Gaussian 09 GINC-KIMIK2022 CBGUSER 000249570 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:6,16,14,15,8,9,4,11,12,5,10,13,2,7,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;;s4;s5s8;s7;s7;s7;s1s10;s11;s12;s14s15;s4;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32578.inp" -scrdir="/scratch/" chk=000249570.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 000249570 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R31 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 3 13 3 4 6 5 8 17 9 18 19 20 21 10 11 12 9 22 23 13 24 14 25 15 26 27 16 28 16 29 30 1.4085 1.3947 1.4075 1.4037 1.49 1.3987 1.3978 1.0894 1.3962 1.0888 1.0992 1.1021 1.0989 1.4652 1.4079 1.406 1.3995 1.0892 1.0889 1.3417 1.0932 1.3955 1.0883 1.3974 1.0869 1.0819 1.3995 1.089 1.3977 1.0888 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 2 2 8 3 3 9 2 2 2 19 19 20 10 10 11 4 4 9 5 5 8 7 7 13 7 7 14 7 7 15 1 1 10 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 4 6 6 2 5 5 8 17 17 9 18 18 19 20 21 20 21 21 11 12 12 9 22 22 8 23 23 13 24 24 14 25 25 15 26 26 10 27 27 16 28 28 16 29 29 15 30 30 115.5273 117.204 121.7728 121.0215 121.4323 115.5327 122.8238 120.8464 119.4451 119.7076 118.5604 119.7556 121.6814 111.86 111.8847 111.4397 106.6029 107.22 107.547 119.166 121.5308 119.3011 120.5811 119.6562 119.7623 119.9799 119.8782 120.1417 123.4362 116.3113 120.2438 120.1789 119.834 119.9861 120.146 120.1328 119.7174 115.2758 116.5789 128.1343 120.3029 119.8242 119.8729 120.3339 119.7533 119.9127 119.7354 120.091 120.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 3 3 4 4 6 6 3 3 6 6 3 3 3 4 4 4 1 1 2 2 2 2 17 17 3 3 18 18 11 11 12 12 10 10 12 12 10 10 11 11 4 4 22 22 7 7 24 24 7 7 25 25 7 7 26 26 11 11 28 28 12 12 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 13 13 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 5 10 27 1 5 1 5 8 17 8 17 19 20 21 19 20 21 9 18 9 18 9 22 9 22 8 23 8 23 13 24 13 24 14 25 14 25 15 26 15 26 5 23 5 23 1 27 1 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -70.2849 114.8545 176.9922 -4.1144 -175.064 -0.5838 4.4725 178.9527 0.4657 -179.8821 -179.0745 0.5777 -141.4239 -21.8902 98.5605 38.095 157.6288 -81.9205 174.9047 -4.5233 0.1233 -179.3046 0.0988 179.8766 -179.5524 0.2254 0.465 -179.6789 179.8814 -0.2625 -145.627 33.2965 34.9088 -146.1677 -179.9786 0.3878 -0.5023 179.864 179.8791 0.5892 0.4157 -178.8743 -0.5791 179.5652 179.6433 -0.2124 178.6495 -0.0922 -0.2335 -178.9752 0.2525 -179.7649 179.8856 -0.1318 -0.0789 -179.9658 179.214 -0.6729 0.0884 179.9616 -179.8942 -0.021 -0.1754 179.9515 179.7113 -0.1618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6841 LenP2D= 22666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.86D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00255 0.00846 0.01554 0.01672 0.01792 0.01990 0.02025 0.02042 0.02065 0.02075 0.02087 0.02095 0.02103 0.02104 0.02114 0.02116 0.02118 0.02125 0.02127 0.02135 0.02160 0.02222 0.02688 0.03177 0.07187 0.07336 0.14768 0.15952 0.15968 0.15988 0.15999 0.15999 0.16000 0.16000 0.16002 0.16004 0.16007 0.16019 0.16218 0.16286 0.21607 0.21987 0.22006 0.22011 0.22498 0.23065 0.23476 0.24430 0.24909 0.25937 0.28054 0.30191 0.33220 0.33468 0.33778 0.33883 0.34557 0.34888 0.34915 0.34936 0.34946 0.34958 0.34979 0.35043 0.35127 0.35251 0.36135 0.37662 0.41452 0.41647 0.41889 0.42052 0.43664 0.45092 0.45253 0.45400 0.45556 0.45933 0.46127 0.46393 0.46495 0.50431 0.62429 RFO step: Lambda=-8.81023787D-08. 1 2 3 0.00175513 0.00000306 0.00000000 0.00000222 0.00000016 0.00000016 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 R31 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 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 2.70171 2.66137 2.68546 2.68068 2.86736 2.66330 2.67131 2.07232 2.66885 2.06803 2.08436 2.08743 2.09021 2.78165 2.69351 2.69724 2.67163 2.06993 2.06957 2.57193 2.07465 2.66589 2.07343 2.66207 2.07149 2.07450 2.67159 2.07103 2.67679 2.07153 2.07016 2.04713 2.03883 2.12488 2.11891 2.10371 2.04077 2.13648 2.12456 2.06988 2.08865 2.08491 2.07430 2.12398 1.93115 1.93774 1.95872 1.89499 1.87938 1.85882 2.06980 2.15847 2.05491 2.09378 2.09223 2.09711 2.08756 2.09301 2.10262 2.20226 2.04122 2.03970 2.11736 2.07666 2.08917 2.11057 2.09605 2.07653 2.09513 2.00855 2.17881 2.09813 2.08973 2.09533 2.10460 2.08801 2.09056 2.08079 2.10213 2.10026 -1.18444 2.02708 2.93789 -0.24186 -3.09135 -0.02361 0.01458 3.08231 0.00974 3.13562 -3.09631 0.02957 -2.90059 -0.79518 1.28290 0.20370 2.30912 -1.89599 3.08935 -0.04856 0.01911 -3.11880 0.00830 3.13756 -3.11741 0.01184 -0.00001 3.14067 3.13779 -0.00471 3.06556 -0.07159 -0.07650 3.06953 -3.13533 0.00412 0.00671 -3.13702 3.13379 -0.01826 -0.00827 3.12287 -0.01331 3.12920 3.14066 -0.00002 3.09432 -0.00517 -0.05171 3.13199 -0.00127 3.14099 -3.14071 0.00155 0.00445 3.14036 -3.12680 0.00911 -0.00279 -3.14030 3.13814 0.00063 0.00121 3.13872 -3.13469 0.00282 -0.00007 0.00008 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 -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 -0.00011 0.00021 0.00005 0.00001 -0.00013 0.00004 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00007 -0.00003 0.00002 0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00007 0.00000 -0.00007 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00025 0.00004 0.00004 -0.00009 0.00006 -0.00002 -0.00006 -0.00002 0.00003 -0.00002 0.00001 0.00005 -0.00005 0.00014 0.00030 0.00014 -0.00042 -0.00012 -0.00008 0.00001 -0.00009 0.00008 0.00000 0.00004 -0.00005 0.00002 0.00005 -0.00007 0.00012 0.00000 -0.00011 -0.00006 0.00000 0.00006 -0.00004 -0.00006 0.00009 -0.00021 -0.00006 0.00028 0.00000 0.00005 -0.00005 -0.00004 0.00003 0.00000 0.00005 -0.00002 -0.00003 -0.00196 -0.00178 0.00138 0.00178 0.00020 0.00002 0.00012 -0.00007 -0.00003 -0.00004 0.00005 0.00005 -0.00269 -0.00293 -0.00273 -0.00278 -0.00302 -0.00282 -0.00020 -0.00031 -0.00002 -0.00014 0.00005 -0.00009 0.00006 -0.00008 0.00004 -0.00006 0.00016 0.00006 0.00056 0.00042 0.00041 0.00026 -0.00006 0.00008 0.00009 0.00023 0.00007 -0.00018 -0.00009 -0.00033 -0.00006 0.00005 0.00008 0.00019 0.00023 -0.00019 0.00038 -0.00005 -0.00003 0.00010 -0.00016 -0.00003 0.00002 0.00004 0.00026 0.00029 -0.00005 -0.00012 -0.00018 -0.00024 0.00005 0.00012 0.00002 0.00009 -0.00013 0.00013 -0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00007 -0.00019 0.00013 -0.00016 0.00021 -0.00004 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00013 -0.00010 -0.00006 0.00008 0.00003 -0.00009 0.00011 -0.00013 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00008 0.00012 -0.00004 -0.00004 0.00000 0.00004 0.00001 -0.00007 0.00006 -0.00004 -0.00007 0.00015 0.00001 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00030 -0.00053 0.00042 0.00144 -0.00007 0.00019 0.00023 0.00049 0.00001 0.00000 -0.00028 -0.00029 -0.00165 -0.00152 -0.00174 -0.00134 -0.00121 -0.00143 0.00005 0.00014 -0.00018 -0.00009 -0.00022 -0.00004 -0.00021 -0.00003 -0.00004 0.00006 -0.00013 -0.00002 -0.00202 -0.00134 -0.00203 -0.00135 0.00007 -0.00011 0.00008 -0.00010 -0.00021 -0.00019 -0.00023 -0.00020 0.00023 0.00013 0.00005 -0.00005 0.00102 -0.00010 0.00034 -0.00078 0.00012 -0.00008 0.00030 0.00010 0.00017 0.00002 0.00015 0.00000 -0.00018 -0.00002 0.00002 0.00019 0.00004 -0.00013 0.00019 0.00002 -0.00023 0.00035 0.00004 0.00001 -0.00019 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00008 -0.00001 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00006 -0.00003 -0.00008 0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00024 0.00011 -0.00015 0.00004 -0.00010 0.00020 -0.00009 -0.00007 0.00005 0.00001 0.00001 0.00004 -0.00005 0.00027 0.00021 0.00008 -0.00034 -0.00009 -0.00017 0.00012 -0.00022 0.00011 0.00001 0.00003 -0.00004 0.00004 0.00002 -0.00006 0.00004 0.00011 -0.00016 -0.00010 0.00000 0.00010 -0.00002 -0.00013 0.00015 -0.00025 -0.00014 0.00043 0.00001 0.00009 -0.00010 -0.00007 0.00005 0.00001 0.00007 -0.00007 -0.00001 -0.00226 -0.00231 0.00180 0.00322 0.00014 0.00020 0.00035 0.00042 -0.00002 -0.00004 -0.00023 -0.00025 -0.00434 -0.00445 -0.00447 -0.00411 -0.00423 -0.00425 -0.00015 -0.00018 -0.00020 -0.00023 -0.00017 -0.00013 -0.00015 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00145 -0.00091 -0.00163 -0.00109 0.00001 -0.00004 0.00018 0.00013 -0.00014 -0.00037 -0.00032 -0.00054 0.00018 0.00017 0.00014 0.00014 0.00125 -0.00029 0.00071 -0.00083 0.00009 0.00002 0.00014 0.00007 0.00019 0.00007 0.00041 0.00029 -0.00023 -0.00013 -0.00015 -0.00006 0.00009 0.00000 0.00021 0.00011 2.70148 2.66172 2.68550 2.68069 2.86717 2.66333 2.67132 2.07230 2.66886 2.06803 2.08439 2.08751 2.09020 2.78171 2.69353 2.69722 2.67162 2.06993 2.06957 2.57195 2.07463 2.66589 2.07341 2.66213 2.07146 2.07442 2.67164 2.07103 2.67675 2.07153 2.07017 2.04737 2.03894 2.12473 2.11895 2.10361 2.04096 2.13639 2.12449 2.06993 2.08866 2.08492 2.07434 2.12392 1.93142 1.93795 1.95881 1.89465 1.87929 1.85865 2.06992 2.15825 2.05502 2.09379 2.09226 2.09708 2.08760 2.09303 2.10256 2.20230 2.04133 2.03954 2.11725 2.07666 2.08927 2.11054 2.09592 2.07668 2.09488 2.00842 2.17924 2.09814 2.08982 2.09523 2.10453 2.08807 2.09057 2.08086 2.10207 2.10025 -1.18670 2.02477 2.93969 -0.23864 -3.09121 -0.02341 0.01493 3.08273 0.00972 3.13559 -3.09654 0.02932 -2.90493 -0.79963 1.27843 0.19959 2.30489 -1.90024 3.08921 -0.04873 0.01891 -3.11903 0.00814 3.13743 -3.11756 0.01173 -0.00001 3.14068 3.13782 -0.00468 3.06411 -0.07250 -0.07813 3.06844 -3.13532 0.00409 0.00688 -3.13690 3.13365 -0.01862 -0.00859 3.12233 -0.01313 3.12937 3.14080 0.00012 3.09557 -0.00546 -0.05099 3.13116 -0.00118 3.14101 -3.14056 0.00162 0.00464 3.14043 -3.12639 0.00940 -0.00302 -3.14043 3.13798 0.00057 0.00130 3.13872 -3.13448 0.00294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.009949 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.023860e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 3 13 3 4 6 5 8 17 9 18 19 20 21 10 11 12 9 22 23 13 24 14 25 15 26 27 16 28 16 29 30 1.4297 1.4083 1.4211 1.4186 1.5173 1.4094 1.4136 1.0966 1.4123 1.0944 1.103 1.1046 1.1061 1.472 1.4253 1.4273 1.4138 1.0954 1.0952 1.361 1.0979 1.4107 1.0972 1.4087 1.0962 1.0978 1.4137 1.0959 1.4165 1.0962 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 1 1 2 2 2 8 3 3 9 2 2 2 19 19 20 10 10 11 4 4 9 5 5 8 7 7 13 7 7 14 7 7 15 1 1 10 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 4 6 6 2 5 5 8 17 17 9 18 18 19 20 21 20 21 21 11 12 12 9 22 22 8 23 23 13 24 24 14 25 25 15 26 26 10 27 27 16 28 28 16 29 29 15 30 30 117.2917 116.8164 121.7467 121.4045 120.5339 116.9274 122.4112 121.7282 118.5952 119.6706 119.4563 118.8485 121.6949 110.6468 111.0243 112.2266 108.575 107.6804 106.5026 118.5911 123.6713 117.7376 119.9648 119.8757 120.1558 119.6082 119.9205 120.4713 126.1803 116.9533 116.8659 121.3155 118.984 119.7004 120.9265 120.0947 118.9762 120.042 115.0815 124.8366 120.2139 119.7327 120.0534 120.5845 119.6343 119.7804 119.2203 120.4434 120.3359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 