Gaussian 09 GINC-KIMIK2031 CBGUSER 000141172 EM64L-G09RevD.01 14-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 412.4800440000001 0 1 AuxInfo=1/0/N:13,10,11,12,7,8,9,4,5,6,1,2,3/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:2.4,3.4,4.4,5.1,6.1,7.1/rA:13SSSSSSS1S1S1P4P4P4P/rB:;;;;;;;;s1s2s4s7;s1s3s5s8;s2s3s6s9;s4s5s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13305.inp" -scrdir="/scratch/" chk=000141172.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141172 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 32 32 32 32 32 32 32 31 31 31 31 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 30.9737634 30.9737634 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 10 12 11 12 10 13 11 13 12 13 10 11 12 2.1038 2.1039 2.1038 2.1037 2.1038 2.1038 2.1009 2.0537 2.1009 2.0539 2.1009 2.0537 1.9849 1.9848 1.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 10 11 12 1 1 1 2 2 4 1 1 1 3 3 5 2 2 2 3 3 6 4 4 5 1 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 12 12 13 13 13 2 4 7 4 7 7 3 5 8 5 8 8 3 6 9 6 9 9 5 6 6 110.3647 110.3683 110.3729 111.8734 111.8436 111.8483 108.2578 108.7053 110.3782 108.6987 110.3793 110.3629 108.2727 108.7176 110.3664 108.6947 110.3467 110.3849 108.278 108.7137 110.3665 108.6914 110.352 110.3813 108.8493 108.8483 108.8934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 12 12 12 10 10 10 12 12 12 11 11 11 13 13 13 10 10 13 13 13 11 11 13 13 13 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 11 11 11 10 10 10 12 12 12 11 11 11 12 12 12 10 10 10 13 13 11 11 11 13 13 12 12 12 13 13 2 4 7 3 5 8 1 4 7 3 6 9 1 5 8 2 6 9 1 2 7 5 6 1 3 8 4 6 2 3 9 4 5 60.4002 -57.5116 -178.6876 -60.3854 57.5367 178.7403 -60.3981 57.518 178.6905 60.3778 -57.5412 -178.7379 60.3571 -57.5797 -178.7565 -60.3561 57.5771 178.7507 58.8164 -58.8156 -179.9982 -59.2807 59.2796 -58.8393 58.8151 179.9684 59.2813 -59.2508 58.841 -58.8158 -179.9713 -59.2796 59.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 13 13 13 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= 8515 NPrTT= 34190 LenC2= 6242 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.14D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03673 0.03675 0.03891 0.04773 0.05238 0.05240 0.09235 0.09403 0.09406 0.11753 0.12539 0.12844 0.12860 0.13473 0.14456 0.14464 0.14706 0.19542 0.19545 0.24611 0.24640 0.24640 0.24798 0.24817 0.24836 0.24850 0.24926 0.25767 0.28655 0.28664 0.29904 0.36381 0.36394 RFO step: Lambda=-1.24843884D-06. 1 2 0.00062922 0.00000013 0.00000090 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 4.38079 4.38151 4.38080 4.38153 4.38135 4.38092 4.37517 4.35734 4.37521 4.35734 4.37555 4.35669 3.88750 3.88748 3.88758 1.94093 1.94031 1.94094 1.96835 1.96871 1.96875 1.89746 1.88888 1.91719 1.88883 1.91724 1.95309 1.89709 1.88839 1.91877 1.88848 1.91755 1.95238 1.89820 1.88848 1.91851 1.88790 1.91707 1.95253 1.87741 1.87794 1.87795 1.02728 -1.02056 3.12566 -1.02659 1.02036 -3.12607 -1.02629 1.02158 -3.12464 1.02571 -1.02121 3.12513 1.02554 -1.02135 3.12577 -1.02560 1.02168 -3.12592 1.02662 -1.02676 3.14150 -1.00981 1.00895 -1.02666 1.02582 3.14044 1.01012 -1.00864 1.02649 -1.02704 -3.14077 -1.00902 1.00938 0.00007 0.00012 0.00006 0.00011 0.00009 0.00006 0.00030 0.00014 0.00030 0.00014 0.00032 0.00012 -0.00008 -0.00010 -0.00009 0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00007 0.00000 -0.00002 0.00005 0.00000 0.00004 -0.00008 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00007 0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00004 0.00003 -0.00004 0.00004 0.00004 -0.00002 -0.00004 -0.00004 0.00003 -0.00004 -0.00003 0.00005 0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00009 0.00010 