Gaussian 09 GINC-KIMIK2073 CBGUSER 000093518 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.18029999999987 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6s7;s4s5s6;s1;s10;s10;s11;s12;s4;s13s14;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17752.inp" -scrdir="/scratch/" chk=000093518.chk nprocshared=4 mem=3GB #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 000093518 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 4 4 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 16 2 3 6 10 9 15 9 7 8 9 8 17 18 19 20 11 12 13 21 14 22 16 23 16 24 25 26 27 28 1.4528 1.4536 1.8536 1.7459 1.3611 1.4311 1.2227 1.4845 1.4846 1.4408 1.5007 1.082 1.0855 1.0849 1.0825 1.3951 1.3949 1.3948 1.0863 1.3949 1.0863 1.3947 1.0861 1.3949 1.0861 1.0932 1.0942 1.0942 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 9 1 1 1 7 8 6 6 8 8 17 6 6 7 7 19 4 4 5 1 1 11 10 10 13 10 10 14 11 11 16 12 12 16 4 4 4 25 25 26 13 13 14 1 1 1 1 1 1 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 6 10 6 10 10 15 7 8 9 9 9 17 18 17 18 18 19 20 19 20 20 5 6 6 11 12 12 13 21 21 14 22 22 16 23 23 16 24 24 25 26 27 26 27 27 14 28 28 121.2509 106.6716 108.2635 105.2087 109.4253 104.7731 115.4001 110.1028 110.0807 116.5555 123.6697 123.6755 121.7716 119.1225 118.2009 116.6216 111.9788 118.1942 120.8198 117.2315 118.2951 112.8582 126.9595 111.4619 121.5786 120.0031 120.0097 119.9872 120.0074 121.2328 118.7586 120.0051 121.2998 118.6941 119.9951 120.0159 119.989 119.9941 120.0119 119.9939 108.1156 110.1975 110.2618 108.7345 108.7431 110.7214 120.0111 119.9949 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 10 10 10 2 2 3 3 6 6 15 15 9 9 9 1 1 9 9 1 1 9 9 1 1 7 7 8 8 17 17 18 18 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 11 11 23 23 12 12 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 9 9 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 7 8 9 7 8 9 7 8 9 11 12 11 12 11 12 5 6 25 26 27 17 18 17 18 19 20 19 20 4 5 4 5 4 5 19 20 19 20 13 21 13 21 14 22 14 22 16 23 16 23 16 24 16 24 14 28 14 28 13 28 13 28 -27.2176 37.9042 -174.668 -157.2052 -92.0834 55.3445 87.4464 152.5683 -60.0039 -156.4526 23.5594 -22.3727 157.6393 90.003 -89.985 0.0032 179.981 -179.7953 61.4913 -61.0345 -3.9914 -152.0918 140.6792 -7.4212 150.8903 4.4788 6.2474 -140.164 112.6422 -67.3786 -29.9781 150.0011 -104.7735 75.2057 -139.4494 1.1923 -1.3929 139.2487 -179.9739 -0.37 0.0141 179.6181 179.9846 0.36 -0.0035 -179.628 -0.018 179.8832 -179.6317 0.2694 -0.0033 -179.898 179.631 -0.2637 0.0112 179.9464 -179.8899 0.0452 -0.0006 -179.9358 179.8941 -0.041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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= 7750 NPrTT= 39152 LenC2= 7208 LenP2D= 23726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.08D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00346 0.00642 0.01239 0.01795 0.02011 0.02144 0.02157 0.02158 0.02159 0.02163 0.02171 0.02186 0.02215 0.02280 0.02472 0.03274 0.03584 0.03975 0.04246 0.04482 0.07967 0.08558 0.08790 0.10299 0.10567 0.10750 0.12550 0.13289 0.14821 0.15637 0.15840 0.15945 0.15994 0.16002 0.16029 0.16058 0.16187 0.16344 0.16508 0.18554 0.19858 0.20880 0.22022 0.22065 0.23034 0.24613 0.25155 0.26034 0.26532 0.27393 0.29429 0.32280 0.32645 0.34335 0.34368 0.34510 0.35255 0.35274 0.35274 0.35327 0.35379 0.35459 0.35582 0.35743 0.35824 0.38545 0.40147 0.42195 0.42382 0.46124 0.46504 0.46533 0.47003 0.49610 0.52244 0.91343 0.92288 RFO step: Lambda=-4.39230592D-08. 1 2 0.00102173 0.00000074 0.00000070 0.00000012 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 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 3.10656 3.07589 3.66772 3.58748 2.63821 2.80794 2.36599 2.90772 2.89908 2.81532 2.87878 2.06858 2.06519 2.06314 2.06875 2.65311 2.65383 2.67268 2.06537 2.67330 2.06901 2.67502 2.06900 2.67396 2.06924 2.07612 2.08382 2.08311 2.07036 2.10763 1.79195 1.85426 1.89964 1.91379 1.88376 2.01294 2.00212 1.96935 1.98595 2.13438 2.15115 2.02466 2.02229 2.02804 2.08832 2.03823 2.01844 2.02000 2.08767 2.02630 2.04262 2.15212 1.93050 2.20037 2.07144 2.03957 2.16927 2.04613 2.10446 2.13259 2.05039 2.09855 2.13377 2.09998 2.08560 2.09760 2.09546 2.08878 2.09888 1.82679 1.92274 1.91932 1.94239 1.94257 1.90888 2.10485 2.08962 2.08866 -0.53135 0.61314 -3.10970 -2.78444 -1.63996 0.92039 1.42282 2.56731 -1.15553 -2.84728 0.21606 -0.54274 2.52059 1.52414 -1.69571 -0.00073 -3.12237 -3.13511 1.05834 -1.04691 -0.06405 -2.55178 2.46133 -0.02641 2.49376 0.01022 -0.00334 -2.48689 -2.93384 0.22838 0.81885 -2.30212 -0.44214 2.72008 -2.60423 0.00301 -0.00216 2.60508 3.08061 -0.06407 0.02353 -3.12115 -3.08548 0.02372 -0.02699 3.08221 -0.00484 3.13962 3.13990 0.00117 0.01169 3.14069 -3.09682 0.03218 -0.00892 -3.13876 3.12978 -0.00005 0.00537 3.13521 -3.12355 0.00629 -0.00007 -0.00004 -0.00004 0.00003 0.00005 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00010 0.00005 0.00015 0.00016 -0.00005 -0.00002 -0.00006 0.00014 -0.00001 0.00008 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00014 0.00009 -0.00009 -0.00009 0.00023 -0.00001 -0.00005 -0.00014 -0.00009 -0.00005 0.00031 -0.00003 -0.00017 0.00004 