Gaussian 09 GINC-KIMIK2025 CBGUSER 000291985 EM64L-G09RevD.01 10-Apr-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,7,8,4,10,11,6,5,9,12,2,3,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1;s7s9;s8s9;s2s3s6;s1;s13;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16097.inp" -scrdir="/scratch/" chk=000291985.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 000291985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 14 9 13 12 28 12 5 6 15 16 7 8 12 17 18 10 19 11 20 10 11 21 22 14 23 24 25 26 27 1.3732 1.4646 1.3806 0.9934 1.2076 1.5028 1.5345 1.1102 1.1123 1.4092 1.3991 1.4968 1.1142 1.113 1.388 1.0901 1.3994 1.0903 1.4126 1.3998 1.0876 1.0839 1.5158 1.1033 1.1034 1.0956 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 5 5 5 6 6 15 4 4 7 4 4 4 12 12 17 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 2 2 3 1 1 1 14 14 23 13 13 13 25 25 26 1 2 4 4 4 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 13 13 13 14 14 14 14 14 14 13 28 6 15 16 15 16 16 7 8 8 12 17 18 17 18 18 10 19 19 11 20 20 10 11 11 9 21 21 9 22 22 3 6 6 14 23 24 23 24 24 25 26 27 26 27 27 118.2297 112.8298 110.5522 110.6311 110.9557 110.0681 109.7906 104.6956 120.0535 120.441 119.505 111.2814 110.4207 110.827 108.9903 110.5203 104.5857 120.6897 119.7179 119.5923 120.9763 119.9723 119.0513 112.7896 125.6567 121.5537 118.782 121.8921 119.3258 118.4932 119.7115 121.7952 119.3607 109.5001 131.1354 103.0663 108.3835 108.4023 112.8655 112.859 110.804 111.4479 111.2388 111.2522 108.133 108.1432 106.4185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 28 28 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 4 4 17 17 18 18 5 5 19 19 5 5 20 20 1 1 11 11 1 1 10 10 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 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 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 13 13 13 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 10 11 14 23 24 3 6 7 8 7 8 7 8 12 17 18 12 17 18 12 17 18 10 19 10 19 11 20 11 20 2 3 2 3 2 3 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 25 26 27 25 26 27 25 26 27 -179.5469 0.5015 179.7274 -60.4392 59.8929 0.3939 -178.9819 -85.7685 93.9863 36.4215 -143.8236 152.1722 -28.0729 -173.6548 -52.4795 62.9328 63.8256 -174.9991 -59.5869 -50.9137 70.2616 -174.3262 179.7869 -0.2966 0.0298 179.9462 -179.8139 0.2928 -0.0577 -179.951 -156.5335 24.1889 81.4582 -97.8195 -32.9461 147.7762 0.0112 179.9103 -179.9054 -0.0063 0.0433 -179.8566 179.9375 0.0377 -179.9795 0.1188 -0.0258 -179.9275 179.9464 -0.156 -0.0012 179.8965 179.9997 -59.241 59.2182 63.3047 -175.936 -57.4769 -63.2861 57.4732 175.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5542 LenP2D= 18518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.08D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00044 0.00309 0.00551 0.00796 0.01499 0.01816 0.01970 0.01992 0.02060 0.02080 0.02094 0.02095 0.02104 0.02148 0.02278 0.03714 0.04193 0.04535 0.04918 0.05428 0.05583 0.05611 0.05758 0.05776 0.09123 0.09651 0.10940 0.12737 0.13238 0.13893 0.14822 0.15796 0.15991 0.16000 0.16003 0.16037 0.16106 0.16238 0.21261 0.21896 0.22032 0.22616 0.22928 0.23405 0.24222 0.24961 0.25083 0.25657 0.29339 0.30460 0.30525 0.32096 0.32290 0.32326 0.32579 0.32776 0.33018 0.33313 0.33346 0.33759 0.33803 0.34124 0.34775 0.34813 0.35103 0.35234 0.36452 0.40857 0.41856 0.44278 0.45163 0.45615 0.45801 0.48493 0.48896 0.52630 0.91034 RFO step: Lambda=-4.44400996D-09. 1 2 3 0.00139800 0.00000131 0.00000000 0.00000070 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.65393 2.78879 2.65658 1.88222 2.36325 2.87562 2.92618 2.08976 2.08793 2.68712 2.67337 2.86392 2.09253 2.09094 2.65765 2.07379 2.67339 2.07358 2.67977 2.67753 2.06820 2.06728 2.88458 2.09735 2.09725 2.08860 2.08494 2.08495 2.05535 1.90338 1.94782 1.93144 1.93120 1.89716 1.89863 1.85476 2.10950 2.11771 2.05565 1.96992 1.93220 1.93919 1.88653 1.89077 1.83971 2.11919 2.08553 2.07841 2.12543 2.08234 2.07539 2.01458 2.17750 2.09110 2.09220 2.12136 2.06960 2.08279 2.08495 2.11543 2.12477 1.93699 2.22142 1.86378 1.91068 1.91044 1.94204 1.94230 1.89429 1.92249 1.93074 1.93078 1.89425 1.89424 1.89035 -3.13270 0.00446 -3.13928 -1.03495 1.03939 0.00361 -3.13399 -1.42403 1.68935 0.69112 -2.47868 2.74230 -0.42750 -3.13099 -1.01369 1.02429 1.01723 3.13453 -1.11067 -0.99533 1.12197 -3.12323 3.11278 -0.04038 -0.00158 3.12844 -3.11204 0.03630 0.00219 -3.13265 -3.08726 0.05859 1.05293 -2.08440 -0.93232 2.21354 -0.00123 3.13373 -3.13130 0.00366 0.00004 -3.13584 3.13490 -0.00098 3.14090 0.00574 0.00350 -3.13165 -3.13989 -0.00411 -0.00291 3.13287 -3.14143 -1.04721 1.04752 1.05760 -3.13136 -1.03663 -1.05742 1.03680 3.13154 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00005 0.00000 0.00002 0.00002 -0.00014 -0.00001 0.00001 -0.00001 0.00001 0.00011 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00011 0.00000 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00013 0.00008 -0.00005 -0.00014 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00104 -0.00111 0.00083 0.00089 0.00085 -0.00007 -0.00011 -0.00140 -0.00143 -0.00139 -0.00141 -0.00145 -0.00147 0.00043 0.00043 