0.00009 0.00011 0.00010 0.00009 0.00021 0.00012 0.00021 0.00011 0.00022 0.00011 -0.00051 -0.00051 -0.00051 -0.00031 -0.00031 -0.00031 0.00021 0.00021 0.00021 0.00031 0.00002 -0.00017 0.00002 -0.00017 0.00000 0.00031 0.00001 -0.00015 0.00002 -0.00016 -0.00001 0.00032 0.00001 -0.00016 0.00001 -0.00017 0.00000 -0.00025 -0.00024 -0.00025 -0.00001 -0.00021 -0.00012 0.00001 0.00020 0.00010 0.00002 0.00022 0.00013 -0.00002 -0.00021 -0.00013 -0.00001 -0.00020 -0.00010 0.00001 0.00021 0.00011 0.00020 -0.00020 0.00000 0.00027 -0.00028 -0.00019 0.00019 -0.00001 -0.00026 0.00028 0.00019 -0.00020 0.00000 0.00028 -0.00027 0.00091 0.00109 0.00086 0.00106 0.00096 0.00087 0.00176 0.00128 0.00180 0.00127 0.00184 0.00121 0.00018 0.00013 0.00017 0.00028 0.00018 0.00025 -0.00038 -0.00033 -0.00036 0.00025 -0.00016 0.00022 -0.00017 0.00028 -0.00041 0.00006 -0.00023 0.00042 -0.00009 0.00033 -0.00049 0.00025 -0.00021 0.00037 -0.00015 0.00018 -0.00043 0.00027 0.00032 0.00026 -0.00050 -0.00034 0.00012 0.00050 0.00030 -0.00019 0.00065 0.00050 0.00006 -0.00061 -0.00046 -0.00002 -0.00048 -0.00019 0.00027 0.00045 0.00025 -0.00026 0.00003 -0.00008 -0.00005 -0.00035 0.00026 0.00000 -0.00011 -0.00007 0.00038 -0.00027 0.00003 -0.00007 0.00008 -0.00025 0.00036 0.00100 0.00119 0.00095 0.00117 0.00106 0.00096 0.00197 0.00140 0.00201 0.00139 0.00206 0.00132 -0.00032 -0.00038 -0.00034 -0.00003 -0.00013 -0.00005 -0.00018 -0.00012 -0.00014 0.00056 -0.00014 0.00005 -0.00015 0.00011 -0.00041 0.00037 -0.00022 0.00028 -0.00007 0.00017 -0.00050 0.00057 -0.00020 0.00022 -0.00013 0.00000 -0.00043 0.00002 0.00008 0.00001 -0.00051 -0.00055 0.00000 0.00051 0.00050 -0.00009 0.00067 0.00072 0.00019 -0.00063 -0.00067 -0.00015 -0.00049 -0.00039 0.00017 0.00047 0.00046 -0.00015 0.00023 -0.00027 -0.00005 -0.00008 -0.00002 -0.00020 0.00008 -0.00008 0.00012 0.00001 0.00022 -0.00027 0.00008 0.00002 0.00009 4.38179 4.38271 4.38175 4.38269 4.38240 4.38188 4.37714 4.35875 4.37721 4.35873 4.37761 4.35801 3.88717 3.88710 3.88724 1.94090 1.94018 1.94089 1.96817 1.96860 1.96861 1.89803 1.88873 1.91724 1.88868 1.91735 1.95269 1.89745 1.88817 1.91904 1.88841 1.91772 1.95188 1.89877 1.88828 1.91873 1.88776 1.91708 1.95210 1.87743 1.87802 1.87796 1.02677 -1.02112 3.12566 -1.02608 1.02086 -3.12615 -1.02562 1.02230 -3.12444 1.02507 -1.02188 3.12499 1.02505 -1.02174 3.12594 -1.02514 1.02214 -3.12607 1.02685 -1.02703 3.14145 -1.00990 1.00892 -1.02686 1.02589 3.14037 1.01023 -1.00863 1.02671 -1.02731 -3.14069 -1.00900 1.00948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000079 0.001571 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.740998e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 10 12 11 12 10 13 11 13 12 13 10 11 12 2.3182 2.3186 2.3182 2.3186 2.3185 2.3183 2.3152 2.3058 2.3153 2.3058 2.3154 2.3055 2.0572 2.0572 2.0572 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 10 11 10 11 12 1 1 1 2 2 4 1 1 1 3 3 5 2 2 2 3 3 6 4 4 5 1 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 12 12 13 13 13 2 4 7 4 7 7 3 5 8 5 8 8 3 6 9 6 9 9 5 6 6 111.2068 111.1718 111.2077 112.7782 112.7988 112.8013 108.7167 108.2247 109.8468 108.2222 109.85 111.9041 108.695 108.197 109.9372 108.202 109.8678 111.8634 108.759 108.2021 109.9227 108.1686 109.8402 111.8719 107.5678 107.5982 107.5986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 11 10 10 10 12 12 12 10 10 10 12 12 12 11 11 11 13 13 13 10 10 13 13 13 11 11 13 13 13 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 10 10 10 11 11 11 10 10 10 12 12 12 11 11 11 12 12 12 10 10 10 13 13 11 11 11 13 13 12 12 12 13 2 4 7 3 5 8 1 4 7 3 6 9 1 5 8 2 6 9 1 2 7 5 6 1 3 8 4 6 2 3 9 4 58.8587 -58.474 179.0871 -58.8192 58.4624 -179.1104 -58.8021 