396945 57.381565 80.072981 80.069396 80.069550 80.068075 105.845003 105.842629 8.279123402216D+02 PT899.300S 2018-03-21T15:20:02.000+01:00 Mulliken charges: 1 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.160159 -0.160160 -0.178199 -0.178199 -0.006279 -0.006277 0.087980 0.087979 0.067874 0.067874 0.077327 0.077328 -0.622156 -0.622156 -0.333961 -0.333961 -0.216421 -0.216421 0.254476 0.254475 0.271003 0.254477 0.271003 0.254474 0.264463 0.264463 0.239576 0.239576 0.00000 -14.03436 -10.03584 -10.03578 -10.01851 -10.01834 -9.96928 -9.96908 -9.94005 -9.94005 -9.93193 -9.93168 -9.92823 -9.92821 -1.00169 -0.97238 -0.95324 -0.90657 -0.89467 -0.84618 -0.79275 -0.72168 -0.70655 -0.70377 -0.65866 -0.64324 -0.63053 -0.57652 -0.56825 -0.55288 -0.54272 -0.51895 -0.46592 -0.46590 -0.45310 -0.45153 -0.43025 -0.42798 -0.42066 -0.40514 -0.40490 -0.39586 -0.37956 -0.37899 -0.36858 -0.36447 -0.34594 -0.34515 -0.34323 -0.34060 -0.32938 -0.28508 -0.27168 -0.26880 -0.24540 -0.23457 -0.22936 -0.22787 -0.22154 -0.12629 -0.08744 -0.07358 -0.04582 -0.00688 0.04594 0.06187 0.07199 0.07259 0.09174 0.10547 0.10658 0.10945 0.11934 0.12651 0.13467 0.13491 0.14460 0.15956 0.16189 0.16379 0.17137 0.18658 0.18720 0.19195 0.19920 0.21228 0.21480 0.22242 0.22586 0.23792 0.24420 0.24749 0.25098 0.27281 0.27605 0.28786 0.28846 0.30257 0.30581 0.30771 0.31505 0.32193 0.32452 0.33817 0.34562 0.34792 0.35128 0.36022 0.36675 0.37306 0.39170 0.40074 0.40506 0.40550 0.41498 0.42238 0.42373 0.43353 0.43388 0.43676 0.47094 0.48799 0.49658 0.50040 0.50160 0.52144 0.55436 0.55717 0.58314 0.59531 0.60054 0.60060 0.60324 0.63739 0.66401 0.67633 0.70403 0.72816 0.72843 0.72872 0.73832 0.74029 0.78050 0.78761 0.82425 0.83382 0.84245 0.87164 0.88104 0.88151 0.90850 0.92860 0.94890 0.95531 0.96695 0.98430 1.00794 1.03430 1.04407 1.04672 1.05676 1.08147 1.11836 1.12275 1.12478 1.16267 1.18981 1.20411 1.20729 1.26930 1.30253 1.39935 1.45520 1.48050 1.49118 1.58677 1.65219 1.69418 22.24491 22.35243 22.36461 22.52461 22.52497 22.54394 22.54993 22.56383 22.61677 22.63672 22.64666 22.74708 31.46030 31.51026 31.53484 31.56469 41.52712 41.54006 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 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|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 -18.76929 -18.76929 -14.08569 -14.08568 -14.03436 -14.03436 -10.03584 -10.03578 -10.01851 -10.01834 -9.96928 -9.96908 -9.94005 -9.94005 -9.93193 -9.93168 -9.92823 -9.92821 -1.00169 -0.97238 -0.95324 -0.90657 -0.89467 -0.84618 -0.79275 -0.72168 -0.70655 -0.70377 -0.65866 -0.64324 -0.63053 -0.57652 -0.56825 -0.55288 -0.54272 -0.51895 -0.46592 -0.46590 -0.45310 -0.45153 -0.43025 -0.42798 -0.42066 -0.40514 -0.40490 -0.39586 -0.37956 -0.37899 -0.36858 -0.36447 -0.34594 -0.34515 -0.34323 -0.34060 -0.32938 -0.28508 -0.27168 -0.26880 -0.24540 -0.23457 -0.22936 -0.22787 -0.22154 -0.12629 -0.08744 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13256 0.85910 0.98085 0.85998 1.11040 1.25530 0.99852 0.25846 0.37578 0.35925 1.13256 0.85910 