0.00057 0.00051 0.00051 0.00064 0.00046 0.00047 0.00060 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00006 -0.00001 0.00004 -0.00068 -0.00072 -0.00079 -0.00082 -0.00070 -0.00073 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00006 -0.00003 0.00002 -0.00008 -0.00010 -0.00001 -0.00003 0.00007 0.00002 0.00000 -0.00005 0.00023 0.00019 0.00022 0.00019 0.00015 0.00018 0.00022 0.00019 0.00021 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00008 0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00030 -0.00048 0.00031 0.00031 0.00032 -0.00001 -0.00003 -0.00027 -0.00029 -0.00025 -0.00027 -0.00023 -0.00025 -0.00024 -0.00018 -0.00024 -0.00028 -0.00023 -0.00029 -0.00027 -0.00021 -0.00027 -0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00005 -0.00001 0.00003 -0.00010 -0.00012 -0.00011 -0.00013 -0.00016 -0.00019 0.00002 0.00001 -0.00002 -0.00003 0.00006 0.00009 0.00002 0.00005 -0.00013 -0.00012 0.00004 0.00005 0.00011 0.00008 -0.00008 -0.00010 0.00012 0.00011 0.00010 0.00012 0.00011 0.00011 0.00011 0.00010 0.00010 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00009 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00004 -0.00006 -0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00010 0.00000 -0.00001 -0.00010 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00134 -0.00158 0.00113 0.00120 0.00117 -0.00008 -0.00013 -0.00167 -0.00172 -0.00164 -0.00168 -0.00168 -0.00172 0.00019 0.00025 0.00033 0.00022 0.00028 0.00035 0.00020 0.00026 0.00033 -0.00009 0.00000 -0.00005 0.00004 0.00003 0.00011 -0.00001 0.00007 -0.00078 -0.00084 -0.00090 -0.00096 -0.00086 -0.00092 0.00004 0.00005 -0.00004 -0.00004 0.00008 0.00015 -0.00001 0.00007 -0.00021 -0.00022 0.00002 0.00002 0.00018 0.00010 -0.00008 -0.00016 0.00035 0.00030 0.00032 0.00031 0.00027 0.00028 0.00034 0.00029 0.00031 2.65390 2.78879 2.65655 1.88223 2.36327 2.87563 2.92610 2.08974 2.08794 2.68711 2.67338 2.86401 2.09252 2.09096 2.65766 2.07379 2.67337 2.07358 2.67976 2.67756 2.06821 2.06728 2.88459 2.09735 2.09727 2.08861 2.08494 2.08495 2.05536 1.90342 1.94787 1.93138 1.93119 1.89720 1.89862 1.85477 2.10952 2.11769 2.05564 1.96991 1.93229 1.93919 1.88653 1.89067 1.83972 2.11920 2.08551 2.07842 2.12543 2.08237 2.07537 2.01460 2.17750 2.09108 2.09221 2.12137 2.06959 2.08281 2.08494 2.11542 2.12475 1.93703 2.22140 1.86379 1.91068 1.91044 1.94209 1.94226 1.89426 1.92246 1.93071 1.93081 1.89424 1.89426 1.89037 -3.13403 0.00288 -3.13815 -1.03375 1.04056 0.00353 -3.13413 -1.42571 1.68764 0.68948 -2.48036 2.74062 -0.42922 -3.13080 -1.01344 1.02462 1.01745 3.13481 -1.11032 -0.99513 1.12223 -3.12290 3.11270 -0.04038 -0.00163 3.12848 -3.11202 0.03641 0.00217 -3.13258 -3.08804 0.05775 1.05204 -2.08535 -0.93317 2.21262 -0.00119 3.13377 -3.13134 0.00362 0.00011 -3.13569 3.13489 -0.00091 3.14069 0.00553 0.00353 -3.13163 -3.13971 -0.00401 -0.00299 3.13271 -3.14108 -1.04691 1.04784 1.05791 -3.13110 -1.03635 -1.05708 1.03709 3.13184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.005348 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.379541e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 14 9 13 12 28 12 5 6 15 16 7 8 12 17 18 10 19 11 20 10 11 21 22 14 23 24 25 26 27 1.4044 1.4758 1.4058 0.996 1.2506 1.5217 1.5485 1.1059 1.1049 1.422 1.4147 1.5155 1.1073 1.1065 1.4064 1.0974 1.4147 1.0973 1.4181 1.4169 1.0944 1.094 1.5265 1.1099 1.1098 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 5 5 5 6 6 15 4 4 7 4 4 4 12 12 17 5 5 10 5 5 11 1 1 10 7 7 9 8 8 9 2 2 3 1 1 1 14 14 23 13 13 13 25 25 26 1 2 4 4 4 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 13 13 13 14 14 14 14 14 14 13 28 6 15 16 15 16 16 7 8 8 12 17 18 17 18 18 10 19 19 11 20 20 10 11 11 9 21 21 9 22 22 3 6 6 14 23 24 23 24 24 25 26 27 26 27 27 117.7628 109.0557 111.602 110.6636 110.6497 108.6994 108.7834 106.2702 120.8652 121.3359 117.7801 112.8682 110.7067 111.1073 108.0905 108.333 105.4077 121.4208 119.4921 119.0839 121.7781 119.3096 118.9112 115.4268 124.7615 119.8112 119.8744 121.5451 118.5794 119.3351 119.4587 121.2054 121.7402 110.9816 127.2777 106.7868 109.4737 109.4602 111.2705 111.2853 108.5348 110.1506 110.6231 110.6258 108.5328 108.5318 108.3093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 28 28 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 4 4 17 17 18 18 5 5 19 19 5 5 20 20 1 1 11 11 1 1 10 10 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 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 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 9 9 13 13 13 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 10 11 14 23 24 3 6 7 8 7 8 7 8 12 17 18 12 17 18 12 17 18 10 19 10 19 11 20 11 20 2 3 2 3 2 3 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 25 26 27 25 26 27 25 26 -179.4903 0.2558 -179.8678 -59.2985 59.5527 0.2071 -179.5645 -81.5912 96.7929 39.5981 -142.0178 157.1222 -24.4938 -179.3927 -58.08 58.6877 58.2829 179.5955 -63.6367 -57.0283 64.2844 -178.9479 178.3493 -2.3138 -0.0907 179.2462 -178.307 2.08 0.1252 -179.4878 -176.8869 3.3571 60.3287 -119.4272 -53.4178 126.8263 -0.0706 179.5493 -179.4102 0.2097 0.002 -179.6705 179.6165 -0.0561 179.9602 