Gaussian 09 GINC-KIMIK2020 CBGUSER 000033606 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14348.inp" -scrdir="/scratch/" chk=000033606.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033606 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 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 15.9949146 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 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 (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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 9 22 9 4 5 6 7 5 8 13 9 14 15 16 17 18 19 20 10 21 11 12 23 24 25 26 27 28 1.3546 0.9809 1.2218 1.4905 1.5007 1.4918 1.4925 1.4911 1.4753 1.0855 1.4742 1.0864 1.0934 1.097 1.0964 1.0953 1.0958 1.0952 1.3469 1.0875 1.5034 1.5024 1.0949 1.0949 1.095 1.095 1.0949 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 15 15 16 3 3 3 18 18 19 4 4 10 1 1 2 8 8 11 10 10 10 23 23 24 10 10 10 26 26 27 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 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 12 12 12 22 6 7 6 7 7 8 13 8 13 13 9 14 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 2 5 5 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 111.9386 116.7775 120.3718 119.0912 117.3033 113.5006 119.7936 118.1597 117.9377 116.3545 113.9408 120.4211 117.3614 118.2056 116.3395 114.1586 116.4916 109.6441 110.1152 105.9599 107.3559 106.7873 110.6131 112.117 110.6456 107.4082 108.2201 107.6775 127.7138 116.5473 115.6933 124.9994 112.3871 122.6135 121.1598 123.7923 115.0479 110.2412 110.2152 112.4479 108.5162 107.6699 107.6192 110.1317 110.1743 112.8862 108.4668 107.5066 107.5277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 13 13 3 3 5 5 13 13 3 3 4 4 14 14 4 4 21 21 8 8 8 12 12 12 8 8 8 11 11 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 5 8 13 8 13 9 14 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 14 9 14 10 21 10 21 10 21 1 2 1 2 1 2 11 12 11 12 23 24 25 23 24 25 26 27 28 26 27 28 -0.1511 179.9344 2.4469 -144.3634 146.8807 0.0704 1.1604 148.1169 -142.0419 4.9147 -28.0719 92.2006 -150.585 40.5824 160.855 -81.9306 -174.8963 -54.6237 62.5907 -86.4336 33.4271 153.6523 -155.7256 -35.865 84.3602 59.0783 178.939 -60.8359 -0.4062 -142.01 140.4286 -1.1752 -86.4034 96.1773 -156.5341 26.0465 61.7229 -115.6965 -154.4077 25.6754 -84.7583 95.3248 57.649 -122.2679 -179.9973 0.0076 -2.5592 177.4457 119.92 -120.3129 -0.2376 -60.0845 59.6826 179.7579 119.929 -120.4603 -0.2372 -60.0664 59.5443 179.7674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 5460 NPrTT= 27328 LenC2= 5231 LenP2D= 18084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.74D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00316 0.00414 0.00722 0.00816 0.00872 0.01320 0.01809 0.02112 0.02197 0.02320 0.02526 0.02836 0.03069 0.04336 0.04468 0.04763 0.05767 0.05813 0.05946 0.06005 0.06896 0.07046 0.07237 0.07330 0.08686 0.09488 0.11696 0.15134 0.15839 0.15961 0.15998 0.16001 0.16004 0.16018 0.16032 0.16068 0.16114 0.16153 0.16240 0.16275 0.16566 0.17278 0.18479 0.20269 0.21543 0.23298 0.24889 0.25350 0.26111 0.28022 0.28805 0.31139 0.31640 0.32268 0.32713 0.33466 0.33779 0.34124 0.34157 0.34199 0.34210 0.34225 0.34239 0.34240 0.34253 0.34283 0.34384 0.34702 0.34997 0.35247 0.35549 0.35721 0.37703 0.49888 0.51322 0.56953 0.87067 RFO step: Lambda=-2.21884427D-08. 1 2 3 0.00140234 0.00000107 0.00000000 0.00000060 0.00000011 0.00000011 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 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66675 1.88221 2.37795 2.90447 2.94927 2.88451 2.89095 2.99178 2.80746 2.07177 2.78954 2.06607 2.08019 2.09020 2.09053 2.09096 2.08898 2.09047 2.58352 2.07342 2.87253 2.87048 2.09521 2.09522 2.08522 2.09455 2.09433 2.08236 1.88803 2.10108 2.03734 2.10076 1.99996 1.98425 2.15405 1.99129 2.12271 1.94049 2.00869 2.14270 2.02549 2.10942 2.01726 1.96939 1.96672 1.91476 1.92242 1.89410 1.87949 1.88416 1.92373 1.95272 1.93446 1.88260 1.88410 1.88394 2.20232 2.02213 2.05869 2.10410 1.92878 2.25029 2.09985 2.18610 1.99724 1.93646 1.94034 1.95163 1.85914 1.88534 1.88735 1.92823 1.92808 1.98278 1.85796 1.87943 1.88225 -0.00528 3.13103 0.00404 -2.58570 2.53058 -0.05916 -0.02913 2.51797 -2.49488 0.05222 -0.73769 1.37469 -2.83682 0.53026 2.64263 -1.56887 3.00162 -1.16919 0.90249 -1.53958 0.55511 2.65885 -2.74458 -0.64988 1.45385 1.02734 3.12204 -1.05742 0.01936 -2.45791 2.47317 -0.00410 -2.50031 0.65174 2.51375 -0.61739 0.08450 -3.04664 2.55205 -0.59539 -2.50581 0.62994 -0.01197 3.12377 3.14111 0.00027 -0.01113 3.13122 2.11222 -2.10537 0.00606 -1.03004 1.03555 -3.13621 2.10822 -2.12376 -0.00600 -1.03266 1.01854 3.13631 -0.00003 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 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 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00006 -0.00004 0.00011 0.00000 -0.00001 -0.00016 0.00008 