0.98085 0.85998 1.11040 1.25530 0.99852 0.25846 0.37578 0.35925 1.15923 0.83093 0.82725 0.72963 0.97001 0.97732 1.12772 0.02251 0.10577 0.42130 1.15923 0.83093 0.82725 0.72963 0.97001 0.97732 1.12772 0.02251 0.10577 0.42130 1.15970 0.83028 0.88122 0.77399 0.92127 1.16003 0.85521 -0.14423 0.28045 0.29205 1.15970 0.83028 0.88122 0.77399 0.92127 1.16003 0.85521 -0.14423 0.28045 0.29205 1.17428 0.81415 0.77221 0.24834 0.86202 0.89652 0.83158 -0.08992 0.19803 0.19802 1.17428 0.81415 0.77221 0.24834 0.86202 0.89652 0.83158 -0.08992 0.19803 0.19802 1.17450 0.81407 0.79042 0.26828 0.84065 0.89638 0.76020 0.06092 0.14671 0.16908 1.17450 0.81407 0.79042 0.26828 0.84065 0.89638 0.76020 0.06092 0.14671 0.16908 1.17435 0.81395 0.76702 0.36893 0.89076 0.90434 0.79564 -0.07415 0.05834 0.21891 1.17435 0.81395 0.76702 0.36893 0.89076 0.90434 0.79564 -0.07415 0.05834 0.21891 1.17424 0.81433 0.73702 0.71032 0.99963 0.72602 0.96717 0.19641 0.07304 0.21758 1.17424 0.81433 0.73702 0.71032 0.99963 0.72602 0.96717 0.19641 0.07304 0.21758 1.17439 0.81404 0.75561 0.55243 0.90963 0.95034 0.75455 0.01350 0.17427 0.23030 1.17439 0.81404 0.75561 0.55243 0.90963 0.95034 0.75455 0.01350 0.17428 0.23030 1.17442 0.81415 0.75737 0.53684 0.94083 0.91431 0.74520 0.10414 -0.00981 0.24284 1.17442 0.81415 0.75737 0.53684 0.94083 0.91431 0.74520 0.10414 -0.00981 0.24284 0.50770 0.23750 0.50770 0.23750 0.50374 0.22505 0.50770 0.23750 0.50374 0.22505 0.50770 0.23750 0.51178 0.22555 0.51178 0.22555 0.51468 0.24728 0.51468 0.24728 Mulliken charges: 1 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.190208 -0.190208 -0.171682 -0.171682 -0.009981 -0.009981 0.094767 0.094767 0.078779 0.078779 0.081906 0.081906 -0.615746 -0.615746 -0.329053 -0.329053 -0.220306 -0.220306 0.254802 0.254796 0.271219 0.254800 0.271219 0.254798 0.262666 0.262666 0.238041 0.238041 0.00000 2.52588427e+00 -3.32529707e-06 -5.82312182e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4202 0.0000 -0.0015 6.4202 -121.5182 -93.6069 -104.0033 0.0000 0.0077 0.0009 -15.1421 12.7693 2.3728 0.0000 0.0077 0.0009 241.7341 0.0008 -0.0218 5.6167 0.0001 -0.0494 -16.5821 0.0003 -0.0075 0.0032 -4759.2650 -1439.0569 -117.0064 0.0016 0.3006 0.0020 -0.0337 0.1773 -0.0445 -984.6736 -807.3957 -282.1434 0.0015 0.0646 0.0007 0 -831.7124974 8.556E-9 1.409E-4 -11.2577772,9.4936433,1.7641339,0.000011,0.0057101,0.0006646 C01 [X(C12H10N4O2)] 2.5258843 -0.0000033 -0.0005823 @ 0.000296422 0.000036201 -0.000077211 0.000296592 -0.000036117 0.000004694 -0.000555557 0.000162438 -0.000039785 -0.000555585 -0.000162428 -0.000008189 0.000189006 -0.000080181 -0.000005470 0.000189012 0.000080180 -0.000000501 0.000197556 0.000076110 -0.000012022 0.000197558 -0.000076091 0.000006789 -0.000076202 -0.000378653 0.000185280 -0.000076362 0.000378544 -0.000060216 -0.000269671 0.000146053 0.000003583 -0.000269687 -0.000146055 -0.000002154 0.000111232 0.000012277 -0.000008590 0.000111230 -0.000012268 0.000005504 0.000154305 -0.000018791 0.000001366 0.000154306 0.000018789 -0.000000398 -0.000067285 0.000016294 -0.000000276 -0.000067277 -0.000016294 0.000000071 -0.000007241 -0.000020655 -0.000039615 -0.000012615 -0.000018933 0.000041658 -0.000014290 -0.000030575 0.000005694 -0.000009167 0.000021370 -0.000040859 -0.000014289 0.000030569 0.000000458 -0.000010699 0.000018216 0.000040417 0.000081851 -0.000019509 0.000000090 0.000081849 0.000019511 -0.000000198 -0.000027496 0.000042187 -0.000000441 -0.000027498 -0.000042187 0.000000318 232.15399999999988 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;s3s5;s4s6s7;s1s3;s2s4s9;s5;s6s11;s3;s4;s11;s12;s15;s16s17;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000278850 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;s3s5;s4s6s7;s1s3;s2s4s9;s5;s6s11;s3;s4;s11;s12;s15;s16s17;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28237.inp" -scrdir="/scratch/" chk=000278850-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278850 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000556 0.000141 0.002044 0.000569 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.681139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.5969959651 200 472 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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 0 232.15399999999988 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;s3s5;s4s6s7;s1s3;s2s4s9;s5;s6s11;s3;s4;s11;s12;s15;s16s17;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804562 0.000000 2.339246 3.669092 0.000000 3.669092 2.339247 2.848988 0.000000 4.697634 5.486471 2.358411 3.704451 0.000000 5.486471 4.697634 3.704452 2.358410 2.864477 0.000000 3.621425 4.146854 1.404015 2.473375 1.339722 2.442074 0.000000 4.146853 3.621426 2.473375 1.404014 2.442074 1.339722 1.455369 0.000000 1.256018 2.429121 1.413711 2.527867 3.671935 4.230663 2.472731 2.890978 0.000000 2.429120 1.256018 2.527866 1.413712 4.230663 3.671935 2.890977 2.472730 1.541434 0.000000 5.931827 6.264979 3.622126 4.153017 1.389264 2.465818 2.334932 2.749640 4.807509 5.034426 0.000000 6.264979 5.931827 4.153017 3.622125 2.465817 1.389264 2.749640 2.334932 5.034426 4.807509 1.448851 0.000000 2.806471 4.917420 1.482632 4.331421 2.756089 4.924336 2.482382 3.824032 2.492009 3.895056 4.144938 5.060002 0.000000 4.917419 2.806471 4.331421 1.482632 4.924335 2.756088 3.824032 2.482382 3.895056 2.492009 5.060002 4.144938 5.813646 0.000000 7.132946 7.674143 4.793759 5.578585 2.435362 3.757091 3.642936 4.174859 6.082902 6.434755 1.425964 2.484595 4.987857 6.441289 0.000000 7.674143 7.132946 5.578585 4.793758 3.757091 2.435362 4.174859 3.642936 6.434755 6.082901 2.484596 1.425964 6.441289 4.987857 2.857327 0.000000 8.365357 8.601961 6.039728 6.368393 3.709457 4.226153 4.779111 4.992310 7.251661 7.402232 2.444182 2.836891 6.357547 6.981419 1.399459 2.459379 0.000000 8.601960 8.365357 6.368393 6.039727 4.226152 3.709457 4.992310 4.779111 7.402232 7.251661 2.836891 2.444182 6.981419 6.357547 2.459379 1.399459 1.431428 0.000000 3.565786 5.573023 2.126253 4.812010 2.719206 5.111685 2.773001 4.148313 