Gaussian 09 GINC-KIMIK2035 CBGUSER 000228981 EM64L-G09RevD.01 6-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 160.12779999999998 0 1 AuxInfo=1/0/N:13,7,11,10,9,6,2,12,8,3,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s6;s5;s8s9;s5;s1s3;s8;s2;s2;s3;s6;s7;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30042.inp" -scrdir="/scratch/" chk=000228981.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 000228981 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 13 12 3 4 14 15 7 12 16 5 6 9 11 8 17 18 19 20 10 13 10 21 22 23 24 25 26 27 28 29 1.2101 1.5422 1.5068 1.1113 1.1085 1.5262 1.5267 1.1248 1.4114 1.401 1.4028 1.4949 1.4024 1.0881 1.0953 1.1002 1.0963 1.4023 1.4949 1.3954 1.0893 1.0875 1.1032 1.0994 1.0972 1.1008 1.1001 1.0977 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 14 2 2 2 7 7 12 2 2 5 4 4 9 4 4 8 3 3 3 18 18 19 6 6 10 5 5 10 8 8 9 5 5 5 23 23 24 1 1 3 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 7 12 16 12 16 16 5 6 6 9 11 11 8 17 17 18 19 20 19 20 20 10 13 13 10 21 21 9 22 22 23 24 25 24 25 25 3 26 26 27 28 29 28 29 29 111.4542 109.8256 110.0265 109.4297 110.5068 105.4217 112.5093 108.6591 108.3452 109.527 109.1498 108.5689 121.3311 118.9517 119.7168 119.0445 121.3809 119.5744 120.8882 119.6329 119.4788 112.5136 110.375 111.6249 106.8912 108.0435 107.13 119.2753 120.265 120.4553 121.0227 119.6366 119.3407 120.0516 120.1704 119.778 111.4419 111.2623 112.7065 107.1734 106.9161 107.0329 121.8569 121.9313 116.2118 110.6033 112.2883 112.324 107.2255 107.1444 106.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 14 14 14 15 15 15 3 3 14 14 15 15 2 2 2 12 12 12 16 16 16 2 2 7 7 16 16 2 2 6 6 2 2 5 5 4 4 11 11 4 4 4 9 9 9 4 4 17 17 6 6 13 13 6 6 6 10 10 10 5 5 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 7 12 16 7 12 16 7 12 16 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 1 26 1 26 1 26 9 11 9 11 8 17 8 17 10 21 10 21 23 24 25 23 24 25 10 13 10 13 9 22 9 22 27 28 29 27 28 29 8 22 8 22 69.6158 -168.9294 -51.1491 -168.9435 -47.4886 70.2916 -53.3313 68.1235 -174.0962 75.938 -104.2744 -45.7327 134.0549 -161.39 18.3975 60.6906 -58.6145 -177.6415 -60.2683 -179.5734 61.3996 -179.0074 61.6874 -57.3396 108.6449 -71.2523 -128.0916 52.0113 -8.9932 171.1096 179.4752 -0.383 -0.3107 179.831 -179.5731 0.3599 0.2179 -179.8491 0.1648 -179.8214 -179.9743 0.0395 -51.3819 68.1702 -171.5946 128.7606 -111.6873 8.5479 0.0265 179.2715 -179.9066 -0.6616 -0.1753 179.7827 -179.4188 0.5392 -87.1139 32.6224 153.229 92.1221 -148.1417 -27.535 0.0792 -179.8789 -179.9345 0.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5761 LenP2D= 19695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.84D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00261 0.00425 0.00436 0.00834 0.00899 0.01521 0.01543 0.01756 0.02060 0.02087 0.02092 0.02097 0.02120 0.02257 0.04260 0.04455 0.04529 0.05117 0.05435 0.05608 0.05660 0.05888 0.07083 0.07145 0.07207 0.07243 0.08891 0.13156 0.15373 0.15873 0.15947 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16049 0.16082 0.16199 0.16258 0.16926 0.18090 0.21803 0.22510 0.22844 0.23566 0.24719 0.25003 0.25154 0.26373 0.29273 0.29475 0.30143 0.31329 0.32169 0.32776 0.32932 0.33148 0.33502 0.33594 0.33722 0.33746 0.33879 0.33920 0.33973 0.34030 0.34129 0.34340 0.34643 0.34929 0.35113 0.35167 0.41510 0.43016 0.45215 0.45354 0.45829 0.48813 0.87576 RFO step: Lambda=-3.37017412D-07. 1 2 3 0.00206406 0.00000315 0.00000000 0.00000292 0.00000023 0.00000023 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.36921 2.97628 2.87685 2.09138 2.09296 2.92602 2.87435 2.08848 2.70223 2.67843 2.67685 2.87366 2.67799 2.07584 2.09262 2.08512 2.08729 2.67539 2.87121 2.66910 2.07300 2.07290 2.08956 2.09245 2.08495 2.12557 2.09310 2.08757 2.08678 1.96979 1.89040 1.88837 1.92374 1.91916 1.86925 1.95261 1.88696 1.90654 1.91142 1.91851 1.88639 2.11391 2.08788 2.08133 2.06278 2.12890 2.09135 2.13850 2.07065 2.07402 1.93896 1.92228 1.93921 1.88479 1.88719 1.88970 2.05381 2.11272 2.11644 2.12620 2.07481 2.08218 2.10364 2.08906 2.09047 1.96332 1.94855 1.93308 1.86215 1.87672 1.87564 2.19018 2.10599 1.98696 1.93945 1.94834 1.94573 1.87064 1.87173 1.88426 1.18065 -2.99641 -0.94759 -2.96763 -0.86151 1.18731 -0.94701 1.15911 -3.07525 1.44932 -1.67983 -0.66677 2.48726 -2.72364 0.43039 1.08209 -1.00546 -3.09931 -1.00974 -3.09729 1.09205 -3.07974 1.11590 -0.97795 1.99420 -1.13625 -2.15737 0.99536 -0.06755 3.08518 -3.11642 0.04414 0.01279 -3.10984 3.11940 -0.02803 -0.00999 3.12577 -0.00353 3.13918 3.11952 -0.02095 -1.02718 1.06578 -3.12795 2.13368 -2.05655 0.03291 -0.00252 3.11723 -3.13827 -0.01851 0.01201 -3.13560 -3.10769 0.02788 -1.51003 0.57727 2.68622 1.60893 -2.58695 -0.47800 -0.00917 3.13845 3.13130 -0.00427 0.00023 -0.00020 0.00007 0.00000 0.00002 0.00005 0.00000 0.00002 -0.00011 0.00000 0.00004 -0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00009 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00009 0.00000 0.00001 -0.00006 -0.00005 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.00118 0.00041 0.00006 0.00009 0.00023 0.00018 0.00000 -0.00024 0.00014 0.00017 0.00003 -0.00009 0.00005 0.00007 0.00002 0.00001 0.00013 0.00000 -0.00016 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00015 -0.00004 0.00000 0.00001 0.00079 0.00029 0.00022 -0.00053 -0.00057 -0.00022 -0.00014 0.00032 0.00064 -0.00039 0.00002 -0.00045 0.00024 -0.00021 -0.00003 -0.00010 0.00026 -0.00017 0.00017 -0.00017 -0.00001 -0.00027 0.00001 0.00032 0.00002 -0.00007 -0.00001 -0.00018 0.00003 0.00015 0.00012 -0.00015 0.00003 0.00001 0.00009 -0.00011 -0.00006 -0.00001 -0.00001 -0.00018 0.00017 0.00010 -0.00017 -0.00008 0.00026 0.00000 -0.00014 -0.00005 0.00004 0.00004 0.00013 -0.00079 -0.00115 -0.00115 -0.00074 -0.00110 -0.00111 -0.00073 -0.00109 -0.00110 -0.00045 -0.00082 -0.00098 -0.00135 -0.00004 -0.00042 -0.00108 -0.00094 -0.00113 -0.00113 -0.00099 -0.00118 -0.00036 -0.00021 -0.00041 -0.00036 -0.00137 -0.00057 -0.00158 -0.00104 -0.00205 -0.00033 -0.00021 0.00004 0.00016 0.00035 0.00049 -0.00001 0.00012 -0.00001 -0.00007 -0.00012 -0.00018 -0.00331 -0.00358 -0.00348 -0.00319 -0.00347 -0.00336 -0.00005 -0.00008 -0.00018 -0.00021 0.00008 0.00001 0.00011 0.00004 0.00052 0.00047 0.00050 0.00048 0.00043 0.00047 -0.00005 0.00002 0.00001 0.00008 0.00003 -0.00008 -0.00004 0.00001 0.00001 0.00007 -0.00006 0.00002 -0.00007 -0.00008 0.00000 -0.00010 -0.00006 0.00001 -0.00004 -0.00003 0.00001 0.00006 -0.00008 -0.00009 0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00008 0.00002 0.00001 -0.00001 -0.00005 0.00010 0.00019 -0.00011 -0.00009 -0.00004 0.00020 0.00004 -0.00007 -0.00007 -0.00001 -0.00010 -0.00005 0.00000 0.00005 0.00006 -0.00005 -0.00001 -0.00010 -0.00002 0.00012 -0.00006 -0.00004 0.00002 -0.00003 0.00002 0.00008 0.00007 -0.00003 -0.00004 -0.00009 0.00003 0.00005 0.00000 0.00000 -0.00001 -0.00011 -0.00001 -0.00010 0.00006 0.00009 0.00009 -0.00013 0.00001 0.00011 -0.00002 -0.00003 -0.00008 0.00005 0.00006 0.00004 -0.00043 -0.00037 -0.00050 -0.00052 -0.00046 -0.00059 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0.00000 0.00011 0.00003 -0.00012 0.00009 0.00002 0.00009 -0.00011 -0.00017 -0.00002 -0.00011 -0.00012 0.00026 0.00018 -0.00030 -0.00007 0.00038 -0.00002 -0.00017 -0.00014 0.00008 0.00010 0.00017 -0.00122 -0.00152 -0.00165 -0.00126 -0.00156 -0.00170 -0.00115 -0.00145 -0.00158 -0.00050 -0.00065 -0.00105 -0.00120 0.00005 -0.00010 -0.00150 -0.00125 -0.00154 -0.00168 -0.00143 -0.00172 -0.00074 -0.00049 -0.00078 -0.00160 -0.00185 -0.00158 -0.00184 -0.00216 -0.00242 -0.00006 -0.00046 0.00008 -0.00031 0.00029 0.00030 0.00014 0.00016 -0.00021 -0.00025 0.00018 0.00014 -0.00393 -0.00422 -0.00407 -0.00434 -0.00462 -0.00448 -0.00024 -0.00019 -0.00025 -0.00020 0.00011 0.00014 0.00006 0.00009 0.00091 0.00088 0.00089 0.00096 0.00093 0.00094 0.00011 0.00008 0.00015 0.00013 2.36953 2.97501 2.87722 2.09145 2.09305 2.92633 2.87447 2.08850 2.70192 2.67848 2.67703 2.87360 2.67785 2.07591 2.09265 2.08511 2.08732 2.67559 2.87113 2.66886 2.07304 2.07292 2.08965 2.09243 2.08492 2.12564 2.09308 2.08758 2.08679 1.97053 1.89079 1.88877 1.92310 1.91850 1.86899 1.95267 1.88731 1.90710 1.91096 1.91852 1.88585 2.11410 2.08767 2.08135 2.06275 2.12911 2.09117 2.13858 2.07047 2.07413 1.93863 1.92225 1.93956 1.88478 1.88714 1.88977 2.05370 2.11272 2.11656 2.12622 2.07469 2.08227 2.10366 2.08915 2.09036 1.96315 1.94852 1.93298 1.86203 1.87698 1.87582 2.18988 2.10592 1.98734 1.93943 1.94816 1.94559 1.87073 1.87184 1.88444 1.17944 -2.99793 -0.94924 -2.96890 -0.86308 1.18561 -0.94816 1.15766 -3.07684 1.44882 -1.68048 -0.66782 2.48606 -2.72359 0.43029 1.08059 -1.00671 -3.10085 -1.01142 -3.09873 1.09032 -3.08048 1.11540 -0.97873 1.99260 -1.13811 -2.15895 0.99352 -0.06972 3.08276 -3.11648 0.04368 0.01287 -3.11016 3.11969 -0.02772 -0.00985 3.12592 -0.00374 3.13893 3.11970 -0.02081 -1.03111 1.06156 -3.13202 2.12934 -2.06118 0.02843 -0.00276 3.11704 -3.13852 -0.01872 0.01212 -3.13547 -3.10763 0.02797 -1.50912 0.57815 2.68711 1.60990 -2.58602 -0.47706 -0.00906 3.13854 3.13145 -0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000034 0.009846 0.002064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.232586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 13 12 3 4 14 15 7 12 16 5 6 9 11 8 17 18 19 20 10 13 10 21 22 23 24 25 26 27 28 29 1.2537 1.575 1.5224 1.1067 1.1075 1.5484 1.521 1.1052 1.43 1.4174 1.4165 1.5207 1.4171 1.0985 1.1074 1.1034 1.1045 1.4158 1.5194 1.4124 1.097 1.0969 1.1057 1.1073 1.1033 1.1248 1.1076 1.1047 1.1043 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 14 2 2 2 7 7 12 2 2 5 4 4 9 4 4 8 3 3 3 18 18 19 6 6 10 5 5 10 8 8 9 5 5 5 23 23 24 1 1 3 8 8 8 27 27 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 7 12 16 12 16 16 5 6 6 9 11 11 8 17 17 18 19 20 19 20 20 10 13 13 10 21 21 9 22 22 23 24 25 24 25 25 3 26 26 27 28 29 28 29 29 112.8604 108.3117 108.1954 110.222 109.9595 107.1001 111.8764 108.1146 109.2365 109.5161 109.9227 108.0821 121.1181 119.6269 119.2513 118.1889 121.9768 119.8254 122.5269 118.6398 118.8325 111.0942 110.1384 111.1088 107.9907 108.1278 108.2717 117.6746 121.0499 121.2634 121.822 118.8777 119.3002 120.5299 119.694 119.7751 112.4902 111.6434 110.7576 106.6931 107.528 107.4662 125.488 120.6645 113.8444 111.1226 111.6316 111.4821 107.18 107.2425 107.9604 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 14 14 14 15 15 15 3 3 14 14 15 15 2 2 2 12 12 12 16 16 16 2 2 7 7 16 16 2 2 6 6 2 2 5 5 4 