0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00003 -0.00007 -0.00011 0.00017 -0.00009 -0.00002 0.00006 0.00016 -0.00007 0.00011 -0.00003 -0.00008 0.00006 -0.00003 -0.00008 0.00008 -0.00005 0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00002 -0.00011 0.00008 0.00003 -0.00004 0.00005 0.00000 0.00002 -0.00007 0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00006 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00004 0.00001 -0.00007 -0.00007 -0.00026 0.00012 -0.00001 0.00037 -0.00011 -0.00005 -0.00017 -0.00011 -0.00046 -0.00041 -0.00042 -0.00060 -0.00056 -0.00056 -0.00064 -0.00060 -0.00060 -0.00011 -0.00014 -0.00010 0.00003 0.00000 0.00004 0.00006 0.00004 0.00007 -0.00026 -0.00017 -0.00008 0.00002 0.00184 0.00154 0.00174 0.00145 0.00147 0.00117 0.00025 0.00025 0.00025 0.00025 0.00019 0.00019 -0.00017 -0.00023 0.00013 0.00007 -0.00154 -0.00152 -0.00146 -0.00148 -0.00146 -0.00140 0.00039 0.00035 0.00033 0.00033 0.00029 0.00027 -0.00004 0.00000 0.00001 0.00005 0.00005 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00012 -0.00004 -0.00001 0.00003 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 0.00008 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00008 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00006 0.00000 0.00005 0.00003 0.00017 0.00007 0.00008 -0.00003 0.00014 0.00004 0.00004 -0.00006 -0.00080 -0.00088 -0.00087 -0.00078 -0.00085 -0.00085 -0.00069 -0.00076 -0.00076 -0.00016 -0.00016 -0.00016 -0.00010 -0.00009 -0.00010 -0.00024 -0.00024 -0.00024 0.00011 0.00003 -0.00004 -0.00012 0.00023 0.00050 0.00021 0.00049 0.00036 0.00064 -0.00011 -0.00013 -0.00007 -0.00009 0.00000 -0.00003 0.00062 0.00020 0.00034 -0.00008 -0.00090 -0.00090 -0.00090 -0.00052 -0.00052 -0.00052 0.00004 0.00010 0.00013 -0.00036 -0.00030 -0.00027 0.00001 0.00000 0.00007 0.00001 0.00017 -0.00003 0.00000 -0.00018 0.00005 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00010 0.00004 -0.00014 0.00017 -0.00006 0.00005 0.00002 0.00014 -0.00011 0.00008 -0.00006 -0.00001 0.00004 -0.00004 -0.00007 0.00007 -0.00002 -0.00002 0.00006 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00008 0.00000 0.00008 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00007 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00004 -0.00009 0.00018 0.00007 0.00034 0.00003 0.00000 -0.00013 -0.00016 -0.00126 -0.00129 -0.00129 -0.00138 -0.00141 -0.00140 -0.00133 -0.00136 -0.00136 -0.00028 -0.00030 -0.00026 -0.00007 -0.00009 -0.00006 -0.00018 -0.00020 -0.00017 -0.00015 -0.00013 -0.00013 -0.00010 0.00207 0.00204 0.00196 0.00193 0.00184 0.00181 0.00014 0.00011 0.00019 0.00016 0.00019 0.00016 0.00045 -0.00004 0.00047 -0.00001 -0.00244 -0.00242 -0.00236 -0.00200 -0.00198 -0.00192 0.00044 0.00045 0.00046 -0.00002 -0.00001 0.00000 2.66675 1.88222 2.37802 2.90448 2.94944 2.88449 2.89095 2.99160 2.80751 2.07177 2.78950 2.06607 2.08020 2.09021 2.09053 2.09097 2.08898 2.09047 2.58354 2.07342 2.87253 2.87048 2.09524 2.09519 2.08523 2.09454 2.09436 2.08235 1.88798 2.10107 2.03724 2.10080 1.99981 1.98441 2.15399 1.99134 2.12274 1.94062 2.00858 2.14279 2.02543 2.10941 2.01730 1.96936 1.96666 1.91483 1.92240 1.89407 1.87955 1.88414 1.92375 1.95271 1.93448 1.88258 1.88408 1.88396 2.20224 2.02213 2.05877 2.10405 1.92883 2.25029 2.09984 2.18611 1.99724 1.93648 1.94035 1.95163 1.85915 1.88527 1.88740 1.92823 1.92807 1.98278 1.85798 1.87941 1.88227 -0.00529 3.13099 0.00394 -2.58552 2.53064 -0.05882 -0.02910 2.51796 -2.49501 0.05205 -0.73895 1.37340 -2.83810 0.52887 2.64123 -1.57028 3.00028 -1.17055 0.90113 -1.53986 0.55482 2.65858 -2.74465 -0.64997 1.45379 1.02716 3.12183 -1.05758 0.01920 -2.45804 2.47304 -0.00420 -2.49824 0.65378 2.51571 -0.61546 0.08634 -3.04483 2.55220 -0.59527 -2.50562 0.63009 -0.01178 3.12393 3.14156 0.00023 -0.01066 3.13120 2.10978 -2.10779 0.00370 -1.03205 1.03356 -3.13813 2.10865 -2.12331 -0.00554 -1.03269 1.01854 3.13631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.005238 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.184866e-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 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 9 22 9 4 5 6 7 5 8 13 9 14 15 16 17 18 19 20 10 21 11 12 23 24 25 26 27 28 1.4112 0.996 1.2584 1.537 1.5607 1.5264 1.5298 1.5832 1.4856 1.0963 1.4762 1.0933 1.1008 1.1061 1.1063 1.1065 1.1054 1.1062 1.3671 1.0972 1.5201 1.519 1.1087 1.1087 1.1035 1.1084 1.1083 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 15 15 16 3 3 3 18 18 19 4 4 10 1 1 2 8 8 11 10 10 10 23 23 24 10 10 10 26 26 27 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 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 12 12 12 22 6 7 6 7 7 8 13 8 13 13 9 14 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 2 5 5 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 108.1761 120.3833 116.731 120.3647 114.589 113.689 123.4182 114.0924 121.6226 111.1816 115.0894 122.7678 116.0518 120.8609 115.5805 112.8379 112.685 109.7079 110.1463 108.5238 107.6866 107.9547 110.2216 111.8827 110.8366 107.865 107.9512 107.9417 126.1835 115.8597 117.9542 120.556 110.511 128.9322 120.3123 125.2545 114.4332 110.9513 111.1734 111.8203 106.5209 108.0222 108.1374 110.4796 110.471 113.6048 106.4533 107.6834 107.