0.00008 -0.00008 0.00005 -0.00002 -0.00007 -0.00004 -0.00001 0.00010 -0.00003 -0.00009 0.00013 0.00011 -0.00010 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00005 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00037 0.00033 0.00008 0.00053 0.00048 0.00024 0.00030 0.00026 0.00001 -0.00041 -0.00047 -0.00049 -0.00055 -0.00047 -0.00053 0.00010 -0.00002 -0.00123 -0.00128 -0.00127 -0.00023 -0.00013 -0.00005 0.00005 0.00017 0.00011 0.00046 0.00040 -0.00008 -0.00021 -0.00022 -0.00035 -0.00038 -0.00051 -0.00027 -0.00013 -0.00014 0.00000 -0.00007 -0.00011 0.00000 -0.00004 0.00001 0.00010 -0.00005 0.00004 0.00003 0.00001 0.00007 0.00005 0.00009 0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00016 0.00011 0.00003 -0.00004 -0.00002 0.00013 -0.00003 -0.00002 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00009 -0.00003 0.00008 -0.00001 0.00000 0.00004 0.00009 0.00005 -0.00014 -0.00001 0.00010 0.00001 -0.00014 0.00006 0.00000 -0.00010 0.00004 -0.00008 0.00001 0.00005 0.00001 -0.00009 0.00008 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00008 -0.00002 0.00002 -0.00003 -0.00007 0.00000 0.00000 -0.00001 -0.00036 -0.00039 -0.00022 -0.00040 -0.00043 -0.00026 -0.00047 -0.00050 -0.00033 -0.00031 -0.00031 -0.00024 -0.00024 -0.00024 -0.00024 0.00005 0.00009 -0.00125 -0.00132 -0.00128 0.00029 0.00012 0.00021 0.00004 0.00004 0.00003 -0.00018 -0.00018 0.00060 0.00064 0.00068 0.00072 0.00083 0.00087 0.00012 0.00011 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 -0.00008 0.00006 -0.00007 -0.00001 0.00008 -0.00001 0.00008 -0.00007 -0.00003 0.00006 0.00011 -0.00001 0.00004 -0.00010 -0.00005 0.00005 0.00000 0.00001 -0.00004 -0.00017 -0.00014 -0.00011 0.00026 0.00019 -0.00009 -0.00004 0.00007 0.00011 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00008 0.00007 -0.00018 -0.00012 0.00032 -0.00003 -0.00005 -0.00010 0.00000 -0.00001 0.00017 -0.00004 -0.00008 0.00005 -0.00006 -0.00003 0.00006 -0.00012 -0.00003 -0.00012 0.00000 0.00016 -0.00002 -0.00018 0.00020 0.00016 -0.00016 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00004 0.00013 -0.00002 0.00003 -0.00008 -0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00014 0.00013 0.00006 -0.00002 -0.00017 -0.00024 -0.00032 -0.00072 -0.00078 -0.00073 -0.00079 -0.00071 -0.00077 0.00016 0.00007 -0.00247 -0.00261 -0.00255 0.00006 -0.00001 0.00015 0.00009 0.00021 0.00015 0.00029 0.00022 0.00053 0.00043 0.00046 0.00037 0.00045 0.00036 -0.00015 -0.00002 -0.00018 -0.00005 -0.00009 -0.00013 -0.00002 -0.00006 0.00006 0.00002 0.00000 -0.00003 0.00002 0.00009 0.00006 0.00013 0.00001 0.00005 0.00005 0.00009 0.00000 0.00003 -0.00008 -0.00005 -0.00001 -0.00004 -0.00005 -0.00008 3.10639 3.07574 3.66761 3.58774 2.63841 2.80785 2.36595 2.90779 2.89919 2.81529 2.87875 2.06858 2.06519 2.06313 2.06876 2.65311 2.65385 2.67269 2.06539 2.67330 2.06901 2.67502 2.06900 2.67396 2.06924 2.07612 2.08383 2.08314 2.07036 2.10755 1.79202 1.85407 1.89952 1.91411 1.88373 2.01288 2.00202 1.96934 1.98595 2.13454 2.15111 2.02458 2.02234 2.02798 2.08829 2.03829 2.01833 2.01997 2.08755 2.02630 2.04277 2.15211 1.93031 2.20057 2.07160 2.03941 2.16927 2.04613 2.10448 2.13258 2.05038 2.09852 2.13381 2.09998 2.08559 2.09761 2.09548 2.08874 2.09890 1.82683 1.92287 1.91930 1.94243 1.94249 1.90878 2.10484 2.08963 2.08866 -0.53133 0.61308 -3.10984 -2.78431 -1.63990 0.92037 1.42266 2.56707 -1.15585 -2.84800 0.21528 -0.54347 2.51980 1.52343 -1.69648 -0.00057 -3.12231 -3.13758 1.05574 -1.04946 -0.06399 -2.55179 2.46148 -0.02632 2.49398 0.01036 -0.00306 -2.48667 -2.93331 0.22882 0.81931 -2.30175 -0.44169 2.72044 -2.60438 0.00299 -0.00234 2.60503 3.08052 -0.06420 0.02351 -3.12120 -3.08542 0.02374 -0.02699 3.08218 -0.00482 3.13972 3.13996 0.00130 0.01170 3.14074 -3.09676 0.03227 -0.00893 -3.13873 3.12971 -0.00010 0.00536 3.13517 -3.12361 0.00620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.005910 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.522478e-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 R29 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 15 16 2 3 6 10 9 15 9 7 8 9 8 17 18 19 20 11 12 13 21 14 22 16 23 16 24 25 26 27 28 1.6439 1.6277 1.9409 1.8984 1.3961 1.4859 1.252 1.5387 1.5341 1.4898 1.5234 1.0946 1.0929 1.0918 1.0947 1.404 1.4043 1.4143 1.0929 1.4146 1.0949 1.4156 1.0949 1.415 1.095 1.0986 1.1027 1.1023 1.0956 -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 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 2 2 2 3 3 6 9 1 1 1 7 8 6 6 8 8 17 6 6 7 7 19 4 4 5 1 1 11 10 10 13 10 10 14 11 11 16 12 12 16 4 4 4 25 25 26 13 13 14 1 1 1 1 1 1 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 3 6 10 6 10 10 15 7 8 9 9 9 17 18 17 18 18 19 20 19 20 20 5 6 6 11 12 12 13 21 21 14 22 22 16 23 23 16 24 24 25 26 27 26 27 27 14 28 28 120.7584 102.6711 106.2411 108.8411 109.6523 107.9313 115.3328 114.7132 112.8352 113.7867 122.2909 123.2516 116.0045 115.8688 116.198 119.6517 116.7822 115.6483 115.7377 119.6146 116.0983 117.0333 123.3075 110.6094 126.072 118.6849 116.8587 124.2902 117.2345 120.5768 122.1885 117.4787 120.2379 122.2562 120.3198 119.4962 120.1838 120.061 119.6783 120.2567 104.6672 110.1646 109.9689 111.291 111.3009 109.3706 120.599 119.7263 119.