Gaussian 09 GINC-KIMIK2024 CBGUSER 000052973 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 181.09420959999994 0 1 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,1,2,3,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22FFFNNC3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4s6;;s6;s6;s8s9;s8s10;s1s2s3s8;s7;s7;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12725.inp" -scrdir="/scratch/" chk=000052973.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 000052973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1 1 2 2 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 5 7 20 21 22 7 9 10 14 15 11 12 13 11 16 12 17 18 19 1.366 1.3661 1.365 1.4255 1.4639 1.0198 1.0197 1.0192 1.4911 1.3948 1.395 1.0989 1.0992 1.3948 1.3949 1.4912 1.3949 1.087 1.3949 1.0868 1.0865 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 21 7 7 9 4 4 4 6 6 14 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 20 20 21 22 22 9 10 10 6 14 15 14 15 15 12 13 13 11 16 16 12 17 17 9 18 18 10 19 19 2 3 8 3 8 8 108.0236 108.8697 109.7003 109.5336 108.8175 105.8318 120.0061 119.9931 120.0008 112.3998 110.029 110.5579 108.9157 108.9161 105.7925 119.9978 119.9973 120.0049 120.0004 120.722 119.2775 119.9947 120.7441 119.2611 120.0029 121.0801 118.9169 120.0034 120.5237 119.473 105.0915 105.5445 113.6408 105.5427 113.6033 112.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 20 5 5 5 20 20 20 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 16 16 6 6 17 17 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 21 22 21 22 6 14 15 6 14 15 4 14 15 4 14 15 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 1 2 3 1 2 3 8 18 8 18 8 19 8 19 68.7703 -175.9702 -50.2971 64.9623 -178.9644 59.4712 -57.0221 -60.4256 178.01 61.5167 90.006 -147.7968 -32.8644 -90.031 32.1662 147.0987 179.9772 -0.1337 0.0141 179.9033 -179.9678 0.1332 -0.0047 -179.9038 0.0047 -179.9686 179.9909 0.0176 0.0047 179.9785 -179.9815 -0.0077 0.0056 120.1005 -119.9618 179.9918 -59.9132 60.0244 -0.0141 179.9598 -179.9049 0.069 -0.0047 -179.9788 179.8959 -0.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 24171 LenC2= 4201 LenP2D= 14577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.36D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00556 0.00808 0.01034 0.01076 0.01620 0.01704 0.02146 0.02151 0.02157 0.02158 0.02160 0.02164 0.02324 0.02388 0.05229 0.06639 0.09760 0.10400 0.10760 0.12284 0.13414 0.14783 0.15928 0.15994 0.16010 0.16031 0.16153 0.21530 0.22012 0.22468 0.22975 0.24032 0.24698 0.25000 0.25015 0.25413 0.28752 0.33479 0.33620 0.33945 0.34133 0.35138 0.35191 0.35193 0.35287 0.35629 0.41602 0.42273 0.42404 0.42889 0.44442 0.45894 0.46072 0.46519 0.47169 0.47643 0.50247 0.51829 0.51860 RFO step: Lambda=-1.68025252D-07. 1 2 3 0.00101500 0.00000102 0.00000000 0.00001073 0.00001070 0.00001070 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 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 2.67175 2.69188 2.69336 2.68379 2.79680 1.95176 1.94080 1.92772 2.87994 2.67697 2.68295 2.09006 2.11088 2.66929 2.67837 2.83278 2.66603 2.07164 2.65953 2.06754 2.06710 2.06950 1.98433 2.00209 1.95959 2.05917 1.98118 2.01603 2.10439 2.10443 2.07414 1.94460 1.84961 1.97798 1.92430 1.90756 1.85683 2.09834 2.11020 2.07463 2.11073 2.08820 2.08425 2.10652 2.06692 2.10973 2.08641 2.09363 2.10313 2.09016 2.09458 2.09844 1.85382 1.85308 1.97835 1.83142 1.96813 1.96762 1.47216 -2.37227 -0.81633 1.62242 2.94810 0.85476 -1.17506 -1.02587 -3.11921 1.13416 2.52130 -1.71326 0.32187 -0.64329 1.40533 -2.84272 3.10522 -0.03450 -0.01377 3.12970 -3.11021 0.03618 0.00878 -3.12802 -0.00094 -3.13647 3.13472 -0.00081 -0.00394 3.14026 -3.13972 0.00447 0.01244 2.11963 -2.09340 -3.13501 -1.02781 1.04234 0.00992 -3.13776 -3.13354 0.00196 -0.00005 3.13893 3.13663 -0.00758 -0.00014 0.00006 0.00009 -0.00011 0.00001 0.00006 0.00006 0.00000 0.00001 -0.00003 0.00008 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00015 -0.00004 -0.00003 -0.00019 0.00016 -0.00014 0.00003 0.00009 -0.00005 -0.00006 0.00002 0.00001 -0.00013 -0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00025 0.00033 -0.00004 0.00001 0.00008 -0.00051 0.00025 -0.00028 0.00003 -0.00013 -0.00005 -0.00003 0.00007 0.00016 -0.00002 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00005 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00006 0.00001 -0.00005 0.00003 0.00001 0.00004 0.00006 0.00000 -0.00004 -0.00005 0.00064 0.00018 0.00011 -0.00035 0.00000 0.00002 0.00009 0.00069 0.00071 0.00078 0.00120 0.00111 0.00122 0.00098 0.00089 0.00099 -0.00020 -0.00023 0.00002 -0.00001 0.00018 0.00034 -0.00004 0.00012 -0.00010 0.00001 -0.00018 -0.00008 0.00008 0.00006 0.00016 0.00014 0.00013 0.00015 0.00007 0.00004 0.00006 -0.00001 0.00004 -0.00006 0.00008 -0.00002 -0.00001 0.00001 -0.00018 -0.00016 -0.00025 0.00013 0.00018 -0.00001 -0.00004 0.00020 0.00018 0.00004 0.00006 -0.00005 0.00017 0.00004 0.00012 -0.00007 0.00002 0.00010 0.00008 0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00041 -0.00011 -0.00004 -0.00039 -0.00041 -0.00054 0.00002 0.00003 -0.00006 0.00019 0.00006 -0.00005 0.00001 -0.00011 -0.00010 0.00005 -0.00002 -0.00002 0.00002 0.00006 -0.00008 0.00003 -0.00014 0.00011 -0.00001 0.00007 -0.00005 -0.00003 0.00000 0.00003 0.00013 -0.00001 -0.00007 0.00009 -0.00006 -0.00006 -0.00002 -0.00201 0.00056 -0.00143 0.00108 0.00093 0.00104 0.00049 0.00034 0.00045 0.00025 0.00045 0.00027 -0.00031 -0.00012 -0.00030 -0.00045 -0.00036 0.00011 0.00019 0.00040 0.00043 -0.00015 -0.00013 0.00004 -0.00010 -0.00006 -0.00020 -0.00009 0.00002 0.00001 0.00012 0.00144 0.00150 0.00154 0.00133 0.00140 0.00144 -0.00005 0.00009 -0.00013 0.00000 0.00014 0.00003 0.00012 0.00001 -0.00040 0.00009 0.00015 -0.00020 0.00011 0.00006 0.00021 0.00013 0.00001 -0.00011 0.00019 0.00005 -0.00001 -0.00009 0.00006 0.00006 0.00011 -0.00002 -0.00007 -0.00002 0.00002 0.00001 -0.00016 0.00023 -0.00008 -0.00033 -0.00028 -0.00098 0.00027 -0.00026 -0.00003 0.00006 0.00001 -0.00008 0.00007 0.00005 -0.00012 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00010 0.00009 0.00003 0.00008 -0.00011 -0.00002 -0.00005 0.00007 0.00014 0.00003 -0.00002 0.00009 -0.00010 -0.00011 0.00064 -0.00185 0.00069 -0.00180 0.00108 0.00095 0.00113 0.00118 0.00105 0.00123 0.00146 0.00156 0.00148 0.00067 0.00077 0.00069 -0.00065 -0.00060 0.00013 0.00018 0.00058 0.00077 -0.00019 0.00000 -0.00006 -0.00009 -0.00024 -0.00028 -0.00001 0.00008 0.00018 0.00026 0.00156 0.00165 0.00161 0.00138 0.00147 0.00143 0.00000 0.00003 -0.00005 -0.00002 0.00013 0.00004 -0.00006 -0.00015 2.67134 2.69196 2.69351 2.68359 2.79691 1.95182 1.94101 1.92785 2.87994 2.67686 2.68314 2.09011 2.11087 2.66920 2.67844 2.83284 2.66614 2.07163 2.65947 2.06752 2.06712 2.06952 1.98417 2.00232 1.95951 2.05884 1.98090 2.01505 2.10466 2.10417 2.07411 1.94466 1.84962 1.97790 1.92437 1.90761 1.85671 2.09835 2.11018 2.07464 2.11073 2.08824 2.08422 2.10654 2.06682 2.10982 2.08644 2.09371 2.10302 2.09014 2.09453 2.09851 1.85395 1.85312 1.97833 1.83152 1.96803 1.96750 1.47280 -2.37413 -0.81564 1.62062 2.94918 0.85570 -1.17393 -1.02469 -3.11817 1.13538 2.52275 -1.71171 0.32335 -0.64263 1.40610 -2.84203 3.10457 -0.03510 -0.01364 3.12988 -3.10963 0.03695 0.00859 -3.12802 -0.00100 -3.13657 3.13448 -0.00109 -0.00395 3.14034 -3.13955 0.00474 0.01400 2.12128 -2.09179 -3.13363 -1.02634 1.04377 0.00992 -3.13773 -3.13359 0.00194 0.00008 3.13898 3.13656 -0.00773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000028 0.004839 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.298964e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 5 7 20 21 22 7 9 10 14 15 11 12 13 11 16 12 17 18 19 1.4138 1.4245 1.4253 1.4202 1.48 1.0328 1.027 1.0201 1.524 1.4166 1.4198 1.106 1.117 1.4125 1.4173 1.499 1.4108 1.0963 1.4074 1.0941 1.0939 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 5 5 7 4 4 21 7 7 9 4 4 4 6 6 14 11 11 12 6 6 11 6 6 12 8 8 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 20 20 21 22 22 9 10 10 6 14 15 14 15 15 12 13 13 11 16 16 12 17 17 9 18 18 10 19 19 2 3 8 3 8 8 113.6937 114.7114 112.2764 117.9818 113.5134 115.5101 120.5729 120.5749 118.8393 111.4174 105.9747 113.3298 110.2542 109.2951 106.3883 120.226 120.9058 118.8674 120.9362 119.645 119.4188 120.6948 118.4259 120.8787 119.5423 119.9564 120.5004 119.7573 120.0106 120.2319 106.216 106.1739 113.351 104.9329 112.7655 112.736 -DE/DX = 0.0|-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 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 7 7 20 20 5 5 5 20 20 20 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 16 16 6 6 17 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 21 22 21 22 6 14 15 6 14 15 4 14 15 4 14 15 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 1 2 3 1 2 3 8 18 8 18 8 19 8 84.3488 -135.9213 -46.7721 92.9578 168.9138 48.974 -67.326 -58.7778 -178.7176 64.9824 144.4597 -98.1628 18.4415 -36.858 80.5196 -162.8761 177.9162 -1.9766 -0.7887 179.3185 -178.2019 2.0729 0.503 -179.2222 -0.0538 -179.7067 179.6065 -0.0464 -0.2258 179.9234 -179.8929 0.2562 0.7126 121.446 -119.9432 -179.6226 -58.8892 59.7216 0.5686 -179.7805 -179.5384 0.1125 -0.003 179.8475 179.7154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.09420959999994 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,1,2,3,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22FFFNNC3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4s6;;s6;s6;s8s9;s8s10;s1s2s3s8;s7;s7;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168898 0.000000 2.174524 2.174591 0.000000 7.120580 7.323135 6.889421 0.000000 8.480938 8.643241 8.303857 1.425451 0.000000 4.988141 4.987762 4.968555 2.455627 3.686640 0.000000 6.442440 6.441915 6.422144 1.463931 2.338019 1.491098 0.000000 2.392327 2.391911 2.377729 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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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13097 0.86127 1.02824 0.89995 1.36311 1.16484 1.40988 0.45980 0.33625 0.49912 1.13098 0.86127 1.02847 0.90350 1.33600 1.34611 1.25265 0.44000 0.45653 0.39281 1.13098 0.86127 1.02851 0.90330 1.39290 1.34474 1.19752 0.47452 0.45600 0.35777 1.15951 0.83078 0.85682 0.76709 0.83387 1.15665 1.00536 0.08900 0.32803 0.23657 1.15952 0.83086 0.86245 0.79658 0.84288 1.10879 1.06767 0.14067 0.39101 0.30841 1.17437 0.81391 0.76242 0.35336 0.92069 0.92953 0.75449 -0.17222 -0.23397 0.19641 1.17424 0.81411 0.73228 0.68592 0.87596 0.96822 0.83352 0.09440 0.28482 0.08742 1.17423 0.81404 0.75617 0.37991 0.87183 0.94898 0.83618 -0.08682 -0.19491 0.22326 1.17435 0.81400 0.75258 0.53420 0.92772 0.93999 0.76823 0.07902 0.14298 0.25113 1.17436 0.81399 0.75557 0.53650 0.92649 