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 13 13 3 3 5 5 13 13 3 3 4 4 14 14 4 4 21 21 8 8 8 12 12 12 8 8 8 11 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 2 5 8 13 8 13 9 14 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 14 9 14 10 21 10 21 10 21 1 2 1 2 1 2 11 12 11 12 23 24 25 23 24 25 26 27 28 26 27 -0.3024 179.3949 0.2313 -148.1497 144.9913 -3.3897 -1.6692 144.2688 -142.9462 2.9917 -42.2665 78.7639 -162.5377 30.3815 151.4118 -89.8898 171.98 -66.9896 51.7088 -88.2115 31.8057 152.3406 -157.2527 -37.2355 83.2994 58.8624 178.8796 -60.5855 1.1091 -140.8277 141.7021 -0.2347 -143.257 37.3417 144.0275 -35.3738 4.8416 -174.5598 146.222 -34.1131 -143.5722 36.0927 -0.686 178.9789 179.9722 0.0153 -0.6377 179.4054 121.0215 -120.629 0.3472 -59.0172 59.3324 -179.6914 120.7918 -121.6826 -0.3437 -59.1673 58.3583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286128 0.000000 3.705321 2.949555 0.000000 3.202659 3.329827 1.490517 0.000000 2.351451 2.367988 1.500664 1.491105 0.000000 4.242152 2.741169 1.491818 2.539827 2.579622 0.000000 4.899054 4.179293 1.492505 2.588198 2.556230 2.495757 0.000000 3.311542 3.469163 2.565847 1.475344 2.541925 2.896680 3.863767 0.000000 1.354639 1.221779 2.581755 2.544479 1.474160 2.972721 3.824705 2.879079 0.000000 4.597150 4.569751 3.446169 2.534107 3.799020 3.470375 4.568265 1.346851 4.160254 0.000000 5.227360 5.248752 4.783224 3.896733 4.986740 4.543261 6.002632 2.483892 4.990282 1.503416 0.000000 5.807387 5.608388 3.747072 3.086056 4.506892 3.821744 4.445418 2.514414 5.213476 1.502439 2.535787 0.000000 3.853159 4.333126 2.219687 1.085481 2.199706 3.452021 2.777170 2.157459 3.421872 2.936664 4.343250 3.157079 0.000000 2.674065 3.126267 2.220586 2.200295 1.086441 3.491987 2.710551 3.427245 2.159732 4.673822 5.905631 5.264636 2.455100 0.000000 3.911088 2.387879 2.208201 2.731013 2.840353 1.093372 3.482541 2.535934 2.768691 3.055821 3.845093 3.752046 3.762377 3.890338 0.000000 5.243041 3.811528 2.128197 3.058642 3.472184 1.096990 2.708159 3.302595 4.022949 3.475646 4.544155 3.426566 3.789537 4.326919 1.748842 0.000000 4.566444 2.683624 2.133667 3.416251 3.025336 1.096370 2.776202 3.892406 3.217428 4.542520 5.534890 4.898711 4.311589 3.790148 1.764277 1.760723 0.000000 5.778231 4.963024 2.139660 3.076769 3.450797 2.756224 1.095255 4.153639 4.689604 4.545959 5.978816 4.080841 3.150070 3.717850 3.757726 2.510626 3.146445 0.000000 4.982623 4.730440 2.158671 2.752062 2.709337 3.453856 1.095798 4.183589 4.128824 4.959900 6.438090 4.819203 2.559820 2.466466 4.340750 3.720513 3.780606 1.765925 0.000000 5.230638 4.209612 2.140040 3.463394 3.024818 2.770179 1.095220 4.693404 4.069388 5.461919 6.832456 5.411934 3.777968 3.077314 3.809331 3.066090 2.600546 1.774601 1.768940 0.000000 2.636313 3.100585 3.192359 2.189401 2.730297 3.401616 4.603962 1.087506 2.517156 2.065608 2.614765 3.465228 2.921753 3.604119 2.792719 4.005597 4.245850 5.046723 4.904866 5.308411 0.000000 0.980905 2.423599 4.477496 4.060256 3.221230 4.776111 5.723942 3.947355 1.946821 5.141849 5.544430 6.455897 4.777867 3.588841 4.288920 5.795599 5.000477 6.592837 5.888665 5.971515 3.100277 0.000000 5.930428 6.221907 5.574624 4.529285 5.732793 5.495851 6.696300 3.196356 5.838560 2.144321 1.094914 2.802725 4.752157 6.557961 4.879967 5.434946 6.526077 6.614323 7.014183 7.605843 3.359878 6.275781 0.000000 5.934879 5.568217 5.147822 4.530747 5.570346 4.606905 6.323832 3.198280 5.528394 2.144012 1.094937 2.799307 5.069178 6.560125 3.866955 4.436935 5.531204 6.184208 6.902667 7.078655 3.386509 6.187815 1.777406 0.000000 4.685532 4.862578 5.007467 4.095809 4.932353 4.755848 6.364543 2.622210 4.636156 2.171767 1.095023 3.489058 4.660078 5.852567 3.906113 4.978167 5.653154 6.510267 6.787559 7.118327 2.281465 4.844260 1.767980 1.767427 0.000000 6.463668 5.913681 4.162512 3.827653 5.125825 3.865518 4.810279 3.219717 5.732163 2.142133 2.800701 1.094975 4.060261 5.965384 3.765494 3.232108 4.865867 4.299476 5.364577 5.663979 4.096854 7.037495 3.170483 2.618958 3.801984 0.000000 6.468003 6.540143 4.686898 3.833217 5.310294 4.896010 5.297042 3.223022 6.039947 2.142626 2.797391 1.094917 3.664233 5.972128 4.804226 4.508225 5.977935 4.902826 5.514750 6.317318 4.080372 7.123009 2.619116 3.159605 3.801863 1.776888 0.000000 5.742711 5.516739 3.171686 2.676122 4.078315 3.521769 3.578077 2.679328 5.048291 2.175478 3.491817 1.094026 2.560906 4.702262 3.760379 3.106363 4.554022 3.137581 3.875390 4.590302 3.753291 6.500166 3.805403 3.804735 4.332071 1.765383 1.765575 0.000000 1.1540592 0.7198369 0.5444877 -9.90336 -9.89987 -9.88153 -9.88127 -9.88065 -9.88064 -9.86274 -1.03328 -0.94817 -0.82655 -0.73253 -0.67494 -0.63824 -0.62436 -0.61887 -0.60813 -0.53281 -0.49662 -0.47535 -0.43871 -0.43436 -0.40867 -0.40170 -0.39194 -0.38742 -0.38324 -0.37131 -0.36132 -0.34187 -0.33748 -0.33213 -0.32259 -0.31728 -0.31414 -0.30347 -0.28822 -0.27886 -0.25188 -0.24769 -0.22111 -0.19480 -0.04133 -0.00283 0.03891 0.08140 0.09456 0.10060 0.11206 0.11892 0.12221 0.13187 0.13958 0.14368 0.14518 0.16033 0.16901 0.17515 0.18032 0.18797 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81045 -18.75500 -10.02970 -9.90941 -9.90558 -9.90336 -9.89987 -9.88153 -9.88127 -9.88065 -9.88064 -9.86274 -1.03328 -0.94817 -0.82655 -0.73253 -0.67494 -0.63824 -0.62436 -0.61887 -0.60813 -0.53281 -0.49662 -0.47535 -0.43871 -0.43436 -0.40867 -0.40170 -0.39194 -0.38742 -0.38324 -0.37131 -0.36132 -0.34187 -0.33748 -0.33213 -0.32259 -0.31728 -0.31414 -0.30347 -0.28822 -0.27886 -0.25188 -0.24769 -0.22111 -0.19480 -0.04133 -0.00283 0.03891 0.08140 0.09456 0.10060 0.11206 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13230 0.85940 0.95228 0.87236 1.25287 1.01357 1.20957 0.48873 0.19620 0.41391 1.13247 0.85920 0.97429 0.84047 1.02722 1.30552 1.07086 0.35982 0.43723 0.19541 1.17419 0.81409 0.74073 0.37924 0.89519 0.86564 0.88543 0.07428 -0.07452 -0.10413 1.17414 0.81411 0.73516 0.54133 0.84715 0.91836 0.93401 0.03752 0.12170 0.18932 1.17406 0.81416 0.73104 0.53122 0.88792 0.89499 0.94440 0.10695 0.07989 0.17636 1.17419 0.81421 0.72686 0.70611 0.92685 0.94298 0.87031 0.20976 0.23031 0.14016 1.17420 0.81426 0.72812 0.69779 0.92777 0.88753 0.92355 0.23638 0.14849 0.22348 1.17435 0.81393 0.75031 0.50501 0.91592 0.90466 0.80758 0.01507 0.18332 0.24438 1.17455 0.81381 0.80989 0.21857 0.74579 0.86697 0.86516 0.19121 0.12323 0.09497 1.17443 0.81404 0.75518 0.36713 0.91914 0.87184 0.77296 -0.04892 -0.18123 0.16050 1.17418 0.81428 0.72716 0.71405 0.92285 0.90120 0.91982 0.22760 0.18365 0.21227 1.17417 0.81427 0.72524 0.72232 0.92494 0.89876 0.92533 0.23733 0.17535 0.21820 0.51946 0.20746 0.51524 0.20622 0.51304 0.23570 0.51535 0.29151 0.51273 0.26485 0.51421 0.26892 0.51600 0.27187 0.51347 0.26228 0.52265 0.25245 0.47941 0.14488 0.51269 0.26895 0.51273 0.26681 0.51508 0.25319 0.51236 0.26451 0.51256 0.26556 0.51624 0.23405 1.0459 -0.0728 1.1424 1.5506 -70.5220 -65.6809 -77.9668 -1.4486 -4.1215 -1.2373 0.8679 5.7090 -6.5769 -1.4486 -4.1215 -1.2373 -11.8390 42.5552 8.5394 -23.3477 10.0627 9.2053 2.3095 -7.1665 -0.2996 -1.4261 -1628.0735 -882.9378 -373.1475 -36.2625 -1.2004 -90.9645 5.6940 -0.9747 -3.0751 -403.0717 -351.3196 -239.2948 9.9702 3.3365 9.0548 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319577 0.000000 3.778716 3.199283 0.000000 3.772002 3.183634 1.536981 0.000000 2.372824 2.469225 1.560686 1.583182 0.000000 4.385769 3.111905 1.526418 2.658095 2.678464 0.000000 4.718803 4.624275 1.529825 2.611115 2.600592 2.558654 0.000000 4.354415 3.105187 2.661690 1.485642 2.679562 3.128174 3.929595 0.000000 1.411183 1.258358 2.666199 2.661410 1.476161 3.132383 3.899898 3.119438 0.000000 5.480221 4.310895 3.871309 2.544486 3.898092 4.360640 4.935040 1.367142 4.360644 0.000000 6.383012 4.885969 5.111514 3.921183 5.125279 5.270334 6.294577 2.505486 5.262482 1.520076 0.000000 6.290432 5.544899 4.516242 3.121275 4.561021 5.312939 5.200614 2.563935 5.326856 1.518990 2.555014 0.000000 4.364957 4.180808 2.222602 1.096334 2.227715 3.545846 2.698397 2.188692 3.488907 2.761279 4.270785 2.755688 0.000000 2.415516 3.344942 2.264921 2.279597 1.093318 3.565046 2.709148 3.541171 2.151092 4.604336 5.924923 4.988785 2.451657 0.000000 4.106986 2.347347 2.199482 2.870579 2.827034 1.100789 3.520535 2.897022 2.778411 4.149092 4.819180 5.343370 3.917935 3.858407 0.000000 5.435483 4.025179 2.166121 3.077251 3.547864 1.106084 2.868257 3.342077 4.135115 4.350153 5.174504 5.221605 3.825179 4.405587 1.791310 0.000000 4.560882 3.552665 2.171852 3.559775 3.187000 1.106260 2.756613 4.186927 3.515174 5.451008 6.355975 6.369268 4.376425 3.900007 1.781989 1.789309 0.000000 5.737552 5.354999 2.175976 3.106812 3.517399 2.812363 1.106486 4.213923 4.792076 5.050060 6.353379 5.216146 3.107238 3.741083 3.854873 2.678278 3.069923 0.000000 4.774376 5.081072 2.196124 2.734378 2.731808 3.521620 1.105441 4.176480 4.164158 5.030895 6.495705 5.024789 2.413804 2.454660 4.372985 3.859528 3.791212 1.787953 0.000000 4.784357 4.882043 2.183588 3.507674 3.059322 2.835054 1.106231 4.807872 4.142978 5.918668 7.229738 6.275071 3.704278 3.048378 3.808451 3.279591 2.580940 1.789573 1.788618 0.000000 4.181345 2.424341 2.916606 2.198398 2.903403 2.901493 4.373251 1.097206 2.862208 2.116429 2.670833 3.534133 3.132563 3.919165 2.303219 3.212202 3.905610 4.699617 4.809865 5.087563 0.000000 0.996024 2.365600 4.548951 4.532820 3.230674 4.919645 5.592898 4.879843 1.964792 5.972839 6.683503 6.910850 