4 11 11 4 4 4 9 9 9 4 4 17 17 6 6 13 13 6 6 6 10 10 10 5 5 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 7 12 16 7 12 16 7 12 16 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 1 26 1 26 1 26 9 11 9 11 8 17 8 17 10 21 10 21 23 24 25 23 24 25 10 13 10 13 9 22 9 22 27 28 29 27 28 29 8 22 8 67.6464 -171.6818 -54.2928 -170.0328 -49.3611 68.028 -54.2598 66.412 -176.199 83.04 -96.2474 -38.2029 142.5096 -156.0531 24.6595 61.9993 -57.6086 -177.5772 -57.854 -177.4618 62.5696 -176.456 63.9361 -56.0325 114.2592 -65.1024 -123.6082 57.0301 -3.8705 176.7678 -178.5575 2.529 0.7326 -178.1809 178.7285 -1.6059 -0.5723 179.0933 -0.2023 179.8619 178.7353 -1.2004 -58.8531 61.0644 -179.2182 122.2508 -117.8317 1.8856 -0.1445 178.6042 -179.8095 -1.0608 0.6882 -179.6568 -178.0577 1.5973 -86.5184 33.075 153.909 92.1852 -148.2215 -27.3874 -0.5251 179.8202 179.4103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,7,11,10,9,6,2,12,8,3,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s6;s5;s8s9;s5;s1s3;s8;s2;s2;s3;s6;s7;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.349787 0.000000 2.396948 1.542245 0.000000 4.596863 1.506759 2.519669 0.000000 4.992708 2.544405 3.246454 1.411398 0.000000 5.725990 2.505350 3.462373 1.400983 2.432118 0.000000 3.479637 2.551437 1.526157 3.121967 4.030821 3.514676 0.000000 6.949011 3.805883 4.672875 2.438632 2.820691 1.402445 4.629512 0.000000 6.353791 3.819473 4.506159 2.425380 1.402829 2.786969 5.022998 2.423550 0.000000 7.211421 4.313878 5.094921 2.807481 2.435755 2.420076 5.278757 1.402315 1.395429 0.000000 4.387019 2.973357 3.344055 2.534595 1.494910 3.812379 4.488451 4.315382 2.504546 3.795850 0.000000 1.210125 2.493166 1.526683 3.834815 4.526169 4.795860 2.493492 6.088842 5.872152 6.539586 4.289726 0.000000 8.192820 5.015796 5.855435 3.805657 4.315534 2.512930 5.538032 1.494890 3.795411 2.515209 5.810216 7.232844 0.000000 3.181892 1.111333 2.185448 2.149288 2.757149 3.303646 3.498741 4.495992 4.100925 4.807648 2.744277 2.634017 5.771056 0.000000 3.841236 1.108539 2.185938 2.160893 3.437403 2.605201 2.756700 3.998044 4.571786 4.799002 4.033672 2.804260 4.960369 1.766104 0.000000 2.529190 2.176144 1.124779 2.686572 2.898685 3.809201 2.172671 4.803081 4.110701 4.920229 2.683764 2.165535 6.109348 2.578241 3.101009 0.000000 5.836694 2.694256 3.601553 2.157317 3.417281 1.088055 3.398913 2.156977 3.875022 3.405002 4.689000 4.770129 2.713222 3.583199 2.345862 4.220016 0.000000 3.909226 2.841383 2.192929 3.569145 4.713330 3.696887 1.095293 4.896981 5.693431 5.776466 5.289788 2.771507 5.602661 3.796224 2.597217 3.107996 3.251806 0.000000 4.391445 2.794865 2.169986 2.793097 3.633486 2.908223 1.100217 3.807878 4.375481 4.454995 4.371090 3.457759 4.657026 3.844522 3.067656 2.518599 2.916877 1.763638 0.000000 3.518311 3.510468 2.182689 4.083319 4.800167 4.525063 1.096274 5.534970 5.754463 6.078198 5.066870 2.767833 6.416857 4.343182 3.786199 2.506964 4.446544 1.773504 1.767146 0.000000 6.902280 4.700729 5.275164 3.413969 2.160065 3.876275 5.875705 3.406585 1.089325 2.150240 2.702512 6.577374 4.663928 4.836797 5.538468 4.701443 4.964324 6.633363 5.250418 6.505478 0.000000 8.257099 5.401387 6.147665 3.894973 3.416645 3.409159 6.256977 2.163813 2.153437 1.087522 4.657469 7.607264 2.728939 5.873306 5.864675 5.917374 4.307697 6.755696 5.364963 7.004609 2.469316 0.000000 3.498818 2.837656 2.694101 2.809878 2.158173 4.145048 3.882373 4.836572 3.289823 4.486462 1.103248 3.522287 6.307853 2.703465 3.944085 1.824439 4.888156 4.772103 3.938697 4.290454 3.550815 5.390940 0.000000 4.360627 3.053180 3.685143 2.914223 2.152994 4.213928 5.014290 4.829305 3.185798 4.407387 1.099385 4.345079 6.296572 2.435741 4.009313 3.232237 4.995665 5.682152 5.049715 5.662243 3.382734 5.276472 1.772583 0.000000 5.207876 4.055312 4.310661 3.453964 2.169078 4.598219 5.362190 4.833339 2.624310 4.016665 1.097204 5.244495 6.301792 3.827484 5.114362 3.497077 5.562014 6.237921 5.149434 5.833985 2.360590 4.683866 1.767894 1.766119 0.000000 2.021194 2.909361 2.242110 4.341133 5.260888 5.081677 2.767880 6.447408 6.582471 7.091561 5.204119 1.100787 7.440864 3.118364 2.785330 3.132862 4.819327 2.597908 3.799699 3.085528 7.379964 8.168240 4.535226 5.182249 6.212255 0.000000 8.721011 5.421835 6.465107 4.280655 4.808382 3.017321 6.281159 2.145329 4.297652 3.055576 6.276091 7.754378 1.100137 6.050125 5.250475 6.790164 3.106700 6.248540 5.500163 7.232427 5.129327 3.183530 6.879625 6.601976 6.786127 7.894638 0.000000 8.122450 5.061327 5.758391 4.075024 4.841105 2.698264 5.194272 2.164351 4.548679 3.384309 6.314731 7.075803 1.097721 5.942050 4.843546 6.150838 2.500201 5.100048 4.332405 6.036568 5.488000 3.708891 6.655930 6.818549 6.909525 7.159544 1.769333 0.000000 8.956304 5.883628 6.600962 4.575130 4.844403 3.399042 6.218688 2.164955 4.057830 2.682186 6.309680 8.042725 1.097937 6.640579 5.937374 6.722684 3.719867 6.380008 5.241275 6.998985 4.749646 2.480879 6.826696 6.898441 6.644245 8.322742 1.768584 1.764557 0.000000 1.4712743 0.4549488 0.3749531 -9.90633 -9.90567 -9.89537 -9.89404 -9.89401 -9.89045 -9.88645 -9.88565 -0.98417 -0.79094 -0.74663 -0.71522 -0.68423 -0.65379 -0.62683 -0.59067 -0.57743 -0.54089 -0.51968 -0.50182 -0.44036 -0.43530 -0.42742 -0.40840 -0.39387 -0.38726 -0.37649 -0.37530 -0.37034 -0.35877 -0.35343 -0.34868 -0.34173 -0.33169 -0.32678 -0.31821 -0.30334 -0.29474 -0.29027 -0.28813 -0.22139 -0.20669 -0.19881 -0.06777 -0.03150 -0.02646 0.07943 0.08922 0.09086 0.10200 0.10462 0.10910 0.11279 0.12163 0.13530 0.14181 0.15112 0.15304 0.15558 0.15976 0.16618 0.16934 0.17609 0.18271 0.18517 0.19482 0.20720 0.21380 0.22233 0.22605 0.24862 0.25081 0.26474 0.26786 0.27931 0.28602 0.29225 0.30768 0.31479 0.32621 0.33542 0.34010 0.35387 0.36442 0.37859 0.38527 0.39147 0.39711 0.40216 0.41127 0.41515 0.42251 0.42660 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0.30665 0.10284 -1.20031 0.29105 -0.60225 -0.27533 0.11455 -0.41008 0.18763 -0.53381 -1.07068 0.13778 0.02494 1.25559 1.63980 -0.21962 -0.10975 0.10755 0.24027 0.24656 -0.29056 0.17712 -0.61570 0.33986 -0.54396 -0.00134 -0.19378 0.01416 -0.00271 -0.04429 -0.00636 0.00726 -0.01152 0.03519 -0.10025 0.02468 0.10359 -0.01495 -0.04557 0.00892 0.00986 0.00105 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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|29 H 1S|2S 1.13249 0.85919 0.97970 0.83109 1.23174 1.09166 1.06910 0.35242 0.24285 0.35694 1.17424 0.81411 0.71911 0.72300 0.86833 0.93546 0.88215 0.09586 0.27354 0.14260 1.17431 0.81407 0.73092 0.55379 0.85916 0.89898 0.87600 0.03508 0.05780 0.08758 1.17435 0.81385 0.75443 0.38416 0.89072 0.91002 0.80219 -0.10356 -0.14217 0.10297 1.17434 0.81387 0.75462 0.38619 0.90998 0.89112 0.80367 -0.06540 -0.10818 0.12922 1.17434 0.81391 0.74972 0.55238 0.91428 0.91569 0.80862 0.15379 0.25846 0.26400 1.17420 0.81433 0.72342 0.70252 0.93730 0.87433 0.91714 0.24784 0.13602 0.21295 1.17437 0.81401 0.75827 0.35820 0.90765 0.89721 0.79221 -0.16301 -0.13135 0.12076 1.17437 0.81399 0.75357 0.52889 0.91219 0.91920 0.79718 0.08236 0.19983 0.24115 1.17436 0.81402 0.75128 0.54323 0.92479 0.90478 0.80293 0.20495 0.08441 0.21851 1.17415 0.81425 0.72177 0.73681 0.92636 0.89852 0.92691 0.22037 0.17978 0.24148 1.17464 0.81382 0.80141 0.45860 0.88737 0.84955 0.75339 0.11417 0.10840 0.15591 1.17416 0.81429 0.72461 0.72247 0.91915 0.90137 0.92962 0.21750 0.18847 0.23961 0.51134 0.26114 0.51371 0.26425 0.50832 0.26148 0.52159 0.23084 0.51383 0.27980 0.51064 0.23420 0.51370 0.25458 0.52062 0.24396 0.52050 0.24211 0.51293 0.25568 0.51089 0.25477 0.51418 0.25240 0.51938 0.31136 0.51024 0.25393 0.51341 0.26178 0.51314 0.26118 2.1187 2.0363 -0.3876 2.9641 -88.3600 -75.9878 -78.7245 -8.1784 2.9133 -2.1920 -7.3359 5.0363 2.2996 -8.1784 2.9133 -2.1920 88.7484 14.6516 -3.6224 14.1713 51.1943 1.8995 -8.9686 4.8276 -0.7913 -4.7186 -3040.4998 -956.2706 -264.3929 -321.2380 32.5089 -175.9027 26.7435 -13.4366 41.3756 -659.4430 -490.0288 -199.5103 -0.2137 8.7651 -52.5658 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 0 160.12779999999998 AuxInfo=1/0/N:13,7,11,10,9,6,2,12,8,3,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s6;s5;s8s9;s5;s1s3;s8;s2;s2;s3;s6;s7;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.469620 0.000000 2.469721 1.574978 0.000000 4.765624 1.522361 2.580907 0.000000 5.253656 2.571465 3.380783 1.429956 0.000000 5.842391 2.541624 3.471301 1.417362 2.456503 0.000000 3.531693 2.587543 1.548385 3.166251 4.170103 3.459301 0.000000 7.105777 3.864791 4.712167 2.485398 2.878593 1.417133 4.594071 0.000000 6.610170 3.852133 4.617550 2.442336 1.416528 2.791746 5.124205 2.455796 0.000000 7.417087 4.359117 5.165068 2.837401 2.472129 2.424109 5.305229 1.415758 1.412429 0.000000 4.764662 3.022604 3.577695 2.580767 1.520676 3.867067 4.751619 4.398580 2.541989 3.854724 0.000000 1.253731 2.506748 1.521039 3.877745 4.642468 4.796920 2.506919 6.119711 5.977431 6.604547 4.507690 0.000000 8.323773 5.094641 5.883715 3.874470 4.397630 2.556935 5.463974 1.519379 3.855127 2.558433 5.917333 7.247891 0.000000 3.300159 1.106711 2.191037 2.169593 2.751240 3.378743 3.520013 4.596436 4.127481 4.875780 2.698519 2.637094 5.904259 0.000000 3.901086 1.107545 2.190112 2.166875 3.446505 2.652575 2.764834 4.058323 4.589502 4.838596 4.051374 2.776616 5.046729 1.781094 0.000000 2.593010 2.202029 1.105176 2.784155 3.109790 3.844617 2.187494 4.883903 4.298581 5.048555 3.033607 2.139738 6.173902 2.569405 3.099645 0.000000 5.881815 2.720457 3.557715 2.169814 3.445967 1.098488 3.260061 2.171724 3.890192 3.419673 4.746804 4.715906 2.751638 3.663381 2.397845 4.193898 0.000000 3.914231 2.864568 2.204080 3.599757 4.821805 3.649243 1.107369 4.865221 5.773529 5.798500 5.497673 2.752074 5.534502 3.807731 2.590597 3.112661 3.117517 0.000000 4.462835 2.812999 2.188929 2.816814 3.758464 2.813435 1.103398 3.734922 4.459821 4.455804 4.614662 3.468726 4.546295 3.850207 3.067607 2.553292 2.739226 1.788444 0.000000 3.543709 3.552962 2.202133 4.142592 4.973280 4.473053 1.104547 5.498710 5.889104 6.118730 5.391989 2.789215 6.324633 4.367156 3.798416 2.517982 4.304831 1.790927 1.789337 0.000000 7.198937 4.737136 5.412508 3.436032 2.170442 3.888701 6.016195 3.443271 1.096984 2.171371 2.726429 6.714193 4.728085 4.854043 5.556833 4.926056 4.987146 6.746576 5.375882 6.692063 0.000000 8.471047 5.455983 6.222032 3.934241 3.458199 3.424204 6.283219 2.178584 2.176466 1.096930 4.718225 7.678764 2.769515 5.953143 5.915907 6.050500 4.333466 