Gaussian 09 GINC-KIMIK2021 CBGUSER 000230748 EM64L-G09RevD.01 4-Jan-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 272.21279999999985 0 1 AuxInfo=1/0/N:19,21,20,22,13,15,14,16,17,18,7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:34O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13053.inp" -scrdir="/scratch/" chk=000230748.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 000230748 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 16 16 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 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 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 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 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 11 12 5 7 8 23 6 9 10 24 6 11 12 9 13 10 14 15 16 17 18 19 25 20 26 21 27 22 28 18 29 30 21 31 22 32 33 34 1.2092 1.2092 1.5248 1.5283 1.5283 1.1072 1.5248 1.5283 1.5283 1.1072 1.3523 1.4887 1.4886 1.4246 1.3849 1.4246 1.3849 1.3849 1.3849 1.5031 1.5031 1.4082 1.0879 1.4082 1.0879 1.4082 1.0879 1.4082 1.0879 1.3344 1.094 1.094 1.3929 1.0892 1.3929 1.0892 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 7 7 8 6 6 6 9 9 10 3 3 6 4 4 5 3 3 9 3 3 10 4 4 7 4 4 8 1 1 5 2 2 6 7 7 19 8 8 20 9 9 21 10 10 22 11 11 18 12 12 17 13 13 21 14 14 22 15 15 19 16 16 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 23 8 23 23 9 10 24 10 24 24 6 11 11 5 12 12 9 13 13 10 14 14 7 15 15 8 16 16 5 17 17 6 18 18 19 25 25 20 26 26 21 27 27 22 28 28 18 29 29 17 30 30 21 31 31 22 32 32 19 33 33 20 34 34 104.9267 104.929 113.0073 104.87 114.0736 114.0757 104.928 104.9281 113.0073 104.8697 114.0747 114.0747 114.7467 122.5942 122.6592 114.7465 122.5943 122.6592 113.2025 126.2368 120.5604 113.2031 126.2362 120.5605 113.2028 126.2364 120.5606 113.203 126.2364 120.5604 123.4936 121.876 114.6303 123.4935 121.8762 114.6303 118.691 121.1342 120.1748 118.6911 121.1335 120.1754 118.691 121.1344 120.1746 118.6912 121.1334 120.1755 122.7104 114.4585 122.8312 122.7106 114.4585 122.8309 120.7485 119.2642 119.9873 120.7485 119.2653 119.9863 120.7485 119.2642 119.9873 120.7485 119.2652 119.9863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 7 8 8 23 23 5 5 8 8 23 23 5 5 7 7 23 23 9 9 10 10 24 24 6 6 10 10 24 24 6 6 9 9 24 24 3 3 11 11 3 3 6 6 4 4 5 5 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 7 7 4 4 8 8 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 13 13 31 31 14 14 32 32 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 22 6 11 6 11 6 11 9 13 9 13 9 13 10 14 10 14 10 14 5 12 5 12 5 12 7 15 7 15 7 15 8 16 8 16 8 16 4 12 4 12 1 17 1 17 2 18 2 18 4 15 4 15 19 25 19 25 4 16 4 16 20 26 20 26 21 27 21 27 22 28 22 28 18 29 18 29 17 30 17 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 12 30 12 30 15 33 15 33 16 34 16 34 55.1213 -124.873 -55.1181 124.8877 179.9995 0.0052 -54.1542 126.0047 56.1276 -123.7135 -178.3575 1.8014 54.1514 -126.0081 -56.1288 123.7117 178.3576 -1.8018 -55.1193 124.89 55.1197 -124.8709 -179.9998 0.0096 54.1515 -126.0056 -56.1297 123.7132 178.3564 -1.8008 -54.1521 126.0065 56.129 -123.7124 -178.357 1.8015 -0.0013 179.9894 179.993 -0.0163 0.0804 -179.9639 -179.9135 0.0423 -0.0244 179.9753 179.9857 -0.0146 0.0016 -179.8513 179.8527 -0.0001 179.8321 -0.1514 0.0017 -179.9818 0.0004 179.8519 -179.8502 0.0012 -179.8319 0.1506 -0.0021 179.9805 -179.834 0.1496 -0.0017 179.9819 179.8315 -0.1513 0.0007 -179.982 179.9171 -0.0839 -0.0394 179.9596 -179.9828 0.0205 0.0175 -179.9793 -0.0014 179.9894 179.9822 -0.027 0.001 -179.9908 -179.9817 0.0264 0.002 -179.9889 -179.9818 0.0273 -0.0018 179.9894 179.9811 -0.0277 0.0105 -179.993 -179.9884 0.0081 -0.0004 179.9904 -179.9912 -0.0003 0.0009 -179.9902 179.9927 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 11185 LenP2D= 37214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.23D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00812 0.00821 0.00823 0.00957 0.01131 0.01144 0.01215 0.01336 0.01365 0.01407 0.01723 0.01736 0.01779 0.01873 0.02042 0.02042 0.02083 0.02083 0.02091 0.02091 0.02135 0.02135 0.02171 0.02172 0.02186 0.02187 0.02223 0.05211 0.05231 0.05403 0.05438 0.09006 0.09359 0.11052 0.13196 0.15498 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16088 0.18718 0.18773 0.19931 0.22000 0.22000 0.22450 0.22616 0.22762 0.24592 0.24600 0.25000 0.25000 0.25007 0.27743 0.27917 0.28101 0.28111 0.28263 0.29782 0.30128 0.31176 0.32595 0.32894 0.32984 0.33127 0.34360 0.34363 0.34910 0.34910 0.34910 0.34949 0.35052 0.35052 0.35052 0.35135 0.35342 0.37260 0.41480 0.41488 0.43080 0.43204 0.45685 0.45752 0.46927 0.46929 0.47888 0.47915 0.48890 0.57117 0.75678 1.00316 RFO step: Lambda=-1.23170218D-06. 1 2 3 0.00090574 0.00000150 0.00000000 0.00000138 0.00000083 0.00000083 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 R32 R33 R34 R35 R36 R37 R38 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.40811 2.40811 2.88963 2.91584 2.91584 2.07897 2.88963 2.91583 2.91584 2.07897 2.59979 2.79667 2.79667 2.68394 2.65507 2.68394 2.65507 2.65507 2.65507 2.82581 2.82581 2.68222 2.07088 2.68222 2.07088 2.68222 2.07088 2.68222 2.07088 2.58358 2.07095 2.07095 2.67109 2.07048 2.67109 2.07048 2.07048 2.07048 1.83743 1.83743 1.96060 1.83837 1.98793 1.98792 1.83742 1.83744 1.96060 1.83837 1.98793 1.98793 1.99201 2.16530 2.12587 1.99201 2.16530 2.12587 1.97226 2.20637 2.10453 1.97226 2.20637 2.10452 1.97226 2.20637 2.10452 1.97226 2.20637 2.10453 2.13501 2.11371 2.03446 2.13501 2.11371 2.03446 2.07732 2.10391 2.10195 2.07733 2.10390 2.10195 2.07733 2.10391 2.10195 2.07733 2.10390 2.10195 2.12286 2.02477 2.13556 2.12286 2.02477 