58.5321 -179.0284 58.7687 -58.5109 179.057 58.7591 -58.5192 179.0933 -58.7628 58.5381 -179.1022 58.8209 -58.8291 179.9947 -57.8579 57.8084 -58.8233 58.7749 179.9342 57.8755 -57.7906 58.8137 -58.8451 -179.953 -57.8126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 412.4800440000001 AuxInfo=1/0/N:13,10,11,12,7,8,9,4,5,6,1,2,3/E:(2,3,4)(5,6,7)(8,9,10)(11,12,13)/CRV:2.4,3.4,4.4,5.1,6.1,7.1/rA:13SSSSSSS1S1S1P4P4P4P/rB:;;;;;;;;s1s2s4s7;s1s3s5s8;s2s3s6s9;s4s5s6;/rC:;;;;;;;;;;;;; 0.000000 3.409610 0.000000 3.409955 3.409949 0.000000 3.416839 3.416744 4.802213 0.000000 3.417181 4.803208 3.416575 3.340948 0.000000 4.803172 3.416908 3.416572 3.340800 3.341862 0.000000 3.357698 3.357769 5.845457 3.355005 5.804111 5.803964 0.000000 3.357405 5.844412 3.356885 5.803715 3.355288 5.804158 6.713184 0.000000 5.844477 3.357268 3.357119 5.803646 5.804284 3.355269 6.713125 6.712152 0.000000 2.103792 2.103850 4.025681 2.100930 3.994723 3.994602 1.984936 5.208448 5.208457 0.000000 2.103908 4.025499 2.103766 3.993987 2.100911 3.994738 5.208788 1.984752 5.208375 3.454411 0.000000 4.025458 2.103675 2.103849 3.993922 3.994837 2.100911 5.208676 5.208263 1.984821 3.454341 3.454512 0.000000 4.025818 4.025653 4.024771 2.053742 2.053892 2.053734 5.180652 5.180517 5.180445 3.441910 3.441415 3.441379 0.000000 0.2578147 0.2577909 0.1990466 -88.16754 -88.11955 -88.11953 -88.11953 -76.52179 -76.52179 -76.52179 -76.47059 -7.77465 -7.77464 -7.77461 -7.77348 -7.77348 -7.77345 -7.72130 -7.72128 -7.72128 -6.50469 -6.50469 -6.50465 -6.45552 -5.79783 -5.79782 -5.79780 -5.79716 -5.79715 -5.79715 -5.79226 -5.79225 -5.79223 -5.79129 -5.79129 -5.79128 -5.78279 -5.78278 -5.78275 -5.78151 -5.78151 -5.78150 -5.74725 -5.74723 -5.74723 -5.73404 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9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 12 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 13 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|12 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|13 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ 0.74120 1.22709 0.98034 1.00663 1.08216 0.88820 1.79048 1.79861 1.80534 0.21103 0.21080 0.20969 0.61252 0.70201 0.78900 0.37906 0.65584 0.80762 0.74120 1.22709 0.98034 1.00663 1.08217 0.88819 1.79305 1.79605 1.80535 0.21096 0.21087 0.20969 0.64080 0.67380 0.78906 0.46628 0.56841 0.80770 0.74120 1.22709 0.98034 1.00663 1.08217 0.88815 1.80010 1.78899 1.80536 0.21076 0.21107 0.20969 0.71828 0.59603 0.78919 0.70679 0.32787 0.80792 0.74118 1.22713 0.97984 1.00674 1.08427 0.90536 1.79418 1.80992 1.79135 0.21096 0.20863 0.21122 0.65451 0.85186 0.61886 0.51468 0.90870 0.45185 0.74118 1.22713 0.97985 1.00674 1.08430 0.90537 1.80418 1.79992 1.79135 0.20948 0.21011 0.21122 0.77984 0.72645 0.61886 0.76485 0.65848 0.45175 0.74118 1.22713 0.97984 1.00674 1.08429 0.90538 1.80780 1.79630 1.79135 0.20894 0.21064 0.21122 0.82537 0.68101 0.61889 0.85566 0.56763 0.45177 0.74117 1.22717 0.97938 1.00843 1.09576 0.93384 1.78682 1.80415 1.80197 0.21319 0.21058 0.21089 0.55084 0.76282 0.73569 0.31374 0.83157 0.77235 0.74117 1.22717 0.97938 1.00843 1.09575 0.93387 1.79782 1.79317 1.80196 0.21153 0.21223 0.21089 0.68534 0.62850 0.73562 0.64228 0.50319 0.77204 0.74117 1.22717 0.97938 1.00843 1.09575 0.93386 1.80181 1.78917 1.80196 0.21093 0.21283 0.21089 0.73420 0.57959 0.73561 0.76174 0.38375 0.77211 0.74238 1.22708 0.95622 1.02416 0.95906 0.82878 1.83351 1.83025 1.83082 0.16205 0.16340 0.16322 0.63458 0.58925 0.59632 0.55274 0.54580 0.54557 0.74238 1.22708 0.95622 1.02416 0.95907 0.82872 1.83144 1.83232 1.83082 0.16291 0.16254 0.16321 0.60580 0.61805 0.59634 0.54848 0.55008 0.54567 0.74238 1.22708 0.95621 1.02416 0.95906 0.82875 