6.780315 5.366084 7.042179 2.494018 0.000000 3.938796 2.981175 3.034718 2.920293 2.195803 4.261303 4.271162 4.949297 3.302535 4.538438 1.105746 3.850221 6.450548 2.707381 4.080896 2.263237 5.025391 5.121750 4.289518 4.734459 3.519047 5.429935 0.000000 4.702308 3.034010 3.843223 2.922157 2.186457 4.240858 5.180516 4.912013 3.268991 4.498384 1.107276 4.493482 6.398015 2.348045 3.933786 3.509927 5.006837 5.776848 5.198741 5.891906 3.482824 5.384746 1.775422 0.000000 5.670614 4.110659 4.595089 3.487367 2.172325 4.628725 5.695718 4.881912 2.623912 4.035573 1.103306 5.527698 6.373501 3.782828 5.129205 3.922635 5.602297 6.503196 5.461723 6.263029 2.340272 4.699663 1.781798 1.782329 0.000000 2.067718 2.842686 2.227555 4.297281 5.289013 4.999140 2.787350 6.390901 6.600299 7.070146 5.328332 1.124805 7.367185 3.045593 2.653822 3.114022 4.680860 2.563618 3.798192 3.155906 7.430438 8.154664 4.809686 5.202998 6.395968 0.000000 8.878947 5.510205 6.505920 4.352999 4.891241 3.067375 6.201874 2.179046 4.361656 3.109212 6.376835 7.780948 1.107619 6.215917 5.332550 6.878419 3.149604 6.153484 5.382395 7.138326 5.197218 3.239964 7.024178 6.702981 6.831862 7.807160 0.000000 8.182939 5.126785 5.743125 4.135027 4.917700 2.738913 5.067175 2.183196 4.603756 3.422673 6.421417 7.043886 1.104695 6.057923 4.932574 6.155418 2.536008 4.993413 4.170200 5.875545 5.549989 3.748483 6.809838 6.901866 6.995910 7.055695 1.780449 0.000000 9.088420 5.958596 6.632872 4.640221 4.921463 3.437766 6.163728 2.181012 4.112098 2.716582 6.413400 8.062737 1.104279 6.757815 6.025153 6.789163 3.760805 6.341731 5.157179 6.923815 4.808464 2.509836 6.948846 7.006906 6.717669 8.266416 1.780830 1.786648 0.000000 1.3816393 0.4441688 0.3601049 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5745 LenP2D= 19551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.26D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.052714094007 -541.114825968193 -0.062111874186 -541.283592748215 -0.168766780022 -540.729595117925 0.553997630290 -541.288860580706 -0.559265462781 -541.350598138591 -0.061737557884 -541.351031775032 -0.000433636442 -541.351079359554 -0.000047584522 -541.351081026028 -0.000001666474 -541.351181761124 -0.000100735096 -541.351181818719 -0.000000057595 -541.351181917031 -0.000000098313 -541.351182005938 -0.000000088907 -541.351182011708 -0.000000005770 -541.351182012584 -0.000000000876 -541.351182012613 -0.000000000030 -541.351182012607 0.000000000007 -541.351182013 17 5.391817985651e+02 -2.792823475717e+03 9.452263447412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33571200e-01 8.01153552e-01 -1.52484936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043152980 -0.054940055 0.010457203 0.000428748 -0.004949880 -0.011910265 -0.006865709 -0.004044121 0.006558646 -0.004439794 0.004199865 -0.007259027 0.001326771 -0.004743917 0.004041481 0.002332602 -0.001302142 0.001264420 0.006649764 0.005062283 0.006252911 0.004185097 0.006790631 0.001546126 0.001841768 -0.004553478 0.002212656 0.004234312 0.000084287 0.001020986 -0.008470101 -0.008267254 0.002288627 0.042457438 0.032826841 0.003401355 0.006997481 0.008663207 -0.001297487 -0.001368298 0.000305781 0.002544579 0.000287808 0.000929649 0.001928500 -0.007323853 0.009506919 -0.008671070 -0.002254339 0.005019063 -0.002787781 -0.002702671 0.004773438 -0.005903467 0.002913478 0.000319638 0.000975482 -0.004296377 0.000149146 0.003970351 0.000664176 -0.004568943 0.002094286 0.005876104 0.000973341 0.001858674 -0.000686159 -0.003958718 -0.000940015 -0.003069014 -0.002646341 -0.004335944 0.003841935 -0.001604331 0.001871134 -0.002621115 0.011943383 -0.008926319 0.002866454 0.001306257 -0.004361025 -0.003059987 0.003676416 -0.000603419 0.003406458 -0.000950964 0.002708403 0.054940055 0.010507902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.361064439006 -541.361139177612 -0.000074738607 -541.361179649796 -0.000040472183 -541.361179491393 0.000000158403 -541.361180032673 -0.000000541280 -541.361180035906 -0.000000003233 -541.361180051443 -0.000000015537 -541.361180052189 -0.000000000746 -541.361180052261 -0.000000000071 -541.361180052262 -0.000000000002 -541.361180052 10 5.384956975730e+02 -2.768679250627e+03 9.335361176596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 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 -18.768373 -9.987514 -9.919967 -9.914129 -9.913691 -9.913314 -9.912452 -9.901399 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0.712549 0.719453 0.737715 0.754598 0.784853 0.819757 0.839131 0.855940 0.886785 0.900715 0.936373 0.967200 0.970792 0.988432 1.001324 1.034142 1.052674 1.069562 1.073058 1.087718 1.099654 1.104006 1.115408 1.163130 1.169798 1.171814 1.204664 1.228508 1.270767 1.298226 1.318491 1.328086 1.430635 1.465307 1.643079 22.317652 22.459779 22.540080 22.578910 22.586764 22.629157 22.641842 22.646639 22.664751 22.700818 22.711091 22.806473 41.506212 29.117401 15.955646 15.957323 15.955186 15.956154 15.955331 15.956645 15.954569 15.954875 15.953890 15.956938 15.956094 15.955780 2.685242 1.455479 1.421617 1.492244 1.562591 1.389270 1.427424 1.530897 1.569171 1.366735 1.336073 1.418791 1.114143 1.130181 1.147133 1.389953 1.378498 1.195529 1.126697 1.509922 0.959661 1.183596 