0.94637 0.75812 0.08042 0.16910 0.22619 1.17435 0.81399 0.75234 0.55717 0.93577 0.94532 0.75183 0.07902 0.15215 0.22597 1.17435 0.81399 0.75484 0.53061 0.93646 0.94171 0.75455 0.08617 0.11307 0.22291 1.17470 0.81374 0.82250 0.26641 0.93535 0.70468 0.71618 0.11491 0.11005 0.08454 0.51424 0.23821 0.52119 0.29287 0.51968 0.23629 0.51752 0.22506 0.51602 0.21668 0.51683 0.22165 0.51756 0.23933 0.51681 0.24308 0.50946 0.21205 -4.0136 2.4926 -0.0312 4.7248 -79.6376 -68.1076 -77.0195 -12.2074 4.4309 -2.0241 -4.7160 6.8139 -2.0979 -12.2074 4.4309 -2.0241 -32.3324 -3.9364 -4.2724 7.8857 57.8477 -30.5929 1.0554 2.2902 1.7867 6.6378 -3374.5404 -360.4188 -214.6773 -278.3532 207.2238 1.5292 -0.0159 11.0896 -2.8838 -636.3389 -574.8061 -107.7376 -17.5572 -5.5484 3.0930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.09420959999994 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,1,2,3,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22FFFNNC3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4s6;;s6;s6;s8s9;s8s10;s1s2s3s8;s7;s7;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269997 0.000000 2.270001 2.259838 0.000000 7.435587 7.220043 6.980815 0.000000 8.799943 8.539591 8.392624 1.420200 0.000000 5.077717 5.052919 5.050967 2.481978 3.758051 0.000000 6.564122 6.528204 6.540057 1.480001 2.428303 1.523997 0.000000 2.434364 2.434926 2.435157 5.102694 6.472527 2.835579 4.359213 0.000000 4.197101 4.719303 4.707933 3.725142 4.933149 1.416591 2.554497 2.439421 0.000000 4.877408 4.331879 4.335274 2.909057 4.236508 1.419755 2.557239 2.443270 2.441858 0.000000 2.786320 3.544022 3.534133 4.882149 6.182405 2.460065 3.855980 1.412530 1.410805 2.826937 0.000000 3.738390 3.009778 3.016431 4.283400 5.634595 2.456891 3.853329 1.417335 2.821653 1.407364 2.453521 0.000000 1.413828 1.424479 1.425265 6.555465 7.936758 4.334445 5.858033 1.499043 3.821191 3.806188 2.533284 2.511465 0.000000 7.024816 6.777018 7.125170 2.077174 2.559879 2.170912 1.106011 4.838172 3.134787 3.010809 4.377464 4.286273 6.307375 0.000000 6.829432 7.128014 7.035261 2.178891 2.816084 2.166874 1.117027 4.848650 2.643949 3.450874 4.047860 4.613661 6.325066 1.779932 0.000000 4.826992 5.630121 5.612585 4.055695 5.077097 2.178253 2.757773 3.430578 1.096265 3.437021 2.170606 3.917897 4.701225 3.292100 2.396698 0.000000 5.863441 5.060653 5.064396 2.586431 3.772897 2.166012 2.738526 3.442078 3.426083 1.094096 3.920874 2.181337 4.690940 3.056913 3.784255 4.331240 0.000000 2.414381 3.797818 3.781751 5.838761 7.098303 3.451662 4.733313 2.175972 2.180233 3.920789 1.093863 3.443843 2.749604 5.233576 4.736666 2.504493 5.014728 0.000000 4.102420 2.864905 2.880482 4.938778 6.240442 3.449233 4.731117 2.181931 3.916782 2.175324 3.444640 1.095134 2.713384 5.098993 5.580070 5.013020 2.520299 4.346764 0.000000 7.320614 7.267358 6.703986 1.032826 2.076078 2.723205 2.101435 5.063493 3.820650 3.064361 4.872823 4.295886 6.457447 2.968266 2.547636 4.170314 2.829902 5.796374 4.924984 0.000000 9.334051 9.275707 9.002450 2.107240 1.027027 4.338560 2.941299 7.091843 5.345250 4.998913 6.655645 6.374315 8.566124 3.187102 2.949263 5.310471 4.648309 7.489486 7.044854 2.446235 0.000000 9.368385 8.894349 8.783359 2.052703 1.020107 4.407125 3.224713 6.976375 5.692384 4.607026 6.858295 5.979027 8.396049 3.215902 3.777841 5.952375 3.921889 7.832036 6.431907 2.636047 1.731418 0.000000 2.2960724 0.3095335 0.2908619 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= 143 143 143 143 143 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 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= 