13 13 3 3 4 4 6 6 3 3 6 6 3 3 3 4 4 4 1 1 2 2 2 2 17 17 3 3 18 18 11 11 12 12 10 10 12 12 10 10 11 11 4 4 22 22 7 7 24 24 7 7 25 25 7 7 26 26 11 11 28 28 12 12 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 13 13 3 3 3 3 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 5 10 27 1 5 1 5 8 17 8 17 19 20 21 19 20 21 9 18 9 18 9 22 9 22 8 23 8 23 13 24 13 24 14 25 14 25 15 26 15 26 5 23 5 23 1 27 1 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -67.8636 116.1431 168.3288 -13.8574 -177.1211 -1.3529 0.8352 176.6033 0.5581 179.658 -177.4057 1.6942 -166.1918 -45.5603 73.5048 11.6712 132.3027 -108.6322 177.0068 -2.7822 1.0948 -178.6942 0.4758 179.7688 -178.6146 0.6784 -0.0006 179.9472 179.7822 -0.27 175.6439 -4.1019 -4.3833 175.8709 -179.6413 0.2362 0.3842 -179.7382 179.5529 -1.046 -0.4741 178.927 -0.7624 179.29 179.9466 -0.001 177.2913 -0.2963 -2.9628 179.4497 -0.0727 179.9656 -179.9493 0.0889 0.2552 179.9295 -179.1524 0.5219 -0.1597 -179.9257 179.8019 0.0359 0.0692 179.8354 -179.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 196.15989999999994 AuxInfo=1/0/N:6,16,14,15,8,9,4,11,12,5,10,13,2,7,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;;s4;s5s8;s7;s7;s7;s1s10;s11;s12;s14s15;s4;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456134 0.000000 1.408492 1.407507 0.000000 3.706936 1.403651 2.399517 0.000000 2.374591 2.464123 1.398744 2.808373 0.000000 2.928899 1.490020 2.531763 2.519150 3.829852 0.000000 3.701536 5.425194 4.842105 6.745858 5.757615 5.050732 0.000000 4.168546 2.436416 2.764318 1.397808 2.420917 3.804879 7.434494 0.000000 3.656588 2.829531 2.402745 2.429617 1.396198 4.319443 7.013450 1.399518 0.000000 2.311570 4.305158 3.577083 5.657647 4.501856 4.119966 1.465190 6.286600 5.807347 0.000000 4.736251 6.708311 5.976254 8.031277 6.742049 6.400778 1.407866 8.623302 8.059180 2.477788 0.000000 4.379346 5.538972 5.261561 6.776357 6.286338 4.957080 1.405995 7.600994 7.394051 2.505641 2.428249 0.000000 1.394749 3.087658 2.371148 4.388710 3.367088 3.148685 2.472480 4.996730 4.590100 1.341659 3.659560 3.021768 0.000000 6.032864 7.842022 7.205002 9.138786 7.984910 7.432022 2.429969 9.772630 9.260467 3.761751 1.395488 2.797563 4.849003 0.000000 5.759597 6.874014 6.628308 8.064277 7.607536 6.238114 2.429569 8.889038 8.692100 3.781248 2.796848 1.397366 4.391059 2.419172 0.000000 6.467250 7.918073 7.489282 9.157797 8.368972 7.367270 2.809371 9.895295 9.546604 4.274350 2.424181 2.424658 5.148321 1.399458 1.397697 0.000000 4.604106 2.158840 3.393004 1.089442 3.897744 2.726949 7.396567 2.156408 3.412951 6.398374 8.736172 7.267955 5.165031 9.779862 8.500770 9.680058 0.000000 2.568425 3.439424 2.157252 3.896882 1.088822 4.688649 5.683872 3.418990 2.175251 4.439299 6.478897 6.401493 3.511212 7.743317 7.680978 8.278674 4.986304 0.000000 3.858442 2.155934 3.369423 2.726654 4.557337 1.099197 6.010950 4.085587 4.833481 5.091485 7.346123 5.870921 4.205324 8.357903 7.102426 8.256615 2.564231 5.479330 0.000000 2.526287 2.158485 2.680786 3.413880 4.065487 1.102125 4.362538 4.572842 4.834592 3.384215 5.648349 4.436989 2.689408 6.724142 5.749300 6.771626 3.755505 4.738441 1.765000 0.000000 3.465149 2.150558 3.126398 2.997689 4.382580 1.098949 4.861291 4.275565 4.839557 4.211349 6.262674 4.477380 3.256545 7.141469 5.648984 6.885378 3.058262 5.220590 1.769502 1.775579 0.000000 5.257319 3.418459 3.853466 2.155619 3.406125 4.673472 8.485110 1.089151 2.158292 7.365010 9.683818 8.591208 6.064707 10.810301 9.849314 10.889063 2.476615 4.320687 4.793795 5.523231 5.080517 0.000000 4.527720 3.918375 3.393939 3.415124 2.156321 5.408253 7.820373 2.162116 1.088880 6.626843 8.776063 8.262563 5.462090 9.975281 9.530544 10.319656 4.309071 2.510541 5.899924 5.903543 5.910240 2.486952 0.000000 2.507920 4.740033 3.908660 6.100384 4.745458 4.591099 2.182192 6.672789 6.103151 1.093245 2.721322 3.399579 2.114897 4.090020 4.568680 4.848183 6.876914 4.559615 5.459046 3.716263 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6.449038 7.236355 7.167627 8.335533 8.182856 6.506976 3.414675 9.223737 9.161584 4.658852 3.885642 2.155971 5.080384 3.406331 1.088800 2.157971 8.655763 8.359208 7.300370 6.142026 5.770151 10.125315 10.023459 5.508377 4.973984 2.476545 4.732690 4.305638 0.000000 7.546361 8.933640 8.541681 10.146470 9.410127 8.345915 3.896765 10.893022 10.564386 5.361719 3.408798 3.410010 6.215684 2.160291 2.159582 1.087395 10.631913 9.316096 9.209727 7.776947 7.800916 11.867318 11.325739 5.915855 4.306279 4.303435 6.170699 2.487040 2.487210 0.000000 1.5605504 0.2067747 0.1941669 -9.90706 -9.90686 -9.90624 -9.90531 -9.89929 -9.89874 -9.89732 -9.89685 -9.89621 -9.89384 -9.89310 -0.99188 -0.79152 -0.78206 -0.72384 -0.71246 -0.68545 -0.67499 -0.65148 -0.62502 -0.57113 -0.55477 -0.54702 -0.52961 -0.51119 -0.48884 -0.46116 -0.44238 -0.43107 -0.42055 -0.40394 -0.39527 -0.38809 -0.37803 -0.37496 -0.37223 -0.35993 -0.34827 -0.34637 -0.33178 -0.32438 -0.31745 -0.30387 -0.30263 -0.29746 -0.29550 -0.24208 -0.22863 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-1179.2229 -179.4133 29.4230 -6.1207 26.0912 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 0 0 196.15989999999994 AuxInfo=1/0/N:6,16,14,15,8,9,4,11,12,5,10,13,2,7,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;;s4;s5s8;s7;s7;s7;s1s10;s11;s12;s14s15;s4;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475456 0.000000 1.429686 1.421083 0.000000 3.742026 1.418556 2.418811 0.000000 2.419766 2.480474 1.409358 2.817624 0.000000 