2.13556 2.10133 2.08988 2.09197 2.10133 2.08988 2.09197 2.10133 2.08988 2.09197 2.10133 2.08988 2.09197 0.96883 -2.17284 -0.96886 2.17265 3.14158 -0.00009 -0.95647 2.19326 0.98056 -2.15290 -3.11191 0.03782 0.95647 -2.19329 -0.98055 2.15287 3.11191 -0.03785 -0.96887 2.17254 0.96882 -2.17295 3.14158 -0.00019 0.95648 -2.19325 -0.98055 2.15290 3.11191 -0.03782 -0.95646 2.19331 0.98056 -2.15286 -3.11191 0.03786 0.00003 -3.14139 -3.14149 0.00028 -0.00057 -3.14158 3.14094 -0.00007 0.00118 3.14132 -3.14061 -0.00047 0.00000 -3.13399 3.13398 0.00000 3.13213 -0.01163 -0.00077 3.13866 0.00000 3.13395 -3.13396 -0.00001 -3.13209 0.01166 0.00077 -3.13866 -3.13212 0.01163 0.00077 -3.13866 3.13210 -0.01166 -0.00076 3.13867 -3.14093 0.00055 0.00009 3.14157 3.14065 -0.00109 0.00049 -3.14124 0.00077 3.13968 -3.13866 0.00025 -0.00076 -3.13968 3.13867 -0.00024 -0.00077 -3.13969 3.13866 -0.00026 0.00076 3.13968 -3.13867 0.00025 -0.00031 3.14143 3.14140 -0.00004 0.00000 3.13892 -3.13891 0.00000 0.00000 -3.13892 3.13891 -0.00001 -0.00015 -0.00015 -0.00014 -0.00001 -0.00002 0.00000 -0.00014 -0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00001 0.00000 -0.00021 0.00000 -0.00021 -0.00021 -0.00021 -0.00010 -0.00010 -0.00013 -0.00009 -0.00013 -0.00009 -0.00013 -0.00009 -0.00013 -0.00009 -0.00033 -0.00004 -0.00004 -0.00020 -0.00006 -0.00020 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00010 0.00002 0.00007 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 0.00011 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 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0.00005 0.00012 -0.00016 0.00004 0.00012 -0.00016 0.00005 0.00012 -0.00008 -0.00046 0.00054 -0.00008 -0.00046 0.00054 0.00011 0.00010 -0.00021 0.00011 0.00010 -0.00021 0.00011 0.00010 -0.00021 0.00011 0.00010 -0.00021 -0.00002 0.00000 0.00021 0.00024 0.00010 0.00012 0.00019 -0.00052 0.00027 -0.00045 -0.00032 -0.00103 -0.00017 0.00051 -0.00023 0.00045 0.00035 0.00103 0.00022 0.00065 -0.00002 0.00041 0.00006 0.00050 -0.00018 0.00049 -0.00022 0.00044 0.00036 0.00103 0.00019 -0.00054 0.00027 -0.00046 -0.00030 -0.00103 -0.00014 -0.00056 -0.00017 -0.00059 0.00149 -0.00180 0.00152 -0.00177 -0.00422 0.00250 -0.00375 0.00297 -0.00004 -0.00066 0.00063 0.00001 0.00067 0.00091 -0.00009 0.00014 -0.00004 0.00064 -0.00067 0.00001 -0.00063 -0.00088 0.00009 -0.00015 -0.00063 -0.00087 0.00008 -0.00016 0.00067 0.00091 -0.00011 0.00013 -0.00156 -0.00147 0.00168 0.00178 0.00358 0.00414 -0.00305 -0.00250 0.00008 0.00015 -0.00015 -0.00008 -0.00010 -0.00017 0.00015 0.00008 -0.00008 -0.00014 0.00016 0.00010 0.00011 0.00016 -0.00014 -0.00008 0.00076 0.00017 0.00065 0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 -0.00006 0.00007 0.00001 -0.00005 -0.00005 -0.00049 -0.00001 -0.00001 -0.00001 -0.00049 0.00000 -0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00002 -0.00041 0.00002 -0.00041 -0.00041 -0.00041 -0.00036 -0.00036 -0.00028 -0.00024 -0.00028 -0.00025 -0.00028 -0.00024 -0.00028 -0.00025 -0.00053 -0.00013 -0.00013 -0.00042 -0.00015 -0.00042 -0.00015 -0.00015 -0.00015 0.00008 0.00012 0.00047 -0.00034 -0.00015 -0.00017 0.00012 0.00008 0.00047 -0.00034 -0.00015 -0.00018 0.00010 0.00025 -0.00035 0.00010 0.00025 -0.00035 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00006 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00006 -0.00028 -0.00024 0.00051 -0.00028 -0.00024 0.00051 -0.00017 0.00003 0.00015 -0.00018 0.00003 0.00015 -0.00017 0.00003 0.00015 -0.00018 0.00003 0.00015 -0.00016 -0.00036 0.00053 -0.00016 -0.00036 0.00053 0.00012 0.00013 -0.00025 0.00012 0.00013 -0.00025 0.00012 0.00013 -0.00025 0.00012 0.00013 -0.00025 -0.00005 -0.00003 0.00025 0.00027 0.00010 0.00012 0.00021 -0.00047 0.00024 -0.00045 -0.00034 -0.00102 -0.00019 0.00046 -0.00020 0.00045 0.00037 0.00102 0.00025 0.00068 -0.00005 0.00038 0.00006 0.00049 -0.00020 0.00044 -0.00019 0.00044 0.00038 0.00102 0.00021 -0.00049 0.00024 -0.00046 -0.00032 -0.00102 -0.00014 -0.00056 -0.00016 -0.00058 0.00148 -0.00180 0.00150 -0.00178 -0.00419 0.00249 -0.00373 0.00295 -0.00004 -0.00063 0.00060 0.00001 0.00064 0.00087 -0.00009 0.00014 -0.00004 0.00062 -0.00064 0.00001 -0.00060 -0.00085 0.00009 -0.00015 -0.00060 -0.00084 0.00008 -0.00016 0.00064 0.00088 -0.00011 0.00013 -0.00155 -0.00146 0.00168 0.00177 0.00356 0.00411 -0.00303 -0.00248 0.00008 0.00017 -0.00014 -0.00006 -0.00010 -0.00018 0.00015 0.00006 -0.00008 -0.00016 0.00016 0.00007 0.00010 0.00018 -0.00013 -0.00006 0.00075 0.00016 0.00065 0.00006 0.00000 0.00008 -0.00008 0.00000 0.00000 -0.00008 0.00009 0.00001 2.40806 2.40806 2.88914 2.91582 2.91582 2.07895 2.88914 2.91583 2.91582 2.07895 2.59973 2.79670 2.79670 2.68396 2.65467 2.68396 2.65467 2.65467 2.65467 2.82545 2.82545 2.68194 2.07063 2.68194 2.07063 2.68194 2.07063 2.68194 2.07063 2.58304 2.07083 2.07083 2.67067 2.07032 2.67067 2.07032 2.07032 2.07032 1.83752 1.83754 1.96106 1.83803 1.98778 1.98775 1.83754 1.83752 1.96106 1.83803 1.98778 1.98775 1.99211 2.16556 2.12552 1.99211 2.16555 2.12552 1.97227 2.20631 2.10458 1.97227 2.20631 2.10458 1.97227 2.20631 2.10458 1.97227 2.20631 2.10458 2.13474 2.11347 2.03497 2.13473 2.11347 2.03497 2.07715 2.10393 2.10210 2.07715 2.10393 2.10210 2.07715 2.10394 2.10210 2.07715 2.10393 2.10210 2.12269 2.02441 2.13609 2.12269 2.02441 2.13609 2.10145 2.09001 2.09172 2.10145 2.09001 2.09172 2.10145 2.09001 2.09172 2.10145 2.09001 2.09172 0.96877 -2.17287 -0.96862 2.17292 -3.14151 0.00003 -0.95625 2.19279 0.98079 -2.15334 -3.11225 0.03680 0.95628 -2.19283 -0.98075 2.15333 3.11228 -0.03683 -0.96862 2.17322 0.96877 -2.17257 -3.14155 0.00030 0.95628 -2.19281 -0.98075 2.15334 3.11230 -0.03680 -0.95625 2.19282 0.98080 -2.15332 -3.11223 0.03684 -0.00011 3.14124 3.14153 -0.00030 0.00091 3.13981 -3.14075 -0.00185 -0.00301 -3.13938 3.13885 0.00248 -0.00004 -3.13462 3.13458 0.00000 3.13277 -0.01076 -0.00085 3.13880 -0.00004 3.13457 -3.13461 0.00000 -3.13269 0.01082 0.00086 -3.13881 -3.13272 0.01079 0.00085 -3.13882 3.13274 -0.01078 -0.00086 3.13880 3.14071 -0.00091 0.00177 -3.13984 -3.13898 0.00302 -0.00255 3.13946 0.00085 3.13985 -3.13881 0.00019 -0.00086 -3.13986 3.13882 -0.00018 -0.00085 -3.13985 3.13882 -0.00018 0.00086 3.13986 -3.13880 0.00019 0.00044 3.14159 -3.14113 0.00002 0.00000 3.13900 -3.13900 0.00001 0.00000 -3.13900 3.13900 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000058 0.005352 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518692e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 11 12 5 7 8 23 6 9 10 24 6 11 12 9 13 10 14 15 16 17 18 19 25 20 26 21 27 22 28 18 29 30 21 31 22 32 33 34 1.2743 1.2743 1.5291 1.543 1.543 1.1001 1.5291 1.543 1.543 1.1001 1.3757 1.4799 1.4799 1.4203 1.405 1.4203 1.405 1.405 1.405 1.4954 1.4954 1.4194 1.0959 1.4194 1.0959 1.4194 1.0959 1.4194 1.0959 1.3672 1.0959 1.0959 1.4135 1.0956 1.4135 1.0956 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 5 7 7 8 6 6 6 9 9 10 3 3 6 4 4 5 3 3 9 3 3 10 4 4 7 4 4 8 1 1 5 2 2 6 7 7 19 8 8 20 9 9 21 10 10 22 11 11 18 12 12 17 13 13 21 14 14 22 15 15 19 16 16 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 23 8 23 23 9 10 24 10 24 24 6 11 11 5 12 12 9 13 13 10 14 14 7 15 15 8 16 16 5 17 17 6 18 18 19 25 25 20 26 26 21 27 27 22 28 28 18 29 29 17 30 30 21 31 31 22 32 32 19 33 33 20 34 34 105.2771 105.2769 112.3339 105.3308 113.9002 113.8996 105.2764 105.2776 112.3339 105.3307 113.8998 113.8999 114.1338 124.0627 121.8035 114.1339 124.0626 121.8035 113.002 126.4157 120.5806 113.0021 126.4159 120.5804 113.0021 126.4159 120.5804 113.002 126.4157 120.5806 122.3273 121.1069 116.5659 122.3272 121.1069 116.5659 119.0219 120.5451 120.4328 119.0222 120.5447 120.433 119.022 120.5451 120.4328 119.0221 120.5447 120.4331 121.6307 116.0107 122.3586 121.6307 116.0107 122.3586 120.3975 119.7414 119.861 120.3974 119.7414 119.861 120.3976 119.7414 119.8608 120.3973 119.7413 119.8611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 8 8 23 23 5 5 8 8 23 23 5 5 7 7 23 23 9 9 10 10 24 24 6 6 10 10 24 24 6 6 9 9 24 24 3 3 11 11 3 3 6 6 4 4 5 5 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 7 7 4 4 8 8 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 13 13 31 31 14 14 32 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 21 21 21 21 22 22 22 6 11 6 11 6 11 9 13 9 13 9 13 10 14 10 14 10 14 5 12 5 12 5 12 7 15 7 15 7 15 8 16 8 16 8 16 4 12 4 12 1 17 1 17 2 18 2 18 4 15 4 15 19 25 19 25 4 16 4 16 20 26 20 26 21 27 21 27 22 28 22 28 18 29 18 29 17 30 17 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 12 30 12 30 15 33 15 33 16 34 16 55.5099 -124.4946 -55.5117 124.4838 -180.0005 -0.005 -54.8015 125.6648 56.1818 -123.352 -178.2995 2.1668 54.8018 -125.6661 -56.1815 123.3505 178.2994 -2.1686 -55.5121 124.4776 55.5095 -124.5008 -180.0009 -0.0111 54.802 -125.6641 -56.1816 123.3522 178.2994 -2.1667 -54.8009 125.6673 56.1819 -123.3498 -178.2992 2.169 0.0015 180.0115 180.0059 0.0159 -0.0327 180.0007 -180.0375 -0.0041 0.0674 -180.0158 180.0564 -0.0269 -0.0001 -179.5644 179.564 -0.0002 179.4576 -0.6666 -0.0439 179.832 -0.0003 179.562 -179.5629 -0.0006 -179.4556 0.6682 0.0441 -179.8321 -179.4574 0.6666 0.0442 -179.8318 179.4561 -0.6682 -0.0433 179.8325 180.0381 0.0316 0.0051 -180.0013 -180.0543 -0.0622 0.0278 180.0199 0.044 179.8906 -179.832 0.0146 -0.0437 -179.8901 179.8327 -0.0138 -0.044 -179.8909 179.8322 -0.0147 0.0435 179.8903 -179.8324 0.0143 -0.0177 179.9907 -180.0109 -0.0025 -0.0001 179.8466 -179.8465 0.0002 -0.0001 -179.8467 179.8462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,21,20,22,13,15,14,16,17,18,7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:34O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377177 0.000000 2.990116 4.803807 0.000000 4.803813 2.990117 2.628850 0.000000 2.380149 3.596750 1.524772 2.424855 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13246 0.85917 0.97808 0.83855 1.36222 0.93400 1.09947 0.42363 0.32885 0.17893 1.13246 0.85917 0.97808 0.83855 1.36221 0.93400 1.09947 0.42362 0.32885 0.17894 1.17420 0.81384 0.71065 0.81157 0.85512 0.87025 0.94647 0.14791 0.14670 0.30707 1.17420 0.81384 0.71065 0.81157 0.85512 0.87026 0.94647 0.14791 0.14669 0.30707 1.17440 0.81363 0.75319 0.44852 0.89429 0.75482 0.93637 -0.05482 0.19889 -0.21572 1.17440 0.81363 0.75319 0.44852 0.89429 0.75482 0.93637 -0.05482 0.19889 -0.21572 1.17435 0.81380 0.75390 0.36383 0.81579 0.87058 0.91501 0.11766 -0.03466 -0.21861 1.17435 0.81380 0.75390 0.36385 0.81606 0.87028 0.91505 0.11695 -0.03397 -0.21863 1.17435 0.81380 0.75390 0.36383 0.81579 0.87055 0.91505 0.11765 -0.03466 -0.21861 1.17435 0.81380 0.75390 0.36384 0.81606 0.87032 0.91502 0.11697 -0.03397 -0.21863 1.17450 0.81371 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AuxInfo=1/0/N:19,21,20,22,13,15,14,16,17,18,7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:34O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484150 0.000000 3.023820 4.852403 0.000000 4.852405 3.023818 2.626176 0.000000 2.414766 3.657307 1.529127 2.439506 0.000000 3.657307 2.414765 2.439504 1.529128 1.375747 0.000000 4.130828 4.985235 1.542994 2.471991 2.441807 2.813596 0.000000 4.130326 4.984856 1.542994 2.471991 2.441804 2.813610 2.453692 0.000000 4.985255 4.130801 2.471992 1.542993 2.813604 2.441796 1.420282 