3.216578 4.519893 4.026924 5.068762 1.101692 6.264085 4.698719 6.384851 6.070378 6.797922 0.000000 3.565589 5.572649 2.126230 4.811674 2.719001 5.111377 2.772803 4.148042 3.216752 4.519620 4.026681 5.068475 1.101688 6.263655 4.698519 6.384561 6.070157 6.797659 1.784842 0.000000 2.281226 4.845179 2.093670 4.790058 3.832635 5.775050 3.372762 4.566977 2.498515 4.035473 5.221154 6.058031 1.099096 6.251720 6.086696 7.460791 7.456298 8.057428 1.810994 1.811040 0.000000 5.572902 3.565694 4.811900 2.126244 5.111680 2.719180 4.148271 2.772952 4.519671 3.216646 5.068782 4.026934 6.263999 1.101691 6.384892 4.698743 6.797973 6.070422 6.540560 6.779297 6.774276 0.000000 4.845179 2.281227 4.790058 2.093671 5.775050 3.832635 4.566978 3.372763 4.035475 2.498517 6.058032 5.221155 6.251721 1.099096 7.460791 6.086696 8.057429 7.456298 6.774392 6.773926 6.515016 1.811017 0.000000 5.572769 3.565682 4.811784 2.126238 5.111380 2.719025 4.148083 2.772852 4.519844 3.216685 5.068455 4.026670 6.263741 1.101690 6.384519 4.698492 6.797607 6.070112 6.779426 6.539819 6.774041 1.784842 1.811019 0.000000 7.194176 8.118221 4.892103 6.189195 2.644143 4.630671 3.976500 4.811970 6.270421 6.862571 2.169270 3.466317 4.752876 7.205577 1.094214 3.951310 2.186173 3.464256 4.361449 4.361315 5.825512 7.212523 8.173469 7.212130 0.000000 8.118221 7.194177 6.189195 4.892102 4.630670 2.644143 4.811970 3.976500 6.862572 6.270421 3.466317 2.169271 7.205577 4.752876 3.951310 1.094215 3.464256 2.186173 7.212480 7.212174 8.173469 4.361463 5.825512 4.361299 5.045115 0.000000 9.292142 9.663177 6.953910 7.449923 4.596880 5.321152 5.757014 6.065714 8.219486 8.451358 3.438986 3.931915 7.116485 8.076103 2.165127 3.442847 1.095164 2.188384 6.757620 6.757424 8.211698 7.878338 9.152591 7.877950 2.526220 4.362751 0.000000 9.663177 9.292142 7.449924 6.953909 5.321152 4.596881 6.065714 5.757014 8.451358 8.219486 3.931916 3.438987 8.076103 7.116486 3.442846 2.165127 2.188384 1.095164 7.878277 7.878012 9.152590 6.757667 8.211699 6.757377 4.362751 2.526221 2.507734 0.000000 C12H10N4O2 C1 1 C1 1 C1 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 0 232.15399999999988 AuxInfo=1/0/N:13,14,17,18,15,16,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;;;;s3s5;s4s6s7;s1s3;s2s4s9;s5;s6s11;s3;s4;s11;s12;s15;s16s17;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8952413 0.2906374 0.2200208 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7429 LenP2D= 24962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.53D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.303673074310 -831.303832627881 -0.000159553571 -831.600458349288 -0.296625721407 -828.801903389912 2.798554959376 -831.424217228384 -2.622313838473 -831.674746747059 -0.250529518675 -831.707153518728 -0.032406771669 -831.712099347253 -0.004945828525 -831.712578385704 -0.000479038451 -831.712593039276 -0.000014653572 -831.712596265673 -0.000003226397 -831.712496832197 0.000099433476 -831.712495897484 0.000000934713 -831.712497234432 -0.000001336948 -831.712497275108 -0.000000040675 -831.712497376093 -0.000000100986 -831.712497378272 -0.000000002178 -831.712497378330 -0.000000000058 -831.712497378363 -0.000000000033 -831.712497378357 0.000000000006 -831.712497378 20 8.279123401723e+02 -4.447869504450e+03 1.533647670934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083702. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 1.54D+03 3.42D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 4.44D+02 4.57D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.87D+00 1.76D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.25D-03 4.82D-03. 74 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 3.08D-07 6.82D-05. 16 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 3.15D-11 6.91D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 3.68D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.675 0.000 166.474 0.021 -0.009 69.809 801.904 0.000 333.285 0.070 -0.029 109.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782S 2018-03-21T15:27:37.000+01:00 -18.76929 -18.76929 -14.08569 -14.08568 -14.03436 -14.03436 -10.03584 -10.03578 -10.01851 -10.01834 -9.96928 -9.96908 -9.94005 -9.94005 -9.93193 -9.93168 -9.92823 -9.92821 -1.00169 -0.97238 -0.95324 -0.90657 -0.89467 -0.84618 -0.79275 -0.72168 -0.70655 -0.70377 -0.65866 -0.64324 -0.63053 -0.57652 -0.56825 -0.55288 -0.54272 -0.51895 -0.46592 -0.46590 -0.45310 -0.45153 -0.43025 -0.42798 -0.42066 -0.40514 -0.40490 -0.39586 -0.37956 -0.37899 -0.36858 -0.36447 -0.34594 -0.34515 -0.34323 -0.34060 -0.32938 -0.28508 -0.27168 -0.26880 -0.24540 -0.23457 -0.22936 -0.22787 -0.22154 -0.12629 -0.08744 -0.07358 -0.04582 -0.00688 0.04594 0.06187 0.07199 0.07259 0.09174 0.10547 0.10658 0.10945 0.11934 0.12651 0.13467 0.13491 0.14460 0.15956 0.16189 0.16379 0.17137 0.18658 0.18720 0.19195 0.19920 0.21228 0.21480 0.22242 0.22586 0.23792 0.24420 0.24749 0.25098 0.27281 0.27605 0.28786 0.28846 0.30257 0.30581 0.30771 0.31505 0.32193 0.32452 0.33817 0.34562 0.34792 0.35128 0.36022 0.36675 0.37306 0.39170 0.40074 0.40506 0.40550 0.41498 0.42238 0.42373 0.43353 0.43388 0.43676 0.47094 0.48799 0.49658 0.50040 0.50160 0.52144 0.55436 0.55717 0.58314 0.59531 0.60054 0.60060 0.60324 0.63739 0.66401 0.67633 0.70403 0.72816 0.72843 0.72872 0.73832 0.74029 0.78050 0.78761 0.82425 0.83382 0.84245 0.87164 0.88104 0.88151 0.90850 0.92860 0.94890 0.95531 0.96695 0.98430 1.00794 1.03430 1.04407 1.04672 1.05676 1.08147 1.11836 1.12275 1.12478 1.16267 1.18981 1.20411 1.20729 1.26930 1.30253 1.39935 1.45520 1.48050 1.49118 1.58677 1.65219 1.69418 22.24491 22.35243 22.36461 22.52461 22.52497 22.54394 22.54993 22.56383 22.61677 22.63672 22.64666 22.74708 31.46030 31.51026 31.53484 31.56469 41.52712 41.54006 1-A. Mulliken charges: 1 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.190208 -0.190208 -0.171682 -0.171682 -0.009980 -0.009982 0.094767 0.094767 0.078780 0.078779 0.081907 0.081906 -0.615747 -0.615747 -0.329053 -0.329053 -0.220306 -0.220306 0.254802 0.254796 0.271219 0.254800 0.271219 0.254798 0.262666 0.262666 0.238041 