2.946451 1.517342 2.567276 2.560818 3.872397 0.000000 3.795535 5.454255 4.945836 6.786021 5.929587 5.014395 0.000000 4.231640 2.473793 2.803851 1.413596 2.442591 3.866743 7.542462 0.000000 3.719881 2.865806 2.436900 2.448131 1.412292 4.382264 7.175519 1.413764 0.000000 2.398945 4.318928 3.670234 5.693396 4.671413 4.053049 1.471986 6.395976 5.969595 0.000000 4.881550 6.658736 6.149334 8.034566 7.140983 6.081329 1.425345 8.828470 8.438052 2.491276 0.000000 4.472268 5.729900 5.349191 6.921005 6.265077 5.339908 1.427316 7.655746 7.372604 2.556104 2.441838 0.000000 1.408338 3.120204 2.423605 4.435133 3.448956 3.172936 2.526733 5.076721 4.680991 1.361004 3.776502 3.069313 0.000000 6.196208 7.837929 7.400312 9.177274 8.383374 7.189905 2.472241 9.997418 9.645501 3.799370 1.410730 2.823489 4.990057 0.000000 5.875458 7.062139 6.746612 8.216589 7.648017 6.570621 2.467470 8.975627 8.725827 3.837603 2.815213 1.408708 4.474522 2.441379 0.000000 6.623561 8.021431 7.665707 9.266079 8.613785 7.410289 2.862996 10.071593 9.782038 4.333935 2.448701 2.453877 5.280464 1.413747 1.416497 0.000000 4.635192 2.168867 3.414319 1.096625 3.914152 2.754377 7.395759 2.176135 3.439574 6.395411 8.616401 7.464427 5.201182 9.700546 8.689991 9.741320 0.000000 2.604640 3.455780 2.161535 3.911455 1.094352 4.727645 5.901208 3.446759 2.194589 4.653754 7.036647 6.311294 3.594918 8.282278 7.672782 8.569982 5.007932 0.000000 4.011670 2.167758 3.462933 2.661188 4.635893 1.102993 5.978982 4.066249 4.876338 5.101538 6.993738 6.232528 4.266063 8.038550 7.381847 8.217887 2.403517 5.583332 0.000000 2.751644 2.173741 2.803844 3.353643 4.153634 1.104620 4.757476 4.548556 4.869435 3.693205 5.643357 5.363356 3.089572 6.832116 6.598574 7.256054 3.633545 4.857702 1.792485 0.000000 3.137003 2.189859 3.001184 3.234445 4.326398 1.106092 4.335480 4.488741 4.932314 3.641161 5.452384 4.463196 2.854956 6.436565 5.618914 6.515437 3.405565 5.096902 1.783560 1.771371 0.000000 5.326891 3.459489 3.899182 2.177303 3.437402 4.737007 8.590859 1.095362 2.180462 7.475575 9.892423 8.635297 6.148770 11.037723 9.923789 11.060420 2.502088 4.359894 4.744962 5.470302 5.358740 0.000000 4.594294 3.960951 3.430410 3.443691 2.176451 5.477220 8.008870 2.183675 1.095168 6.816025 9.262932 8.182333 5.559135 10.462369 9.516324 10.584839 4.347781 2.533596 5.950458 5.940352 6.011829 2.519391 0.000000 2.574010 4.698851 3.977193 6.095482 4.931491 4.418777 2.199322 6.771626 6.280308 1.097859 2.666897 3.508614 2.099546 4.075983 4.666256 4.903426 6.817948 4.820976 5.439981 3.806780 4.226311 7.864574 7.098705 0.000000 4.897546 6.820293 6.256524 8.230722 7.239339 6.236930 2.179704 9.014955 8.580271 2.682161 1.097211 3.437069 4.041506 2.174364 3.912421 3.440359 8.836968 7.085313 7.146416 5.622820 5.773586 10.098168 9.396633 2.388679 0.000000 4.164547 5.124525 4.791994 6.192946 5.630057 4.905221 2.192699 6.863400 6.622148 2.806819 3.443122 1.096185 2.799269 3.919435 2.163850 3.438504 6.737528 5.756327 5.780994 5.136348 4.008089 7.796191 7.413124 3.884545 4.353960 0.000000 2.121153 3.037809 2.558689 4.179833 3.486613 3.187853 2.871446 4.806490 4.526469 2.182751 4.269147 2.873719 1.097778 5.291078 4.241699 5.288928 4.890977 3.767104 4.202599 3.462740 2.649431 5.815971 5.398975 3.115639 4.757608 2.233336 0.000000 7.054375 8.762222 8.315439 10.127187 9.302903 8.058931 3.459716 10.964508 10.595563 4.664552 2.173665 3.919409 5.929778 1.095942 3.437697 2.179829 10.641697 9.163613 8.881437 7.607589 7.351765 12.016716 11.409133 4.746122 2.497898 5.015360 6.318405 0.000000 6.552325 7.502208 7.263487 8.538765 8.101585 7.060986 3.456254 9.263360 9.070819 4.723635 3.911407 2.171005 5.149987 3.435662 1.096208 2.179585 8.959183 8.168871 7.806714 7.236862 6.047276 10.146224 9.829309 5.634781 5.008615 2.481807 4.707258 4.345659 0.000000 7.712203 9.050167 8.730077 10.267055 9.667276 8.404333 3.958477 11.081414 10.812822 5.429344 3.443328 3.446080 6.359278 2.183624 2.184955 1.095484 10.704777 9.620037 9.166533 8.274787 7.471971 12.050431 11.605119 5.977887 4.346938 4.339534 6.312384 2.517672 2.514261 0.000000 1.5547316 0.1948864 0.1918406 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6806 LenP2D= 22467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.033174550584 -654.107747153469 -0.074572602885 -654.227844964003 -0.120097810534 -653.832338130165 0.395506833839 -654.259279147620 -0.426941017455 -654.299867070065 -0.040587922445 -654.301775622973 -0.001908552909 -654.301884073132 -0.000108450159 -654.301896687144 -0.000012614011 -654.301899162495 -0.000002475351 -654.301831668233 0.000067494262 -654.301831979336 -0.000000311103 -654.301831869695 0.000000109641 -654.301832021693 -0.000000151998 -654.301832027279 -0.000000005586 -654.301832027400 -0.000000000121 -654.301832027409 -0.000000000009 -654.301832027419 -0.000000000010 -654.301832027 18 6.516308401960e+02 -3.419647287706e+03 1.164602407289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48812342e-01 3.92993659e-01 4.11311647e-01 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006321077 0.000916973 -0.000465446 -0.000675548 -0.001104701 0.000005988 0.003969710 -0.007010100 -0.003897365 0.002869839 0.003439138 0.001835287 0.000619948 -0.003295890 0.000211968 -0.008602483 0.008304377 -0.010518672 0.009883461 -0.003779280 -0.005188331 0.010910371 0.002505803 0.004863121 0.005801860 -0.009090019 0.004702799 -0.022024661 0.001880488 0.000748247 -0.001986687 -0.002528422 -0.004167140 0.000584548 0.004366125 0.004819809 0.004252625 -0.005443058 -0.015412134 -0.008443981 -0.006491432 -0.002105254 0.001432215 0.008571386 0.006432949 -0.010166612 0.001716147 0.003555443 0.001309205 0.004590440 -0.000489822 -0.002093998 -0.002580403 -0.001099256 0.003499160 0.002253975 0.000289795 -0.001117143 -0.000131148 0.000488242 -0.003113943 0.003351155 0.003164222 0.004255252 0.000522120 0.001497910 0.002535491 -0.003334662 0.001674572 0.004842193 -0.003574244 -0.000210452 0.001377346 -0.004401317 -0.002856163 0.004927685 0.003787615 -0.000419489 -0.001279010 0.003432334 0.009030474 -0.003919477 -0.002846645 -0.000744316 -0.000794472 0.004391242 0.002451017 -0.005173969 0.001582001 0.001801998 0.022024661 0.005210977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.311286912883 -654.311334559234 -0.000047646352 -654.311334309216 0.000000250018 -654.311334701515 -0.000000392298 -654.311334727154 -0.000000025640 -654.311334734466 -0.000000007312 -654.311334734872 -0.000000000405 -654.311334734897 -0.000000000026 -654.311334734907 -0.000000000010 -654.311334735 9 6.508657693475e+02 -3.393823307554e+03 1.152113428357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.803050 -9.966482 -9.959038 -9.926220 -9.918387 -9.913244 -9.912429 -9.912171 -9.911193 -9.904443 -9.903386 -9.902757 -9.901891 -9.901164 -9.900606 -9.896940 -0.982686 -0.785844 -0.775457 -0.719205 -0.707173 -0.683386 -0.671703 -0.649764 -0.623564 -0.571283 -0.552366 -0.545545 -0.530057 -0.508041 -0.485311 -0.460075 -0.440181 -0.428751 -0.418113 -0.406984 -0.394839 -0.381765 -0.374813 -0.371763 -0.370281 -0.357234 -0.349634 -0.340902 -0.332971 -0.324447 -0.319087 -0.306119 -0.302183 -0.299420 -0.291533 -0.250388 -0.228707 -0.223578 -0.220086 -0.179303 -0.060821 -0.042493 -0.040025 -0.033901 0.018958 0.056113 0.080985 0.095818 0.096117 0.105917 0.111437 0.118916 0.129433 0.134759 0.136418 0.137047 0.141629 0.143534 0.157431 0.162031 0.168324 0.176727 0.189046 0.198723 0.205888 0.218898 0.226775 0.231928 0.237422 0.248006 0.258157 0.266074 0.270518 0.274687 0.281163 0.286723 0.293191 0.307398 0.323592 0.330249 0.333703 0.342157 0.347861 0.348843 0.361048 0.362461 0.364531 0.370837 0.376576 0.380473 0.381929 0.391093 0.400942 0.401467 0.404425 0.406407 0.415826 0.420488 0.426946 0.435608 0.440873 0.445828 0.453933 0.472668 0.478662 0.491218 0.500377 0.514893 0.523069 0.549464 0.571281 0.576294 0.600503 0.609085 0.614002 0.623550 0.634199 0.654096 0.669218 0.679445 0.702254 0.706797 0.732035 0.747754 0.798932 0.849455 0.876874 0.891823 0.909878 0.913656 0.929227 0.941396 0.946828 0.962441 0.978217 0.985344 1.017554 1.025948 1.057534 1.074677 1.107678 1.111597 1.125607 1.161672 1.170187 1.173600 1.194905 1.215387 1.274015 1.291710 1.310654 1.340552 1.427129 1.453726 1.484540 1.763048 22.275820 22.313140 22.468925 22.524353 22.556150 22.561297 22.571254 22.619246 22.637711 22.647400 22.670035 22.688388 22.739034 22.771453 22.777309 41.551490 29.116069 15.955913 15.956568 15.955507 15.955841 15.956008 15.954508 15.955275 15.956145 15.955819 15.955786 15.954832 15.956280 15.954972 15.954154 15.955874 2.555044 1.537467 1.496124 1.623465 1.530142 1.689748 1.601287 1.707070 1.537100 1.651644 1.439699 1.430785 1.564677 1.445901 1.325297 1.095421 1.273071 1.343050 1.375694 1.349188 1.312996 1.203691 1.248571 1.236061 1.185408 1.401922 1.175600 1.387295 1.270668 1.211680 1.279121 1.405830 1.500077 1.482467 1.511023 1.330975 1.190344 1.130010 1.366435 1.581285 1.457874 1.412509 1.540056 1.381274 1.533128 2.013822 1.531763 1.484145 1.164847 1.267719 1.608556 1.359862 1.224609 1.156246 1.305180 1.207072 1.182678 1.232392 1.053398 1.197200 1.207188 1.181489 1.625014 1.762606 0.967253 1.153797 1.145136 0.986387 1.266661 1.413821 1.341290 1.240309 1.519672 1.347951 1.314949 1.378991 1.334807 1.304671 1.729031 1.445075 1.479345 1.663126 1.756257 1.888135 1.905385 1.761385 1.713543 1.665543 1.492816 1.580968 1.529275 1.741701 1.816800 2.170624 1.805882 1.659137 1.969632 1.829755 1.712108 1.999885 2.272232 1.753568 2.121371 1.797999 1.605666 1.580986 1.915273 1.900066 1.985902 2.062394 1.982326 2.732466 2.056198 2.304467 2.331268 2.984871 3.045986 2.085552 2.011370 2.201225 2.735229 2.355428 2.536160 2.455259 2.415674 2.641679 2.885693 2.919751 2.987866 2.919902 2.998822 2.860723 2.937744 2.963126 2.915091 2.977048 2.901978 2.980470 2.882515 2.919994 2.707854 2.686296 2.592015 2.726121 2.721367 2.775165 2.646094 2.650042 2.684692 2.703841 2.682760 2.777587 2.861696 2.862098 2.896723 5.378859 57.408118 57.408198 57.398034 57.408326 57.405536 57.408285 57.406443 57.401430 57.397746 57.393864 57.389219 57.397622 57.396985 57.382191 57.379289 105.841618 6.508657693475D+02 PT2501.400S Sat Feb 3 08:55:28 2018 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 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.275049 0.312848 0.161293 -0.358972 -0.364517 -0.818018 0.426605 -0.240135 -0.217052 -0.354471 -0.410622 -0.410130 -0.119585 -0.230593 -0.234235 -0.249141 0.239408 0.261064 0.234859 0.258497 0.232691 0.230596 0.234615 0.252379 0.240364 0.236233 0.274418 0.228171 0.226826 0.231653 0.00000 -9.91324 -9.91243 -9.91217 -9.91119 -9.90444 -9.90339 -9.90276 -9.90189 -9.90116 -9.90061 -9.89694 -0.98269 -0.78584 -0.77546 -0.71921 -0.70717 -0.68339 -0.67170 -0.64976 -0.62356 -0.57128 -0.55237 -0.54555 -0.53006 -0.50804 -0.48531 -0.46007 -0.44018 -0.42875 -0.41811 -0.40698 -0.39484 -0.38176 -0.37481 -0.37176 -0.37028 -0.35723 -0.34963 -0.34090 -0.33297 -0.32445 -0.31909 -0.30612 -0.30218 -0.29942 -0.29153 -0.25039 -0.22871 -0.22358 -0.22009 -0.17930 -0.06082 -0.04249 -0.04002 -0.03390 0.01896 0.05611 0.08098 0.09582 0.09612 0.10592 0.11144 0.11892 0.12943 0.13476 0.13642 0.13705 0.14163 0.14353 0.15743 0.16203 0.16832 0.17673 0.18905 0.19872 0.20589 0.21890 0.22678 0.23193 0.23742 0.24801 0.25816 0.26607 0.27052 0.27469 0.28116 0.28672 0.29319 0.30740 0.32359 0.33025 0.33370 0.34216 0.34786 0.34884 0.36105 0.36246 0.36453 0.37084 0.37658 0.38047 0.38193 0.39109 0.40094 0.40147 0.40442 0.40641 0.41583 0.42049 0.42695 0.43561 0.44087 0.44583 0.45393 0.47267 0.47866 0.49122 0.50038 0.51489 0.52307 0.54946 0.57128 0.57629 0.60050 0.60908 0.61400 0.62355 0.63420 0.65410 0.66922 0.67944 0.70225 0.70680 0.73204 0.74775 0.79893 0.84946 0.87687 0.89182 0.90988 0.91366 0.92923 0.94140 0.94683 0.96244 0.97822 0.98534 1.01755 1.02595 1.05753 1.07468 1.10768 1.11160 1.12561 1.16167 1.17019 1.17360 1.19491 1.21539 1.27401 1.29171 1.31065 1.34055 1.42713 1.45373 1.48454 1.76305 22.27582 22.31314 22.46893 22.52435 22.55615 22.56130 22.57125 22.61925 22.63771 22.64740 22.67004 22.68839 22.73903 22.77145 22.77731 41.55149 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 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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 H 1S 2S 18 H 1S 2S 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 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|18 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S 1.13228 0.85943 0.94050 0.90813 0.96613 1.24020 1.23774 0.16334 0.41304 0.42347 1.17440 0.81397 0.75634 0.38822 0.89054 0.88569 0.80387 -0.04758 -0.11388 0.13669 1.17445 0.81389 0.76880 0.36265 0.77009 0.92401 0.83712 0.03752 -0.01057 0.13478 1.17441 0.81406 0.75347 0.54600 0.88467 0.92038 0.80182 0.08714 0.19611 0.20606 1.17438 0.81408 0.75352 0.53811 0.89587 0.92587 0.79888 0.05983 0.18970 0.20239 1.17418 0.81431 0.72238 0.73374 0.92112 0.90321 0.91101 0.19936 0.20628 0.20593 1.17440 0.81400 0.76021 0.40743 0.90598 0.80251 0.88326 -0.11469 0.08707 -0.20829 1.17441 0.81417 0.75506 0.52530 0.90935 0.89740 0.79887 0.16051 0.00393 0.19673 1.17442 0.81417 0.75540 0.52470 0.89143 0.91119 0.80201 0.06905 0.05460 0.22104 1.17431 0.81409 0.74710 0.51743 0.90223 0.84290 0.89520 0.03385 0.22328 0.19554 1.17439 0.81407 0.75219 0.55045 0.91250 0.80704 0.89057 0.06090 0.23810 0.19714 1.17437 0.81404 0.74947 0.55828 0.92646 0.80532 0.88378 0.14653 0.20706 0.13118 1.17448 0.81406 0.77095 0.44624 0.82579 0.82846 0.88143 0.00609 0.20018 0.18446 1.17442 0.81414 0.75470 0.52886 0.92757 0.79349 0.88335 0.10234 0.17862 0.07977 1.17442 0.81413 0.75538 0.52241 0.91040 0.79826 0.89435 -0.03032 0.22369 0.16775 1.17441 0.81418 0.75463 0.52770 0.92725 0.80049 0.87578 0.12319 0.19882 0.05411 0.51588 0.25060 0.51132 0.23203 0.51086 0.26500 0.50594 0.24432 0.50836 0.25167 0.51559 0.25552 0.51537 0.25247 0.51102 0.24576 0.51624 0.25692 0.51855 0.26479 0.51540 0.24204 0.51644 0.25899 0.51642 0.26095 0.51596 0.25632 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 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284258 0.311742 0.187273 -0.384107 -0.352630 -0.791527 0.488130 -0.235733 -0.218013 -0.345911 -0.397344 -0.396499 -0.132133 -0.237258 -0.230462 -0.250562 0.233523 0.256656 0.224139 0.249741 0.239972 0.228886 0.232163 0.243222 0.226840 0.216661 0.242563 0.224572 0.222626 0.227729 0.00000 3.84383736e-01 4.89674561e-01 2.87890264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9770 1.2446 0.7317 1.7433 -82.6558 -92.4765 -91.7925 1.1055 4.4766 0.7619 6.3191 -3.5015 -2.8176 1.1055 4.4766 0.7619 -6.0511 -5.9506 -14.4573 22.1693 12.8833 13.5647 -17.1814 -0.3394 -0.7305 -28.2373 -6042.8021 -603.4064 -498.2326 74.0924 148.1404 113.1439 -12.7589 -38.1325 23.6082 -1195.0322 -1177.6433 -178.3977 26.1842 -3.7154 22.2069 0 -654.3113347 4.853E-9 2.878E-5 4.6981113,-2.6032936,-2.0948177,0.8219137,3.3282604,0.5664672 C01 [X(C15H14O1)] 0.3843837 0.4896746 0.2878903 @ 0.000126888 0.000058237 -0.000048782 0.000013699 0.000018461 -0.000016712 -0.000088417 -0.000067757 -0.000019096 0.000004859 0.000013101 -0.000003794 0.000017486 0.000015100 0.000009028 0.000027778 -0.000039600 0.000022237 -0.000040522 0.000035666 -0.000021025 -0.000000810 0.000017171 -0.000002736 -0.000010181 -0.000006630 -0.000006486 0.000021407 -0.000038651 -0.000012570 -0.000001832 -0.000006215 -0.000003869 0.000021180 0.000001638 0.000021294 -0.000107092 -0.000014894 0.000106384 0.000006231 -0.000017931 -0.000003950 -0.000023102 0.000006863 0.000006895 0.000022897 0.000008527 0.000019714 -0.000000099 0.000000122 -0.000011432 0.000000027 -0.000002175 0.000006385 -0.000011815 0.000011501 -0.000011896 -0.000007612 0.000003936 -0.000015263 -0.000008636 0.000000721 -0.000004788 0.000003013 0.000002480 -0.000010330 0.000000698 0.000005395 0.000000824 0.000012021 -0.000008754 0.000011403 0.000002638 -0.000004182 0.000007971 0.000005129 -0.000011500 -0.000009576 0.000022346 0.000019388 -0.000024410 -0.000005759 -0.000002225 0.000012308 0.000000955 0.000003519 0.000001025 -0.000003376 -0.000001310 0.000001245 196.15989999999994 AuxInfo=1/0/N:6,16,14,15,8,9,4,11,12,5,10,13,2,7,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;;s4;s5s8;s7;s7;s7;s1s10;s11;s12;s14s15;s4;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000249570 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:6,16,14,15,8,9,4,11,12,5,10,13,2,7,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;;s4;s5s8;s7;s7;s7;s1s10;s11;s12;s14s15;s4;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-891.inp" -scrdir="/scratch/" chk=000249570-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 