1.83069 1.83307 1.83082 0.16322 0.16223 0.16321 0.59539 0.62850 0.59635 0.54674 0.55171 0.54566 0.74265 1.22663 0.96127 1.01936 1.06021 0.83218 1.82614 1.82614 1.83672 0.16439 0.16439 0.16343 0.54721 0.54724 0.64140 0.26414 0.26409 0.80933 0.0004 0.0003 1.2414 1.2414 -185.3080 -185.3066 -179.7222 -0.0018 -0.0057 -0.0010 -1.8624 -1.8610 3.7234 -0.0018 -0.0057 -0.0010 -3.5866 1.4872 3.3732 3.6039 -1.4786 0.6317 -0.0054 0.0032 0.6441 -0.0024 -3446.9221 -3446.6343 -1991.6694 -0.0048 -11.6639 -0.0002 4.8097 0.0130 0.0004 -1148.9336 -910.0755 -909.9979 -4.8108 11.7000 -0.0079 0 0 0 0 0 0 0 0 0 0 0 0 0 412.4800440000001 AuxInfo=1/0/N:10,7;11,8;12,9;13;1;2;3;4;5;6/CRV:3*1.1,2.1;;;;;;;/rA:13S0S0S0S0S0S0S1S1S1P1P1P1P0/rB:;;;;;;;;s7;s8;s9;;/rC:;;;;;;;;;;;;; 0.000000 3.767922 0.000000 3.767958 3.769291 0.000000 3.753877 3.753823 5.302058 0.000000 3.753546 5.302550 3.753594 3.720622 0.000000 5.301382 3.753820 3.752764 3.721066 3.721072 0.000000 3.583889 3.583965 6.312615 3.625728 6.308643 6.309093 0.000000 3.586179 6.314280 3.584588 6.309849 3.624871 6.308533 7.166487 0.000000 6.312130 3.585913 3.583838 6.309955 6.309267 3.625249 7.166206 7.164913 0.000000 2.318213 2.318218 4.448800 2.315241 4.426255 4.426247 2.057174 5.626544 5.625853 0.000000 2.318597 4.449809 2.318508 4.427146 2.315260 4.426595 5.625352 2.057164 5.625279 3.826051 0.000000 4.447873 2.318605 2.318283 4.426967 4.427302 2.315440 5.624864 5.625567 2.057218 3.825261 3.826055 0.000000 4.470957 4.471012 4.470311 2.305807 2.305804 2.305459 5.664115 5.663861 5.663872 3.848486 3.848960 3.848879 0.000000 0.2156615 0.2156113 0.1689215 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= 210 210 210 210 210 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 8515 NPrTT= 34190 LenC2= 5966 LenP2D= 14636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-02 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 202 202 202 202 202 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -4945.90877490768 -4945.74911564119 0.159659266494 -4945.74799068868 0.001124952507 -4944.98339393255 0.764596756129 -4944.98367865019 -0.000284717638 -4944.34352834638 0.640150303803 -4943.64316471922 0.700363627164 -4945.45534473199 -1.812180012774 -4946.23626375209 -0.780919020091 -4946.37712939420 -0.140865642115 -4946.40703584129 -0.029906447087 -4946.42257366370 -0.015537822412 -4946.42413587910 -0.001562215397 -4946.42505336274 -0.000917483638 -4946.42508284751 -0.000029484776 -4946.42508646710 -0.000003619587 -4946.42508729115 -0.000000824055 -4946.42508732041 -0.000000029253 -4946.42508732637 -0.000000005961 -4946.42508732682 -0.000000000457 -4946.42508732695 -0.000000000131 -4946.42508732686 0.000000000096 -4946.42508733 22 4.935977378426e+03 -1.759968451167e+04 4.792466953287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675732. IVT= 185652 IEndB= 185652 NGot= 939524096 MDV= 561337185 LenX= 561337185 LenY= 561281988 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64094878e-04 1.25056092e-04 4.88391270e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 16 16 16 16 16 16 15 15 15 15 0.019464869 0.046903053 -0.035149618 0.030948090 -0.040299262 -0.035198059 -0.050408698 -0.006627754 -0.035129095 0.067420125 0.008807004 0.031104403 -0.041307572 0.053949180 0.031181282 -0.026029847 -0.062761247 0.031157010 0.031070844 0.004061739 -0.012149860 -0.019143790 0.024979993 -0.012173882 -0.012076085 -0.029038867 -0.012151722 0.031545402 0.004120593 -0.009773461 -0.019234174 0.025275293 -0.009793779 -0.012168792 -0.029314583 -0.009836724 -0.000080373 -0.000055142 0.077913505 0.077913505 0.032428582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4946.56768840352 -4946.56783534835 -0.000146944832 -4946.56778951826 0.000045830091 -4946.56784526293 -0.000055744675 -4946.56784859145 -0.000003328520 -4946.56819977058 -0.000351179133 -4946.56819306289 0.000006707690 -4946.56819928373 -0.000006220836 -4946.56820024307 -0.000000959340 -4946.56820048989 -0.000000246820 -4946.56820050557 -0.000000015682 -4946.56820050609 -0.000000000521 -4946.56820050639 -0.000000000295 -4946.56820050630 0.000000000085 -4946.56820050638 -0.000000000075 -4946.56820051 15 4.932512074594e+03 -1.709986141194e+04 4.546151515784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675732. IVT= 185652 IEndB= 185652 NGot= 939524096 MDV= 561337185 LenX= 561337185 LenY= 561281988 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -88.161525 -88.161494 -88.161481 -88.160605 -88.160573 -88.160564 -88.129543 -88.129530 -88.129524 -76.512185 -76.512149 -76.512138 -76.478937 -7.760414 -7.760383 -7.760366 -7.759724 -7.759695 -7.759678 -7.729100 -7.729089 -7.729081 -6.485689 -6.485651 -6.485624 -6.451228 -5.784651 -5.784621 -5.784608 -5.783381 -5.783353 -5.783340 -5.779803 -5.779770 -5.779756 -5.779209 -5.779177 -5.779164 -5.769143 -5.769112 -5.769097 -5.768728 -5.768699 -5.768686 -5.755048 -5.755036 -5.755031 -5.742289 -5.742278 -5.742270 -5.741831 -5.741821 -5.741809 -4.701738 -4.701702 -4.701672 -4.701524 -4.701490 -4.701483 -4.701471 -4.701447 -4.701439 -4.668435 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0.781746 4.401434 4.499755 4.499797 4.515043 4.515122 4.517167 4.520950 4.537524 4.537539 4.602877 4.606853 4.606906 4.979300 4.979330 4.981248 4.996810 5.034772 5.034775 5.036363 5.036834 5.042545 5.042557 5.070174 5.070208 5.079758 5.081380 5.081421 5.084550 5.103279 5.110362 5.110398 5.125368 5.125384 5.141320 5.150831 5.150905 5.156473 5.194029 5.194037 6.048977 6.176696 6.193960 6.194028 7.135607 7.182010 7.182049 7.188673 7.217782 7.217863 7.220195 7.227373 7.227407 166.406409 166.539050 166.566197 166.566303 191.338453 191.355997 191.356045 191.362592 191.420298 191.423592 191.423682 191.429528 191.429547 121.096249 121.096249 121.096250 121.096270 121.096269 121.096272 121.096410 121.096410 121.096410 106.131568 106.131568 106.131578 106.130920 18.395216 18.395212 18.395260 18.394908 18.394900 18.394962 18.394251 18.394247 18.394253 15.603446 15.603438 15.603541 15.604487 17.454129 17.454124 17.454127 17.454484 17.454479 17.454491 17.462319 17.462316 17.462382 17.462018 17.462006 17.462107 17.476965 17.476966 17.477023 17.476320 17.476337 17.476393 17.450302 17.450297 17.450308 17.470489 17.470486 17.470483 17.471033 17.471032 17.471033 14.667347 14.667209 14.668652 14.672797 14.672865 14.672810 14.672816 14.672898 14.672898 14.670662 14.670661 14.679000 1.984313 2.110292 2.110355 2.155269 2.509048 2.509108 2.490505 2.490661 2.477526 2.358628 2.513315 2.513331 2.948026 1.632941 1.655095 1.655082 1.866215 2.069874 2.069821 1.880598 1.870458 1.870393 2.033941 2.034015 1.689171 1.875727 1.875684 1.939832 1.771452 1.771433 1.964131 1.964156 1.967940 1.902783 1.903287 1.903287 1.962737 2.636715 2.636943 2.741264 2.378725 2.272801 2.272934 2.347719 2.347991 2.441855 2.411978 2.128810 2.421021 2.420884 2.612322 2.612497 2.630946 2.594862 2.678266 2.678340 2.680812 2.497488 2.496514 2.570371 2.571116 2.529254 2.588303 2.589234 2.702764 2.417691 2.478181 2.478177 2.711059 2.780695 2.717603 2.717553 2.553009 2.553044 2.562963 2.720300 2.720146 2.765990 2.766061 2.758576 2.671717 2.691034 2.691357 2.713458 2.830942 2.830388 2.771019 2.771492 2.515282 2.753327 2.715028 2.716125 2.740379 2.842948 2.843263 2.920420 3.285382 3.285537 2.551411 2.709733 2.710243 3.235009 3.221548 3.221527 11.737218 11.697657 11.697336 11.624825 11.625245 11.556764 