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 10 10 10 2 2 3 3 6 6 15 15 9 9 9 1 1 9 9 1 1 9 9 1 1 7 7 8 8 17 17 18 18 1 1 12 12 1 1 11 11 10 10 21 21 10 10 22 22 11 11 23 23 12 12 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 9 9 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 7 8 9 7 8 9 7 8 9 11 12 11 12 11 12 5 6 25 26 27 17 18 17 18 19 20 19 20 4 5 4 5 4 5 19 20 19 20 13 21 13 21 14 22 14 22 16 23 16 23 16 24 16 24 14 28 14 28 13 28 13 -30.4439 35.1302 -178.1727 -159.5368 -93.9627 52.7344 81.5218 147.0959 -66.207 -163.1371 12.3792 -31.0969 144.4194 87.3267 -97.1569 -0.0416 -178.8987 -179.6283 60.6387 -59.9832 -3.6696 -146.2061 141.0235 -1.5129 142.8821 0.5854 -0.1914 -142.488 -168.0964 13.0853 46.9165 -131.9018 -25.3328 155.8489 -149.2115 0.1727 -0.124 149.2602 176.506 -3.6708 1.3483 -178.8285 -176.7851 1.3591 -1.5466 176.5976 -0.277 179.8871 179.9028 0.067 0.6696 179.948 -177.4345 1.844 -0.5113 -179.8376 179.3234 -0.0029 0.3078 179.6345 -178.9664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.18029999999987 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6s7;s4s5s6;s1;s10;s10;s11;s12;s4;s13s14;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452806 0.000000 1.453596 2.532732 0.000000 3.691941 4.719351 4.293003 0.000000 3.312494 4.583614 3.075929 2.312745 0.000000 1.853645 2.663044 2.638683 2.315986 2.327232 0.000000 2.744327 2.856878 3.879759 2.836837 3.643396 1.484504 0.000000 2.744029 2.923703 3.404010 3.399709 3.223211 1.484588 1.500708 0.000000 2.810706 3.957870 3.140377 1.361123 1.222671 1.440841 2.579039 2.579183 0.000000 1.745947 2.597848 2.617130 3.675755 3.943049 2.852162 3.531962 4.106210 3.316151 0.000000 2.725905 3.849965 2.973727 3.855834 3.886938 3.629979 4.580347 5.030502 3.563945 1.395082 0.000000 2.725813 2.951404 3.868880 4.287817 5.095933 3.629727 3.774640 4.711705 4.253561 1.394866 2.416010 0.000000 4.024043 4.985535 4.353656 4.592959 5.008712 4.822416 5.590498 6.251850 4.636777 2.416211 1.394813 2.789809 0.000000 4.024020 4.329468 5.007959 4.961340 5.995739 4.822352 4.952117 5.998451 5.185774 2.416081 2.789701 1.394912 2.416004 0.000000 4.894560 6.052081 5.240991 1.431084 2.728432 3.632770 4.244999 4.669335 2.360443 4.695163 4.489681 5.359906 4.995157 5.790070 0.000000 4.535716 5.178345 5.202970 5.095944 5.958718 5.319200 5.746734 6.664998 5.347347 2.789769 2.415749 2.415961 1.394722 1.394883 5.624522 0.000000 2.815104 2.444713 4.148149 3.676783 4.546119 2.250790 1.082028 2.226570 3.482908 3.454182 4.701882 3.359330 5.624428 4.562099 5.100366 5.566517 0.000000 3.724099 3.918760 4.811381 2.634701 3.948317 2.225012 1.085533 2.211440 2.826158 4.259842 5.180693 4.381570 6.048175 5.379675 3.919640 6.134391 1.796766 0.000000 3.713466 3.997122 4.158821 3.557098 3.268177 2.214251 2.217908 1.084893 2.809043 5.028232 5.814730 5.680360 7.022606 6.911906 4.634411 7.503166 3.087101 2.483682 0.000000 2.797712 2.561222 3.353831 4.401612 3.965597 2.241127 2.228032 1.082531 3.474044 4.379563 5.404793 4.954804 6.678915 6.320404 5.684178 7.069251 2.525248 3.082721 1.805903 0.000000 2.890842 4.205711 2.618400 3.913143 3.356741 3.686149 4.895267 5.054826 3.384830 2.167478 1.086317 3.408604 2.140931 3.875822 4.374622 3.391665 5.195402 5.510790 5.725701 5.429126 0.000000 2.891973 2.601078 4.221344 4.648780 5.540875 3.686947 3.454427 4.473115 4.594313 2.167975 3.409063 1.086309 3.875902 2.140313 5.871391 3.391423 2.764757 4.087905 5.480439 4.599037 4.321202 0.000000 4.880071 5.945864 4.971860 5.133052 5.380256 5.602204 6.486626 7.061405 5.198834 3.400500 2.154199 3.875858 1.086050 3.400093 5.260826 2.153831 6.615152 6.895340 7.756058 7.524890 2.460782 4.961929 0.000000 4.880026 4.948160 5.967664 5.710361 6.947282 5.602116 5.486978 6.659032 6.051336 3.400328 3.875750 2.154246 3.400102 1.086051 6.551668 2.154029 4.951217 5.827457 7.577152 6.952370 4.961852 2.459741 4.296830 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31344 -18.82495 -18.77030 -18.75314 -18.74258 -10.04137 -9.95847 -9.95346 -9.94889 -9.93692 -9.93588 -9.93209 -9.93060 -9.93042 -9.92174 -9.91559 -7.91633 -5.93657 -5.93299 -5.93120 -1.08165 -1.04649 -0.96604 -0.96214 -0.84484 -0.82192 -0.74280 -0.71077 -0.69928 -0.66039 -0.61087 -0.58035 -0.57258 -0.56345 -0.53383 -0.51036 -0.48211 -0.48175 -0.45066 -0.44320 -0.44104 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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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-106.5525 -2.2804 -5.7944 4.3827 10.7088 -2.1644 -8.5443 -2.2804 -5.7944 4.3827 30.6968 -93.9777 29.8424 -4.9050 -20.7089 29.6182 27.9974 -12.2848 8.9255 12.6813 -2209.8259 -1421.1378 -701.1326 -70.8348 26.9035 57.9359 -13.7161 -9.7961 41.0291 -587.6386 -513.5959 -358.0903 2.1825 -21.2119 4.6543 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 0 228.18029999999987 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6s7;s4s5s6;s1;s10;s10;s11;s12;s4;s13s14;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643921 0.000000 1.627690 2.844073 0.000000 4.128362 5.172265 4.552194 0.000000 3.120266 4.649769 