2.835103 0.000000 4.984842 4.130349 2.471991 1.542995 2.813605 2.441817 2.835101 1.420281 2.453691 0.000000 1.274318 4.209902 2.657718 3.843557 1.479936 2.495773 3.664510 3.664430 4.195001 4.194935 0.000000 4.209902 1.274318 3.843556 2.657718 2.495774 1.479936 4.194888 4.195045 3.664377 3.664563 2.935621 0.000000 4.781330 6.204021 2.632260 3.796453 3.623161 4.128911 1.405005 3.619269 2.453908 4.140859 4.586044 5.421824 0.000000 4.780545 6.203467 2.632260 3.796450 3.623166 4.128936 3.619258 1.405003 4.140851 2.453902 4.585940 5.422059 4.533997 0.000000 6.204046 4.781290 3.796452 2.632260 4.128920 3.623147 2.453905 4.140863 1.405005 3.619270 5.421983 4.585848 2.849870 5.355269 0.000000 6.203450 4.780586 3.796452 2.632259 4.128932 3.623185 4.140845 2.453905 3.619252 1.405003 5.421906 4.586141 5.355258 2.849866 4.533992 0.000000 2.414317 3.650574 3.976566 4.404941 2.530957 2.878649 4.801549 4.801487 4.999662 4.999607 1.495354 2.499915 5.775059 5.774981 6.103074 6.103014 0.000000 3.650574 2.414318 4.404941 3.976567 2.878650 2.530957 4.999664 4.999604 4.801548 4.801490 2.499915 1.495354 6.103079 6.103002 5.775055 5.774991 1.367169 0.000000 6.045114 6.655423 3.901532 4.351323 4.718971 4.920687 2.433846 4.713030 2.816232 4.921400 5.733032 6.083956 1.419367 5.666906 2.458219 6.011816 6.756774 6.898296 0.000000 6.044219 6.654679 3.901537 4.351325 4.718989 4.920728 4.713016 2.433851 4.921388 2.816231 5.732924 6.084277 5.666900 1.419371 6.011825 2.458218 6.756693 6.898213 6.638554 0.000000 6.655457 6.045072 4.351321 3.901533 4.920698 4.718957 2.816228 4.921402 2.433848 4.713029 6.084166 5.732805 2.458217 6.011827 1.419368 5.666897 6.898292 6.756773 1.413479 6.787367 0.000000 6.654650 6.044259 4.351326 3.901536 4.920719 4.719004 4.921386 2.816234 4.713014 2.433850 6.084070 5.733153 6.011817 2.458219 5.666901 1.419370 6.898220 6.756697 6.787360 1.413480 6.638551 0.000000 2.650848 5.787061 1.100143 3.725937 2.197060 3.386084 2.228592 2.228585 3.438025 3.438021 2.783908 4.681412 2.825825 2.825817 4.662293 4.662287 4.258690 4.973283 4.230976 4.230972 4.972094 4.972092 0.000000 5.787062 2.650846 3.725937 1.100143 3.386086 2.197061 3.438022 3.438023 2.228587 2.228590 4.681413 2.783908 4.662291 4.662289 2.825821 2.825822 4.973283 4.258689 4.972092 4.972095 4.230973 4.230976 4.825377 0.000000 4.599698 6.986106 2.893328 4.648810 3.991558 4.782091 2.177141 3.983602 3.449699 4.798910 4.703275 6.076118 1.095861 4.665360 3.945728 6.011101 6.012667 6.560859 2.188892 5.907745 3.452162 6.482868 2.649083 5.598675 0.000000 4.598875 6.985608 2.893321 4.648804 3.991556 4.782106 3.983587 2.177134 4.798899 3.449691 4.703166 6.076322 4.665354 1.095861 6.011107 3.945724 6.012585 6.560782 5.907745 2.188898 6.482872 3.452165 2.649068 5.598669 4.535655 0.000000 6.986128 4.599657 4.648810 2.893330 4.782099 3.991546 3.449696 4.798916 2.177140 3.983607 6.076260 4.703083 3.945727 6.011113 1.095860 4.665359 6.560853 6.012663 3.452162 6.482878 2.188892 5.907749 5.598677 2.649081 5.041583 6.781576 0.000000 6.985598 4.598923 4.648804 2.893320 4.782107 3.991577 4.798890 3.449693 3.983576 2.177135 6.076190 4.703368 6.011092 3.945724 4.665342 1.095861 6.560799 6.012602 6.482856 3.452165 5.907730 2.188898 5.598668 2.649072 6.781561 5.041580 4.535647 0.000000 2.636447 4.569683 4.852337 5.496939 3.505372 3.972705 5.728832 5.728733 6.035509 6.035420 2.207805 3.511642 6.589441 6.589300 7.117588 7.117474 1.095900 2.161934 7.597670 7.597509 7.830399 7.830251 4.951225 6.064019 6.703059 6.702915 7.598542 7.598436 0.000000 4.569683 2.636447 5.496939 4.852337 3.972705 3.505372 6.035519 6.035408 5.728839 5.728726 3.511643 2.207805 7.117607 7.117448 6.589450 6.589297 2.161934 1.095900 7.830421 7.830226 7.597687 7.597495 6.064019 4.951224 7.598561 7.598406 6.703068 6.702918 2.540257 0.000000 6.739841 7.691554 4.804698 5.446324 5.671264 5.967300 3.427177 5.661173 3.911864 5.967075 6.567155 7.104691 2.181285 6.501917 3.448994 7.029390 7.615808 7.837388 1.095649 7.492104 2.177276 7.724741 4.959641 6.056671 2.517995 6.623513 4.355116 7.516476 8.386085 8.757220 0.000000 6.738838 7.690752 4.804703 5.446326 5.671282 5.967342 5.661159 3.427181 5.967064 3.911864 6.567037 7.105034 6.501911 2.181288 7.029400 3.448995 7.615716 7.837297 7.492104 1.095649 7.724749 2.177277 4.959637 6.056673 6.623511 2.518003 7.516500 4.355122 8.385902 8.757003 8.274570 0.000000 7.691591 6.739795 5.446322 4.804700 5.967312 5.671250 3.911861 5.967078 3.427179 5.661174 7.104915 6.566909 3.448992 7.029402 2.181286 6.501909 7.837384 7.615808 2.177274 7.724749 1.095649 7.492101 6.056672 4.959639 4.355115 7.516493 2.517996 6.623497 8.757197 8.386104 2.504517 8.645298 0.000000 7.690724 6.738887 5.446328 4.804701 5.967335 5.671300 5.967059 3.911867 5.661153 3.427180 7.104817 6.567289 7.029388 3.448997 6.501906 2.181287 7.837309 7.615725 7.724737 2.177279 7.492096 1.095649 6.056672 4.959640 7.516486 4.355124 6.623511 2.518002 8.757036 8.385891 8.645284 2.504524 8.274561 0.000000 0.3400319 0.2951356 0.2405282 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= 238 238 238 238 239 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 11181 LenP2D= 37042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.47D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.238062422003 -918.336232091307 -0.098169669303 -918.431329644287 -0.095097552981 -917.903888748682 0.527440895605 -918.492235585763 -0.588346837081 -918.536454718284 -0.044219132521 -918.536665652528 -0.000210934244 -918.536697055796 -0.000031403268 -918.536702374998 -0.000005319202 -918.536785777726 -0.000083402728 -918.536786602124 -0.000000824399 -918.536786355859 0.000000246266 -918.536786640577 -0.000000284718 -918.536786687536 -0.000000046959 -918.536786690381 -0.000000002844 -918.536786690677 -0.000000000296 -918.536786690647 0.000000000030 -918.536786690684 -0.000000000036 -918.536786691 18 9.150281270828e+02 -5.479109193147e+03 1.975039348979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77144025e-01 9.40918045e-04 -1.58928268e-05 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 8 8 6 6 6 6 6 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 0.000507514 -0.000100520 0.087357782 0.000517349 0.000025813 -0.087357775 0.001935055 -0.000017009 0.004488020 0.001938170 -0.000001769 -0.004487466 0.001447465 0.000022848 0.020597174 0.001446465 0.000029316 -0.020597282 0.004202914 0.005962200 -0.008141935 0.004221784 -0.005936874 -0.008139624 0.004205695 0.005952853 0.008148869 0.004222858 -0.005942995 0.008135672 -0.000748257 0.000057350 -0.087316125 -0.000758440 -0.000034266 0.087315386 -0.002551718 -0.004019720 0.006617612 -0.002554085 0.003996646 0.006619395 -0.002551180 -0.004016516 -0.006621351 -0.002553239 0.004001714 -0.006619331 0.002171165 0.000022113 0.031299486 0.002177407 0.000024205 -0.031299877 -0.004135903 -0.006717376 0.009570000 -0.004158278 0.006704244 0.009563079 -0.004136100 -0.006709181 -0.009575845 -0.004156803 0.006712844 -0.009557074 0.000465849 0.000001813 -0.004547665 0.000465501 -0.000001570 0.004547570 0.000433893 0.000483655 0.005165087 0.000434778 -0.000486834 0.005167012 0.000434521 0.000488290 -0.005164881 0.000435447 -0.000482301 -0.005165996 0.002487541 -0.000009546 0.000353525 0.002486250 0.000001076 -0.000352756 -0.002078610 -0.003663399 0.001730483 -0.002087493 0.003656972 0.001735114 -0.002079006 -0.003661983 -0.001733849 -0.002088508 0.003657908 -0.001732434 0.087357782 0.018520231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.551634904704 -918.551580520987 0.000054383717 -918.551663792343 -0.000083271356 -918.551754440463 -0.000090648120 -918.551759458113 -0.000005017650 -918.551759820652 -0.000000362539 -918.551759852351 -0.000000031699 -918.551759852970 -0.000000000619 -918.551759852850 0.000000000120 -918.551759853150 -0.000000000300 -918.551759853145 0.000000000005 -918.551759853 11 9.139568330482e+02 -5.445929537200e+03 1.959096870994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782648 -18.782646 -10.013262 -10.013238 -9.948732 -9.948299 -9.947777 -9.947297 -9.938980 -9.938961 -9.925692 -9.925669 -9.925405 -9.925400 -9.914316 -9.914310 -9.914298 -9.914292 -9.913125 -9.913119 -9.912821 -9.912816 -0.970815 -0.968905 -0.843423 -0.786003 -0.782097 -0.753459 -0.726095 -0.701294 -0.683520 -0.677742 -0.666690 -0.637647 -0.612490 -0.569770 -0.557738 -0.548152 -0.546129 -0.541091 -0.505715 -0.481213 -0.473908 -0.456782 -0.439008 -0.428218 -0.420391 -0.413820 -0.408609 -0.403518 -0.402215 -0.399351 -0.384139 -0.383120 -0.376753 -0.373759 -0.373607 -0.366064 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Thu Jan 4 01:29:23 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 31 32 33 34 O O C C C C C 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 -0.135369 -0.135370 -0.783768 -0.783768 0.296419 0.296418 0.428335 0.428363 0.428352 0.428350 -0.052719 -0.052718 -0.471316 -0.471322 -0.471321 -0.471315 -0.271688 -0.271686 -0.238698 -0.238699 -0.238700 -0.238697 0.284555 0.284555 0.252763 0.252761 0.252761 0.252762 0.258707 0.258706 0.230836 0.230837 0.230835 0.230838 0.00000 -9.94830 -9.94778 -9.94730 -9.93898 -9.93896 -9.92569 -9.92567 -9.92541 -9.92540 -9.91432 -9.91431 -9.91430 -9.91429 -9.91313 -9.91312 -9.91282 -9.91282 -0.97082 -0.96891 -0.84342 -0.78600 -0.78210 -0.75346 -0.72609 -0.70129 -0.68352 -0.67774 -0.66669 -0.63765 -0.61249 -0.56977 -0.55774 -0.54815 -0.54613 -0.54109 -0.50571 -0.48121 -0.47391 -0.45678 -0.43901 -0.42822 -0.42039 -0.41382 -0.40861 -0.40352 -0.40221 -0.39935 -0.38414 -0.38312 -0.37675 -0.37376 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13258 0.85908 0.98224 0.86736 1.36476 0.92229 1.05727 0.44512 0.34100 0.20828 1.13258 0.85908 0.98224 0.86736 1.36476 0.92229 1.05727 0.44511 0.34100 0.20828 1.17423 0.81385 0.71073 0.81148 0.84860 0.86222 0.94978 0.14248 0.14326 0.30995 1.17423 0.81385 0.71073 0.81148 0.84860 0.86222 0.94978 0.14248 0.14325 0.30995 1.17442 0.81367 0.75434 0.44601 0.89480 0.74904 0.92829 -0.06894 0.20047 -0.20186 1.17442 0.81367 0.75434 0.44601 0.89479 0.74904 0.92829 -0.06895 0.20047 -0.20185 1.17438 0.81383 0.75265 0.38898 0.81138 0.86298 0.91305 0.12113 -0.03023 -0.21625 1.17438 0.81383 0.75265 0.38896 0.81163 0.86269 0.91309 0.12046 -0.02954 -0.21626 1.17438 0.81383 0.75265 0.38897 0.81137 0.86295 0.91309 0.12115 -0.03022 -0.21626 1.17438 0.81383 0.75265 0.38898 0.81163 0.86273 0.91305 0.12044 -0.02954 -0.21625 1.17457 0.81374 0.78857 0.38648 0.93469 0.69384 0.86195 0.11446 0.18021 0.08743 1.17457 0.81374 0.78857 0.38648 0.93469 0.69384 0.86195 0.11446 0.18021 0.08742 1.17437 0.81403 0.75117 0.56358 0.80338 0.87330 0.94277 0.20070 0.11678 0.21130 1.17437 0.81403 0.75117 0.56358 0.80372 0.87296 0.94277 0.20028 0.11719 0.21130 1.17437 0.81403 0.75117 0.56358 0.80338 0.87330 0.94277 0.20069 0.11678 0.21131 1.17437 0.81403 0.75117 0.56358 0.80372 0.87296 0.94277 0.20028 0.11719 0.21130 1.17447 0.81397 0.76186 0.56312 0.92412 0.72321 0.93890 0.13267 0.22549 0.01480 1.17447 0.81397 0.76186 0.56312 0.92413 0.72321 0.93889 0.13268 0.22549 0.01479 1.17442 0.81416 0.75487 0.53332 0.80046 0.88498 0.91702 0.21192 0.14528 -0.00089 1.17442 0.81416 0.75487 0.53333 0.80086 0.88456 0.91704 0.21159 0.14549 -0.00078 1.17442 