Gaussian 09 GINC-KIMIK2121 CBGUSER 000148757 EM64L-G09RevD.01 22-Jul-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 176.14879999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.1,10.1/rA:22SOO1O1C3CC3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s7;s8;s1;s9s10;s6;s6;s7;s8;s11;s11;s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24222.inp" -scrdir="/scratch/" chk=000148757.chk nprocshared=8 mem=21GB #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 000148757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 2 3 4 11 6 6 7 8 13 14 9 15 10 16 12 20 12 21 17 18 19 22 1.6323 1.4488 1.4489 1.7746 1.4222 1.4914 1.3949 1.395 1.0966 1.0965 1.3949 1.0867 1.3949 1.0868 1.3949 1.0861 1.395 1.086 1.0916 1.0919 1.0917 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 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 2 2 2 3 3 4 1 6 6 7 2 2 2 5 5 13 5 5 9 5 5 10 7 7 12 8 8 12 1 1 1 17 17 18 9 9 10 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 3 4 11 4 11 11 6 7 8 8 5 13 14 13 14 14 9 15 15 10 16 16 12 20 20 12 21 21 17 18 19 18 19 19 10 22 22 109.4203 109.4321 96.6605 122.012 108.1596 108.1583 118.649 120.0002 120.0069 119.993 109.3942 109.5655 109.5709 110.505 110.5131 107.2617 120.0086 120.6809 119.3104 119.9984 120.6902 119.3113 119.996 120.0128 119.9912 120.001 120.0134 119.9856 108.9185 108.1226 108.9147 109.9886 110.8524 109.9847 120.003 119.9977 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 20 20 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 6 6 6 17 18 19 17 18 19 17 18 19 5 13 14 2 13 14 2 13 14 9 15 9 15 10 16 10 16 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 22 68.0473 -68.0406 -179.9975 60.5057 -179.9966 -60.5058 173.4978 -67.0045 52.4863 -52.4989 66.9988 -173.5104 179.9983 58.7172 -58.7073 -89.9781 30.7327 149.2994 90.0018 -149.2875 -30.7208 179.9904 0.1158 0.0106 -179.864 -179.9859 -0.1171 -0.0061 179.8627 -0.0076 -179.968 179.8688 -0.0917 -0.0015 179.9609 -179.8721 0.0903 0.0 -179.9783 179.9605 -0.0178 0.0045 179.9829 -179.9579 0.0204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4277 LenP2D= 14344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.00D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00706 0.00879 0.01398 0.01640 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02172 0.02192 0.06623 0.06644 0.06880 0.07091 0.08189 0.09529 0.11225 0.11869 0.13575 0.14738 0.15795 0.16000 0.16000 0.16000 0.16000 0.16012 0.16043 0.16093 0.19395 0.21752 0.22000 0.22008 0.22433 0.23575 0.24997 0.25963 0.28215 0.33274 0.34067 0.34231 0.34623 0.34638 0.34716 0.35186 0.35221 0.35269 0.35279 0.35520 0.39530 0.42209 0.42440 0.46465 0.46476 0.46735 0.49188 0.62894 0.96463 RFO step: Lambda=-1.46946851D-06. 1 2 3 0.00165224 0.00000149 0.00000000 0.00000095 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.53806 3.06421 3.06421 3.58310 2.83451 2.85287 2.68014 2.68014 2.08960 2.08959 2.66827 2.07203 2.66827 2.07203 2.67369 2.07013 2.67369 2.07013 2.07363 2.07574 2.07364 2.07069 1.91583 1.91583 1.63327 2.08886 1.92798 1.92798 1.96960 2.10096 2.10097 2.08117 1.82765 1.90138 1.90138 1.95473 1.95474 1.92057 2.10175 2.08593 2.09550 2.10175 2.08594 2.09550 2.09466 2.09369 2.09483 2.09466 2.09370 2.09483 1.84880 1.84999 1.84880 1.96975 1.96408 1.96974 2.09239 2.09540 2.09540 1.16503 -1.16498 -3.14157 1.04483 -3.14159 -1.04482 3.01090 -1.17551 0.92125 -0.92125 1.17552 -3.01090 3.14147 1.04755 -1.04779 -1.56348 0.49443 2.66180 1.56355 -2.66173 -0.49435 3.13117 -0.00953 0.00398 -3.13672 -3.13118 0.00953 -0.00399 3.13673 -0.00216 3.13700 3.13854 -0.00549 0.00218 -3.13699 -3.13853 0.00548 0.00030 3.13895 -3.13885 -0.00020 -0.00031 -3.13897 3.13886 0.00021 0.00039 -0.00040 -0.00040 0.00008 -0.00008 0.00006 0.00007 0.00007 0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00006 0.00002 0.00006 0.00002 0.00000 0.00005 0.00000 0.00001 0.00011 0.00011 -0.00025 -0.00018 0.00010 0.00010 0.00032 -0.00001 -0.00001 0.00002 -0.00012 0.00007 0.00007 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00004 0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00163 -0.00079 -0.00079 -0.00105 -0.00068 0.00068 0.00021 0.00021 0.00024 0.00024 0.00019 0.00016 0.00019 0.00016 0.00018 0.00012 0.00018 0.00012 0.00014 0.00023 0.00014 0.00015 0.00018 0.00017 0.00008 -0.00059 0.00017 0.00017 0.00045 0.00011 0.00010 -0.00020 -0.00033 0.00031 0.00031 -0.00019 -0.00019 0.00010 0.00012 -0.00030 0.00018 0.00012 -0.00030 0.00018 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00077 -0.00018 0.00078 -0.00042 -0.00034 -0.00042 -0.00010 0.00005 0.00005 -0.00026 0.00025 0.00000 0.00018 0.00000 -0.00018 0.00045 0.00026 0.00008 -0.00008 -0.00026 -0.00044 0.00000 0.00024 -0.00025 -0.00017 -0.00009 -0.00024 0.00016 0.00024 0.00008 0.00063 0.00043 0.00031 0.00011 -0.00064 -0.00043 -0.00032 -0.00010 -0.00025 -0.00036 -0.00005 -0.00016 0.00027 0.00037 0.00005 0.00015 0.00019 -0.00022 0.00030 -0.00011 -0.00020 0.00020 -0.00030 0.00011 0.00118 -0.00012 -0.00012 0.00042 -0.00012 -0.00026 -0.00003 -0.00003 -0.00011 -0.00011 -0.00021 -0.00004 -0.00021 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00011 -0.00002 -0.00011 -0.00009 0.00048 0.00048 -0.00086 -0.00048 0.00016 0.00016 0.00064 -0.00014 -0.00014 0.00028 -0.00032 0.00045 0.00046 -0.00034 -0.00034 0.00013 -0.00016 0.00014 0.00002 -0.00017 0.00014 0.00002 -0.00005 -0.00004 0.00009 -0.00005 -0.00005 0.00009 -0.00029 0.00003 -0.00029 0.00014 0.00020 0.00014 0.00015 -0.00008 -0.00007 0.00007 -0.00008 0.00000 -0.00003 0.00000 0.00003 0.00016 0.00019 0.00022 -0.00022 -0.00019 -0.00016 0.00000 0.00035 -0.00034 0.00014 0.00031 -0.00004 -0.00013 0.00004 -0.00031 -0.00085 -0.00014 -0.00058 0.00013 0.00087 0.00012 0.00060 -0.00014 0.00071 0.00066 0.00001 -0.00005 -0.00077 -0.00068 -0.00002 0.00008 -0.00087 0.00014 -0.00082 0.00019 0.00090 -0.00011 0.00080 -0.00020 0.00281 -0.00092 -0.00092 -0.00062 -0.00080 0.00042 0.00019 0.00018 0.00013 0.00013 -0.00002 0.00012 -0.00002 0.00011 0.00017 0.00010 0.00017 0.00010 0.00004 0.00020 0.00003 0.00006 0.00066 0.00065 -0.00078 -0.00107 0.00033 0.00033 0.00109 -0.00003 -0.00004 0.00007 -0.00065 0.00077 0.00077 -0.00053 -0.00053 0.00023 -0.00005 -0.00016 0.00020 -0.00005 -0.00016 0.00021 -0.00002 -0.00010 0.00012 -0.00002 -0.00011 0.00012 0.00048 -0.00015 0.00048 -0.00028 -0.00014 -0.00028 0.00005 -0.00003 -0.00003 -0.00018 0.00018 0.00000 0.00015 0.00000 -0.00015 0.00061 0.00045 0.00030 -0.00029 -0.00045 -0.00060 0.00000 0.00059 -0.00060 -0.00003 0.00022 -0.00029 0.00003 0.00028 -0.00023 -0.00021 0.00029 -0.00027 0.00024 0.00023 -0.00030 0.00029 -0.00025 0.00047 0.00030 -0.00004 -0.00020 -0.00050 -0.00031 0.00004 0.00022 -0.00068 -0.00008 -0.00051 0.00008 0.00069 0.00010 0.00050 -0.00009 3.54087 3.06329 3.06329 3.58248 2.83371 2.85329 2.68033 2.68033 2.08973 2.08973 2.66825 2.07215 2.66825 2.07215 2.67385 2.07022 2.67385 2.07022 2.07367 2.07594 2.07367 2.07074 1.91649 1.91648 1.63249 2.08779 1.92832 1.92831 1.97070 2.10093 2.10093 2.08124 1.82701 1.90215 1.90215 1.95420 1.95420 1.92080 2.10170 2.08577 2.09571 2.10170 2.08578 2.09571 2.09464 2.09359 2.09495 2.09464 2.09359 2.09495 1.84928 1.84985 1.84928 1.96947 1.96393 1.96947 2.09244 2.09537 