000249570 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000130 0.000035 0.036093 0.014018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.5327488419 188 440 188 56 56 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 30 30 30 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 0 0 196.15989999999994 AuxInfo=1/0/N:6,16,14,15,8,9,4,11,12,5,10,13,2,7,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;;s4;s5s8;s7;s7;s7;s1s10;s11;s12;s14s15;s4;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475457 0.000000 1.429686 1.421084 0.000000 3.742027 1.418556 2.418811 0.000000 2.419766 2.480474 1.409358 2.817625 0.000000 2.946450 1.517341 2.567276 2.560819 3.872397 0.000000 3.795534 5.454256 4.945836 6.786021 5.929586 5.014394 0.000000 4.231640 2.473794 2.803851 1.413597 2.442591 3.866743 7.542462 0.000000 3.719881 2.865806 2.436900 2.448131 1.412293 4.382264 7.175519 1.413764 0.000000 2.398944 4.318929 3.670234 5.693396 4.671413 4.053049 1.471986 6.395977 5.969595 0.000000 4.881549 6.658736 6.149334 8.034566 7.140982 6.081329 1.425345 8.828470 8.438052 2.491275 0.000000 4.472267 5.729900 5.349192 6.921005 6.265077 5.339908 1.427316 7.655747 7.372604 2.556104 2.441837 0.000000 1.408338 3.120205 2.423605 4.435133 3.448956 3.172936 2.526733 5.076721 4.680991 1.361004 3.776501 3.069313 0.000000 6.196208 7.837930 7.400312 9.177274 8.383373 7.189904 2.472241 9.997418 9.645502 3.799370 1.410730 2.823488 4.990057 0.000000 5.875458 7.062140 6.746613 8.216589 7.648017 6.570622 2.467470 8.975628 8.725827 3.837603 2.815213 1.408708 4.474522 2.441379 0.000000 6.623561 8.021432 7.665707 9.266080 8.613785 7.410289 2.862997 10.071594 9.782039 4.333936 2.448702 2.453877 5.280464 1.413747 1.416497 0.000000 4.635192 2.168866 3.414319 1.096625 3.914152 2.754377 7.395759 2.176135 3.439574 6.395411 8.616400 7.464427 5.201182 9.700545 8.689991 9.741319 0.000000 2.604641 3.455781 2.161535 3.911456 1.094352 4.727645 5.901208 3.446759 2.194590 4.653754 7.036647 6.311294 3.594919 8.282278 7.672783 8.569982 5.007932 0.000000 4.011671 2.167758 3.462934 2.661189 4.635893 1.102994 5.978982 4.066251 4.876338 5.101538 6.993737 6.232528 4.266063 8.038550 7.381847 8.217887 2.403517 5.583332 0.000000 2.751644 2.173740 2.803844 3.353643 4.153634 1.104619 4.757476 4.548556 4.869435 3.693205 5.643357 5.363356 3.089572 6.832116 6.598574 7.256054 3.633545 4.857702 1.792484 0.000000 3.137003 2.189859 3.001184 3.234445 4.326397 1.106092 4.335480 4.488742 4.932314 3.641161 5.452384 4.463196 2.854956 6.436566 5.618915 6.515438 3.405564 5.096902 1.783559 1.771371 0.000000 5.326892 3.459489 3.899182 2.177303 3.437403 4.737007 8.590859 1.095362 2.180462 7.475575 9.892423 8.635297 6.148771 11.037723 9.923790 11.060421 2.502088 4.359894 4.744963 5.470302 5.358740 0.000000 4.594294 3.960951 3.430411 3.443691 2.176451 5.477220 8.008869 2.183675 1.095168 6.816025 9.262932 8.182333 5.559136 10.462369 9.516324 10.584839 4.347781 2.533596 5.950458 5.940352 6.011828 2.519391 0.000000 2.574009 4.698851 3.977193 6.095482 4.931491 4.418776 2.199322 6.771627 6.280308 1.097859 2.666897 3.508614 2.099545 4.075983 4.666256 4.903426 6.817947 4.820976 5.439981 3.806779 4.226311 7.864574 7.098705 0.000000 4.897546 6.820293 6.256524 8.230722 7.239339 6.236929 2.179705 9.014955 8.580271 2.682161 1.097212 3.437069 4.041506 2.174364 3.912421 3.440359 8.836968 7.085313 7.146415 5.622820 5.773587 10.098169 9.396634 2.388679 0.000000 4.164547 5.124525 4.791995 6.192946 5.630057 4.905221 2.192700 6.863400 6.622148 2.806820 3.443123 1.096186 2.799269 3.919436 2.163850 3.438504 6.737527 5.756328 5.780994 5.136348 4.008089 7.796192 7.413124 3.884546 4.353961 0.000000 2.121153 3.037809 2.558689 4.179833 3.486612 3.187852 2.871446 4.806490 4.526469 2.182751 4.269147 2.873719 1.097778 5.291078 4.241700 5.288929 4.890976 3.767104 4.202599 3.462739 2.649431 5.815971 5.398975 3.115639 4.757609 2.233336 0.000000 7.054375 8.762222 8.315440 10.127188 9.302903 8.058931 3.459716 10.964509 10.595563 4.664553 2.173666 3.919409 5.929778 1.095942 3.437697 2.179829 10.641697 9.163614 8.881437 7.607590 7.351766 12.016717 11.409134 4.746123 2.497898 5.015360 6.318405 0.000000 6.552325 7.502208 7.263487 8.538764 8.101584 7.060986 3.456253 9.263360 9.070818 4.723635 3.911407 2.171005 5.149987 3.435663 1.096208 2.179586 8.959182 8.168871 7.806713 7.236861 6.047276 10.146224 9.829309 5.634781 5.008616 2.481806 4.707258 4.345659 0.000000 7.712203 9.050168 8.730078 10.267055 9.667276 8.404333 3.958477 11.081415 10.812822 5.429344 3.443328 3.446080 6.359278 2.183624 2.184955 1.095483 10.704777 9.620037 9.166532 8.274787 7.471971 12.050431 11.605119 5.977887 4.346938 4.339534 6.312384 2.517672 2.514261 0.000000 C15H14O 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 0 0 196.15989999999994 AuxInfo=1/0/N:6,16,14,15,8,9,4,11,12,5,10,13,2,7,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30OC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;;s4;s5s8;s7;s7;s7;s1s10;s11;s12;s14s15;s4;s5;s6;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5547314 0.1948864 0.1918406 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= 7750 NPrTT= 39718 LenC2= 6806 LenP2D= 22467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.39D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.059956765018 -654.120029055901 -0.060072290883 -654.226159157794 -0.106130101894 -653.926432943439 0.299726214355 -654.285609178518 -0.359176235079 -654.310821952465 -0.025212773947 -654.311472034835 -0.000650082370 -654.311518054316 -0.000046019481 -654.311524896255 -0.000006841939 -654.311335919537 0.000188976718 -654.311335714047 0.000000205490 -654.311336233922 -0.000000519875 -654.311336360330 -0.000000126409 -654.311336380717 -0.000000020387 -654.311336381247 -0.000000000529 -654.311336381351 -0.000000000104 -654.311336381353 -0.000000000002 -654.311336381 17 6.508657835615e+02 -3.393823351603e+03 1.152113482818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 7.05D+02 2.