1.303862 1.223777 1.433461 1.424212 1.230487 1.278004 1.294815 1.149545 1.466863 1.451906 1.222709 1.470550 1.920980 2.051233 1.397872 1.441704 1.149023 1.246818 1.159808 1.228306 1.151497 1.100503 1.140686 1.053725 1.119624 1.194659 1.043371 1.121944 1.252722 1.064130 1.203404 1.122805 0.896833 1.251879 1.175740 1.137478 1.239500 1.215069 1.020448 1.146664 1.387461 1.423591 1.566243 1.406061 1.415871 1.438945 1.420521 1.440147 1.279725 1.630131 1.431534 1.791909 1.559835 1.701016 1.528305 1.949136 2.151993 2.093126 2.171222 1.775231 1.900674 2.132194 1.871925 2.121625 1.905389 1.843696 1.709083 1.881669 2.433714 2.626199 2.501512 2.094852 1.839621 2.510048 2.172680 2.007891 3.271777 2.126839 2.299113 2.317333 2.229940 2.515170 2.218087 2.419532 2.477036 2.535656 2.771346 3.025587 3.054020 3.055219 3.032053 3.074118 2.711427 2.918144 2.853686 2.817001 2.729632 2.628878 2.814637 2.732275 2.722383 2.657474 2.706427 2.701585 2.701266 2.690934 2.807885 2.644501 2.711853 2.674020 2.719741 2.828851 2.959376 4.992904 57.411094 57.406499 57.415342 57.405893 57.407683 57.397187 57.387378 57.392248 57.388748 57.390872 57.396657 57.385402 105.846425 5.384956975730D+02 PT1704.200S Sat Jan 6 04:28:14 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.147204 -0.628398 -0.087699 0.413037 0.310562 -0.605186 -0.740054 0.471686 -0.422710 -0.423255 -0.840406 -0.117244 -0.831265 0.227525 0.222042 0.230201 0.247570 0.206370 0.255158 0.231723 0.235419 0.237388 0.231391 0.234345 0.233417 0.169263 0.235837 0.224811 0.225677 0.00000 -9.91331 -9.91245 -9.90140 -9.90054 -9.90048 -9.89710 -9.89328 -9.89274 -0.95890 -0.78445 -0.74316 -0.71181 -0.68144 -0.65111 -0.62585 -0.59277 -0.58048 -0.53838 -0.51592 -0.50221 -0.43719 -0.43418 -0.41894 -0.40703 -0.39328 -0.38282 -0.37481 -0.37253 -0.36856 -0.35815 -0.35332 -0.34987 -0.33946 -0.33027 -0.32789 -0.31553 -0.30787 -0.29426 -0.29379 -0.29009 -0.22081 -0.20921 -0.20130 -0.07772 -0.03647 -0.03166 0.07746 0.08591 0.08773 0.09718 0.10078 0.10511 0.11136 0.11683 0.13000 0.13381 0.14617 0.14964 0.15142 0.15586 0.15934 0.16272 0.17250 0.17838 0.18465 0.18833 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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 H 1S 2S 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 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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|29 H 1S|2S 1.13257 0.85913 0.98260 0.85295 1.18591 1.05160 1.11903 0.33476 0.28593 0.37296 1.17427 0.81412 0.71902 0.73158 0.85806 0.93674 0.87495 0.10233 0.24584 0.14495 1.17434 0.81407 0.73122 0.56153 0.85015 0.89090 0.88087 0.03018 0.07769 0.10893 1.17440 0.81389 0.75302 0.41560 0.88141 0.90367 0.79443 -0.10517 -0.14493 0.11925 1.17440 0.81390 0.75348 0.42236 0.89942 0.88458 0.79193 -0.06433 -0.11462 0.14504 1.17438 0.81393 0.74883 0.56891 0.90685 0.90933 0.80234 0.13793 0.24653 0.26582 1.17424 0.81435 0.72325 0.70948 0.93558 0.85751 0.91497 0.24370 0.13144 0.21212 1.17442 0.81404 0.75664 0.38835 0.89764 0.88995 0.78633 -0.15418 -0.12991 0.12937 1.17440 0.81402 0.75333 0.53790 0.90222 0.91613 0.79173 0.08167 0.19275 0.24247 1.17439 0.81405 0.75104 0.55702 0.91656 0.89885 0.79675 0.20067 0.07509 0.22414 1.17419 0.81428 0.72176 0.73804 0.92345 0.88512 0.92339 0.23525 0.18126 0.23535 1.17471 0.81385 0.79981 0.46653 0.87365 0.79140 0.78610 0.09924 0.12137 0.16145 1.17420 0.81432 0.72333 0.73139 0.91397 0.89045 0.92610 0.21930 0.18517 0.23928 0.51328 0.26245 0.51334 0.27039 0.51365 0.24064 0.51718 0.24552 0.50903 0.28977 0.50911 0.23294 0.51013 0.25774 0.51705 0.25495 0.51628 0.25314 0.50987 0.25533 0.50819 0.26099 0.51183 0.25735 0.50978 0.33563 0.50717 0.25717 0.51026 0.26621 0.51029 0.26533 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.177440 -0.601871 -0.119890 0.394417 0.293830 -0.574842 -0.716640 0.447356 -0.406617 -0.408572 -0.832087 -0.088131 -0.817495 0.224269 0.216269 0.245710 0.237295 0.201204 0.257942 0.232130 0.227992 0.230581 0.234803 0.230822 0.230812 0.154589 0.235657 0.223529 0.224376 0.00000 1.04953521e+00 7.30029622e-01 -2.10028402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6677 1.8556 -0.5338 3.2931 -92.1455 -74.5665 -79.3033 -7.2282 3.9182 -1.8093 -10.1404 7.4386 2.7018 -7.2282 3.9182 -1.8093 118.8061 10.8176 -7.1269 12.3424 49.4868 -2.8532 -7.9709 5.4628 -2.1495 -6.2651 -3271.8137 -1015.1323 -252.8098 -290.2384 56.3571 -146.1899 20.9100 -12.5172 35.3036 -666.4069 -504.6490 -209.1653 3.2168 9.9774 -45.1104 0 -541.3611801 8.077E-9 7.433E-5 -7.5391493,5.530417,2.0087322,-5.3740152,2.9130518,-1.3451689 C01 [X(C12H16O1)] 1.0495352 0.7300296 -0.2100284 @ -0.000127525 -0.000173070 0.000077273 -0.000282843 0.000081214 0.000239742 0.000201738 -0.000124210 -0.000214921 0.000123252 -0.000112662 0.000009208 -0.000100631 0.000071172 -0.000078706 0.000069940 -0.000008057 0.000025809 -0.000011311 0.000036595 0.000053954 -0.000038947 0.000074887 -0.000037946 0.000096112 0.000079222 0.000007162 -0.000050236 -0.000112866 0.000018543 0.000027797 -0.000028687 0.000021319 0.000148083 0.000204779 -0.000057524 0.000008582 0.000007660 -0.000017034 0.000041413 -0.000005627 -0.000012490 0.000036435 0.000006699 -0.000030721 -0.000039321 -0.000007285 0.000023088 -0.000021824 