2.09537 1.16484 -1.16480 -3.14157 1.04498 -3.14159 -1.04498 3.01151 -1.17506 0.92155 -0.92154 1.17507 -3.01150 3.14147 1.04815 -1.04838 -1.56351 0.49465 2.66152 1.56358 -2.66145 -0.49458 3.13096 -0.00924 0.00371 -3.13649 -3.13095 0.00923 -0.00370 3.13648 -0.00169 3.13730 3.13850 -0.00570 0.00168 -3.13731 -3.13850 0.00570 -0.00037 3.13888 -3.13936 -0.00011 0.00038 -3.13887 3.13936 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000088 0.005773 0.001653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471657e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 2 3 4 11 6 6 7 8 13 14 9 15 10 16 12 20 12 21 17 18 19 22 1.8723 1.6215 1.6215 1.8961 1.5 1.5097 1.4183 1.4183 1.1058 1.1058 1.412 1.0965 1.412 1.0965 1.4149 1.0955 1.4149 1.0955 1.0973 1.0984 1.0973 1.0958 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 6 6 7 2 2 2 5 5 13 5 5 9 5 5 10 7 7 12 8 8 12 1 1 1 17 17 18 9 9 10 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 3 4 11 4 11 11 6 7 8 8 5 13 14 13 14 14 9 15 15 10 16 16 12 20 20 12 21 21 17 18 19 18 19 19 10 22 22 109.769 109.769 93.5798 119.6831 110.4654 110.4653 112.85 120.3762 120.3766 119.242 104.7169 108.9413 108.9413 111.9979 111.9982 110.0406 120.4214 119.515 120.0635 120.4212 119.5153 120.0634 120.0149 119.9598 120.0251 120.0151 119.9599 120.0249 105.9286 105.9969 105.9284 112.8583 112.5333 112.8581 119.8849 120.0575 120.0573 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 11 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 20 20 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 6 6 6 17 18 19 17 18 19 17 18 19 5 13 14 2 13 14 2 13 14 9 15 9 15 10 16 10 16 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 66.7511 -66.7483 -179.9986 59.8641 -179.9998 -59.864 172.512 -67.3519 52.7839 -52.7838 67.3523 -172.5119 179.9931 60.0204 -60.0338 -89.5806 28.3286 152.5102 89.585 -152.5059 -28.3243 179.403 -0.5459 0.228 -179.7209 -179.4036 0.5462 -0.2286 179.7212 -0.1236 179.7366 179.8249 -0.3148 0.1249 -179.7365 -179.8246 0.3139 0.0173 179.8489 -179.8429 -0.0113 -0.018 -179.8495 179.8434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.1,10.1/rA:22SOO1O1C3CC3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s7;s8;s1;s9s10;s6;s6;s7;s8;s11;s11;s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632304 0.000000 1.448775 2.517134 0.000000 1.448887 2.517405 2.534500 0.000000 3.918157 2.378213 4.479809 4.480057 0.000000 2.629313 1.422246 3.157008 3.157234 1.491431 0.000000 4.720471 3.215555 5.553347 4.971784 1.394942 2.500140 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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 0.74094 1.22754 0.97469 1.00705 1.18602 0.29878 1.79686 1.80092 1.80083 0.20926 0.20722 0.20807 0.70529 0.76111 0.76099 0.44716 0.21129 0.43735 1.13236 0.85931 0.93622 0.94840 0.96715 1.34555 1.14079 0.23384 0.50579 0.39163 1.13256 0.85903 0.96019 1.01423 1.18275 1.00311 1.21789 0.43483 0.30120 0.44234 1.13256 0.85903 0.96021 1.01424 1.18268 1.00319 1.21778 0.43483 0.30133 0.44229 1.17433 0.81395 0.75854 0.34512 0.88719 0.93315 0.79749 -0.16515 -0.22427 0.18065 1.17427 0.81413 0.74098 0.69260 0.84260 1.00296 0.80309 0.06077 0.21995 0.08616 1.17437 0.81402 0.75570 0.53199 0.91696 0.93959 0.77331 0.10001 0.16138 0.22448 1.17437 0.81402 0.75569 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AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.1,10.1/rA:22SOO1O1C3CC3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s7;s8;s1;s9s10;s6;s6;s7;s8;s11;s11;s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872262 0.000000 1.621510 2.861522 0.000000 1.621509 