3.231159 2.331589 0.000000 1.940876 2.805217 2.908063 2.373348 2.446145 0.000000 2.937977 3.054890 4.246477 2.989228 3.710883 1.538701 0.000000 2.903725 3.042030 3.748120 2.879057 3.801735 1.534129 1.523383 0.000000 2.884268 4.150345 3.331268 1.396083 1.252026 1.489802 2.652613 2.660728 0.000000 1.898414 2.837627 2.886481 4.921217 3.361233 3.104799 3.809466 4.391873 3.592692 0.000000 2.851971 4.113671 3.219625 5.137154 3.097253 3.842233 4.791859 5.296003 3.797369 1.403963 0.000000 2.825802 3.025539 4.065884 5.848271 4.582237 3.918633 4.123614 4.982308 4.639683 1.404349 2.482923 0.000000 4.160754 5.217635 4.589062 6.236957 4.210777 5.090861 5.843060 6.549205 4.981198 2.405996 1.414321 2.844197 0.000000 4.145348 4.422012 5.214574 6.828205 5.387458 5.148617 5.314062 6.301019 5.643416 2.409727 2.849838 1.414647 2.458699 0.000000 5.310435 6.527246 5.494966 1.485898 2.735522 3.745335 4.415627 4.349605 2.435599 5.857192 5.750303 6.867501 6.707131 7.676401 0.000000 4.668080 5.340046 5.423168 6.992431 5.229592 5.631492 6.059281 6.974061 5.781644 2.771563 2.454688 2.451298 1.415559 1.414999 7.600620 0.000000 2.936618 2.566581 4.450732 4.046583 4.419439 2.245620 1.094643 2.234125 3.521640 3.608357 4.800995 3.573628 5.742843 4.775280 5.449804 5.728477 0.000000 3.866377 4.118811 5.117908 2.758127 3.893527 2.242611 1.092851 2.272068 2.825079 4.463976 5.287576 4.735633 6.215559 5.757003 4.033503 6.414797 1.862970 0.000000 3.820083 4.101460 4.400619 2.547898 4.038207 2.235055 2.270775 1.091769 2.835683 5.298353 6.052013 5.981173 7.318626 7.260625 3.907195 7.842336 3.154395 2.603558 0.000000 2.876999 2.538172 3.643658 3.913628 4.541993 2.238443 2.233033 1.094737 3.530204 4.560328 5.596959 5.051498 6.873023 6.441909 5.362159 7.228770 2.488232 3.154968 1.864635 0.000000 2.962236 4.465587 2.833561 4.771866 2.526057 3.788714 4.999515 5.250813 3.450017 2.174116 1.092947 3.461709 2.200393 3.942380 5.230151 3.458255 5.214446 5.482063 5.867718 5.600627 0.000000 2.911222 2.505707 4.324617 6.053640 5.142182 3.933945 3.836327 4.691975 4.946508 2.172456 3.460498 1.094872 3.937900 2.203007 7.230491 3.457574 3.053412 4.538800 5.749875 4.606662 4.342864 0.000000 5.024459 6.205699 5.209896 6.718172 4.567378 5.862094 6.717612 7.364866 5.520399 3.403574 2.173452 3.939029 1.094868 3.449728 6.970758 2.181971 6.717883 7.019777 8.051366 7.744614 2.535771 5.032602 0.000000 5.000902 4.991468 6.162791 7.670839 6.393329 5.951561 5.890217 6.971554 6.553711 3.407782 3.944769 2.175818 3.450401 1.094995 8.562519 2.182351 5.208086 6.291924 7.958725 7.057753 5.037294 2.541458 4.353554 0.000000 6.153444 7.227468 6.391668 2.059512 3.800180 4.431875 4.849913 4.725589 3.313663 6.806689 6.794221 7.740513 7.743888 8.576902 1.098637 8.573546 5.921029 4.321496 4.077982 5.754841 6.310847 8.013057 8.028257 9.411365 0.000000 5.531559 6.809981 5.834140 2.133899 2.723973 4.092811 4.688712 4.940764 2.729662 5.712839 5.461372 6.656595 6.226075 7.285973 1.102712 7.089051 5.632381 4.206653 4.672053 5.973578 5.018168 7.128837 6.408455 8.153084 1.817351 0.000000 5.412100 6.752249 5.264278 2.131149 2.713169 4.098297 5.053392 4.752336 2.721727 6.037669 5.778715 7.195327 6.787550 8.016158 1.102336 7.832476 6.068121 4.860053 4.307850 5.656298 5.076497 7.624746 6.950995 8.975101 1.817149 1.799296 0.000000 5.763420 6.390991 6.478972 7.929970 6.158508 6.684093 7.052104 8.029835 6.765687 3.867151 3.444223 3.441456 2.177645 2.176548 8.442654 1.095587 6.699425 7.333479 8.885695 8.302417 4.364789 4.365277 2.509292 2.509096 9.406523 7.839218 8.684501 0.000000 0.7052775 0.3532041 0.2937786 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= 189 189 189 189 189 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 7076 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.08D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1123.47228747327 -1123.25861170305 0.213675770224 -1123.83725094044 -0.578639237388 -1123.83235936239 0.004891578043 -1123.95267713648 -0.120317774091 -1124.05868873052 -0.106011594036 -1124.06022434296 -0.001535612441 -1124.06068055883 -0.000456215867 -1124.06068838001 -0.000007821184 -1124.06069037208 -0.000001992073 -1124.06058208644 0.000108285647 -1124.06058213847 -0.000000052029 -1124.06058238334 -0.000000244876 -1124.06058259056 -0.000000207217 -1124.06058260611 -0.000000015548 -1124.06058260673 -0.000000000622 -1124.06058260687 -0.000000000143 -1124.06058260692 -0.000000000049 -1124.06058261 18 1.121843086406e+03 -5.264688805460e+03 1.707493339291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85940224e-01 -1.92647926e+00 1.80603736e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000805619 -0.112917807 0.049122534 0.006150760 0.161013248 0.085057497 -0.027819967 -0.005156774 -0.176381900 0.008307912 0.000961332 0.020689030 -0.014437103 -0.026966786 -0.041210381 0.010801342 0.010840670 0.023040988 -0.005487467 -0.001584754 0.035979341 -0.030889142 0.014856942 0.000880283 0.002828065 0.015115183 0.006880875 0.041027644 -0.026837991 0.012859633 -0.008654160 -0.005524777 -0.012785480 -0.003517612 0.009832537 0.010939509 0.003410017 -0.006268681 -0.004881506 0.004792952 0.001777100 0.006947284 -0.000764026 -0.024322358 -0.001111047 0.010105485 -0.005866379 0.002428773 0.007221054 0.006529000 -0.001964521 0.001269976 -0.007843234 0.000942168 -0.005114831 -0.003985562 -0.003182653 0.003607212 0.006936949 -0.005250144 -0.005491522 0.002289382 -0.005647482 -0.003912521 0.006248802 0.001112413 0.001311099 -0.003898209 -0.004320457 0.002626410 0.001847537 0.005024658 0.002136847 0.001223181 0.005982487 0.000682081 -0.002593920 -0.007148065 -0.004989933 -0.002559045 -0.005322536 0.005605046 -0.003145587 0.001318697 0.176381900 0.033023927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.14562676239 -1124.14564563409 -0.000018871705 -1124.14564437807 0.000001256017 -1124.14564579708 -0.000001419009 -1124.14564580403 -0.000000006947 -1124.14564582418 -0.000000020151 -1124.14564582590 -0.000000001723 -1124.14564582597 -0.000000000068 -1124.14564582598 -0.000000000011 -1124.14564582596 0.000000000023 -1124.14564583 10 1.119679217231e+03 -5.138049415917e+03 1.646074469095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287436 -18.827561 -18.780740 -18.755893 -18.755393 -10.055529 -9.980042 -9.965833 -9.958778 -9.938538 -9.934432 -9.933386 -9.931311 -9.930219 -9.929742 -9.928536 -7.879304 -5.899122 -5.897185 -5.896542 -1.029333 -0.961782 -0.951025 -0.869232 -0.828220 -0.804027 -0.715425 -0.700136 -0.688434 -0.654666 -0.601647 -0.571419 -0.569597 -0.556115 -0.516903 -0.496629 -0.477324 -0.466848 -0.440452 -0.434314 -0.428901 -0.421829 -0.412113 -0.410210 -0.398678 -0.388766 -0.384242 -0.377723 -0.351790 -0.348722 -0.339047 -0.330979 -0.326602 -0.311443 -0.296018 -0.276688 -0.255760 -0.252201 -0.247716 -0.242185 -0.234830 -0.228980 -0.227817 -0.078356 -0.075770 -0.064700 -0.058731 -0.012672 -0.005259 0.008251 0.032331 0.065014 0.072923 0.082553 0.096479 0.103807 0.104149 0.116695 0.118308 0.127346 0.133623 0.150012 0.156729 0.159339 0.165703 0.180603 0.199288 0.205023 0.210259 0.213690 0.221431 0.230608 0.246459 0.251203 0.257155 0.260799 0.267136 0.268979 0.281177 0.287331 0.305274 0.317268 0.324452 0.332278 0.336304 0.342436 0.357958 0.361384 0.368390 0.378475 0.380887 0.385129 0.392506 0.399992 0.404956 0.427457 0.432028 0.440582 0.452706 0.468632 0.481216 0.487190 0.503412 0.528355 0.561229 0.569692 0.575415 0.597272 0.598880 0.619878 0.645509 0.663490 0.684599 0.692310 0.717054 0.731363 0.747519 0.765758 0.777335 0.798349 0.805101 0.821367 0.828540 0.855461 0.880769 0.894561 0.898162 0.923535 0.946651 0.960941 0.967997 0.987476 1.002646 1.026724 1.034677 1.041649 1.067181 1.091752 1.103245 1.120558 1.151116 1.173557 1.222359 1.239136 1.258135 1.289919 1.319751 1.407187 1.467232 1.550654 1.648392 1.727938 5.087985 5.167571 5.188651 7.436221 22.262006 22.331711 22.488600 22.513096 22.517330 22.535932 22.590115 22.612128 22.623772 22.655383 22.753659 41.430384 41.458998 41.483686 41.540885 191.686199 121.098046 29.116060 29.116662 29.119010 29.119187 15.956710 15.954943 15.958468 15.953629 15.956907 15.954754 15.956668 15.954619 15.956098 15.956205 15.955934 18.406244 17.468389 17.474418 17.475762 2.483115 2.574510 2.817262 2.819423 1.583913 1.537497 1.859779 1.628949 1.690588 2.196286 1.855797 1.436551 1.422424 1.658952 1.674495 1.488293 1.297659 1.384067 1.354422 1.796567 1.476352 2.068410 1.530312 1.361255 1.286543 1.914785 1.898284 1.661952 1.105905 1.073011 1.481916 1.957698 1.382518 1.648481 1.532712 2.279787 1.354257 1.689781 1.825719 2.109865 2.201576 2.158638 2.370588 2.080271 2.575591 2.387274 1.449576 2.673514 2.674522 2.667836 2.036727 1.295054 1.393064 1.755971 1.349341 1.331164 1.534672 1.691476 1.194517 1.272223 1.301840 1.526962 1.354809 1.130925 1.359848 1.710744 1.284305 1.064600 1.512782 1.213440 1.356287 1.252560 1.400188 1.609963 1.363238 1.431639 1.747021 1.333634 1.649671 1.469438 1.776910 1.933717 1.501280 1.459771 1.900414 1.668171 1.607296 1.959238 1.629306 2.637755 2.031991 1.995964 1.820631 1.761189 2.112407 1.895739 2.147836 2.390791 1.831639 1.850153 1.975175 2.945264 1.893346 2.440076 2.238427 2.296919 2.083486 2.711915 3.176363 1.784282 1.999042 2.394820 2.723382 2.559366 2.735864 2.648004 2.671131 2.609421 2.719378 2.624734 2.748333 2.705065 2.778740 2.689624 2.918544 2.907748 2.877198 2.964261 2.948038 2.976518 2.936614 2.927421 2.968315 3.005153 2.963040 2.678569 2.719626 2.837274 2.720641 2.738181 2.776815 2.714698 2.777446 2.830009 2.901205 3.260533 2.758528 4.751787 3.044384 4.717840 5.091193 5.395974 13.871343 13.821013 13.874047 29.780572 57.408304 57.420235 57.392422 57.407883 57.404957 57.405413 57.381465 57.387299 57.390071 57.395283 57.382710 105.856767 105.852834 105.849272 105.840098 495.448268 1.119679217231D+03 PT5071.100S 2017-06-30T08:23:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O C C C C C C C C C C C H H H H H H H H H H H H 1.030333 -0.570028 -0.539378 -0.221573 -0.177692 -0.125864 -0.502699 -0.520322 0.219262 -0.057112 -0.270688 -0.243852 -0.207861 -0.210176 -0.516919 -0.225053 0.278318 0.259345 0.265685 0.304143 0.294207 0.275731 0.246885 0.245369 0.239235 0.241672 0.244221 0.244809 0.00000 -10.05553 -9.98004 -9.96583 -9.95878 -9.93854 -9.93443 -9.93339 -9.93131 -9.93022 -9.92974 -9.92854 -7.87930 -5.89912 -5.89719 -5.89654 -1.02933 -0.96178 -0.95102 -0.86923 -0.82822 -0.80403 -0.71543 -0.70014 -0.68843 -0.65467 -0.60165 -0.57142 -0.56960 -0.55611 -0.51690 -0.49663 -0.47732 -0.46685 -0.44045 -0.43431 -0.42890 -0.42183 -0.41211 -0.41021 -0.39868 -0.38877 -0.38424 -0.37772 -0.35179 -0.34872 -0.33905 -0.33098 -0.32660 -0.31144 -0.29602 -0.27669 -0.25576 -0.25220 -0.24772 -0.24219 -0.23483 -0.22898 -0.22782 -0.07836 -0.07577 -0.06470 -0.05873 -0.01267 -0.00526 0.00825 0.03233 0.06501 0.07292 0.08255 0.09648 0.10381 0.10415 0.11669 0.11831 0.12735 0.13362 0.15001 0.15673 0.15934 0.16570 0.18060 0.19929 0.20502 0.21026 0.21369 0.22143 0.23061 0.24646 0.25120 0.25716 0.26080 0.26714 0.26898 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74103 1.22738 0.97786 1.00506 1.12864 0.63851 1.79774 1.79696 1.79657 0.20958 0.20893 0.20834 0.70452 0.70068 0.70299 0.53470 0.42023 0.32616 1.13284 0.85894 0.97556 1.01742 1.24208 0.89178 1.13285 0.50799 0.33208 0.46244 1.13288 0.85889 0.98008 1.02326 1.22214 1.20878 0.82605 0.48659 0.49210 0.28788 1.13241 0.85929 0.95182 0.89311 1.15058 1.03620 1.22737 0.34774 0.23908 0.44007 1.13254 0.85913 0.97652 0.86148 1.11114 1.22775 1.03660 0.33951 0.37673 0.30990 1.17434 0.81393 0.72372 0.65403 0.87273 0.85567 0.86331 0.11139 0.08623 0.03226 1.17428 0.81432 0.74274 0.60785 0.89926 0.94812 0.81672 0.16917 0.23727 0.07702 1.17427 0.81431 0.74256 0.61543 0.86587 0.94266 0.85908 0.11395 0.20860 0.13265 1.17461 0.81391 0.80411 0.21082 0.77809 0.88822 0.78159 0.07515 0.01592 0.13214 1.17448 0.81389 0.75102 0.56011 0.78169 0.88958 0.89079 0.01957 0.06193 0.08930 1.17441 0.81404 0.76065 0.54019 0.91657 0.84250 0.84869 0.01671 0.09882 0.20009 1.17440 0.81406 0.75649 0.54339 0.89448 0.88317 0.83347 -0.00269 0.21152 0.16203 1.17442 0.81415 0.75753 0.52781 0.89206 0.86751 0.84276 0.00625 0.19390 0.14692 1.17442 0.81416 0.75729 0.52351 0.89821 0.85662 0.84689 0.05811 0.09687 0.18453 1.17438 0.81431 0.75268 0.67536 0.97268 0.67916 0.97498 0.19615 0.06236 0.19530 1.17444 0.81416 0.75956 0.52841 0.92426 0.84580 0.82556 0.15043 0.09015 0.10341 0.50483 0.20296 0.50908 0.22044 0.50787 0.21044 0.50360 0.19380 0.50479 0.19477 0.50613 0.20255 0.51412 0.24465 0.51421 0.24544 0.51244 0.25040 0.50968 0.24644 0.50903 0.23965 0.51468 0.24942 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 S O O O O C C C C C C C C C C C H H H H H H H H H H H H 0.874099 -0.553978 -0.518647 -0.277656 -0.231294 -0.187603 -0.486764 -0.469380 0.325440 -0.032362 -0.212666 -0.270312 -0.223301 -0.210604 -0.497365 -0.216199 0.292212 0.270486 0.281683 0.302597 0.300441 0.291316 0.241235 0.240352 0.237166 0.243882 0.251318 0.235902 0.00000 2.31156657e-01 -1.81442395e+00 1.72116267e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5875 -4.6118 4.3748 6.3838 -79.0196 -101.7776 -105.6837 6.4889 -2.7007 5.4208 16.4740 -6.2839 -10.1901 6.4889 -2.7007 5.4208 18.0689 -78.4818 23.2175 -27.2935 -34.3013 12.2388 6.0239 -11.6731 11.0749 13.1107 -2746.1428 -1437.4044 -706.5263 -201.8060 192.2718 -105.1950 -25.4665 132.0746 16.4360 -630.6257 -633.6678 -351.7366 36.6956 32.5345 -62.0019 0 -1124.1456458 3.365E-9 2.086E-5 12.2480329,-4.671957,-7.5760759,4.8243294,-2.0079313,4.0302085 C01 [X(C11H12O4S1)] 0.2311567 -1.814424 1.7211627 @ -0.000045597 0.000044053 0.000000911 0.000010516 -0.000061594 -0.000022849 -0.000015457 0.000000166 0.000045826 -0.000061831 -0.000021351 0.000002302 -0.000016680 0.000000462 0.000003152 0.000024913 0.000016859 -0.000075249 -0.000019271 -0.000001474 0.000030390 -0.000001309 0.000011096 0.000016170 0.000079836 0.000002508 -0.000013190 0.000031661 -0.000021456 0.000003883 0.000008810 0.000007373 0.000004175 -0.000000323 0.000012299 0.000013996 -0.000001557 -0.000000366 -0.000001052 0.000002002 -0.000008177 -0.000018906 -0.000000184 0.000035776 0.000038878 -0.000001944 0.000001918 -0.000002539 -0.000002879 0.000002177 -0.000010754 0.000002720 0.000003507 0.000005796 0.000011230 -0.000010954 0.000008536 -0.000002526 -0.000000715 0.000006341 -0.000006896 -0.000001319 -0.000000951 0.000000200 -0.000001353 -0.000010043 -0.000000627 0.000003777 -0.000005320 -0.000002289 -0.000001130 -0.000001043 0.000008907 -0.000003882 0.000001371 0.000005208 -0.000005588 -0.000012973 -0.000003654 -0.000005122 -0.000001129 -0.000002978 0.000002509 -0.000005727 228.18029999999987 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6s7;s4s5s6;s1;s10;s10;s11;s12;s4;s13s14;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000093518 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18029999999987 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6s7;s4s5s6;s1;s10;s10;s11;s12;s4;s13s14;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18809.inp" -scrdir="/scratch/" chk=000093518-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093518 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000140 0.000047 0.087289 0.032787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.338657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.1500518609 192 444 192 63 63 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 0 228.18029999999987 