0.81416 0.75487 0.53332 0.80046 0.88496 0.91704 0.21190 0.14517 -0.00077 1.17442 0.81416 0.75487 0.53333 0.80086 0.88458 0.91702 0.21159 0.14560 -0.00088 0.51061 0.20023 0.51061 0.20023 0.51544 0.23730 0.51544 0.23731 0.51544 0.23730 0.51544 0.23731 0.50807 0.22937 0.50807 0.22937 0.51551 0.25614 0.51551 0.25614 0.51551 0.25614 0.51551 0.25614 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 31 32 33 34 O O C C C C C 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 -0.179978 -0.179978 -0.766563 -0.766563 0.309775 0.309773 0.408097 0.408102 0.408104 0.408095 -0.035930 -0.035930 -0.451383 -0.451375 -0.451381 -0.451376 -0.272601 -0.272601 -0.235543 -0.235542 -0.235539 -0.235545 0.289162 0.289162 0.247256 0.247254 0.247256 0.247254 0.262557 0.262557 0.228356 0.228355 0.228356 0.228355 0.00000 -4.48652403e-01 -1.49123287e-03 -2.57430649e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1404 -0.0038 -0.0001 1.1404 -118.5541 -116.6970 -131.4247 -0.0078 0.0007 0.0064 3.6712 5.5283 -9.1995 -0.0078 0.0007 0.0064 82.9248 -0.2021 -0.0179 -46.4732 0.2135 0.0089 -61.9713 -0.1126 -0.0046 0.0067 -2927.2732 -2514.3955 -1604.8948 -0.5235 -0.0178 -0.1619 -0.2890 -0.0578 -0.1363 -863.1164 -860.5946 -626.0594 -0.0080 -0.0136 -0.3896 0 -918.5517599 3.689E-9 9.306E-5 2.7294384,4.1101515,-6.8395899,-0.0058103,0.0005206,0.0047807 C01 [X(C20H12O2)] -0.4486524 -0.0014912 -0.0000257 @ -0.000004133 -0.000024161 -0.000145585 -0.000004030 -0.000062081 0.000145481 0.000264302 0.000006644 -0.000037951 0.000264487 0.000003942 0.000037979 -0.000208345 -0.000018735 0.000087405 -0.000208191 -0.000062975 -0.000087711 -0.000156968 -0.000116164 0.000082983 -0.000157837 0.000116652 0.000083189 -0.000158615 -0.000118749 -0.000082141 -0.000156306 0.000114027 -0.000083931 0.000140565 0.000047443 -0.000045534 0.000140295 0.000177370 0.000045706 0.000059317 0.000034864 -0.000032744 0.000059273 -0.000033250 -0.000031348 0.000059426 0.000034847 0.000032465 0.000059656 -0.000033055 0.000031758 0.000008297 -0.000014175 -0.000273483 0.000008210 -0.000066308 0.000273519 0.000053627 0.000076173 -0.000114012 0.000055125 -0.000077052 -0.000112778 0.000053615 0.000076428 0.000114008 0.000054319 -0.000077278 0.000112745 -0.000053299 0.000001565 0.000000392 -0.000053170 0.000000999 -0.000000382 -0.000009968 0.000014812 -0.000086156 -0.000009722 -0.000014641 -0.000086213 -0.000010134 0.000014880 0.000085969 -0.000009602 -0.000014633 0.000086361 -0.000072173 0.000010581 0.000036605 -0.000072120 0.000002337 -0.000036576 0.000015963 0.000031566 -0.000050777 0.000015902 -0.000031781 -0.000050443 0.000016030 0.000031521 0.000050530 0.000016204 -0.000031616 0.000050668 272.21279999999985 AuxInfo=1/0/N:19,21,20,22,13,15,14,16,17,18,7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:34O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000230748 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,21,20,22,13,15,14,16,17,18,7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:34O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13494.inp" -scrdir="/scratch/" chk=000230748-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 000230748 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 16 16 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 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 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 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| 0.000274 0.000093 0.001777 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.405795e-06 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.3240691339 244 576 244 74 74 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 34 34 34 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 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,21,20,22,13,15,14,16,17,18,7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:34O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484149 0.000000 3.023820 4.852403 0.000000 4.852405 3.023818 2.626176 0.000000 2.414766 3.657307 1.529128 2.439506 0.000000 3.657307 2.414765 2.439505 1.529129 1.375747 0.000000 4.130828 4.985235 1.542995 2.471991 2.441808 2.813596 0.000000 4.130327 4.984856 1.542994 2.471991 2.441805 2.813611 2.453692 0.000000 4.985255 4.130801 2.471991 1.542993 2.813604 2.441796 1.420282 2.835102 0.000000 4.984843 4.130348 2.471991 1.542994 2.813605 2.441817 2.835101 1.420281 2.453690 0.000000 1.274318 4.209901 2.657718 3.843557 1.479936 2.495773 3.664510 3.664430 4.195001 4.194935 0.000000 4.209902 1.274318 3.843556 2.657718 2.495773 1.479936 4.194888 4.195045 3.664377 3.664562 2.935621 0.000000 4.781330 6.204021 2.632260 3.796452 3.623161 4.128911 1.405004 3.619268 2.453908 4.140858 4.586044 5.421823 0.000000 4.780545 6.203466 2.632259 3.796450 3.623167 4.128936 3.619259 1.405003 4.140851 2.453903 4.585940 5.422059 4.533997 0.000000 6.204046 4.781289 3.796452 2.632260 4.128920 3.623147 2.453905 4.140862 1.405005 3.619270 5.421983 4.585848 2.849869 5.355269 0.000000 6.203451 4.780586 3.796452 2.632259 4.128933 3.623186 4.140845 2.453905 3.619252 1.405004 5.421907 4.586142 5.355258 2.849866 4.533991 0.000000 2.414316 3.650574 3.976567 4.404942 2.530957 2.878649 4.801549 4.801487 4.999662 4.999607 1.495354 2.499915 5.775059 5.774980 6.103073 6.103015 0.000000 3.650573 2.414318 4.404942 3.976567 2.878650 2.530957 4.999664 4.999604 4.801548 4.801490 2.499915 1.495354 6.103079 6.103002 5.775056 5.774992 1.367169 0.000000 6.045115 6.655422 3.901532 4.351322 4.718971 4.920687 2.433846 4.713029 2.816232 4.921399 5.733032 6.083956 1.419367 5.666906 2.458219 6.011816 6.756774 6.898296 0.000000 