2.861522 2.804042 0.000000 4.118505 2.383174 4.745086 4.744966 0.000000 2.817142 1.499958 3.404847 3.404820 1.509673 0.000000 4.930806 3.221339 5.848743 5.229195 1.418271 2.540873 0.000000 4.930948 3.221387 5.229507 5.848749 1.418271 2.540879 2.447082 0.000000 6.234099 4.438589 7.109803 6.609023 2.456264 3.839386 1.411986 2.826138 0.000000 6.234215 4.438628 6.609342 7.109745 2.456263 3.839388 2.826134 1.411987 2.449178 0.000000 1.896096 2.746607 2.893864 2.893861 5.090728 4.164638 5.746005 5.746146 6.862555 6.862680 0.000000 6.794778 4.937836 7.437601 7.437401 2.837885 4.347510 2.448301 2.448303 1.414855 1.414855 7.359462 0.000000 2.992370 2.132922 3.759390 3.008668 2.180004 1.105767 2.704614 3.427692 4.096299 4.606255 4.505670 4.873590 0.000000 2.992491 2.132920 3.008819 3.759531 2.180006 1.105765 3.427702 2.704609 4.606268 4.096298 4.505740 4.873598 1.812030 0.000000 4.789128 3.322341 5.898896 4.755465 2.178528 2.744064 1.096473 3.439888 2.178792 3.922602 5.640321 3.442425 2.492451 3.752881 0.000000 4.789394 3.322431 4.755914 5.899048 2.178532 2.744078 3.439890 1.096473 3.922606 2.178791 5.640584 3.442426 3.752873 2.492442 4.344189 0.000000 2.437478 2.824987 3.773686 3.020421 5.001349 4.255486 5.393055 5.792464 6.449466 6.787277 1.097320 7.078961 4.485269 4.839962 5.172910 5.889838 0.000000 2.439196 3.730314 3.136370 3.136371 6.106965 5.061445 6.772312 6.772478 7.926975 7.927124 1.098433 8.447302 5.300277 5.300373 6.597796 6.598106 1.829507 0.000000 2.437476 2.824984 3.020423 3.773683 5.001420 4.255498 5.792434 5.393273 6.787288 6.449702 1.097321 7.079094 4.839913 4.485306 5.889692 5.173224 1.825131 1.829506 0.000000 6.985590 5.254712 7.989693 7.186092 3.447518 4.716213 2.176843 3.921599 1.095464 3.442301 7.540243 2.180127 4.797492 5.558325 2.508347 5.018067 7.001344 8.585995 7.546959 0.000000 6.985774 5.254769 7.186504 7.989702 3.447517 4.716219 3.921595 2.176844 3.442300 1.095464 7.540444 2.180124 5.558311 4.797491 5.018064 2.508346 7.547007 8.586237 7.001657 4.348149 0.000000 7.859322 5.993690 8.503081 8.502864 3.933642 5.443271 3.441263 3.441264 2.180721 2.180719 8.330904 1.095761 5.949367 5.949375 4.347844 4.347842 8.008761 9.425897 8.008907 2.511835 2.511828 0.000000 2.0015759 0.3445504 0.3306090 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4238 LenP2D= 14025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.080459677271 -933.119949238501 -0.039489561231 -933.428834587756 -0.308885349255 -932.674865115390 0.753969472367 -933.504866208006 -0.830001092617 -933.582060929465 -0.077194721459 -933.583709039373 -0.001648109907 -933.583890953396 -0.000181914023 -933.583898560990 -0.000007607594 -933.583899753653 -0.000001192663 -933.583863629623 0.000036124030 -933.583863679107 -0.000000049484 -933.583863753745 -0.000000074638 -933.583863866981 -0.000000113236 -933.583863885037 -0.000000018056 -933.583863886196 -0.000000001159 -933.583863886290 -0.000000000094 -933.583863886280 0.000000000010 -933.583863886295 -0.000000000015 -933.583863886 19 9.319328049276e+02 -3.817879133157e+03 1.141829884000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03008080e+00 3.08584028e-04 -1.04732887e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013124328 0.000173689 -0.106417487 -0.068576563 0.000018213 -0.045835348 0.049806802 -0.155396924 0.080450290 0.049759390 0.155192201 0.080466565 0.012748844 -0.000065988 0.001325903 -0.015002352 0.000034792 0.033900021 -0.000345912 0.010831451 0.000030439 -0.000334279 -0.010804479 0.000022841 -0.004811298 0.010568808 -0.001858919 -0.004800700 -0.010500161 -0.001851227 0.006429850 -0.000062823 -0.040297569 -0.011950059 -0.000037601 -0.004111952 0.001346815 0.007155536 0.003583737 0.001352349 -0.007196227 0.003596915 0.004560857 0.004819890 0.001512807 0.004534354 -0.004759863 0.001504214 -0.001974531 0.003176697 -0.002058316 0.005042158 0.000001253 0.001725810 -0.001943592 -0.003100120 -0.002020870 -0.003112832 0.005601750 -0.000853027 -0.003136253 -0.005646067 -0.000859813 -0.006468721 -0.000004028 -0.001955016 0.155396924 0.036665631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.662027704221 -933.662042320357 -0.000014616136 -933.661905890358 0.000136429999 -933.662049552869 -0.000143662511 -933.662059753395 -0.000010200526 -933.662059798893 -0.000000045498 -933.662059804959 -0.000000006067 -933.662059805097 -0.000000000138 -933.662059805226 -0.000000000129 -933.662059805283 -0.000000000056 -933.662059805269 0.000000000014 -933.662059805 11 9.300267806938e+02 -3.737575609287e+03 1.103465900570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312409 -18.806517 -18.782298 -18.782296 -9.963113 -9.962800 -9.930033 -9.918968 -9.918440 -9.918410 -9.917521 -9.917490 -7.903415 -5.923057 -5.921966 -5.920543 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1.115698 1.156278 1.226008 1.267653 1.290686 1.363662 1.411940 1.484764 1.649858 5.030099 5.039667 5.113641 7.202985 22.289563 22.495927 22.509204 22.541382 22.585235 22.643418 22.656351 22.764170 41.390211 41.391547 41.468040 191.421514 121.098404 29.118645 29.118846 29.119150 15.953763 15.958036 15.955295 15.956312 15.953727 15.956299 15.956010 15.956112 18.407003 17.470108 17.475067 17.476622 2.574575 2.660045 2.873519 1.521396 1.859988 1.649534 1.608770 1.801769 2.519293 1.432694 1.503801 1.654166 1.209230 1.954468 1.537173 1.230663 1.355249 1.318258 2.004532 1.254467 1.418788 1.424623 1.935346 1.192290 1.488997 1.375983 2.222806 2.143788 2.129171 2.311092 2.085738 1.487824 1.343951 3.300577 2.766587 1.883649 1.384641 2.603005 2.920116 1.791513 1.373362 1.208202 1.467833 1.281903 1.161411 1.178193 1.142644 1.263353 1.339915 1.364678 1.422096 1.382594 0.993415 1.263014 1.187287 1.340488 1.275821 1.133418 1.610515 1.219628 1.857069 1.308205 1.309651 2.208603 1.331913 1.926935 1.864112 1.539163 1.737369 1.728749 1.768235 2.132115 1.756517 2.427727 2.481982 1.795625 2.070759 2.297953 2.538309 2.732574 2.220451 2.123752 2.927848 2.755689 2.082084 2.396179 2.454033 2.665688 2.448110 2.725665 2.703906 2.643601 2.653607 2.916556 2.678133 2.862313 2.957374 2.964262 2.983929 2.911264 3.063978 2.892045 3.069102 2.761545 2.606189 2.693390 2.610230 2.817721 2.598646 2.817393 3.109527 2.826473 4.671533 4.186717 3.294566 4.969950 13.837697 13.878882 13.805918 29.679511 57.408660 57.395305 57.409715 57.406490 57.398675 57.386735 57.395143 57.381262 105.857880 105.857003 105.849553 495.183734 9.300267806938D+02 PT620.500S 2017-07-22T20:02:45.000+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 S O O O C C C C C C C C H H H H H H H H H H 1.218637 -0.461030 -0.548134 -0.548132 0.498992 -0.437511 -0.391814 -0.391854 -0.227382 -0.227404 -0.767786 -0.233850 0.240595 0.240636 0.245974 0.245944 0.279176 0.276780 0.279138 0.235645 0.235669 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31241 -18.80652 -18.78230 -18.78230 -9.96311 -9.96280 -9.93003 -9.91897 -9.91844 -9.91841 -9.91752 -9.91749 -7.90342 -5.92306 -5.92197 -5.92054 -0.99707 -0.91893 -0.89516 -0.78873 -0.73491 -0.70426 -0.68604 -0.62966 -0.58771 -0.55817 -0.53620 -0.48038 -0.47177 -0.44594 -0.44253 -0.43237 -0.42256 -0.41107 -0.39604 -0.38598 -0.38145 -0.37599 -0.35365 -0.33043 -0.31783 -0.31113 -0.26865 -0.26471 -0.26084 -0.25505 -0.24165 -0.23558 -0.23481 -0.12171 -0.06484 -0.04858 -0.04829 -0.01641 0.01457 0.05807 0.08398 0.09043 0.09706 0.11420 0.12334 0.13010 0.13911 0.14351 0.14542 0.15335 0.16183 0.17665 0.21309 0.22100 0.22319 0.22651 0.23870 0.25462 0.26369 0.27638 0.29556 0.29795 0.32251 0.33657 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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 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 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 0.74109 1.22731 0.97800 1.00544 1.17413 0.51225 1.79592 1.79628 1.79743 0.21041 0.20799 0.20920 0.66853 0.70280 0.70382 0.51645 0.25723 0.44602 1.13275 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0.25388 0.51553 0.25388 0.51548 0.25222 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 S O O O C C C C C C C C H H H H H H H H H H 1.049703 -0.412599 -0.520781 -0.520783 0.465936 -0.430682 -0.365176 -0.365182 -0.221755 -0.221754 -0.729539 -0.227822 0.234774 0.234773 0.239111 0.239109 0.289328 0.280543 0.289328 0.230582 0.230582 0.232305 0.00000 -9.85682772e-01 2.60808964e-04 -1.25674522e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5054 0.0007 -3.1943 4.0596 -76.5903 -78.7163 -76.6845 0.0030 -13.3325 -0.0008 0.7400 -1.3859 0.6459 0.0030 -13.3325 -0.0008 -122.0850 -0.0011 -4.8914 -62.1154 0.0156 -75.4618 -5.4347 -0.0031 -5.3430 -0.0101 -3449.1441 -460.9767 -336.5700 0.0668 -140.7292 0.0301 -0.0049 -20.7576 -0.0114 -732.5363 -651.9117 -140.1976 -0.0152 -11.7394 0.0089 0 -933.6620598 2.638E-9 1.22E-4 0.5502002,-1.0303844,0.4801842,0.0021969,-9.9124023,-0.0006043 C01 [X(C8H10O3S1)] -0.9856828 0.0002608 -1.2567452 @ 0.000493413 -0.000001877 0.000335972 -0.000397065 0.000000555 0.000017559 -0.000023431 0.000416127 -0.000079311 -0.000023539 -0.000414697 -0.000078985 0.000008789 -0.000000507 -0.000066181 0.000159145 0.000000175 -0.000051293 -0.000087701 0.000068497 0.000008837 -0.000088085 -0.000067941 0.000010706 0.000043637 0.000013008 -0.000019375 0.000043978 -0.000012938 -0.000021110 -0.000139059 -0.000000688 -0.000099634 -0.000031558 -0.000000028 0.000028759 -0.000049657 0.000028759 0.000010483 -0.000049630 -0.000029173 0.000010792 0.000033955 0.000015834 0.000003083 0.000034267 -0.000015662 0.000002817 0.000012530 0.000003933 -0.000004861 0.000053260 0.000000156 0.000019350 0.000012555 -0.000003534 -0.000004844 0.000002378 0.000028214 -0.000007875 0.000002415 -0.000028306 -0.000007508 -0.000010596 0.000000092 -0.000007382 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.1,10.1/rA:22SOO1O1C3CC3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s7;s8;s1;s9s10;s6;s6;s7;s8;s11;s11;s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000148757 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.1,10.1/rA:22SOO1O1C3CC3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s7;s8;s1;s9s10;s6;s6;s7;s8;s11;s11;s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32436.inp" -scrdir="/scratch/" chk=000148757-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 000148757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000491 0.000121 0.013480 0.004859 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.743114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.4208502995 148 340 148 49 49 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 22 22 22 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 0 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.1,10.1/rA:22SOO1O1C3CC3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s7;s8;s1;s9s10;s6;s6;s7;s8;s11;s11;s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872263 