24171 LenC2= 4186 LenP2D= 14447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.63D-04 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.194275287678 -718.273704396148 -0.079429108470 -718.399847589219 -0.126143193071 -718.405877419332 -0.006029830113 -718.412975491011 -0.007098071679 -718.413615105774 -0.000639614763 -718.413630264402 -0.000015158628 -718.413631287098 -0.000001022696 -718.413601642916 0.000029644182 -718.413601905650 -0.000000262734 -718.413601833079 0.000000072571 -718.413601985590 -0.000000152511 -718.413601986100 -0.000000000510 -718.413601986274 -0.000000000174 -718.413601986285 -0.000000000012 -718.413601986274 0.000000000011 -718.413601986 16 7.161338612285e+02 -3.275843499089e+03 1.047825716506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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. -1.57908949e+00 9.80665711e-01 -1.22696801e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010948204 0.041948047 -0.001873919 0.017229027 -0.024290928 0.035995497 0.009101710 -0.024005530 -0.040174861 0.007655460 -0.011968091 -0.004210074 -0.017430504 -0.001784648 -0.003345653 -0.011413368 0.001204901 -0.000587092 -0.000306548 -0.006009933 0.010208119 0.005859484 0.005946947 0.000426450 0.002863902 0.006250515 -0.000981193 0.004793000 -0.009397549 -0.000877283 0.002625759 0.013883954 -0.000940644 0.002941909 -0.014035347 -0.000602146 -0.025326094 0.004184478 0.003515508 -0.005867278 -0.003698056 -0.003203403 -0.003196615 0.010712424 0.008674875 -0.003957639 0.004741791 0.001487516 -0.004344994 -0.003528439 0.000137276 0.005078516 0.003069452 -0.000547073 0.003824593 -0.004685857 -0.000320838 0.014194623 0.009416820 -0.010185495 -0.009648128 0.013961115 0.015160439 -0.005625018 -0.011916068 -0.007756004 0.041948047 0.012312218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -718.434959778885 -718.435188728658 -0.000228949774 -718.435188681609 0.000000047050 -718.435190258306 -0.000001576697 -718.435166524675 0.000023733631 -718.435166453443 0.000000071232 -718.435166640649 -0.000000187207 -718.435166667946 -0.000000027297 -718.435166673028 -0.000000005082 -718.435166673103 -0.000000000075 -718.435166673112 -0.000000000009 -718.435166673 11 7.151383580563e+02 -3.247592579221e+03 1.034620890029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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. (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 -24.302622 -24.294657 -24.294514 -14.020161 -14.006429 -10.147191 -9.944568 -9.934797 -9.934162 -9.931534 -9.930566 -9.924588 -9.919567 -1.181240 -1.107983 -1.099861 -0.886468 -0.806537 -0.747876 -0.707311 -0.696343 -0.643934 -0.596072 -0.572998 -0.548069 -0.510417 -0.507832 -0.507730 -0.481133 -0.460154 -0.440182 -0.425807 -0.410732 -0.397752 -0.393172 -0.384477 -0.381636 -0.374896 -0.358022 -0.351715 -0.349234 -0.337134 -0.331921 -0.321196 -0.319621 -0.247285 -0.244682 -0.197353 -0.190486 -0.074089 -0.057293 0.035303 0.041124 0.047494 0.057260 0.069294 0.088752 0.104860 0.110159 0.133345 0.139437 0.142857 0.153171 0.160036 0.171132 0.175875 0.182451 0.193080 0.207546 0.223442 0.249462 0.255855 0.268233 0.293207 0.305696 0.316712 0.321275 0.326380 0.335121 0.344681 0.353833 0.370572 0.381133 0.390933 0.397615 0.407268 0.410683 0.414145 0.437456 0.446250 0.450387 0.484965 0.494092 0.502519 0.530088 0.557761 0.607984 0.619976 0.641515 0.652635 0.660189 0.716054 0.721328 0.742837 0.769884 0.777899 0.803435 0.820438 0.875655 0.894454 0.906546 0.928020 0.936475 0.942791 0.956530 0.962304 