11.603641 11.466534 11.466515 11.592980 11.883554 11.883870 13.860786 13.860706 13.871374 13.892998 13.773021 13.773106 13.777103 13.756749 13.813899 13.814038 13.826805 13.826763 13.866721 13.818791 13.818862 13.818156 13.871536 13.852241 13.852304 13.755396 13.755221 13.906010 13.792413 13.792416 13.813501 13.742010 13.742229 25.206572 25.348740 25.367881 25.368057 29.600498 29.486890 29.486875 29.481518 29.619499 29.619452 29.582352 29.572742 29.572651 431.225337 431.364504 431.415655 431.415801 494.924109 494.919649 494.919666 494.928042 495.017479 495.023215 495.023288 495.023635 495.023635 4.932512074594D+03 PT1027.800S 2017-07-14T22:57:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S 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1.82851 1.82932 1.82783 0.16542 0.16481 0.16596 0.53780 0.55433 0.52355 0.52757 0.50377 0.54857 0.74249 1.22691 0.95871 1.02394 0.99418 0.81361 1.82781 1.83002 1.82783 0.16595 0.16428 0.16596 0.52359 0.56854 0.52354 0.54786 0.48341 0.54865 0.74285 1.22635 0.96552 1.01851 1.09407 0.89834 1.82314 1.82315 1.82986 0.16740 0.16740 0.16705 0.46180 0.46189 0.52509 0.35993 0.35985 0.68481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S S S S S S S P P P P -0.017566 -0.017440 -0.017569 -0.077595 -0.077669 -0.077707 -0.041746 -0.041790 -0.041835 0.062498 0.062731 0.062701 0.222987 0.00000 7.71125452e-04 -1.07763268e-04 5.56385157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0020 -0.0003 1.4142 1.4142 -184.2240 -184.2197 -177.4020 -0.0070 0.0026 -0.0008 -2.2754 -2.2711 4.5466 -0.0070 0.0026 -0.0008 1.9430 -0.7908 17.7218 -1.9692 0.8109 -4.3185 0.0041 0.0027 -4.3233 0.0083 -4011.5793 -4010.4122 -2344.4558 0.0497 -12.0643 0.0979 4.7340 -0.0690 -0.1964 -1336.9140 -1070.1073 -1069.9453 -5.0186 12.0088 0.0551 0 -4946.5682005 3.429E-9 1.517E-4 -1.6917119,-1.6885409,3.3802529,-0.0052232,0.0019304,-0.0006098 C01 [X(P4S9)] 0.0007711 -0.0001078 0.5563852 @ 0.000073404 0.000064957 0.000012687 0.000093841 -0.000039047 0.000001311 -0.000065844 -0.000032362 0.000003296 0.000176249 0.000019097 0.000273230 -0.000099455 0.000131784 0.000288068 -0.000055677 -0.000151470 0.000291984 -0.000064593 0.000004916 0.000065509 0.000036549 -0.000060333 0.000103376 0.000018544 0.000069890 0.000054295 0.000101235 0.000006719 -0.000380233 -0.000132489 0.000123380 -0.000373895 -0.000075913 -0.000104670 -0.000403797 -0.000005849 -0.000032860 0.000064170 412.4800440000001 AuxInfo=1/0/N:10,7;11,8;12,9;13;1;2;3;4;5;6/CRV:3*1.1,2.1;;;;;;;/rA:13S0S0S0S0S0S0S1S1S1P1P1P1P0/rB:;;;;;;;;s7;s8;s9;;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000141172 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(P4S9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.4800440000001 0 1 AuxInfo=1/0/N:10,7;11,8;12,9;13;1;2;3;4;5;6/CRV:3*1.1,2.1;;;;;;;/rA:13S0S0S0S0S0S0S1S1S1P1P1P1P0/rB:;;;;;;;;s7;s8;s9;;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13688.inp" -scrdir="/scratch/" chk=000141172-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 000141172 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 32 32 32 32 32 32 32 31 31 31 31 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 30.9737634 30.9737634 0 0 0 0 0 0 0 0 0 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 (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| 0.000420 0.000158 0.006108 0.002380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.279927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2674.6295131623 234 468 234 102 102 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 412.4800440000001 AuxInfo=1/0/N:10,7;11,8;12,9;13;1;2;3;4;5;6/CRV:3*1.1,2.1;;;;;;;/rA:13S0S0S0S0S0S0S1S1S1P1P1P1P0/rB:;;;;;;;;s7;s8;s9;;/rC:;;;;;;;;;;;;; 