0.000008849 -0.000005642 -0.000001419 -0.000007771 -0.000009764 -0.000003516 -0.000006176 0.000003899 -0.000003125 0.000026004 0.000005552 -0.000006526 -0.000015920 0.000005067 0.000002418 -0.000017435 0.000001277 -0.000019689 0.000017185 -0.000000851 -0.000012198 0.000022280 -0.000010787 0.000020142 0.000008613 -0.000016646 -0.000033300 0.000019321 -0.000001151 -0.000009098 -0.000006527 -0.000002443 -0.000015897 -0.000012283 0.000002605 0.000001492 -0.000025904 0.000002127 160.12779999999998 AuxInfo=1/0/N:13,7,11,10,9,6,2,12,8,3,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s6;s5;s8s9;s5;s1s3;s8;s2;s2;s3;s6;s7;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000228981 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,7,11,10,9,6,2,12,8,3,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s6;s5;s8s9;s5;s1s3;s8;s2;s2;s3;s6;s7;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30684.inp" -scrdir="/scratch/" chk=000228981-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 000228981 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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| 0.000337 0.000090 0.137766 0.030547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.267222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.2862878630 162 376 162 48 48 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 29 29 29 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 0 160.12779999999998 AuxInfo=1/0/N:13,7,11,10,9,6,2,12,8,3,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s6;s5;s8s9;s5;s1s3;s8;s2;s2;s3;s6;s7;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.469620 0.000000 2.469722 1.574978 0.000000 4.765624 1.522361 2.580907 0.000000 5.253655 2.571464 3.380782 1.429956 0.000000 5.842390 2.541623 3.471300 1.417361 2.456503 0.000000 3.531693 2.587543 1.548385 3.166251 4.170103 3.459301 0.000000 7.105777 3.864791 4.712167 2.485397 2.878592 1.417133 4.594071 0.000000 6.610170 3.852132 4.617550 2.442335 1.416528 2.791745 5.124205 2.455795 0.000000 7.417086 4.359116 5.165068 2.837401 2.472129 2.424108 5.305229 1.415758 1.412429 0.000000 4.764662 3.022604 3.577695 2.580767 1.520676 3.867066 4.751618 4.398579 2.541989 3.854723 0.000000 1.253731 2.506748 1.521039 3.877745 4.642468 4.796919 2.506918 6.119711 5.977430 6.604546 4.507690 0.000000 8.323773 5.094641 5.883715 3.874470 4.397630 2.556935 5.463974 1.519380 3.855127 2.558433 5.917333 7.247891 0.000000 3.300159 1.106711 2.191037 2.169593 2.751239 3.378743 3.520013 4.596436 4.127480 4.875779 2.698519 2.637095 5.904259 0.000000 3.901086 1.107545 2.190112 2.166875 3.446504 2.652575 2.764834 4.058323 4.589502 4.838596 4.051373 2.776617 5.046730 1.781094 0.000000 2.593009 2.202029 1.105176 2.784156 3.109790 3.844617 2.187494 4.883903 4.298581 5.048555 3.033607 2.139738 6.173903 2.569405 3.099645 0.000000 5.881815 2.720457 3.557715 2.169814 3.445967 1.098489 3.260061 2.171725 3.890192 3.419673 4.746804 4.715906 2.751639 3.663381 2.397845 4.193899 0.000000 3.914231 2.864568 2.204080 3.599757 4.821804 3.649243 1.107369 4.865222 5.773529 5.798500 5.497672 2.752074 5.534503 3.807731 2.590597 3.112661 3.117517 0.000000 4.462836 2.812999 2.188929 2.816814 3.758464 2.813435 1.103398 3.734922 4.459821 4.455804 4.614662 3.468726 4.546295 3.850208 3.067607 2.553293 2.739226 1.788444 0.000000 3.543709 3.552962 2.202133 4.142592 4.973279 4.473052 1.104546 5.498710 5.889103 6.118730 5.391988 2.789214 6.324633 4.367155 3.798416 2.517982 4.304831 1.790926 1.789337 0.000000 7.198936 4.737136 5.412507 3.436032 2.170442 3.888701 6.016194 3.443271 1.096984 2.171371 2.726428 6.714192 4.728085 4.854042 5.556833 4.926056 4.987147 6.746575 5.375882 6.692061 0.000000 8.471047 5.455982 6.222032 3.934240 3.458198 3.424204 6.283219 2.178583 2.176465 1.096930 4.718224 7.678764 2.769514 5.953142 5.915906 6.050500 4.333467 6.780315 5.366084 7.042179 2.494018 0.000000 3.938796 2.981174 3.034718 2.920294 2.195803 4.261303 4.271162 4.949296 3.302534 4.538437 1.105746 3.850221 6.450548 2.707381 4.080896 2.263238 5.025391 5.121750 4.289519 4.734460 3.519046 5.429935 0.000000 4.702308 3.034010 3.843223 2.922158 2.186457 4.240858 5.180516 4.912013 3.268991 4.498384 1.107277 4.493482 6.398015 2.348044 3.933786 3.509926 5.006838 5.776848 5.198741 5.891906 3.482824 5.384746 1.775421 0.000000 5.670614 4.110659 4.595088 3.487367 2.172326 4.628725 5.695718 4.881912 2.623912 4.035573 1.103306 5.527698 6.373501 3.782827 5.129205 3.922634 5.602298 6.503196 5.461723 6.263028 2.340272 4.699663 1.781797 1.782329 0.000000 2.067719 2.842686 2.227555 4.297281 5.289013 4.999139 2.787349 6.390901 6.600299 7.070146 5.328333 1.124805 7.367185 3.045594 2.653822 3.114022 4.680860 2.563617 3.798192 3.155906 7.430438 8.154664 4.809687 5.202998 6.395968 0.000000 8.878947 5.510205 6.505920 4.352998 4.891241 3.067376 6.201874 2.179046 4.361655 3.109211 6.376835 7.780948 1.107619 6.215917 5.332550 6.878419 3.149604 6.153484 5.382395 7.138326 5.197217 3.239964 7.024178 6.702981 6.831862 7.807160 0.000000 8.182938 5.126784 5.743124 4.135026 4.917699 2.738913 5.067175 2.183196 4.603756 3.422673 6.421416 7.043886 1.104696 6.057923 4.932573 6.155418 2.536008 4.993413 4.170200 5.875544 5.549988 3.748483 6.809838 6.901865 