0.000000 1.621510 2.861522 0.000000 1.621509 2.861522 2.804043 0.000000 4.118506 2.383174 4.745086 4.744967 0.000000 2.817142 1.499957 3.404847 3.404820 1.509674 0.000000 4.930806 3.221339 5.848743 5.229195 1.418271 2.540873 0.000000 4.930948 3.221386 5.229506 5.848749 1.418270 2.540878 2.447082 0.000000 6.234100 4.438589 7.109803 6.609023 2.456264 3.839386 1.411987 2.826138 0.000000 6.234216 4.438628 6.609342 7.109746 2.456262 3.839388 2.826135 1.411987 2.449178 0.000000 1.896095 2.746608 2.893863 2.893861 5.090729 4.164638 5.746005 5.746146 6.862555 6.862681 0.000000 6.794778 4.937836 7.437601 7.437401 2.837885 4.347510 2.448301 2.448303 1.414855 1.414854 7.359463 0.000000 2.992371 2.132922 3.759390 3.008669 2.180004 1.105767 2.704614 3.427692 4.096299 4.606255 4.505670 4.873590 0.000000 2.992491 2.132920 3.008818 3.759531 2.180006 1.105765 3.427702 2.704609 4.606269 4.096298 4.505739 4.873598 1.812029 0.000000 4.789127 3.322340 5.898895 4.755465 2.178528 2.744064 1.096472 3.439888 2.178792 3.922602 5.640320 3.442425 2.492451 3.752880 0.000000 4.789394 3.322430 4.755913 5.899048 2.178532 2.744078 3.439890 1.096472 3.922606 2.178791 5.640584 3.442426 3.752873 2.492442 4.344188 0.000000 2.437478 2.824988 3.773686 3.020422 5.001350 4.255486 5.393055 5.792464 6.449466 6.787278 1.097320 7.078961 4.485270 4.839962 5.172910 5.889838 0.000000 2.439196 3.730315 3.136370 3.136371 6.106966 5.061445 6.772312 6.772477 7.926976 7.927124 1.098433 8.447303 5.300278 5.300372 6.597796 6.598106 1.829507 0.000000 2.437476 2.824984 3.020422 3.773683 5.001419 4.255497 5.792434 5.393273 6.787288 6.449702 1.097321 7.079094 4.839913 4.485305 5.889692 5.173224 1.825131 1.829505 0.000000 6.985590 5.254711 7.989692 7.186091 3.447517 4.716213 2.176843 3.921599 1.095463 3.442301 7.540243 2.180127 4.797492 5.558325 2.508347 5.018067 7.001344 8.585995 7.546958 0.000000 6.985775 5.254770 7.186504 7.989703 3.447517 4.716220 3.921596 2.176845 3.442300 1.095464 7.540445 2.180124 5.558312 4.797492 5.018064 2.508347 7.547008 8.586237 7.001657 4.348149 0.000000 7.859323 5.993690 8.503081 8.502865 3.933642 5.443271 3.441264 3.441264 2.180721 2.180719 8.330905 1.095761 5.949367 5.949375 4.347844 4.347842 8.008762 9.425897 8.008907 2.511835 2.511828 0.000000 C8H10O3S 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 0 176.14879999999994 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,3,4,2,1/E:(3,4)(5,6)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.1,10.1/rA:22SOO1O1C3CC3C3C3C3CC3HHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s7;s8;s1;s9s10;s6;s6;s7;s8;s11;s11;s11;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0015759 0.3445504 0.3306089 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= 4656 NPrTT= 23286 LenC2= 4238 LenP2D= 14025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -933.121651984497 -932.904547663341 0.217104321156 -933.036284642803 -0.131736979461 -932.869714209682 0.166570433121 -933.654001676139 -0.784287466457 -933.656401846504 -0.002400170365 -933.661639682865 -0.005237836360 -933.661999304901 -0.000359622036 -933.662038465204 -0.000039160303 -933.662042358121 -0.000003892917 -933.662047172213 -0.000004814093 -933.662060883121 -0.000013710908 -933.662061030156 -0.000000147035 -933.662060871887 0.000000158269 -933.662061083001 -0.000000211115 -933.662061124493 -0.000000041492 -933.662061125834 -0.000000001341 -933.662061126190 -0.000000000355 -933.662061126251 -0.000000000061 -933.662061126242 0.000000000009 -933.662061126 20 9.300267697224e+02 -3.737575551919e+03 1.103465870771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 4.54D+02 1.43D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 2.76D+02 4.64D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 9.43D-01 2.09D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 1.23D-03 3.72D-03. 