0.000000 3.767922 0.000000 3.767958 3.769292 0.000000 3.753877 3.753822 5.302059 0.000000 3.753547 5.302551 3.753594 3.720622 0.000000 5.301382 3.753820 3.752764 3.721066 3.721073 0.000000 3.583890 3.583965 6.312615 3.625728 6.308643 6.309094 0.000000 3.586179 6.314280 3.584588 6.309849 3.624871 6.308533 7.166487 0.000000 6.312130 3.585913 3.583838 6.309955 6.309268 3.625249 7.166206 7.164914 0.000000 2.318214 2.318219 4.448801 2.315240 4.426255 4.426247 2.057174 5.626544 5.625854 0.000000 2.318597 4.449809 2.318508 4.427146 2.315261 4.426595 5.625352 2.057164 5.625279 3.826051 0.000000 4.447872 2.318605 2.318283 4.426967 4.427302 2.315439 5.624864 5.625567 2.057219 3.825261 3.826054 0.000000 4.470958 4.471012 4.470311 2.305808 2.305804 2.305459 5.664116 5.663861 5.663872 3.848486 3.848960 3.848878 0.000000 P4S9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 412.4800440000001 AuxInfo=1/0/N:10,7;11,8;12,9;13;1;2;3;4;5;6/CRV:3*1.1,2.1;;;;;;;/rA:13S0S0S0S0S0S0S1S1S1P1P1P1P0/rB:;;;;;;;;s7;s8;s9;;/rC:;;;;;;;;;;;;; 0.2156615 0.2156113 0.1689215 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= 8515 NPrTT= 34190 LenC2= 5966 LenP2D= 14636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.17D-02 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 202 202 202 202 202 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -4946.06871507521 -4945.94404869075 0.124666384456 -4944.57151693136 1.372531759389 -4945.59046680226 -1.018949870897 -4946.44876028032 -0.858293478061 -4946.44781419891 0.000946081407 -4946.55399552671 -0.106181327801 -4946.56572820270 -0.011732675988 -4946.56762216141 -0.001893958706 -4946.56784206639 -0.000219904985 -4946.56788930267 -0.000047236281 -4946.56798222874 -0.000092926068 -4946.56801020604 -0.000027977296 -4946.56823956241 -0.000229356376 -4946.56823014735 0.000009415060 -4946.56823989551 -0.000009748155 -4946.56823985157 0.000000043938 -4946.56824073555 -0.000000883976 -4946.56824073586 -0.000000000311 -4946.56824073895 -0.000000003090 -4946.56824073900 -0.000000000049 -4946.56824073910 -0.000000000100 -4946.56824073915 -0.000000000051 -4946.56824074 23 4.932511808662e+03 -1.709986104846e+04 4.546151485897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676096. IVT= 186016 IEndB= 186016 NGot= 939524096 MDV= 561336821 LenX= 561336821 LenY= 561281624 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= 27495 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384494781. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.21D-14 2.38D-09 XBig12= 3.71D+03 2.41D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.21D-14 2.38D-09 XBig12= 1.01D+03 5.77D+00. 39 vectors produced by pass 2 Test12= 3.21D-14 2.38D-09 XBig12= 1.51D+01 6.12D-01. 39 vectors produced by pass 3 Test12= 3.21D-14 2.38D-09 XBig12= 7.70D-02 4.32D-02. 39 vectors produced by pass 4 Test12= 3.21D-14 2.38D-09 XBig12= 1.73D-04 1.77D-03. 38 vectors produced by pass 5 Test12= 3.21D-14 2.38D-09 XBig12= 6.12D-07 1.04D-04. 13 vectors produced by pass 6 Test12= 3.21D-14 2.38D-09 XBig12= 4.61D-10 3.58D-06. 3 vectors produced by pass 7 Test12= 3.21D-14 2.38D-09 XBig12= 2.29D-13 9.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 249 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.142 0.011 353.037 0.004 -0.003 246.599 1507.233 0.2341506 .170 0.122 -0.006 962.