6.044219 6.654679 3.901536 4.351324 4.718989 4.920728 4.713016 2.433851 4.921388 2.816232 5.732924 6.084277 5.666900 1.419370 6.011825 2.458219 6.756692 6.898213 6.638553 0.000000 6.655458 6.045072 4.351322 3.901533 4.920698 4.718957 2.816228 4.921402 2.433848 4.713029 6.084166 5.732805 2.458217 6.011828 1.419369 5.666897 6.898292 6.756774 1.413479 6.787367 0.000000 6.654650 6.044259 4.351326 3.901536 4.920719 4.719005 4.921386 2.816234 4.713013 2.433850 6.084070 5.733152 6.011817 2.458219 5.666900 1.419370 6.898219 6.756697 6.787360 1.413480 6.638551 0.000000 2.650849 5.787060 1.100143 3.725937 2.197060 3.386085 2.228592 2.228585 3.438025 3.438021 2.783909 4.681412 2.825825 2.825817 4.662293 4.662288 4.258690 4.973283 4.230975 4.230972 4.972094 4.972092 0.000000 5.787062 2.650845 3.725937 1.100143 3.386085 2.197061 3.438022 3.438023 2.228587 2.228589 4.681412 2.783907 4.662291 4.662289 2.825821 2.825822 4.973282 4.258689 4.972092 4.972095 4.230973 4.230976 4.825376 0.000000 4.599698 6.986105 2.893327 4.648810 3.991558 4.782091 2.177140 3.983602 3.449698 4.798910 4.703274 6.076117 1.095861 4.665360 3.945728 6.011101 6.012667 6.560859 2.188892 5.907744 3.452162 6.482868 2.649083 5.598675 0.000000 4.598875 6.985608 2.893320 4.648803 3.991556 4.782106 3.983587 2.177134 4.798899 3.449691 4.703166 6.076322 4.665354 1.095860 6.011107 3.945724 6.012584 6.560782 5.907745 2.188897 6.482873 3.452165 2.649067 5.598669 4.535654 0.000000 6.986128 4.599657 4.648811 2.893331 4.782099 3.991547 3.449697 4.798917 2.177141 3.983607 6.076260 4.703084 3.945727 6.011114 1.095861 4.665359 6.560854 6.012663 3.452162 6.482879 2.188892 5.907749 5.598678 2.649082 5.041583 6.781576 0.000000 6.985598 4.598923 4.648804 2.893320 4.782107 3.991577 4.798891 3.449693 3.983576 2.177135 6.076190 4.703368 6.011092 3.945724 4.665342 1.095860 6.560799 6.012602 6.482856 3.452165 5.907730 2.188897 5.598668 2.649072 6.781561 5.041579 4.535647 0.000000 2.636447 4.569683 4.852338 5.496940 3.505372 3.972705 5.728832 5.728733 6.035510 6.035420 2.207805 3.511642 6.589441 6.589301 7.117588 7.117475 1.095900 2.161933 7.597670 7.597510 7.830400 7.830252 4.951226 6.064018 6.703060 6.702915 7.598542 7.598436 0.000000 4.569683 2.636447 5.496939 4.852337 3.972705 3.505371 6.035519 6.035408 5.728838 5.728726 3.511643 2.207804 7.117606 7.117447 6.589450 6.589297 2.161935 1.095900 7.830421 7.830226 7.597687 7.597495 6.064019 4.951223 7.598560 7.598405 6.703068 6.702918 2.540257 0.000000 6.739842 7.691554 4.804699 5.446325 5.671265 5.967301 3.427177 5.661174 3.911865 5.967076 6.567156 7.104692 2.181285 6.501918 3.448995 7.029391 7.615808 7.837389 1.095649 7.492104 2.177277 7.724742 4.959641 6.056671 2.517995 6.623513 4.355117 7.516476 8.386085 8.757221 0.000000 6.738838 7.690752 4.804702 5.446326 5.671282 5.967343 5.661159 3.427181 5.967063 3.911865 6.567037 7.105033 6.501910 2.181288 7.029400 3.448995 7.615716 7.837297 7.492104 1.095649 7.724749 2.177278 4.959636 6.056673 6.623510 2.518003 7.516500 4.355122 8.385902 8.757003 8.274570 0.000000 7.691592 6.739795 5.446323 4.804700 5.967312 5.671251 3.911861 5.967078 3.427179 5.661173 7.104915 6.566910 3.448991 7.029402 2.181286 6.501908 7.837384 7.615808 2.177275 7.724749 1.095648 7.492101 6.056672 4.959639 4.355115 7.516493 2.517996 6.623497 8.757197 8.386104 2.504517 8.645297 0.000000 7.690725 6.738887 5.446328 4.804701 5.967336 5.671301 5.967059 3.911868 5.661153 3.427180 7.104817 6.567289 7.029388 3.448997 6.501906 2.181287 7.837309 7.615726 7.724737 2.177280 7.492096 1.095650 6.056672 4.959640 7.516485 4.355124 6.623511 2.518002 8.757037 8.385891 8.645285 2.504524 8.274561 0.000000 C20H12O2 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 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,21,20,22,13,15,14,16,17,18,7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:34O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400319 0.2951356 0.2405282 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= 12246 NPrTT= 64044 LenC2= 11181 LenP2D= 37042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.47D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.268772426030 -918.354599297467 -0.085826871437 -918.430264120701 -0.075664823234 -917.980075999910 0.450188120791 -918.518348743673 -0.538272743763 -918.551437721824 -0.033088978151 -918.551662081213 -0.000224359389 -918.551693152348 -0.000031071136 -918.551700617394 -0.000007465045 -918.551758973719 -0.000058356325 -918.551759713739 -0.000000740020 -918.551759206849 0.000000506891 -918.551759758149 -0.000000551300 -918.551759848167 -0.000000090018 -918.551759857662 -0.000000009495 -918.551759857880 -0.000000000219 -918.551759857930 -0.000000000049 -918.551759857921 0.000000000008 -918.551759858 18 9.139568340322e+02 -5.445929531087e+03 1.959096868063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084109. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.32D+03 2.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.10D+03 6.75D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 7.46D+00 3.69D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.65D-03 1.24D-02. 91 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.08D-06 1.26D-04. 20 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 9.13D-11 1.47D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 9.71D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.588 -0.010 204.063 0.000 -0.002 229.668 291.240 -0.025 348.280 0.001 -0.009 772.