47 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 1.56D-07 7.27D-05. 8 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 9.91D-12 3.48D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 2.44D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.086 0.001 118.327 9.743 -0.001 82.271 334.266 0.005 298.727 54.513 -0.008 153.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720S 2017-07-22T20:06:13.000+02:00 -88.31241 -18.80652 -18.78230 -18.78230 -9.96311 -9.96280 -9.93003 -9.91897 -9.91844 -9.91841 -9.91752 -9.91749 -7.90342 -5.92306 -5.92197 -5.92054 -0.99707 -0.91893 -0.89516 -0.78873 -0.73491 -0.70426 -0.68604 -0.62966 -0.58771 -0.55817 -0.53620 -0.48038 -0.47177 -0.44594 -0.44253 -0.43237 -0.42256 -0.41107 -0.39604 -0.38598 -0.38145 -0.37599 -0.35365 -0.33043 -0.31783 -0.31113 -0.26865 -0.26471 -0.26084 -0.25505 -0.24165 -0.23558 -0.23481 -0.12171 -0.06484 -0.04858 -0.04829 -0.01641 0.01458 0.05807 0.08398 0.09042 0.09706 0.11420 0.12334 0.13010 0.13911 0.14351 0.14542 0.15335 0.16183 0.17665 0.21309 0.22100 0.22319 0.22651 0.23870 0.25462 0.26368 0.27637 0.29556 0.29795 0.32251 0.33657 0.34378 0.35190 0.35715 0.36133 0.37875 0.39478 0.39655 0.41920 0.42376 0.43699 0.44689 0.47305 0.47931 0.51166 0.52894 0.56895 0.59921 0.60063 0.61343 0.62004 0.64515 0.65413 0.68044 0.68819 0.72303 0.73118 0.74041 0.74715 0.76981 0.82059 0.82587 0.86044 0.89353 0.90774 0.90842 0.95224 0.97778 1.02410 1.02426 1.02868 1.03816 1.07649 1.10657 1.11570 1.15628 1.22601 1.26765 1.29069 1.36366 1.41194 1.48476 1.64986 5.03010 5.03967 5.11364 7.20298 22.28956 22.49593 22.50920 22.54138 22.58523 22.64342 22.65635 22.76417 41.39021 41.39155 41.46804 191.42151 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 S O O O C C C C C C C C H H H H H H H H H H 1.049703 -0.412598 -0.520779 -0.520781 0.465926 -0.430684 -0.365172 -0.365178 -0.221756 -0.221755 -0.729543 -0.227819 0.234774 0.234773 0.239110 0.239108 0.289329 0.280544 0.289329 0.230582 0.230582 0.232304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 1.049703 -0.412598 -0.520779 -0.520781 0.465926 0.038864 -0.126062 -0.126070 0.008827 0.008827 0.129658 0.004485 0.00000 9.79824816e-01 7.49947316e-05 1.26131766e+00 1.87086330e+02 6.98148854e-04 1.18326612e+02 9.74270532e+00 -1.12445914e-03 8.22708642e+01 -9.0846 -5.4125 -0.0025 -0.0023 -0.0020 6.3804 12.8882 24.0117 42.5353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.1594 23.2694 42.5223 61.6099 124.8633 142.6305 190.6216 217.3836 267.2887 294.0666 327.7671 348.6058 361.1462 400.5275 470.5655 510.6807 595.6351 603.8108 616.0003 700.4866 761.6765 814.9445 835.3673 853.2200 878.4279 908.4023 933.1942 971.0360 978.5518 990.4283 997.3811 999.8246 1025.2947 1036.7187 1089.7780 1173.5931 1181.0613 1186.8810 1224.3705 1314.1538 1324.1458 1340.0201 1388.2704 1414.0423 1418.7664 1440.6408 1482.7633 1484.4049 1594.6691 1612.7271 2995.4728 3041.8103 3062.8348 3125.5205 3128.6754 3139.6484 3152.1675 3167.3602 3191.0327 3198.4650 6.0452 4.4673 4.6224 4.4592 7.1883 1.0296 4.1030 4.7690 4.8839 6.1334 2.5282 10.1240 8.1592 2.7989 4.5502 5.8021 5.7898 7.8937 6.3539 1.7575 1.9579 4.4573 9.9903 1.2472 4.6479 2.9395 1.5401 1.5601 1.3917 6.1585 1.3778 1.3370 2.1893 1.9417 1.4995 1.0571 1.0837 1.1114 2.6380 1.1343 1.2770 1.2874 8.8002 1.0518 1.0505 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