0.238041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C C C C C C C -0.190208 -0.190208 -0.171682 -0.171682 -0.009980 -0.009982 0.094767 0.094767 0.078780 0.078779 0.081907 0.081906 0.165070 0.165070 -0.066387 -0.066387 0.017735 0.017735 0.00000 -2.52588658e+00 -1.11864742e-06 -5.82703915e-04 3.22675329e+02 1.61813453e-05 1.66474171e+02 2.08337785e-02 -8.89061791e-03 6.98090258e+01 -9.5683 -2.7344 -0.0010 -0.0007 0.0005 7.0950 55.8365 62.7004 95.0532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.8365 62.6976 95.0502 107.4206 136.6549 137.8847 176.3167 205.4009 235.0634 291.3836 330.1057 343.6193 358.5509 359.3403 373.7213 388.5276 435.3117 473.4092 484.3314 490.9714 534.4198 555.3166 576.6150 594.8434 631.3186 646.8269 717.3731 758.4368 760.8586 766.7564 775.0056 787.8289 882.3101 896.8051 933.8617 967.2179 969.6959 995.6978 1011.8988 1028.3096 1069.9697 1114.6359 1123.6610 1123.8868 1154.3725 1171.7739 1211.9068 1260.1603 1262.3668 1277.8078 1308.4885 1349.0502 1369.8994 1381.5053 1408.6942 1419.9761 1459.8907 1466.7114 1470.6335 1473.2489 1473.2928 1481.9448 1485.8456 1522.6381 1550.3361 1610.9819 1611.0477 1618.9360 3018.5810 3018.7965 3111.8711 3111.8971 3138.3045 3146.9246 3146.9816 3151.4192 3165.4608 3175.4164 6.5668 6.1728 4.7811 3.6722 1.0524 1.0351 4.6355 5.0449 4.9801 3.3704 5.5435 3.9502 8.6263 5.2350 5.8630 6.7079 6.1558 9.9947 5.1650 5.5464 7.6306 3.7971 7.6704 8.0254 11.3162 6.5975 7.4095 11.1433 5.9833 5.4214 1.2879 4.2700 1.5798 6.7451 2.9064 1.3602 7.7352 1.3249 2.1404 6.5230 1.9734 1.7290 1.3209 1.3149 1.4129 1.6360 2.4991 1.9803 4.7593 7.7085 5.4967 2.6363 5.5934 3.3500 1.6898 1.2394 1.7608 1.9984 2.4683 1.0438 1.0431 1.5008 1.8746 9.8563 6.9156 9.9285 10.9655 7.0182 1.0327 1.0327 1.1018 1.1019 1.0860 1.1028 1.1028 1.0896 1.0957 1.1006 0.0121 0.0143 0.0254 0.0250 0.0116 0.0116 0.0849 0.1254 0.1621 0.1686 0.3559 0.2748 0.6534 0.3983 0.4825 0.5966 0.6873 1.3198 0.7138 0.7877 1.2840 0.6899 1.5026 1.6731 2.6574 1.6263 2.2466 3.7766 2.0408 1.8779 0.4558 1.5615 0.7246 3.1962 1.4934 0.7497 4.2854 0.7739 1.2912 4.0639 1.3311 1.2656 0.9826 0.9786 1.1093 1.3235 2.1626 1.8528 4.4685 7.4156 5.5449 2.8268 6.1845 3.7671 1.9757 1.4724 2.2111 2.5329 3.1453 1.3348 1.3341 1.9420 2.4384 13.4635 9.7934 15.1816 16.7685 10.8376 5.5440 5.5450 6.2863 6.2868 6.3019 6.4346 6.4349 6.3756 6.4687 6.5387 0.0000 4.2770 0.0000 6.4686 0.0554 0.0000 0.1304 1.4500 0.0000 0.7437 0.0000 0.9969 0.3094 1.1894 11.8954 6.9205 3.4136 4.6281 2.1582 0.9255 34.8021 0.0000 0.5533 10.6063 0.7516 10.8074 0.0000 0.0002 6.0687 0.0628 98.2426 0.0000 0.0000 0.0061 0.4076 2.7200 0.5511 0.0000 10.2985 2.5717 10.6651 2.1356 0.2221 0.0000 82.9318 46.1948 6.4648 3.4589 46.0272 49.1201 156.0487 9.0915 87.8796 4.0828 0.6672 72.7233 0.1552 27.6047 269.4349 40.0886 0.0009 2.6840 49.4241 78.5293 33.0629 16.7673 826.8326 0.2051 30.0814 0.0720 25.3126 0.2073 1.6811 2.4225 0.2877 5.6281 12.5359 27.7311 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 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