0.3292 0.2006 -179.4304 -179.9023 -0.2356 -0.1666 179.5001 -179.991 -60.0009 60.0186 60.596 -179.414 -59.3945 -60.5858 59.4043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,8,4,10,11,6,5,9,12,2,3,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1;s7s9;s8s9;s2s3s6;s1;s13;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.590493 0.000000 8.503490 2.235870 0.000000 5.656701 3.670878 2.934503 0.000000 4.154759 4.829901 4.387328 1.502800 0.000000 6.353931 2.350758 2.465145 1.534527 2.496464 0.000000 3.604145 5.444953 5.359921 2.523001 1.409225 3.292600 0.000000 3.705053 5.684216 5.085251 2.519231 1.399123 3.365291 2.426018 0.000000 1.373235 7.315169 7.136660 4.290294 2.787501 5.035659 2.410410 2.405625 0.000000 2.320376 6.686942 6.676326 3.802630 2.430839 4.518298 1.387969 2.806800 1.412639 0.000000 2.467080 6.896045 6.466897 3.811335 2.435445 4.583020 2.813552 1.399423 1.399846 2.454534 0.000000 7.820756 1.380570 1.207597 2.502514 3.822901 1.496823 4.657877 4.631493 6.483858 5.950318 5.940692 0.000000 1.464598 9.518848 9.315943 6.574002 5.095609 7.263888 4.841822 4.283062 2.435874 3.681170 2.886086 8.699601 0.000000 2.333786 10.793377 10.709776 7.913244 6.413801 8.576855 5.937618 5.733972 3.640488 4.630217 4.351883 10.042073 1.515816 0.000000 6.115390 3.875092 3.084475 1.110199 2.160248 2.180934 2.699327 3.366409 4.795686 4.055409 4.542463 2.791965 7.160650 8.416488 0.000000 6.168225 4.030853 2.688472 1.112310 2.165943 2.178954 3.406015 2.670632 4.803583 4.564236 4.050337 2.687770 6.907897 8.323157 1.759636 0.000000 6.152605 2.789249 3.039856 2.188481 2.699518 1.114236 3.627338 3.136044 4.883647 4.634185 4.266552 2.137158 6.899544 8.245636 3.107549 2.595603 0.000000 6.249596 2.452677 3.272236 2.192714 2.787638 1.112985 3.098392 3.840798 5.018244 4.277302 4.858027 2.155729 7.297964 8.492202 2.532370 3.109012 1.762060 0.000000 4.466645 5.188075 5.277129 2.725349 2.167358 3.335600 1.090136 3.412849 3.401836 2.146915 3.903674 4.542425 5.795429 6.773761 2.517537 3.735238 3.927728 2.899792 0.000000 4.606460 5.633957 4.778772 2.727909 2.161123 3.470361 3.416328 1.090291 3.392627 3.897091 2.151496 4.503089 4.945607 6.447893 3.686592 2.460948 3.092594 4.198232 4.316073 0.000000 2.497525 7.353925 7.507055 4.690238 3.428013 5.326172 2.168922 3.894009 2.164075 1.087553 3.428545 6.732192 3.961603 4.576826 4.782251 5.525062 5.510687 4.910692 2.501004 4.984274 0.000000 2.778241 7.652864 7.137756 4.671717 3.412027 5.391482 3.897362 2.153303 2.175589 3.443918 1.083874 6.681398 2.608141 4.121836 5.470870 4.731512 4.929407 5.758886 4.987460 2.466092 4.330596 0.000000 2.093207 9.213442 9.113408 6.535723 5.113385 7.038752 5.037504 4.174214 2.715158 4.015632 2.832441 8.458559 1.103291 2.194225 7.259078 6.843813 6.519342 7.103684 6.031951 4.709873 4.429245 2.371253 0.000000 2.093500 9.708871 9.248203 6.530436 5.107252 7.394385 5.030045 4.171139 2.711621 4.008995 2.831526 8.763385 1.103362 2.194200 7.097317 6.709476 7.070805 7.568388 6.023063 4.707881 4.421612 2.374391 1.816420 0.000000 3.322104 11.619510 11.478924 8.742796 7.259339 9.400452 6.906813 6.438176 4.542852 5.641714 5.038762 10.846266 2.170842 1.095604 9.304370 9.067475 8.992403 9.381267 7.788446 7.031473 5.654581 4.597391 2.577120 2.576947 0.000000 2.575049 11.161651 10.999638 8.121407 6.629587 8.914602 6.022341 6.082237 3.886712 4.685840 4.752939 10.369274 2.171081 1.099348 8.494780 8.548150 8.710500 8.804026 6.773358 6.861904 4.481184 4.654763 3.106462 2.539972 1.777251 0.000000 2.575029 10.747153 10.890327 8.125810 6.634443 8.631310 6.028640 6.084556 3.889354 4.691586 4.753728 10.121213 2.171203 1.099287 8.626538 8.651051 8.283286 8.420593 6.781269 6.863503 4.488688 4.653453 2.540228 3.106535 1.777316 1.760729 0.000000 9.553598 0.993383 2.362072 4.446269 5.708468 3.247384 6.364615 6.539042 8.262497 7.636486 7.794994 1.989222 10.465597 11.759705 4.558667 4.655828 3.669663 3.424353 6.071002 6.400411 8.303874 8.523624 10.154451 10.619603 12.575798 12.123129 11.730735 0.000000 2.6071100 0.2127801 0.2082033 -9.95470 -9.91565 -9.90217 -9.90107 -9.90041 -9.90035 -9.89930 -9.89576 -9.88995 -1.03277 -0.97579 -0.94386 -0.78408 -0.73513 -0.70721 -0.68140 -0.66496 -0.60733 -0.58060 -0.54937 -0.53779 -0.51649 -0.48487 -0.45710 -0.44157 -0.43505 -0.41955 -0.41030 -0.40745 -0.39213 -0.37933 -0.37150 -0.35733 -0.35095 -0.34524 -0.34296 -0.33502 -0.31725 -0.31535 -0.30492 -0.29559 -0.27752 -0.27604 -0.27038 -0.23457 -0.22818 -0.18499 -0.04158 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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 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 -18.80048 -18.78448 -18.76479 -10.03386 -9.95647 -9.95470 -9.91565 -9.90217 -9.90107 -9.90041 -9.90035 -9.89930 -9.89576 -9.88995 -1.03277 -0.97579 -0.94386 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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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|16 H 1S|2S|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 1.13230 0.85935 0.94375 0.90003 1.01344 1.21712 1.21787 0.18809 0.38440 0.39900 1.13232 0.85943 0.95151 0.87402 1.02360 1.25194 1.18892 