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6s7;s4s5s6;s1;s10;s10;s11;s12;s4;s13s14;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643921 0.000000 1.627690 2.844072 0.000000 4.128362 5.172265 4.552195 0.000000 3.120266 4.649769 3.231160 2.331589 0.000000 1.940875 2.805217 2.908063 2.373348 2.446145 0.000000 2.937977 3.054891 4.246477 2.989228 3.710883 1.538702 0.000000 2.903724 3.042031 3.748121 2.879057 3.801735 1.534129 1.523383 0.000000 2.884268 4.150345 3.331268 1.396083 1.252025 1.489802 2.652614 2.660728 0.000000 1.898414 2.837628 2.886481 4.921216 3.361232 3.104798 3.809466 4.391873 3.592691 0.000000 2.851972 4.113671 3.219625 5.137155 3.097254 3.842233 4.791860 5.296003 3.797369 1.403963 0.000000 2.825802 3.025539 4.065885 5.848271 4.582238 3.918634 4.123614 4.982308 4.639683 1.404349 2.482923 0.000000 4.160755 5.217636 4.589063 6.236957 4.210777 5.090861 5.843061 6.549206 4.981198 2.405997 1.414321 2.844197 0.000000 4.145348 4.422012 5.214574 6.828205 5.387459 5.148618 5.314063 6.301019 5.643416 2.409728 2.849839 1.414646 2.458700 0.000000 5.310436 6.527247 5.494967 1.485898 2.735522 3.745335 4.415628 4.349605 2.435599 5.857191 5.750304 6.867501 6.707131 7.676401 0.000000 4.668080 5.340046 5.423168 6.992430 5.229592 5.631493 6.059281 6.974061 5.781644 2.771564 2.454687 2.451298 1.415559 1.414999 7.600619 0.000000 2.936618 2.566582 4.450731 4.046582 4.419438 2.245619 1.094643 2.234124 3.521640 3.608357 4.800995 3.573629 5.742844 4.775280 5.449804 5.728477 0.000000 3.866376 4.118812 5.117908 2.758127 3.893527 2.242611 1.092851 2.272068 2.825079 4.463976 5.287576 4.735633 6.215559 5.757003 4.033503 6.414796 1.862970 0.000000 3.820083 4.101461 4.400620 2.547898 4.038207 2.235055 2.270775 1.091769 2.835684 5.298353 6.052014 5.981174 7.318626 7.260626 3.907195 7.842336 3.154394 2.603558 0.000000 2.876998 2.538172 3.643657 3.913628 4.541992 2.238442 2.233033 1.094737 3.530204 4.560327 5.596959 5.051499 6.873023 6.441909 5.362159 7.228769 2.488232 3.154968 1.864635 0.000000 2.962236 4.465587 2.833561 4.771866 2.526058 3.788714 4.999515 5.250813 3.450017 2.174116 1.092947 3.461709 2.200393 3.942381 5.230152 3.458255 5.214446 5.482064 5.867718 5.600627 0.000000 2.911223 2.505707 4.324617 6.053640 5.142183 3.933946 3.836328 4.691975 4.946508 2.172457 3.460498 1.094873 3.937901 2.203007 7.230492 3.457574 3.053412 4.538800 5.749875 4.606662 4.342864 0.000000 5.024459 6.205698 5.209896 6.718171 4.567379 5.862094 6.717612 7.364865 5.520398 3.403573 2.173451 3.939029 1.094867 3.449728 6.970758 2.181970 6.717883 7.019777 8.051366 7.744613 2.535771 5.032602 0.000000 5.000901 4.991468 6.162791 7.670838 6.393328 5.951561 5.890216 6.971553 6.553711 3.407783 3.944768 2.175817 3.450401 1.094994 8.562519 2.182352 5.208086 6.291923 7.958725 7.057753 5.037294 2.541458 4.353554 0.000000 6.153444 7.227468 6.391668 2.059512 3.800180 4.431875 4.849914 4.725589 3.313663 6.806689 6.794222 7.740513 7.743888 8.576902 1.098637 8.573546 5.921028 4.321496 4.077982 5.754841 6.310847 8.013058 8.028257 9.411365 0.000000 5.531559 6.809982 5.834140 2.133898 2.723973 4.092811 4.688713 4.940765 2.729662 5.712838 5.461373 6.656595 6.226076 7.285974 1.102711 7.089051 5.632380 4.206653 4.672053 5.973578 5.018168 7.128838 6.408456 8.153083 1.817351 0.000000 5.412100 6.752248 5.264278 2.131149 2.713168 4.098297 5.053392 4.752336 2.721726 6.037668 5.778716 7.195327 6.787549 8.016158 1.102337 7.832476 6.068120 4.860053 4.307850 5.656297 5.076497 7.624747 6.950994 8.975101 1.817148 1.799296 0.000000 5.763420 6.390991 6.478972 7.929970 6.158509 6.684094 7.052105 8.029835 6.765687 3.867151 3.444223 3.441456 2.177645 2.176548 8.442654 1.095588 6.699425 7.333479 8.885695 8.302417 4.364789 4.365277 2.509292 2.509095 9.406523 7.839219 8.684501 0.000000 C11H12O4S 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 0 228.18029999999987 AuxInfo=1/0/N:15,16,13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(3,4)(5,6)(7,8)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1,13.1,14.1/rA:28SO1O1OO1CCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6s7;s4s5s6;s1;s10;s10;s11;s12;s4;s13s14;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7052774 0.3532041 0.2937786 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 7076 LenP2D= 22917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.08D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1123.52083690027 -1122.75474937393 0.766087526345 -1123.75679991865 -1.002050544723 -1123.17311482408 0.583685094575 -1124.04757954612 -0.874464722046 -1124.02864875698 0.018930789146 -1124.12580188400 -0.097153127023 -1124.14465123717 -0.018849353166 -1124.14524144718 -0.000590210011 -1124.14550956246 -0.000268115287 -1124.14553356881 -0.000024006346 -1124.14553604829 -0.000002479485 -1124.14571139303 -0.000175344737 -1124.14571146385 -0.000000070821 -1124.14571159917 -0.000000135318 -1124.14571168506 -0.000000085893 -1124.14571172965 -0.000000044590 -1124.14571173064 -0.000000000987 -1124.14571173073 -0.000000000090 -1124.14571173083 -0.000000000097 -1124.14571173082 0.000000000004 -1124.14571173082 0.000000000007 -1124.14571173 22 1.119678818862e+03 -5.138048690136e+03 1.646074107682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255489. 