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.400S 2017-07-14T23:00:56.000+02:00 -88.16155 -88.16148 -88.16146 -88.16059 -88.16058 -88.16057 -88.12954 -88.12953 -88.12952 -76.51219 -76.51215 -76.51214 -76.47894 -7.76044 -7.76037 -7.76035 -7.75971 -7.75970 -7.75969 -7.72910 -7.72909 -7.72908 -6.48569 -6.48565 -6.48563 -6.45123 -5.78467 -5.78461 -5.78459 -5.78337 -5.78335 -5.78335 -5.77983 -5.77976 -5.77974 -5.77920 -5.77918 -5.77917 -5.76917 -5.76910 -5.76908 -5.76872 -5.76870 -5.76870 -5.75504 -5.75504 -5.75503 -5.74229 -5.74228 -5.74227 -5.74183 -5.74182 -5.74181 -4.70174 -4.70170 -4.70167 -4.70153 -4.70149 -4.70148 -4.70147 -4.70144 -4.70144 -4.66844 -4.66844 -4.66349 -0.79780 -0.77100 -0.77096 -0.74692 -0.70004 -0.70002 -0.69556 -0.69553 -0.69318 -0.59211 -0.57328 -0.57327 -0.50322 -0.44619 -0.44074 -0.44073 -0.41301 -0.38809 -0.38807 -0.38160 -0.37794 -0.37790 -0.33287 -0.33284 -0.32968 -0.28839 -0.28839 -0.28259 -0.27875 -0.27874 -0.26930 -0.26926 -0.26917 -0.26333 -0.26145 -0.26144 -0.25280 -0.19809 -0.19806 -0.19550 -0.16528 -0.15794 -0.15792 -0.12097 -0.12094 -0.10776 -0.09162 -0.08589 -0.08507 -0.08505 -0.05091 -0.05087 0.19246 0.29676 0.32099 0.32101 0.32990 0.35070 0.35077 0.35200 0.35204 0.35661 0.39622 0.39631 0.40139 0.40906 0.40934 0.40938 0.44166 0.44559 0.44859 0.44861 0.45786 0.45789 0.46589 0.47752 0.47753 0.48507 0.48520 0.48545 0.49432 0.54426 0.54430 0.55967 0.57532 0.57556 0.58267 0.58276 0.58350 0.58704 0.59247 0.59250 0.61642 0.63563 0.63574 0.65652 0.67009 0.67030 0.67957 0.68155 0.68156 0.75752 0.78167 0.78178 4.40143 4.49975 4.49980 4.51503 4.51513 4.51716 4.52096 4.53753 4.53753 4.60287 4.60685 4.60691 4.97930 4.97933 4.98125 4.99681 5.03477 5.03478 5.03636 5.03684 5.04254 5.04256 5.07018 5.07022 5.07975 5.08138 5.08143 5.08455 5.10328 5.11036 5.11041 5.12537 5.12538 5.14132 5.15083 5.15090 5.15647 5.19403 5.19404 6.04897 6.17669 6.19395 6.19404 7.13560 7.18201 7.18204 7.18867 7.21777 7.21787 7.22019 7.22737 7.22741 166.40641 166.53905 166.56619 166.56630 191.33845 191.35600 191.35604 191.36259 191.42030 191.42358 191.42369 191.42952 191.42956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S S S S S S S P P P P -0.017505 -0.017429 -0.017435 -0.077504 -0.077675 -0.077627 -0.041703 -0.041821 -0.041858 0.062398 0.062616 0.062644 0.222897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S S S S S S S P P P P -0.017505 -0.017429 -0.017435 -0.077504 -0.077675 -0.077627 -0.041703 -0.041821 -0.041858 0.062398 0.062616 0.062644 0.222897 0.00000 -1.03220934e-03 -1.91510402e-04 5.56429273e-01 3.53141651e+02 1.06246322e-02 3.53036981e+02 4.44943200e-03 -3.09935546e-03 2.46599336e+02 -2.7562 -0.0025 -0.0022 -0.0011 1.9012 6.2567 76.8452 77.4333 77.9083 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 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 76.8448 77.4325 77.9073 82.9766 83.8224 87.2834 109.6163 110.0725 123.0985 123.5093 130.0895 134.8354 138.8364 139.1739 198.2613 199.7170 199.9754 234.4465 239.3003 240.3866 250.9887 268.7602 269.2013 302.6707 314.1874 356.5965 357.1148 396.0209 399.0437 399.3168 564.2817 564.3166 579.4358 31.9700 31.9667 31.9675 31.9382 31.9365 31.9493 31.6714 31.6701 31.6330 31.6325 31.5120 31.6908 31.7274 31.7306 31.6790 31.7503 31.7526 31.6302 31.9214 31.9199 31.5728 31.4961 31.4980 31.8222 31.5861 31.3158 31.3169 31.3234 31.2984 31.2979 31.4221 31.4222 31.3555 0.1112 0.1129 0.1143 0.1296 0.1322 0.1434 0.2242 0.2261 0.2824 0.2843 0.3142 0.3395 0.3603 0.3621 0.7337 0.7462 0.7481 1.0243 1.0770 1.0868 1.1718 1.3404 1.3449 1.7176 1.8371 2.3462 2.3531 2.8944 2.9364 2.9404 5.8949 5.8957 6.2026 0.0026 0.0343 0.0353 0.1773 0.1722 0.2886 0.1553 0.1466 0.0075 0.0177 0.0009 0.9235 2.3414 2.2920 1.9282 2.7867 2.8777 3.5264 8.6310 8.4126 0.0129 0.3341 0.2715 5.9426 0.0151 41.7740 41.6781 63.3902 21.8174 21.7588 41.5287 41.5239 9.3818 16 16 16 16 16 16 16 16 16 15 15 15 15 -0.01 0.08 -0.08 -0.04 0.07 0.08 0.00 -0.02 -0.01 -0.13 0.44 0.00 -0.35 -0.36 0.00 0.50 -0.11 0.00 0.10 -0.32 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