5.212701 3.401138 4.454622 5.975152 5.051800 6.581428 5.729294 5.614749 4.520345 0.000000 6.682281 5.398076 5.902031 4.577336 5.679324 6.197682 7.077118 3.243264 5.726284 2.178352 1.108738 2.826053 4.807845 6.375335 5.710339 6.197207 7.270451 7.216857 7.155074 8.021296 3.448747 6.927231 0.000000 7.370981 5.792478 5.666232 4.578341 5.921809 5.721731 6.725200 3.243496 6.184467 2.181151 1.108741 2.831877 4.841297 6.727671 5.362234 5.413535 6.812523 6.604401 6.965284 7.693757 3.451990 7.704720 1.777005 0.000000 6.125121 4.349209 5.097246 4.109640 5.095205 4.990950 6.430064 2.624879 4.968468 2.185211 1.103450 3.513025 4.704607 6.009230 4.344921 4.959573 6.020618 6.545704 6.774366 7.259280 2.315299 6.293880 1.789952 1.791261 0.000000 7.284456 6.372561 5.109962 3.883151 5.418034 5.756299 5.669751 3.283182 6.236784 2.171169 2.819464 1.108388 3.517353 5.884973 5.848061 5.453607 6.819727 5.470956 5.560128 6.765859 4.172461 7.906197 3.181624 2.644034 3.831570 0.000000 6.594272 6.019621 5.379143 3.891826 5.161539 6.235036 6.094244 3.287686 5.789309 2.170973 2.813122 1.108274 3.484914 5.490577 6.172105 6.236746 7.283066 6.206947 5.809532 7.146972 4.171216 7.156425 2.630650 3.177838 3.824453 1.775568 0.000000 5.990305 5.567847 4.059729 2.734511 4.113145 5.100316 4.489807 2.751438 5.117277 2.205016 3.525980 1.101939 2.028745 4.353611 5.321201 5.072969 6.077283 4.542872 4.147985 5.570634 3.837773 6.729881 3.843456 3.851329 4.372289 1.784600 1.786345 0.000000 1.0990744 0.5921677 0.4855343 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= 151 151 151 151 151 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 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= 5460 NPrTT= 27328 LenC2= 5172 LenP2D= 17631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.91D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -539.979919165460 -540.006361985125 -0.026442819665 -540.217354994589 -0.210993009463 -539.354726483429 0.862628511160 -540.254846195157 -0.900119711728 -540.345177875948 -0.090331680791 -540.345921718750 -0.000743842802 -540.346060531126 -0.000138812376 -540.346087278535 -0.000026747409 -540.346089788780 -0.000002510245 -540.346394475171 -0.000304686391 -540.346394736390 -0.000000261218 -540.346394664821 0.000000071568 -540.346394794022 -0.000000129201 -540.346394802913 -0.000000008891 -540.346394803315 -0.000000000402 -540.346394803423 -0.000000000108 -540.346394803442 -0.000000000020 -540.346394803 18 5.386411343527e+02 -2.742898012698e+03 9.225339846705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11476248e-01 -2.86382781e-02 4.49466278e-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 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 0.000164963 0.018851320 0.025388568 -0.015908736 0.019272428 -0.047795103 -0.006401777 -0.010033740 -0.017092706 0.037303876 0.006628182 0.023299767 -0.027679273 0.007387144 0.013327471 0.002785681 -0.007812081 -0.023919307 -0.001271933 -0.010141146 0.006169010 0.002019864 0.012007526 0.003063506 0.003682295 -0.030368063 0.016711221 0.005964772 -0.003042687 0.000073610 -0.002551404 0.001928260 0.001152490 -0.004354676 -0.002757286 0.001451637 0.000765919 -0.005422762 0.007694327 -0.003960454 0.000147792 0.005048830 -0.001004178 0.003254963 0.002716925 0.006099970 -0.006435635 -0.000574941 -0.004296958 0.000051946 -0.004293232 0.004763102 -0.005652987 -0.001920384 -0.001496856 -0.000877256 0.006948019 -0.005354767 -0.003136540 -0.003526219 -0.004657836 0.007856250 -0.001294689 -0.004436746 0.009708025 -0.007047787 0.008565505 0.001731588 0.002506755 0.005762710 -0.000987217 -0.006728002 -0.003885516 0.004560563 -0.000134788 0.005598298 -0.002927844 -0.006146697 0.008302327 -0.000084434 0.002992421 -0.004518172 -0.003706308 0.001929297 0.047795103 0.011247524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.373983875996 -540.374000012691 -0.000016136695 -540.373999971645 0.000000041046 -540.374000036684 -0.000000065039 -540.374000047024 -0.000000010340 -540.374000048626 -0.000000001602 -540.374000048663 -0.000000000037 -540.374000048655 0.000000000008 -540.374000049 8 5.376313747235e+02 -2.683090209839e+03 8.932409985534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O 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 -18.800932 -18.756464 -10.030576 -9.932455 -9.921633 -9.920567 -9.906185 -9.893532 -9.888291 -9.887295 -9.883167 -9.881285 -1.005161 -0.924246 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1.032028 1.056182 1.083183 1.089183 1.098776 1.105342 1.128641 1.157382 1.169092 1.174503 1.194927 1.223674 1.273917 1.302270 1.327282 1.375259 1.421348 1.567946 1.770122 22.337099 22.456475 22.516603 22.608422 22.629304 22.644974 22.652200 22.658298 22.666712 22.780686 41.455260 41.569584 29.116228 29.117085 15.957758 15.959300 15.955510 15.956526 15.957575 15.956591 15.956158 15.954813 15.956352 15.956218 2.499865 2.845233 