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 1.31D+02 2.66D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 5.63D-01 8.55D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 1.93D-04 1.33D-03. 62 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 2.80D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 2.06D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 7.60D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.370 -7.252 125.158 17.963 7.251 120.103 503.154 -17.153 240.914 46.485 26.738 229.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.700S Sat Feb 3 09:02:07 2018 -18.80305 -9.96648 -9.95904 -9.92622 -9.91838 -9.91324 -9.91243 -9.91217 -9.91119 -9.90444 -9.90338 -9.90276 -9.90189 -9.90116 -9.90060 -9.89694 -0.98268 -0.78585 -0.77546 -0.71920 -0.70717 -0.68338 -0.67170 -0.64976 -0.62356 -0.57128 -0.55237 -0.54554 -0.53006 -0.50804 -0.48531 -0.46007 -0.44018 -0.42875 -0.41811 -0.40698 -0.39484 -0.38176 -0.37481 -0.37176 -0.37028 -0.35723 -0.34964 -0.34090 -0.33297 -0.32445 -0.31909 -0.30612 -0.30218 -0.29942 -0.29153 -0.25039 -0.22871 -0.22358 -0.22009 -0.17930 -0.06082 -0.04249 -0.04002 -0.03390 0.01896 0.05611 0.08099 0.09582 0.09611 0.10592 0.11144 0.11892 0.12943 0.13476 0.13642 0.13705 0.14163 0.14353 0.15743 0.16203 0.16832 0.17673 0.18905 0.19872 0.20588 0.21890 0.22678 0.23194 0.23741 0.24801 0.25816 0.26607 0.27052 0.27469 0.28117 0.28672 0.29320 0.30741 0.32360 0.33026 0.33371 0.34216 0.34786 0.34885 0.36105 0.36246 0.36453 0.37084 0.37657 0.38048 0.38193 0.39110 0.40094 0.40147 0.40442 0.40640 0.41582 0.42050 0.42695 0.43560 0.44087 0.44584 0.45393 0.47266 0.47866 0.49120 0.50038 0.51489 0.52306 0.54946 0.57128 0.57629 0.60050 0.60908 0.61400 0.62355 0.63419 0.65409 0.66921 0.67943 0.70225 0.70680 0.73203 0.74776 0.79893 0.84945 0.87688 0.89182 0.90988 0.91366 0.92922 0.94139 0.94683 0.96244 0.97822 0.98534 1.01755 1.02596 1.05753 1.07468 1.10768 1.11159 1.12561 1.16167 1.17019 1.17360 1.19491 1.21539 1.27401 1.29172 1.31065 1.34055 1.42712 1.45372 1.48453 1.76304 22.27582 22.31314 22.46893 22.52435 22.55615 22.56130 22.57126 22.61924 22.63771 22.64740 22.67004 22.68839 22.73903 22.77145 22.77731 41.55149 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 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284254 0.311726 0.187302 -0.384100 -0.352584 -0.791603 0.488160 -0.235736 -0.218021 -0.345939 -0.397390 -0.396437 -0.132163 -0.237222 -0.230495 -0.250571 0.233513 0.256645 0.224151 0.249759 0.239985 0.228886 0.232170 0.243232 0.226849 0.216636 0.242574 0.224558 0.222636 0.227730 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 O C C C C C C C C C C C C C C C -0.284254 0.311726 0.187302 -0.150587 -0.095939 -0.077707 0.488160 -0.006850 0.014149 -0.102707 -0.170541 -0.179800 0.110411 -0.012664 -0.007859 -0.022842 0.00000 3.69067273e-01 4.97867869e-01 2.93873821e-01 2.88370397e+02 -7.25206603e+00 1.25157544e+02 1.79627284e+01 7.25125692e+00 1.20102768e+02 -7.2083 -0.0007 -0.0004 -0.0003 6.2517 6.7036 22.3436 28.7273 47.2038 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 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|A|A|A|A|A|A 22.0773 28.6203 47.1718 87.5926 126.7837 140.8646 161.1709 207.4570 239.9593 266.4727 285.6664 314.4653 403.9341 420.4456 431.0382 459.5403 509.6002 517.8032 554.0055 579.2132 616.1624 628.6891 696.0537 718.1164 734.5998 762.5726 770.0832 811.2544 831.3290 846.5945 862.0106 868.9773 906.2974 943.7031 943.9353 971.2197 983.8508 984.4011 987.0914 990.8592 1026.4627 1036.6015 1044.7741 1057.4751 1088.4392 1108.8006 1168.0830 1171.3386 1175.1491 1192.6043 1217.1404 1234.2209 1277.4245 1290.4186 1314.5400 1332.7584 1373.7676 1381.1280 1403.6628 1429.1791 1439.6404 1465.0746 1472.3037 1480.3749 1486.2154 1580.1976 1585.7646 1611.1816 1613.2328 1663.9703 2984.4440 3063.0011 3094.6665 3110.0437 3117.2735 3120.3169 3122.4717 3124.2460 3136.0112 3139.3378 3145.2683 3156.5534 3163.7867 3172.0528 3.6524 4.5543 4.9775 3.5675 2.0787 1.5514 2.3513 2.7487 4.8725 4.0603 4.3037 4.0029 2.7952 3.7500 4.0909 3.3103 3.2123 4.3684 5.7970 4.0458 6.4342 6.4922 1.6856 2.7352 4.3621 1.7233 1.5069 4.9583 1.6601 1.3940 1.7084 2.4785 1.4018 1.3761 1.1861 1.3917 1.3256 1.5850 6.1009 1.3196 2.2436 2.1239 1.5397 3.5918 1.8014 1.9768 1.1575 1.1040 1.9246 1.1167 2.0238 2.2180 1.5025 2.0041 1.2629 1.2819 7.2891 6.2383 1.2380 2.0956 2.3437 1.0929 1.6747 1.4946 2.3053 5.6944 6.0581 6.7030 6.2423 5.6938 1.0378 1.0959 1.1000 1.0954 1.0866 1.0874 1.0862 1.0871 1.0913 1.0893 1.0962 1.0945 1.1015 1.0999 0.0010 0.0022 0.0065 0.0161 0.0197 0.0181 0.0360 0.0697 0.1653 0.1699 0.2069 0.2332 0.2687 0.3906 0.4478 0.4119 0.4915 0.6901 1.0483 0.7997 1.4392 1.5119 0.4811 0.8311 1.3869 0.5904 0.5265 1.9226 0.6760 0.5887 0.7479 1.1027 0.6784 0.7221 0.6227 0.7735 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