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= 18528 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= 9.34D-15 1.15D-09 XBig12= 2.85D+02 4.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 1.57D+02 3.23D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 6.85D-01 9.16D-02. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 3.84D-04 1.60D-03. 66 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 5.84D-08 1.89D-05. 10 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 5.10D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 1.83D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.483 15.929 151.089 -10.993 14.946 122.028 295.967 31.891 319.945 -31.995 70.152 281.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526S 2017-06-30T08:30:28.000+02:00 -88.28746 -18.82756 -18.78075 -18.75592 -18.75540 -10.05553 -9.98004 -9.96583 -9.95878 -9.93854 -9.93443 -9.93338 -9.93131 -9.93022 -9.92974 -9.92854 -7.87932 -5.89914 -5.89720 -5.89656 -1.02934 -0.96179 -0.95103 -0.86924 -0.82822 -0.80404 -0.71542 -0.70013 -0.68843 -0.65467 -0.60165 -0.57142 -0.56960 -0.55611 -0.51691 -0.49664 -0.47733 -0.46685 -0.44045 -0.43432 -0.42890 -0.42183 -0.41211 -0.41021 -0.39867 -0.38877 -0.38425 -0.37773 -0.35179 -0.34872 -0.33905 -0.33098 -0.32660 -0.31144 -0.29602 -0.27669 -0.25575 -0.25220 -0.24772 -0.24219 -0.23483 -0.22899 -0.22783 -0.07835 -0.07577 -0.06470 -0.05873 -0.01269 -0.00527 0.00823 0.03233 0.06499 0.07293 0.08256 0.09647 0.10380 0.10414 0.11669 0.11831 0.12735 0.13362 0.15001 0.15674 0.15935 0.16571 0.18060 0.19929 0.20503 0.21026 0.21371 0.22144 0.23060 0.24647 0.25120 0.25715 0.26079 0.26713 0.26898 0.28118 0.28731 0.30527 0.31728 0.32445 0.33227 0.33628 0.34244 0.35795 0.36138 0.36836 0.37846 0.38083 0.38510 0.39251 0.39994 0.40495 0.42743 0.43203 0.44058 0.45271 0.46864 0.48123 0.48721 0.50339 0.52835 0.56123 0.56966 0.57540 0.59726 0.59887 0.61988 0.64551 0.66348 0.68459 0.69232 0.71704 0.73131 0.74750 0.76577 0.77732 0.79834 0.80509 0.82137 0.82854 0.85543 0.88075 0.89457 0.89818 0.92352 0.94662 0.96094 0.96797 0.98747 1.00262 1.02674 1.03466 1.04165 1.06718 1.09175 1.10325 1.12056 1.15113 1.17357 1.22233 1.23915 1.25813 1.28988 1.31976 1.40719 1.46722 1.55065 1.64839 1.72792 5.08797 5.16756 5.18860 7.43619 22.26200 22.33171 22.48861 22.51310 22.51733 22.53593 22.59011 22.61213 22.62377 22.65538 22.75366 41.43037 41.45899 41.48368 41.54088 191.68618 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 S O O O O C C C C C C C C C C C H H H H H H H H H H H H 0.873621 -0.553982 -0.518490 -0.277666 -0.231279 -0.187274 -0.486805 -0.469380 0.325315 -0.032334 -0.212581 -0.270246 -0.223380 -0.210575 -0.497329 -0.216201 0.292205 0.270497 0.281677 0.302597 0.300451 0.291317 0.241267 0.240335 0.237162 0.243873 0.251298 0.235907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O C C C C C C C C C C C 0.873621 -0.553982 -0.518490 -0.277666 -0.231279 -0.187274 0.075896 0.114894 0.325315 -0.032334 0.087869 0.021072 0.017888 0.029760 0.235004 0.019706 0.00000 -4.42985955e-01 1.56832554e+00 -1.91108645e+00 1.80483197e+02 1.59285566e+01 1.51089452e+02 -1.09934510e+01 1.49461977e+01 1.22028333e+02 -0.0028 -0.0023 -0.0023 6.2826 8.7894 12.8441 24.3501 43.1917 50.7663 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 24.2684 43.1836 50.7157 79.8263 97.7333 120.9768 135.8330 148.8147 175.8356 207.2388 235.2808 241.3409 246.1083 256.3835 302.8877 312.5944 360.8115 396.1036 404.9718 443.8684 485.5390 517.8522 603.0805 640.2597 659.2301 688.2473 699.1444 757.2612 761.8698 775.3365 794.5980 848.4499 874.8957 906.8342 932.4356 934.1430 952.3933 959.2948 976.3744 983.1075 1003.0827 1008.0817 1049.9014 1062.6943 1079.5858 1089.7702 1095.9091 1111.9168 1145.6205 1172.1458 1172.8674 1182.2225 1192.9780 1308.1266 1320.1485 1383.6017 1403.9702 1422.8879 1429.5748 1436.7661 1452.1919 1454.7441 1463.2304 1577.5486 1603.0941 1630.5800 3008.9198 3100.2665 3106.3669 3113.8761 3136.0692 3148.7155 3154.3530 3159.2656 3170.3737 3186.6171 3211.3243 3229.6955 4.2055 5.3527 4.6527 3.2614 1.2918 4.7471 3.8685 6.5941 5.4932 5.6892 4.7730 3.6129 9.1840 3.4771 4.1334 5.8929 8.2571 6.9640 2.8415 8.1739 4.9174 6.3685 6.4698 3.5188 6.8109 2.2853 7.0374 3.0785 1.4870 1.4338 5.2842 1.2484 7.3176 7.9569 8.6661 1.4153 3.0267 1.3101 2.8146 1.9052 1.3374 4.4853 2.0580 1.2434 1.5837 2.5665 1.3388 1.2612 1.4287 1.2894 1.0613 1.1251 3.0015 1.3035 3.8878 8.3139 1.0857 1.2192 1.2392 2.2502 1.0497 2.0029 1.0521 5.7794 6.9335 10.6222 1.0292 1.0528 1.0586 1.1050 1.0859 1.0893 1.1052 1.0941 1.0991 1.0967 1.1172 1.1158 0.0015 0.0059 0.0071 0.0122 0.0073 0.0409 0.0421 0.0860 0.1001 0.1440 0.1557 0.1240 0.3277 0.1347 0.2234 0.3393 0.6333 0.6438 0.2746 0.9488 0.6830 1.0062 1.3864 0.8499 1.7439 0.6378 2.0267 1.0401 0.5085 0.5078 1.9657 0.5295 3.3001 3.8552 4.4393 0.7276 1.6175 0.7103 1.5809 1.0849 0.7929 2.6856 1.3365 0.8273 1.0876 1.7958 0.9474 0.9187 1.1047 1.0438 0.8602 0.9265 2.5168 1.3142 3.9921 9.3773 1.2609 1.4544 1.4921 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