1.451861 1.456300 1.452671 1.573101 1.338723 1.357187 1.572427 1.639487 1.604672 1.173272 1.462324 1.205894 1.906952 1.296470 1.195337 1.082174 1.221444 1.223080 1.220812 1.297549 1.212530 1.003725 1.776654 1.231937 1.286535 1.250982 1.382331 1.299059 2.316746 1.476355 2.422242 1.279639 2.177232 1.569104 1.580790 1.179202 1.029716 1.140808 1.291506 1.242228 1.099301 1.393148 1.462343 1.091845 1.093209 1.213651 1.389919 1.123953 1.238233 1.081311 1.245729 1.244591 1.428372 1.081828 1.065447 1.223599 1.325667 1.475831 1.241207 1.521992 1.388261 1.453105 1.480807 1.593975 1.671420 1.353229 1.508202 1.288467 1.084456 1.702116 1.643948 2.444480 2.183562 2.260236 2.143176 2.075291 2.258508 1.709563 1.991303 2.688599 1.769016 1.883901 2.187558 2.665929 1.834089 2.266928 1.910800 2.192009 2.231654 1.892346 2.241866 2.456776 2.197332 2.385992 2.176082 2.810854 2.639517 2.674580 3.116435 3.040466 2.929135 2.955827 3.145827 2.996474 2.763567 2.918368 3.004108 2.621159 2.774862 2.635676 2.607794 2.686548 2.731362 2.603953 2.758681 2.819000 2.659195 2.749551 2.700071 2.767338 2.656926 2.632791 2.846835 2.885320 4.774998 5.275021 57.417358 57.404235 57.415686 57.388753 57.402584 57.387057 57.393745 57.391185 57.376830 57.399120 105.855601 105.839637 5.376313747235D+02 PT3427.100S Tue May 2 15:06:44 2017 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 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 -0.391176 -0.202477 0.349856 -0.312790 -0.340993 -0.741742 -0.761554 -0.314522 0.095856 0.394929 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0.63104 0.63776 0.64708 0.68378 0.72707 0.75009 0.76285 0.81206 0.83043 0.86508 0.87005 0.88387 0.91233 0.95211 0.96932 0.98284 0.99105 1.01427 1.03203 1.05618 1.08318 1.08918 1.09878 1.10534 1.12864 1.15738 1.16909 1.17450 1.19493 1.22367 1.27392 1.30227 1.32728 1.37526 1.42135 1.56795 1.77012 22.33710 22.45647 22.51660 22.60842 22.62930 22.64497 22.65220 22.65830 22.66671 22.78069 41.45526 41.56958 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80093 -18.75646 -10.03058 -9.93245 -9.92163 -9.92057 -9.90618 -9.89353 -9.88829 -9.88729 -9.88317 -9.88129 -1.00516 -0.92425 -0.80457 -0.72661 -0.67041 -0.63918 -0.62447 -0.62019 -0.59871 -0.51693 -0.48897 -0.47364 -0.43795 -0.42222 -0.40701 -0.39765 -0.39120 -0.38054 -0.37710 -0.36591 -0.36023 -0.34020 -0.33880 -0.33540 -0.32852 -0.32428 -0.31632 -0.30856 -0.28636 -0.27856 -0.26464 -0.24738 -0.22423 -0.19038 -0.05046 -0.00601 0.04725 0.07960 0.08991 0.09951 0.10769 0.11139 0.11536 0.12543 0.12939 0.13407 0.13858 0.14925 0.15684 0.16641 0.17700 0.18287 0.18826 0.18894 0.19241 0.20197 0.20916 0.21377 0.22649 0.23341 0.24050 0.24429 0.25989 0.26687 0.27824 0.28546 0.29904 0.30229 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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 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 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 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0.13222 0.08307 1.17447 0.81404 0.75397 0.39653 0.91190 0.81541 0.81353 -0.05202 0.02145 0.01043 1.17423 0.81430 0.72514 0.72838 0.91398 0.89760 0.90859 0.22812 0.18994 0.21175 1.17421 0.81430 0.72379 0.72766 0.91515 0.90924 0.90119 0.23151 0.20377 0.19220 0.51769 0.25108 0.51180 0.22424 0.50692 0.23107 0.50844 0.27832 0.50938 0.28092 0.50864 0.26959 0.51209 0.27515 0.50924 0.26882 0.51172 0.24424 0.47424 0.15247 0.50748 0.27651 0.50765 0.27808 0.51131 0.25224 0.50712 0.27143 0.50724 0.27047 0.51470 0.26076 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 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 -0.432559 -0.273981 0.313420 -0.285915 -0.335926 -0.743194 -0.731664 -0.250130 0.195770 0.340270 -0.792021 -0.793015 0.231231 0.263959 0.262013 0.213245 0.209697 0.221760 0.212761 0.221940 0.244043 0.373286 0.216016 0.214265 0.236445 0.221451 0.222297 0.224537 0.00000 2.48864564e-01 -5.96105049e-01 3.19994748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6326 -1.5151 0.8133 1.8323 -68.1975 -70.1701 -75.3013 -0.5107 0.5776 1.5222 3.0255 1.0529 -4.0783 -0.5107 0.5776 1.5222 -21.6847 18.3992 -1.1140 -24.9270 17.3338 -0.0707 -3.5199 -2.5403 10.6005 -6.7313 -1924.6669 -899.8060 -477.8460 -102.8554 12.5694 -112.3316 16.6995 7.7100 -28.5977 -429.1684 -427.4056 -230.6847 15.6047 -25.9347 -8.9461 0 -540.374 8.134E-9 1.485E-5 2.2493764,0.7827764,-3.0321528,-0.3796819,0.4294245,1.1316975 C01 [X(C10H16O2)] 0.2488646 -0.596105 0.3199947 @ 0.000012299 -0.000001055 -0.000025436 0.000010867 0.000018664 -0.000045826 -0.000007641 0.000014914 -0.000061753 0.000003860 -0.000010135 0.000009651 -0.000003460 0.000032607 0.000000475 0.000001183 -0.000017696 0.000019445 -0.000006622 0.000000405 0.000034288 -0.000002965 0.000009240 0.000006138 -0.000021508 -0.000038412 0.000061459 0.000007352 -0.000021641 -0.000004876 0.000001034 -0.000003457 0.000001147 0.000001004 0.000000894 