0.22936 0.50295 0.40664 1.13245 0.85923 0.97480 0.82812 1.25423 1.03459 1.12341 0.37798 0.35491 0.26728 1.17422 0.81420 0.71911 0.69996 0.87318 0.90248 0.91358 0.08705 0.19672 0.20250 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0.50984 0.25580 0.47338 0.15415 1.6047 -1.4207 0.3323 2.1689 -72.6330 -80.5550 -85.7642 -3.2971 -10.3539 5.0400 7.0177 -0.9043 -6.1135 -3.2971 -10.3539 5.0400 -2.9010 23.1648 -8.7259 -3.6511 -30.6839 31.0348 14.7029 9.3058 -1.7701 -1.8419 -4914.5843 -331.5472 -384.6035 134.0163 -405.6323 93.7022 -23.3948 -65.4454 -17.9560 -981.2780 -1118.3919 -111.6648 13.7962 -18.7428 27.7095 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,8,4,10,11,6,5,9,12,2,3,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1;s7s9;s8s9;s2s3s6;s1;s13;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.751788 0.000000 8.647748 2.321629 0.000000 5.776003 3.790294 2.907793 0.000000 4.255188 4.947074 4.414345 1.521710 0.000000 6.480014 2.408079 2.481254 1.548465 2.539357 0.000000 3.687324 5.596055 5.285218 2.560811 1.421965 3.317872 0.000000 3.764331 5.780699 5.280133 2.560472 1.414685 3.455302 2.428679 0.000000 1.404397 7.450081 7.251505 4.375442 2.854056 5.130334 2.444495 2.443968 0.000000 2.386089 6.830263 6.655280 3.859971 2.466767 4.566015 1.406370 2.814960 1.418071 0.000000 2.499801 6.991634 6.660078 3.869024 2.471972 4.676225 2.823002 1.414696 1.416889 2.452808 0.000000 7.975040 1.405804 1.250579 2.553135 3.896167 1.515523 4.687678 4.782706 6.610044 6.006031 6.089728 0.000000 1.475766 9.630737 9.506342 6.665688 5.171630 7.376512 4.909125 4.316846 2.465981 3.739522 2.903155 8.855334 0.000000 2.410217 10.971439 10.928783 8.069853 6.555319 8.746504 6.095834 5.806582 3.731136 4.785896 4.400724 10.244820 1.526454 0.000000 6.246043 4.060173 2.850527 1.105851 2.173971 2.172242 2.755242 3.392890 4.884413 4.129610 4.592633 2.778317 7.260911 8.598370 0.000000 6.278711 4.085759 2.797982 1.104884 2.173065 2.172622 3.443577 2.694853 4.884182 4.620572 4.097198 2.769513 6.983714 8.451945 1.768703 0.000000 6.346925 2.654338 3.158339 2.199192 2.788556 1.107320 3.704669 3.283541 5.048262 4.744750 4.428517 2.136626 7.080351 8.471308 3.099168 2.548984 0.000000 6.327411 2.604832 3.196245 2.203643 2.799124 1.106479 3.090127 3.884127 5.060904 4.282833 4.899696 2.139160 7.364991 8.629318 2.549351 3.101818 1.761109 0.000000 4.549498 5.381171 5.096998 2.765621 2.182365 3.345073 1.097401 3.426744 3.433981 2.163927 3.920317 4.531471 5.868118 6.948807 2.586135 3.783121 3.981869 2.885028 0.000000 4.660794 5.717153 5.086973 2.764858 2.173750 3.583261 3.426623 1.097290 3.433268 3.912202 2.169418 4.704097 4.967140 6.491178 3.700806 2.470439 3.252614 4.266186 4.338984 0.000000 2.563110 7.506179 7.428694 4.747178 3.464927 5.362202 2.187740 3.909218 2.166475 1.094445 3.435046 6.760471 4.035877 4.771463 4.860506 5.586289 5.611806 4.905517 2.512525 5.006386 0.000000 2.792940 7.733423 7.401515 4.732480 3.452861 5.499496 3.916774 2.172632 2.193277 3.452647 1.093957 6.859335 2.599578 4.115989 5.521336 4.777233 5.105736 5.815553 5.014102 2.483202 4.347437 0.000000 2.121738 9.284572 9.334822 6.607907 5.176907 7.143514 5.098717 4.194277 2.749764 4.073680 2.841160 8.610505 1.109872 2.188851 7.339911 6.883758 6.691413 7.169844 6.102504 4.713536 4.508896 2.348771 0.000000 2.121528 9.824450 9.453031 6.618922 5.177662 7.507501 5.095668 4.198685 2.751337 4.069553 2.847791 8.929606 1.109819 2.188997 7.190076 6.789544 7.248184 7.634681 6.094334 4.717400 4.498909 2.357499 1.801837 0.000000 3.383728 11.719415 11.664268 8.834573 7.342793 9.512344 7.023672 6.445508 4.600718 5.767934 5.033104 10.995219 2.171174 1.105242 9.424420 9.120712 9.156186 9.469761 7.928972 6.996878 5.837085 4.528517 2.535320 2.535449 0.000000 2.661795 11.411328 11.224551 8.325123 6.810602 9.124958 6.224265 6.185428 3.999744 4.880363 4.823604 10.609627 2.175709 1.103302 8.728446 8.731569 8.972707 8.982188 6.995358 6.934074 4.717964 4.663887 3.105397 2.534064 1.792766 0.000000 2.661986 10.953295 11.125786 8.316324 6.809936 8.830011 6.226684 6.182346 3.998624 4.883752 4.819624 10.344349 2.175749 1.103310 8.851285 8.804369 8.532465 8.593411 7.002378 6.931333 4.727436 4.659406 2.533851 3.105513 1.792762 1.788681 0.000000 9.701890 0.996027 2.392005 4.515939 5.790641 3.274514 6.471169 6.625058 8.381263 7.746852 7.885082 1.970447 10.574708 11.932520 4.664415 4.679719 3.560259 3.529250 6.202862 6.484730 8.418100 8.609075 10.233745 10.728778 12.673554 12.359068 11.934921 0.000000 2.5345126 0.2042959 0.2022578 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= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5508 LenP2D= 18357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.44D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.098241380485 -652.132945416128 -0.034704035643 -652.319858041283 -0.186912625155 -651.602155330520 0.717702710763 -652.327365563121 -0.725210232600 -652.405221636561 -0.077856073440 -652.406460225638 -0.001238589078 -652.406607816578 -0.000147590940 -652.406648281901 -0.000040465323 -652.406651607146 -0.000003325245 -652.406699024858 -0.000047417711 -652.406699207064 -0.000000182207 -652.406699222914 -0.000000015850 -652.406699301587 -0.000000078673 -652.406699311731 -0.000000010145 -652.406699312185 -0.000000000453 -652.406699312195 -0.000000000010 -652.406699312205 -0.000000000010 -652.406699312 18 6.499031156398e+02 -3.177275999446e+03 1.048122814618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.31354509e-01 -5.58935717e-01 1.30738322e-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 8 8 8 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 0.012972234 -0.000017917 0.004085818 -0.007935806 -0.009684776 0.029080549 -0.018447658 0.021151069 -0.064743692 -0.003326490 0.005273658 -0.010579117 -0.007943393 0.005478128 -0.004614564 0.009351007 -0.000684187 0.003962533 -0.004761618 0.002692833 0.002876258 -0.001965794 -0.002990594 -0.003379936 -0.002585427 0.008041364 0.009147304 0.000545189 -0.001109364 -0.000377364 0.002740586 -0.003529444 -0.002336466 0.010799366 -0.016905299 0.047429314 0.000307547 0.006419370 0.007711089 0.008313010 -0.002137599 0.000182222 -0.000353822 -0.002498315 0.002195253 0.000279755 -0.001847760 0.004422584 -0.002273185 0.003382797 -0.001953364 -0.003792320 -0.000627204 -0.005344565 -0.002881565 0.003238219 0.001920111 -0.002693368 -0.001313422 -0.003390399 0.003291933 0.001369930 0.002491924 0.004314309 -0.004089604 -0.003545547 0.001624677 -0.004525884 -0.002882319 0.002166797 -0.002647259 -0.004362884 0.004437025 -0.003813098 -0.003062636 -0.000700667 0.002971825 -0.002617128 -0.002256618 -0.002634219 0.002095839 0.000774300 0.001036749 -0.004410820 0.064743692 0.010896659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.416738089469 -652.416831507098 -0.000093417629 -652.416831676791 -0.000000169693 -652.416928835724 -0.000097158934 -652.416927913296 0.000000922428 -652.416929189756 -0.000001276460 -652.416929155678 0.000000034079 -652.416929197549 -0.000000041871 -652.416929198378 -0.000000000829 -652.416929198464 -0.000000000086 -652.416929198456 0.000000000008 -652.416929198 11 6.492335537964e+02 -3.153078552868e+03 1.036415588457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.811067 -18.787268 -18.769509 -10.039761 -9.961575 -9.956484 -9.919753 -9.909248 -9.906227 -9.905700 -9.904947 -9.904182 -9.901645 -9.894091 -1.017240 -0.963061 -0.937475 -0.778323 -0.730912 -0.702860 -0.676634 -0.665287 -0.607763 -0.576861 -0.546477 -0.537079 -0.514721 -0.481335 -0.452689 -0.439293 -0.429403 -0.415785 -0.415159 -0.407313 -0.392317 -0.375225 -0.366719 -0.357084 -0.349284 -0.347444 -0.343816 -0.336390 -0.318897 -0.314386 -0.308452 -0.299296 -0.277719 -0.276564 -0.267876 -0.235572 -0.226411 -0.188344 -0.053435 -0.037389 -0.024894 0.038349 0.055355 0.081519 0.089726 0.095534 0.097262 0.107855 0.116802 0.140448 0.145011 0.151094 0.153617 0.156941 0.160818 0.161674 0.167065 0.174015 0.180902 0.183180 0.192705 0.203481 0.214661 0.220751 0.228483 0.253617 0.264504 0.268636 0.272881 0.281491 0.288315 0.300583 0.309709 0.311579 0.314631 0.320818 0.331099 0.337623 0.350455 0.370138 0.375956 0.387749 0.392078 0.398825 0.405539 0.417776 0.430190 0.435909 0.438054 0.444190 0.453814 0.469141 0.489024 0.515058 0.527611 0.539330 0.553486 0.562743 0.608531 0.621282 0.637129 0.643785 0.663248 0.683250 0.698782 0.740936 0.754454 0.769592 0.806087 0.817468 0.834560 0.837091 0.865754 0.889128 0.900713 0.914785 0.934725 0.951816 0.968799 0.988707 1.026629 1.043215 1.052202 1.062641 1.070740 1.077788 1.082208 1.095298 1.137441 1.174741 1.193257 1.253448 1.274753 1.285260 1.355064 1.400391 1.484118 1.561104 1.670154 1.798088 22.297435 22.389021 22.498570 22.531764 22.576422 22.600040 22.625917 22.646509 22.673284 22.713249 22.785344 41.450046 41.519528 41.568377 29.116225 29.116125 29.117228 15.958147 15.957051 15.959634 15.955841 15.955601 15.954876 15.954603 15.955027 15.957000 15.954480 15.956369 2.510778 2.524481 2.857782 1.507557 1.487600 1.538922 1.603190 1.656727 1.688703 1.505733 1.578205 1.691216 1.465352 1.362337 1.512096 1.118471 1.031092 1.407441 2.126041 1.598858 1.332472 1.204925 1.480014 1.281015 1.367252 1.421503 1.355291 1.929908 1.356323 1.090174 1.577654 1.388534 2.374267 2.020436 1.530837 2.419840 1.141590 1.703954 2.211682 1.423266 1.638139 1.560725 1.979134 1.262197 1.153008 1.171234 1.619322 1.145667 1.199058 1.317749 1.674168 2.083569 1.439861 1.098626 1.436269 1.198486 1.293813 1.439076 1.331077 1.115980 1.165617 1.869045 1.611563 1.209601 1.283404 1.357041 1.179390 1.379516 1.212419 1.555134 1.184727 1.689811 1.480792 1.506930 1.503849 1.703971 1.648548 1.701590 1.609033 1.602432 1.717267 1.669458 2.036605 2.320041 1.978488 1.950483 2.096131 1.717649 2.315352 1.812068 2.268624 2.222439 2.861225 2.074901 2.169141 2.102896 2.160627 2.120189 2.509874 3.187773 2.828077 2.352060 2.075013 2.034100 2.126733 2.285252 2.695347 2.685119 2.595747 2.783067 2.789707 2.538556 2.992467 2.850238 3.037999 2.873667 2.944121 3.007038 2.934643 3.016834 2.653121 3.035397 2.743441 2.711100 2.651920 2.652460 2.526904 2.718652 2.844353 2.671404 2.759374 2.667610 2.742760 2.663557 2.748811 2.786819 3.039326 4.792132 5.179938 5.398211 57.408738 57.404023 57.405050 57.409498 57.408574 