6.995910 7.055695 1.780449 0.000000 9.088420 5.958595 6.632872 4.640221 4.921463 3.437766 6.163728 2.181012 4.112097 2.716582 6.413399 8.062737 1.104278 6.757815 6.025153 6.789163 3.760806 6.341731 5.157179 6.923814 4.808464 2.509836 6.948846 7.006906 6.717669 8.266416 1.780830 1.786648 0.000000 C12H16O 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 0 160.12779999999998 AuxInfo=1/0/N:13,7,11,10,9,6,2,12,8,3,5,4,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:29O1CCC3C3C3CC3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s3;s6;s5;s8s9;s5;s1s3;s8;s2;s2;s3;s6;s7;s7;s7;s9;s10;s11;s11;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3816396 0.4441688 0.3601049 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= 6105 NPrTT= 30702 LenC2= 5745 LenP2D= 19551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.26D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.079116939853 -541.178590626887 -0.099473687034 -541.267273720901 -0.088683094014 -540.688399468851 0.578874252050 -541.303644732459 -0.615245263609 -541.359680312109 -0.056035579650 -541.360909461820 -0.001229149711 -541.361028133784 -0.000118671964 -541.361031365432 -0.000003231648 -541.361205589490 -0.000174224058 -541.361205223154 0.000000366336 -541.361205854053 -0.000000630900 -541.361205895465 -0.000000041412 -541.361205923932 -0.000000028467 -541.361205925096 -0.000000001163 -541.361205925134 -0.000000000038 -541.361205925127 0.000000000007 -541.361205925 17 5.384955615644e+02 -2.768679024086e+03 9.335359687330e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 2.77D+02 6.57D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 7.09D+01 1.41D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 1.63D-01 5.23D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 3.48D-05 4.46D-04. 45 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 2.76D-09 5.03D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 1.79D-13 3.59D-08. 2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 2.02D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 398 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.992 9.846 136.387 -8.703 9.446 85.658 289.806 27.014 253.454 -21.979 32.065 145.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.300S Sat Jan 6 04:34:02 2018 -18.76838 -9.98752 -9.91997 -9.91413 -9.91369 -9.91331 -9.91246 -9.90140 -9.90055 -9.90048 -9.89711 -9.89328 -9.89274 -0.95891 -0.78446 -0.74316 -0.71181 -0.68144 -0.65111 -0.62585 -0.59277 -0.58048 -0.53838 -0.51592 -0.50221 -0.43719 -0.43418 -0.41895 -0.40704 -0.39328 -0.38282 -0.37481 -0.37254 -0.36856 -0.35815 -0.35332 -0.34988 -0.33947 -0.33027 -0.32789 -0.31553 -0.30788 -0.29426 -0.29379 -0.29009 -0.22081 -0.20921 -0.20131 -0.07772 -0.03647 -0.03166 0.07746 0.08591 0.08772 0.09718 0.10078 0.10511 0.11136 0.11682 0.13001 0.13380 0.14616 0.14964 0.15142 0.15586 0.15934 0.16271 0.17250 0.17838 0.18465 0.18832 0.20119 0.20740 0.22069 0.22861 0.24265 0.24944 0.25816 0.26433 0.27225 0.28067 0.28408 0.29583 0.31333 0.31706 0.32631 0.33630 0.34584 0.35414 0.35997 0.37143 0.38001 0.38206 0.39103 0.40059 0.40873 0.41014 0.41985 0.42729 0.43567 0.44875 0.45505 0.47431 0.49086 0.50376 0.51728 0.52456 0.55431 0.56926 0.57486 0.61559 0.63580 0.64632 0.66206 0.71251 0.71945 0.73771 0.75462 0.78488 0.81974 0.83913 0.85596 0.88679 0.90072 0.93637 0.96719 0.97080 0.98842 1.00129 1.03415 1.05268 1.06956 1.07306 1.08770 1.09966 1.10401 1.11540 1.16311 1.16980 1.17180 1.20464 1.22850 1.27077 1.29824 1.31850 1.32808 1.43064 1.46533 1.64308 22.31765 22.45977 22.54008 22.57890 22.58676 22.62915 22.64184 22.64664 22.66475 22.70082 22.71109 22.80647 41.50621 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.177440 -0.601877 -0.120001 0.394299 0.293933 -0.574874 -0.716629 0.447309 -0.406564 -0.408548 -0.832036 -0.088109 -0.817413 0.224256 0.216297 0.245726 0.237285 0.201221 0.257954 0.232135 0.227964 0.230572 0.234796 0.230815 0.230796 0.154597 0.235649 0.223517 0.224370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.177440 -0.161324 0.125725 0.394299 0.293933 -0.337590 -0.025319 0.447309 -0.178600 -0.177976 -0.135629 0.066487 -0.133877 0.00000 -1.14508268e+00 -5.84889037e-01 -1.57614169e-01 1.71991967e+02 9.84557451e+00 1.36387050e+02 -8.70325582e+00 9.44552086e+00 8.56579372e+01 -24.9623 -5.4049 0.0008 0.0008 0.0009 7.0433 16.6965 35.6151 40.2371 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 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 -24.5124 35.5006 40.1830 76.7607 88.0702 108.9154 148.3746 205.6055 234.8030 236.5315 268.1282 299.2382 320.7587 348.9352 363.2655 431.3851 454.6102 464.4121 518.2201 568.4185 617.0834 711.2888 734.0593 751.0186 821.2172 847.8463 890.6906 903.7527 904.2426 926.7180 952.2011 956.9556 994.5658 1007.6590 1040.1591 1047.6443 1066.0205 1090.3210 1128.3772 1141.4377 1167.9656 1206.4053 1224.0720 1253.3048 1258.0582 1293.4533 1318.6750 1321.0990 1368.6890 1383.3755 1391.9990 1398.5308 1402.9009 1410.5087 1463.1944 1472.0974 1473.2797 1473.5510 1476.8379 1479.9130 1484.5837 1500.0817 1584.0274 1623.9796 1643.9513 2833.2203 2973.3875 2973.7017 2976.6403 2983.8440 3030.5903 3044.5802 3048.6827 3054.1899 3073.9376 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