0.000003713 0.000003679 0.000008009 0.000001057 0.000001738 -0.000001483 -0.000001306 -0.000003419 -0.000002551 -0.000002348 0.000007215 0.000006086 0.000001538 0.000007127 -0.000017397 -0.000002784 0.000000099 -0.000004338 0.000006476 0.000004609 0.000004191 0.000002496 0.000002774 -0.000000152 0.000005356 -0.000008941 -0.000000228 0.000006536 -0.000000598 0.000000001 -0.000011635 -0.000004481 0.000010361 -0.000005037 0.000001555 0.000001061 0.000006420 0.000000741 -0.000004096 -0.000007171 -0.000004890 -0.000000774 0.000000903 -0.000005256 0.000011276 0.000000801 0.000002645 0.000005707 0.000000270 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000033606 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15471.inp" -scrdir="/scratch/" chk=000033606-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 000033606 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 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 15.9949146 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 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 (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| 0.000228 0.000064 0.102276 0.025747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.064961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.8438746443 152 352 152 46 46 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319577 0.000000 3.778716 3.199283 0.000000 3.772002 3.183634 1.536981 0.000000 2.372824 2.469224 1.560687 1.583182 0.000000 4.385770 3.111905 1.526418 2.658095 2.678464 0.000000 4.718803 4.624275 1.529824 2.611115 2.600592 2.558654 0.000000 4.354415 3.105186 2.661690 1.485643 2.679561 3.128174 3.929594 0.000000 1.411183 1.258358 2.666199 2.661410 1.476160 3.132384 3.899897 3.119437 0.000000 5.480221 4.310894 3.871309 2.544486 3.898091 4.360640 4.935039 1.367142 4.360643 0.000000 6.383013 4.885969 5.111514 3.921183 5.125278 5.270334 6.294576 2.505486 5.262482 1.520076 0.000000 6.290431 5.544898 4.516242 3.121274 4.561020 5.312939 5.200613 2.563934 5.326855 1.518990 2.555014 0.000000 4.364957 4.180808 2.222602 1.096333 2.227715 3.545846 2.698396 2.188692 3.488907 2.761279 4.270785 2.755688 0.000000 2.415516 3.344942 2.264921 2.279597 1.093319 3.565046 2.709149 3.541171 2.151092 4.604336 5.924923 4.988785 2.451657 0.000000 4.106986 2.347347 2.199482 2.870580 2.827033 1.100788 3.520534 2.897022 2.778411 4.149091 4.819180 5.343369 3.917934 3.858407 0.000000 5.435482 4.025179 2.166120 3.077250 3.547863 1.106083 2.868256 3.342077 4.135115 4.350152 5.174503 5.221605 3.825179 4.405587 1.791309 0.000000 4.560882 3.552665 2.171851 3.559775 3.187000 1.106260 2.756613 4.186927 3.515174 5.451007 6.355974 6.369268 4.376424 3.900007 1.781988 1.789309 0.000000 5.737552 5.354999 2.175976 3.106811 3.517399 2.812363 1.106486 4.213923 4.792076 5.050060 6.353379 5.216146 3.107237 3.741083 3.854872 2.678278 3.069924 0.000000 4.774376 5.081072 2.196123 2.734378 2.731808 3.521620 1.105441 4.176480 4.164158 5.030895 6.495705 5.024790 2.413804 2.454661 4.372984 3.859528 3.791211 1.787952 0.000000 4.784357 4.882043 2.183588 3.507674 3.059322 2.835054 1.106231 4.807872 4.142979 5.918667 7.229737 6.275070 3.704277 3.048379 3.808450 3.279590 2.580940 1.789572 1.788618 0.000000 4.181345 2.424340 2.916607 2.198399 2.903402 2.901494 4.373250 1.097206 2.862207 2.116428 2.670833 3.534132 3.132563 3.919165 2.303219 3.212202 3.905610 4.699617 4.809865 5.087563 0.000000 0.996024 2.365599 4.548951 4.532820 3.230674 4.919645 5.592898 4.879842 1.964791 5.972838 6.683502 6.910849 5.212701 3.401138 4.454622 5.975151 5.051799 6.581427 5.729294 5.614749 4.520344 0.000000 6.682282 5.398076 5.902031 4.577336 5.679323 6.197682 7.077117 3.243264 5.726283 2.178352 1.108738 2.826053 4.807846 6.375335 5.710339 6.197206 7.270450 7.216857 7.155074 8.021296 3.448747 6.927231 0.000000 7.370982 5.792477 5.666233 4.578342 5.921809 5.721731 6.725200 3.243497 6.184467 2.181151 1.108741 2.831877 4.841297 6.727671 5.362234 5.413536 6.812522 6.604401 6.965285 7.693757 3.451990 7.704720 1.777005 0.000000 6.125121 4.349208 5.097247 4.109641 5.095205 4.990950 6.430064 2.624879 4.968468 2.185212 1.103450 3.513026 4.704607 6.009231 4.344921 4.959574 6.020618 6.545704 6.774367 7.259280 2.315300 6.293879 1.789952 1.791261 0.000000 7.284456 6.372560 5.109962 3.883151 5.418033 5.756298 5.669750 3.283182 6.236783 2.171169 2.819464 1.108389 3.517353 5.884973 5.848060 5.453607 6.819726 5.470955 5.560128 6.765859 4.172460 7.906196 3.181624 2.644034 3.831570 0.000000 6.594273 6.019620 5.379144 3.891827 5.161539 6.235037 6.094244 3.287686 5.789309 2.170973 2.813121 1.108274 3.484915 5.490577 6.172105 6.236746 7.283066 6.206947 5.809533 7.146972 4.171216 7.156425 2.630650 3.177838 3.824453 1.775568 0.000000 5.990305 5.567846 4.059729 2.734510 4.113144 5.100316 4.489807 2.751437 5.117277 2.205015 3.525980 1.101939 2.028745 4.353610 5.321200 5.072969 