57.403355 57.382787 57.393921 57.379574 57.397415 57.382930 105.854753 105.843271 105.841763 6.492335537964D+02 PT2116.200S 2018-04-10T13:23:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.255350 -0.420683 -0.206998 -0.583006 0.505689 -0.488638 -0.377499 -0.424843 0.342228 -0.388274 -0.376354 0.180020 -0.248204 -0.696376 0.223409 0.238724 0.264154 0.263111 0.238373 0.238647 0.254381 0.248937 0.208975 0.209929 0.208119 0.234698 0.234360 0.372469 0.00000 -9.95648 -9.91975 -9.90925 -9.90623 -9.90570 -9.90495 -9.90418 -9.90165 -9.89409 -1.01724 -0.96306 -0.93747 -0.77832 -0.73091 -0.70286 -0.67663 -0.66529 -0.60776 -0.57686 -0.54648 -0.53708 -0.51472 -0.48134 -0.45269 -0.43929 -0.42940 -0.41579 -0.41516 -0.40731 -0.39232 -0.37522 -0.36672 -0.35708 -0.34928 -0.34744 -0.34382 -0.33639 -0.31890 -0.31439 -0.30845 -0.29930 -0.27772 -0.27656 -0.26788 -0.23557 -0.22641 -0.18834 -0.05343 -0.03739 -0.02489 0.03835 0.05535 0.08152 0.08973 0.09553 0.09726 0.10785 0.11680 0.14045 0.14501 0.15109 0.15362 0.15694 0.16082 0.16167 0.16706 0.17402 0.18090 0.18318 0.19270 0.20348 0.21466 0.22075 0.22848 0.25362 0.26450 0.26864 0.27288 0.28149 0.28831 0.30058 0.30971 0.31158 0.31463 0.32082 0.33110 0.33762 0.35045 0.37014 0.37596 0.38775 0.39208 0.39882 0.40554 0.41778 0.43019 0.43591 0.43805 0.44419 0.45381 0.46914 0.48902 0.51506 0.52761 0.53933 0.55349 0.56274 0.60853 0.62128 0.63713 0.64378 0.66325 0.68325 0.69878 0.74094 0.75445 0.76959 0.80609 0.81747 0.83456 0.83709 0.86575 0.88913 0.90071 0.91479 0.93472 0.95182 0.96880 0.98871 1.02663 1.04322 1.05220 1.06264 1.07074 1.07779 1.08221 1.09530 1.13744 1.17474 1.19326 1.25345 1.27475 1.28526 1.35506 1.40039 1.48412 1.56110 1.67015 1.79809 22.29743 22.38902 22.49857 22.53176 22.57642 22.60004 22.62592 22.64651 22.67328 22.71325 22.78534 41.45005 41.51953 41.56838 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 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 -18.81107 -18.78727 -18.76951 -10.03976 -9.96157 -9.95648 -9.91975 -9.90925 -9.90623 -9.90570 -9.90495 -9.90418 -9.90165 -9.89409 -1.01724 -0.96306 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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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|16 H 1S|2S|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 1.13234 0.85934 0.94498 0.90890 0.99991 1.21156 1.21575 0.20619 0.38512 0.40386 1.13238 0.85936 0.95534 0.88973 1.02369 1.22050 1.19682 0.23377 0.46606 0.43790 1.13255 0.85916 0.97807 0.85347 1.25930 1.05020 1.06425 0.39189 0.34136 0.30283 1.17424 0.81420 0.72018 0.69671 0.86223 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0.27794 0.50772 0.28573 0.50843 0.25931 0.50844 0.25966 0.47338 0.15119 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.267955 -0.415546 -0.233089 -0.562837 0.497267 -0.484496 -0.374423 -0.426027 0.333829 -0.373990 -0.355693 0.186781 -0.243971 -0.685241 0.228907 0.231583 0.265596 0.264584 0.232821 0.231169 0.247805 0.242978 0.206384 0.207415 0.206554 0.232266 0.231900 0.375427 0.00000 5.97951846e-01 -7.33190345e-01 4.13288042e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5198 -1.8636 0.1050 2.4071 -72.7888 -82.0829 -84.7590 -1.3165 -9.7663 6.3182 7.0881 -2.2060 -4.8821 -1.3165 -9.7663 6.3182 5.6827 19.0190 -14.1044 3.6504 -52.1175 22.3598 7.6798 7.0273 -3.0149 -7.8504 -5114.6656 -363.4814 -366.7151 233.8439 -380.6881 103.6754 -10.4097 -51.0554 -5.8657 -1044.8750 -1125.8312 -114.9444 44.3393 -14.6828 33.2269 0 -652.4169292 5.076E-9 6.08E-6 5.2698515,-1.6401191,-3.6297324,-0.9788102,-7.2609941,4.6973976 C01 [X(C11H14O3)] 0.5979518 -0.7331903 0.0413288 @ 0.000000703 0.000024800 -0.000019642 -0.000002794 0.000001261 0.000000145 -0.000002873 0.000004266 0.000002535 -0.000006158 0.000000931 0.000009798 0.000000882 0.000001916 -0.000003270 0.000017942 -0.000000998 -0.000003415 0.000005715 0.000002139 -0.000000598 0.000000824 0.000000202 0.000001831 0.000004301 -0.000016955 0.000018596 -0.000005349 -0.000005021 -0.000000269 -0.000004993 0.000006773 -0.000006835 -0.000002333 0.000000150 0.000003076 0.000001269 -0.000018166 0.000006762 -0.000000023 -0.000004407 0.000003115 0.000002368 0.000001589 0.000004429 0.000000870 0.000001249 0.000000771 -0.000002072 0.000002416 -0.000001278 -0.000002248 0.000003289 0.000001093 0.000000802 -0.000001439 0.000003246 -0.000000180 0.000001570 -0.000001132 0.000002199 -0.000002778 0.000002930 -0.000000827 0.000001633 -0.000003618 -0.000004437 0.000000865 -0.000005481 0.000001176 0.000000105 -0.000003040 -0.000000687 -0.000001018 -0.000006212 -0.000000306 -0.000001962 -0.000001755 0.000000881 -0.000004435 -0.000004091 -0.000004651 0.000002024 0.000002310 180.11589999999995 AuxInfo=1/0/N:14,13,7,8,4,10,11,6,5,9,12,2,3,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1;s7s9;s8s9;s2s3s6;s1;s13;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291985 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,7,8,4,10,11,6,5,9,12,2,3,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1;s7s9;s8s9;s2s3s6;s1;s13;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11833.inp" -scrdir="/scratch/" chk=000291985-Freq.chk