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3712.200S Thu Jan 4 01:45:04 2018 -18.78265 -18.78265 -10.01326 -10.01324 -9.94873 -9.94830 -9.94778 -9.94730 -9.93898 -9.93896 -9.92569 -9.92567 -9.92541 -9.92540 -9.91432 -9.91431 -9.91430 -9.91429 -9.91313 -9.91312 -9.91282 -9.91282 -0.97082 -0.96891 -0.84342 -0.78600 -0.78210 -0.75346 -0.72609 -0.70129 -0.68352 -0.67774 -0.66669 -0.63765 -0.61249 -0.56977 -0.55774 -0.54815 -0.54613 -0.54109 -0.50571 -0.48121 -0.47391 -0.45678 -0.43901 -0.42822 -0.42039 -0.41382 -0.40861 -0.40352 -0.40222 -0.39935 -0.38414 -0.38312 -0.37675 -0.37376 -0.37361 -0.36606 -0.36015 -0.34541 -0.32473 -0.32443 -0.32266 -0.31066 -0.30686 -0.29679 -0.27629 -0.25869 -0.23742 -0.23644 -0.23150 -0.23072 -0.22306 -0.21078 -0.16792 -0.06828 -0.05373 -0.05112 -0.04679 -0.02713 -0.02482 0.06462 0.08112 0.08236 0.08496 0.09166 0.10493 0.10653 0.11424 0.12116 0.12302 0.12339 0.12874 0.13181 0.13504 0.13913 0.14097 0.15503 0.16906 0.17447 0.18136 0.18787 0.18889 0.19248 0.20334 0.21530 0.21897 0.22267 0.23488 0.24557 0.24673 0.25726 0.26070 0.26554 0.26767 0.27949 0.28255 0.29742 0.30219 0.30938 0.30980 0.31046 0.31695 0.31876 0.33183 0.33656 0.33798 0.34835 0.34879 0.35116 0.35551 0.35905 0.36023 0.36433 0.36705 0.36852 0.36970 0.38688 0.39643 0.39888 0.40377 0.40559 0.41927 0.42543 0.43221 0.43318 0.44506 0.44913 0.45163 0.47011 0.47163 0.47380 0.49061 0.49478 0.50271 0.50571 0.51086 0.51807 0.51994 0.53309 0.54505 0.54883 0.58126 0.60065 0.60529 0.61680 0.61717 0.62805 0.64044 0.65592 0.66974 0.67674 0.67906 0.68774 0.69063 0.70250 0.70496 0.71006 0.73709 0.75094 0.75629 0.79035 0.80379 0.80542 0.82870 0.83769 0.85236 0.87136 0.88199 0.89348 0.90526 0.92125 0.92884 0.94352 0.95564 0.95630 0.96072 1.02337 1.03617 1.04251 1.06504 1.08907 1.10492 1.11014 1.11548 1.12962 1.13331 1.16544 1.19450 1.21141 1.21179 1.21475 1.26074 1.27364 1.31987 1.36835 1.37250 1.47416 1.47992 1.62862 1.64315 1.71921 22.22884 22.36520 22.37762 22.49966 22.52225 22.54751 22.54872 22.57655 22.58611 22.60973 22.66292 22.67597 22.68137 22.68307 22.68896 22.69797 22.74018 22.76712 22.79551 22.79674 41.50903 41.54303 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 31 32 33 34 O O C C C C C 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 -0.179978 -0.179978 -0.766563 -0.766563 0.309774 0.309773 0.408095 0.408103 0.408103 0.408096 -0.035930 -0.035930 -0.451380 -0.451377 -0.451380 -0.451377 -0.272601 -0.272601 -0.235542 -0.235541 -0.235539 -0.235545 0.289162 0.289162 0.247255 0.247255 0.247255 0.247255 0.262557 0.262557 0.228356 0.228355 0.228357 0.228355 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 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.179978 -0.179978 -0.477401 -0.477401 0.309774 0.309773 0.408095 0.408103 0.408103 0.408096 -0.035930 -0.035930 -0.204125 -0.204122 -0.204125 -0.204122 -0.010044 -0.010044 -0.007186 -0.007186 -0.007183 -0.007190 0.00000 4.48654352e-01 -7.82078602e-04 3.94588701e-07 1.88588055e+02 -9.91927193e-03 2.04063361e+02 1.72760312e-04 -2.17776451e-03 2.29667511e+02 -11.3824 -9.7425 -0.0005 -0.0004 0.0001 7.2555 58.2552 63.8228 64.2886 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 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|A|A|A|A|A|A|A|A|A|A|A|A 58.2551 63.8228 64.2804 97.2018 138.5040 139.8407 165.5374 205.0866 277.3551 281.9688 291.5513 346.5877 367.6033 368.5318 424.2754 446.3358 452.5127 458.7103 478.4520 506.0369 523.8874 563.3044 580.5627 588.6079 619.3060 632.3203 643.3761 650.9111 706.5921 740.6910 748.6634 752.9982 775.8589 776.9998 780.0939 793.9861 805.1096 852.2250 853.4803 859.2985 888.1083 898.4239 943.7443 946.9987 984.4048 985.6905 986.2778 988.4206 992.5109 1022.1710 1022.4786 1075.3937 1098.5460 1112.4207 1134.5272 1145.9683 1146.7669 1168.2380 1172.2812 1182.5988 1201.0721 1201.2512 1208.1841 1216.5328 1220.7348 1289.5383 1307.5596 1314.3702 1332.3896 1359.0293 1390.1718 1395.9892 1443.8372 1444.9964 1455.7427 1469.3596 1521.1315 1547.6479 1584.3572 1595.4236 1601.3512 1603.7622 1613.8314 1634.4415 3092.3414 3096.0855 3125.5705 3125.7450 3132.6341 3132.8746 3142.1979 3145.0855 3145.3838 3163.7118 3164.0424 3167.8223 5.6786 5.2195 10.2696 8.2391 3.8325 4.5186 5.6816 6.1453 4.6534 9.0427 5.7126 4.2286 4.4865 4.3154 6.7066 3.6890 8.1014 5.8919 7.0757 5.3632 4.4841 4.0931 3.5048 4.3474 5.7922 5.4192 3.5466 6.3378 3.3448 6.6287 5.0297 1.5641 2.1294 1.7197 4.7397 3.5100 7.2880 2.1115 2.2636 2.3247 2.0103 2.2176 1.4005 1.4265 3.8082 1.3208 1.4541 3.4161 1.3017 2.2861 2.3842 3.0751 2.8815 3.2063 1.3109 2.0720 2.2050 1.3091 1.0752 1.8442 1.2063 2.5791 1.5555 1.4962 1.5501 1.5243 4.5804 1.3320 1.6815 3.5855 7.2258 7.3527 2.3833 2.3587 2.2054 2.6933 11.9922 9.8227 7.3430 6.2537 7.4174 6.9874 7.2492 8.0080 1.0878 1.0891 1.0856 1.0855 1.0899 1.0899 1.0868 1.0946 1.0946 1.1004 1.1004 1.1006 0.0114 0.0125 0.0250 0.0459 0.0433 0.0521 0.0917 0.1523 0.2109 0.4236 0.2861 0.2993 0.3572 0.3453 0.7113 0.4330 0.9774 0.7304 0.9543 0.8092 0.7251 0.7652 0.6960 0.8874 1.3089 1.2766 0.8650 1.5821 0.9839 2.1427 1.6610 0.5225 0.7552 0.6117 1.6994 1.3037 2.7834 0.9036 0.9715 1.0113 0.9342 1.0546 0.7349 0.7537 2.1743 0.7561 0.8334 1.9664 0.7555 1.4073 1.4686 2.0953 2.0488 2.3377 0.9942 1.6032 1.7085 1.0526 0.8706 1.5196 1.0252 2.1928 1.3378 1.3046 1.3610 1.4935 4.6140 1.3558 1.7588 3.9017 8.2276 8.4424 2.9272 2.9017 2.7536 3.4260 16.3487 13.8620 10.8600 9.3787 11.2067 10.5887 11.1240 12.6041 6.1290 6.1510 6.2485 6.2488 6.3015 6.3028 6.3223 6.3793 6.3808 6.4894 6.4906 6.5073 0.1942 0.9861 0.0000 11.7549 0.0000 0.1046 0.3208 1.1732 0.0000 2.4622 0.0023 2.8455 0.1837 0.0000 11.4163 3.2317 2.6351 0.0344 0.0000 51.4063 0.0000 0.0561 6.3284 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