6.077282 4.542871 4.147985 5.570634 3.837773 6.729881 3.843456 3.851329 4.372290 1.784600 1.786346 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:11,12,6,7,8,10,4,5,9,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,12.1/rA:28OO1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s4;s5;s6;s6;s6;s7;s7;s7;s8;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0990744 0.5921678 0.4855343 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= 5460 NPrTT= 27328 LenC2= 5172 LenP2D= 17631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.91D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.040105813875 -540.054570008532 -0.014464194657 -540.245966604804 -0.191396596273 -539.435105251183 0.810861353622 -540.295536963951 -0.860431712768 -540.372947039612 -0.077410075661 -540.373657449154 -0.000710409541 -540.373862218016 -0.000204768863 -540.373880469088 -0.000018251072 -540.373883333660 -0.000002864572 -540.374018955271 -0.000135621611 -540.374019129237 -0.000000173966 -540.374019100877 0.000000028360 -540.374019227843 -0.000000126966 -540.374019239712 -0.000000011868 -540.374019240076 -0.000000000364 -540.374019240096 -0.000000000020 -540.374019240105 -0.000000000010 -540.374019240 18 5.376312855718e+02 -2.683090246697e+03 8.932410672410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 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= 5.60D-15 1.15D-09 XBig12= 2.38D+02 9.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 6.08D+01 2.33D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 1.11D-01 4.98D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 2.94D-05 7.59D-04. 38 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 2.78D-09 6.04D-06. 4 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 1.71D-13 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.909 -0.187 112.619 0.439 -2.295 97.567 249.134 4.036 177.781 4.854 -9.195 174.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1149.100S Tue May 2 15:11:40 2017 -18.80094 -18.75649 -10.03059 -9.93246 -9.92164 -9.92056 -9.90617 -9.89353 -9.88830 -9.88728 -9.88316 -9.88128 -1.00517 -0.92425 -0.80457 -0.72660 -0.67041 -0.63918 -0.62447 -0.62019 -0.59871 -0.51693 -0.48897 -0.47364 -0.43795 -0.42222 -0.40701 -0.39765 -0.39120 -0.38053 -0.37710 -0.36590 -0.36023 -0.34020 -0.33879 -0.33540 -0.32852 -0.32428 -0.31632 -0.30856 -0.28636 -0.27856 -0.26465 -0.24739 -0.22424 -0.19037 -0.05047 -0.00602 0.04725 0.07960 0.08991 0.09950 0.10767 0.11140 0.11535 0.12544 0.12938 0.13407 0.13859 0.14926 0.15684 0.16641 0.17700 0.18288 0.18825 0.18894 0.19243 0.20196 0.20915 0.21377 0.22649 0.23341 0.24050 0.24429 0.25989 0.26688 0.27823 0.28546 0.29903 0.30227 0.31320 0.33047 0.33758 0.34914 0.36113 0.36900 0.38011 0.38636 0.39825 0.40719 0.41742 0.42821 0.44107 0.46808 0.47575 0.48047 0.50180 0.51227 0.52039 0.52350 0.54367 0.54926 0.58128 0.63105 0.63777 0.64710 0.68377 0.72706 0.75005 0.76283 0.81205 0.83042 0.86508 0.87006 0.88385 0.91234 0.95210 0.96933 0.98284 0.99104 1.01427 1.03202 1.05618 1.08319 1.08919 1.09879 1.10534 1.12864 1.15739 1.16909 1.17451 1.19493 1.22367 1.27392 1.30228 1.32729 1.37524 1.42136 1.56794 1.77012 22.33710 22.45648 22.51660 22.60843 22.62931 22.64498 22.65220 22.65830 22.66671 22.78070 41.45525 41.56956 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 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 -0.432549 -0.273931 0.313141 -0.286020 -0.335767 -0.743025 -0.731603 -0.250065 0.195645 0.340356 -0.792017 -0.793146 0.231319 0.263982 0.262006 0.213207 0.209644 0.221753 0.212765 0.221934 0.244064 0.373291 0.216000 0.214236 0.236429 0.221457 0.222322 0.224573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.059258 -0.273931 0.313141 -0.054701 -0.071785 -0.058167 -0.075150 -0.006000 0.195645 0.340356 -0.125352 -0.124795 0.00000 2.05795653e-01 5.80132647e-01 -3.75147648e-01 1.49909310e+02 -1.87092372e-01 1.12618683e+02 4.39002186e-01 -2.29497648e+00 9.75673234e+01 -4.0757 -2.2652 0.0006 0.0007 0.0008 8.4955 28.7384 63.1280 85.1109 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 28.0103 63.0670 85.0620 100.4120 115.8773 150.0940 160.9004 177.5376 187.0340 218.8644 250.3799 281.6116 307.5087 343.1348 363.1416 421.0055 424.9059 466.7445 495.5159 501.7453 589.6263 621.3530 648.9092 743.5078 794.5820 831.1894 837.4891 878.7663 930.0298 948.8856 959.9856 966.5375 994.9011 999.2983 1024.5066 1044.9218 1056.7183 1079.5802 1089.6931 1127.8029 1168.3638 1192.3764 1235.5956 1253.7978 1314.5184 1329.6916 1383.2353 1389.0741 1390.1380 1399.1493 1402.9250 1415.8419 1454.4759 1462.1616 1466.2048 1468.1341 1470.2253 1476.1513 1482.2015 1493.2062 1642.9172 1685.5483 2955.6753 2963.7658 2969.9353 2982.2753 3025.2117 3030.8986 3062.3062 3066.1247 3070.6426 3082.6327 3091.5426 3108.5232 3109.0349 3130.8579 3150.7972 3510.6432 3.1822 3.7378 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