nprocshared=4 mem=3GB #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 000291985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 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 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 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 (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| 0.000098 0.000032 0.125302 0.030320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.849891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.0124918841 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,8,4,10,11,6,5,9,12,2,3,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1;s7s9;s8s9;s2s3s6;s1;s13;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.751789 0.000000 8.647749 2.321629 0.000000 5.776003 3.790294 2.907793 0.000000 4.255189 4.947075 4.414345 1.521710 0.000000 6.480014 2.408080 2.481254 1.548466 2.539357 0.000000 3.687325 5.596055 5.285218 2.560810 1.421965 3.317872 0.000000 3.764332 5.780699 5.280133 2.560472 1.414685 3.455301 2.428679 0.000000 1.404397 7.450082 7.251506 4.375442 2.854057 5.130334 2.444496 2.443969 0.000000 2.386089 6.830263 6.655280 3.859971 2.466767 4.566015 1.406370 2.814959 1.418071 0.000000 2.499801 6.991634 6.660078 3.869024 2.471972 4.676225 2.823002 1.414696 1.416889 2.452808 0.000000 7.975041 1.405804 1.250579 2.553136 3.896167 1.515523 4.687678 4.782706 6.610045 6.006031 6.089728 0.000000 1.475765 9.630737 9.506342 6.665688 5.171630 7.376512 4.909125 4.316846 2.465981 3.739521 2.903155 8.855334 0.000000 2.410216 10.971439 10.928784 8.069853 6.555319 8.746505 6.095834 5.806583 3.731136 4.785896 4.400724 10.244820 1.526454 0.000000 6.246044 4.060173 2.850527 1.105850 2.173971 2.172242 2.755242 3.392889 4.884413 4.129609 4.592633 2.778317 7.260911 8.598370 0.000000 6.278711 4.085760 2.797983 1.104883 2.173065 2.172622 3.443577 2.694853 4.884182 4.620571 4.097198 2.769513 6.983713 8.451945 1.768703 0.000000 6.346925 2.654338 3.158339 2.199193 2.788556 1.107319 3.704668 3.283540 5.048262 4.744750 4.428517 2.136626 7.080351 8.471308 3.099167 2.548984 0.000000 6.327411 2.604833 3.196244 2.203644 2.799124 1.106479 3.090127 3.884126 5.060905 4.282833 4.899695 2.139160 7.364991 8.629318 2.549350 3.101817 1.761108 0.000000 4.549498 5.381171 5.096998 2.765621 2.182365 3.345074 1.097400 3.426744 3.433980 2.163926 3.920317 4.531472 5.868117 6.948807 2.586135 3.783121 3.981868 2.885028 0.000000 4.660794 5.717152 5.086973 2.764858 2.173750 3.583261 3.426623 1.097290 3.433268 3.912201 2.169418 4.704097 4.967140 6.491178 3.700806 2.470439 3.252614 4.266186 4.338983 0.000000 2.563110 7.506180 7.428694 4.747178 3.464927 5.362202 2.187740 3.909218 2.166475 1.094445 3.435046 6.760472 4.035877 4.771463 4.860506 5.586289 5.611805 4.905516 2.512525 5.006386 0.000000 2.792940 7.733423 7.401515 4.732480 3.452861 5.499496 3.916774 2.172632 2.193278 3.452647 1.093957 6.859335 2.599578 4.115989 5.521336 4.777233 5.105736 5.815553 5.014102 2.483202 4.347437 0.000000 2.121737 9.284572 9.334822 6.607906 5.176907 7.143514 5.098717 4.194277 2.749764 4.073680 2.841159 8.610505 1.109872 2.188851 7.339911 6.883758 6.691413 7.169844 6.102503 4.713536 4.508896 2.348771 0.000000 2.121527 9.824450 9.453031 6.618921 5.177662 7.507501 5.095668 4.198686 2.751337 4.069553 2.847791 8.929607 1.109820 2.188998 7.190076 6.789544 7.248184 7.634681 6.094333 4.717401 4.498909 2.357499 1.801837 0.000000 3.383728 11.719415 11.664268 8.834573 7.342794 9.512345 7.023672 6.445508 4.600718 5.767934 5.033104 10.995220 2.171174 1.105242 9.424420 9.120712 9.156186 9.469761 7.928972 6.996879 5.837085 4.528517 2.535321 2.535449 0.000000 2.661795 11.411328 11.224551 8.325123 6.810602 9.124958 6.224265 6.185428 3.999743 4.880363 4.823604 10.609628 2.175708 1.103301 8.728446 8.731568 8.972707 8.982188 6.995358 6.934074 4.717964 4.663887 3.105397 2.534064 1.792766 0.000000 2.661985 10.953295 11.125786 8.316324 6.809936 8.830011 6.226684 6.182346 3.998624 4.883752 4.819624 10.344349 2.175749 1.103311 8.851285 8.804369 8.532464 8.593411 7.002377 6.931333 4.727436 4.659406 2.533851 3.105513 1.792762 1.788682 0.000000 9.701890 0.996027 2.392004 4.515939 5.790641 3.274514 6.471168 6.625057 8.381263 7.746852 7.885082 1.970446 10.574707 11.932520 4.664414 4.679719 3.560258 3.529249 6.202862 6.484729 8.418100 8.609074 10.233744 10.728778 12.673554 12.359067 11.934921 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,13,7,8,4,10,11,6,5,9,12,2,3,1/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28OOO1CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1;s7s9;s8s9;s2s3s6;s1;s13;s4;s4;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5345129 0.2042959 0.2022578 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= 6328 NPrTT= 32214 LenC2= 5508 LenP2D= 18357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.44D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.115030108153 -652.109605835587 0.005424272566 -652.300700593138 -0.191094757551 -651.637549850709 0.663150742429 -652.356168504354 -0.718618653646 -652.414841198532 -0.058672694177 -652.416683910238 -0.001842711707 -652.416865693213 -0.000181782975 -652.416876923883 -0.000011230670 -652.416879247375 -0.000002323491 -652.416940375564 -0.000061128190 -652.416940572768 -0.000000197204 -652.416940532611 0.000000040157 -652.416940638657 -0.000000106046 -652.416940648254 -0.000000009597 -652.416940648937 -0.000000000683 -652.416940648981 -0.000000000044 -652.416940648994 -0.000000000013 -652.416940649 18 6.492334437500e+02 -3.153078380244e+03 1.036415503961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191958. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.76D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 9.48D+01 2.96D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.96D-01 6.04D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.39D-04 1.31D-03. 51 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.64D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.20D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.58D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.945 -1.531 111.668 9.879 1.226 86.801 287.352 3.594 225.853 29.706 6.778 156.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.400S 2018-04-10T13:27:33.000+02:00 -18.81107 -18.78726 -18.76951 -10.03976 -9.96158 -9.95648 -9.91975 -9.90925 -9.90623 -9.90571 -9.90496 -9.90418 -9.90165 -9.89409 -1.01724 -0.96306 -0.93748 -0.77833 -0.73091 -0.70286 -0.67664 -0.66529 -0.60776 -0.57686 -0.54648 -0.53708 -0.51472 -0.48134 -0.45269 -0.43929 -0.42940 -0.41579 -0.41516 -0.40732 -0.39232 -0.37522 -0.36672 -0.35709 -0.34928 -0.34744 -0.34382 -0.33639 -0.31890 -0.31439 -0.30845 -0.29930 -0.27772 -0.27656 -0.26788 -0.23557 -0.22641 -0.18834 -0.05344 -0.03739 -0.02489 0.03835 0.05535 0.08151 0.08972 0.09554 0.09726 0.10785 0.11681 0.14045 0.14501 0.15110 0.15361 0.15695 0.16082 0.16168 0.16706 0.17402 0.18090 0.18318 0.19271 0.20348 0.21466 0.22076 0.22850 0.25363 0.26450 0.26865 0.27289 0.28150 0.28832 0.30057 0.30971 0.31158 0.31462 0.32081 0.33110 0.33762 0.35048 0.37011 0.37595 0.38773 0.39203 0.39882 0.40553 0.41768 0.43020 0.43589 0.43804 0.44417 0.45380 0.46913 0.48900 0.51504 0.52758 0.53931 0.55349 0.56271 0.60852 0.62127 0.63713 0.64377 0.66324 0.68325 0.69877 0.74091 0.75445 0.76959 0.80610 0.81748 0.83456 0.83708 0.86576 0.88912 0.90071 0.91478 0.93473 0.95182 0.96879 0.98872 1.02663 1.04321 1.05220 1.06264 1.07074 1.07779 1.08221 1.09529 1.13744 1.17475 1.19326 1.25345 1.27476 1.28525 1.35505 1.40040 1.48412 1.56111 1.67014 1.79809 22.29743 22.38902 22.49857 22.53176 22.57642 22.60004 22.62592 22.64651 22.67328 22.71325 22.78534 41.45005 41.51953 41.56839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.267933 -0.415558 -0.233105 -0.562768 0.497231 -0.484533 -0.374473 -0.425921 0.333774 -0.373991 -0.355792 0.186812 -0.243906 -0.685240 0.228886 0.231565 0.265593 0.264587 0.232831 0.231156 0.247826 0.243043 0.206377 0.207397 0.206546 0.232265 0.231897 0.375431 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 O O O C C C C C C C C C C C -0.267933 -0.040126 -0.233105 -0.102317 0.497231 0.045648 -0.141642 -0.194765 0.333774 -0.126165 -0.112749 0.186812 0.169868 -0.014532 0.00000 6.25135608e-01 -4.25802326e-01 5.69497843e-01 1.92944888e+02 -1.53088480e+00 1.11668010e+02 9.87905440e+00 1.22612698e+00 8.68013495e+01 -16.3973 -2.7834 -0.0005 -0.0002 0.0007 6.0285 15.0143 22.4358 37.6048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8716 21.1814 37.3518 68.4330 78.5957 114.1093 139.4229 165.1861 190.3332 240.8493 297.8145 317.9629 359.9711 412.7754 420.2585 445.3343 503.6123 529.1701 541.6822 595.2082 633.4953 638.8311 722.3317 741.8712 775.0234 806.2780 812.5257 831.1072 832.5650 883.8121 903.2274 938.6478 962.6036 998.3394 1005.0889 1019.0245 1037.7623 1077.1515 1111.2862 1117.5065 1135.1445 1151.5143 1177.8963 1215.4821 1225.3510 1237.8510 1260.6379 1266.4608 1300.4366 1307.9936 1362.2246 1365.4260 1382.7034 1399.0692 1418.0643 1437.5375 1460.2336 1474.0470 1476.8406 1487.3599 1504.4222 1583.4357 1625.3700 1666.5651 2951.9773 2997.0940 2997.6343 3007.3166 3009.3075 3042.6243 3070.4207 3094.2872 3106.1722 3117.3575 3120.3632 3159.6906 3163.9259 3509.9243 7.7721 4.1260 4.1479 2.2444 5.0643 1.7147 3.2405 6.4169 6.2832 1.2107 2.8547 4.0641 4.6574 2.9584 3.8960 4.3612 1.7644 2.9965 3.8569 4.6712 6.6668 1.3258 3.5883 4.0549 1.3868 1.3972 4.0162 1.5859 1.1303 3.1878 3.2633 1.4223 1.3560 2.0103 2.4607 3.5745 2.8662 2.4706 1.5716 1.7860 1.4367 1.1708 1.2453 2.0034 4.4592 1.4327 1.1439 1.1776 1.7050 1.3352 1.5318 1.7223 3.1739 1.3092 3.4120 1.0843 1.0400 1.0982 1.0801 1.1541 2.1952 7.0174 6.5125 8.2270 1.0553 1.0364 1.0612 1.0603 1.1074 1.0985 1.1024 1.0989 1.1013 1.0896 1.0892 1.0938 1.0950 1.0639 0.0010 0.0011 0.0034 0.0062 0.0184 0.0132 0.0371 0.1032 0.1341 0.0414 0.1492 0.2421 0.3556 0.2970 0.4054 0.5096 0.2637 0.4944 0.6668 0.9750 1.5763 0.3188 1.1031 1.3149 0.4908 0.5352 1.5622 0.6454 0.4616 1.4671 1.5685 0.7383 0.7403 1.1805 1.4646 2.1870 1.8187 1.6889 1.1435 1.3141 1.0907 0.9147 1.0180 1.7438 3.9448 1.2934 1.0710 1.1128 1.6989 1.3459 1.6747 1.8918 3.5752 1.5099 4.0425 1.3202 1.3066 1.4059 1.3879 1.5043 2.9273 10.3664 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