0.995755 1.010769 1.024341 1.047797 1.051005 1.084877 1.095890 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1.898223 1.780494 1.880421 1.920277 2.019747 1.889538 1.801405 2.041577 1.866094 2.397884 2.156454 2.142133 2.107696 3.425332 2.643538 2.157190 2.114430 2.229713 2.327255 2.315834 2.591754 3.303524 2.779310 2.675052 2.965880 3.330738 3.049964 2.960862 3.141041 2.931963 3.091778 3.342748 3.072088 2.956531 2.933127 2.971373 3.072713 2.987236 3.182961 3.012156 3.218654 3.267542 2.818043 3.293954 2.918644 2.990539 2.883682 3.009716 3.191634 6.300131 6.358759 6.452496 57.405707 57.397338 57.410382 57.408137 57.401168 57.385187 57.398487 57.382628 80.092174 80.053660 135.443476 135.437383 135.432054 7.151383580563D+02 PT1188.400S 2017-05-18T02:46:21.000+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 F F F N N C C C C C C C C H H H H H H H H H -0.153435 -0.148313 -0.147503 -0.263673 -0.508825 0.501016 -0.550888 0.277117 -0.384196 -0.387141 -0.387903 -0.328667 0.256928 0.247553 0.185947 0.244039 0.257429 0.267304 0.261517 0.243105 0.240102 0.278488 0.00000 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-0.452853 0.299262 -0.421611 -0.356640 -0.369374 -0.315311 0.257076 0.253019 0.195071 0.242262 0.281611 0.263651 0.257456 0.255392 0.268962 0.301714 0.00000 -2.09499841e+00 5.25825432e-01 -3.48274749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3250 1.3365 -0.8852 5.5610 -73.8136 -69.2472 -76.4678 -0.7681 7.5766 2.4590 -0.6374 3.9290 -3.2916 -0.7681 7.5766 2.4590 -93.0632 -2.7510 -7.1186 0.4080 7.2856 -39.1436 3.1204 0.8551 -1.4682 0.6558 -3149.5902 -386.0962 -222.8303 35.3820 223.5373 28.5432 -34.1117 8.9151 -57.7431 -616.7493 -633.0134 -108.0295 -11.6954 -1.0497 6.4744 0 -718.4351667 8.853E-9 5.586E-5 -0.4738738,2.9210936,-2.4472197,-0.5710906,5.6330096,1.8281702 C01 [X(C8H9F3N2)] -2.0949984 0.5258254 -0.3482747 @ -0.000093592 -0.000102824 -0.000033096 -0.000001802 -0.000048016 0.000029978 0.000007658 0.000003227 -0.000094800 -0.000131797 -0.000056257 0.000060016 0.000160151 -0.000021802 0.000066055 -0.000010059 0.000175586 -0.000021491 0.000000075 -0.000045543 -0.000002746 -0.000036682 0.000050373 0.000027340 -0.000055840 -0.000037349 0.000004458 0.000067243 -0.000096579 -0.000000376 0.000073768 -0.000044321 -0.000028482 -0.000035305 -0.000019953 0.000008646 0.000101336 0.000162906 0.000072563 -0.000009021 -0.000008027 0.000022020 -0.000013228 0.000018224 0.000017388 0.000006575 0.000002600 -0.000004299 -0.000012052 0.000016295 -0.000017232 -0.000002212 0.000015098 0.000007144 0.000007523 -0.000003246 -0.000002353 0.000024590 0.000002348 -0.000054960 -0.000036739 0.000029780 -0.000026774 -0.000010589 0.000007482 -0.000028999 181.09420959999994 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,1,2,3,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22FFFNNC3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4s6;;s6;s6;s8s9;s8s10;s1s2s3s8;s7;s7;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052973 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9F3N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 181.09420959999994 0 1 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,1,2,3,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22FFFNNC3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4s6;;s6;s6;s8s9;s8s10;s1s2s3s8;s7;s7;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13382.inp" -scrdir="/scratch/" chk=000052973-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 000052973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 1 1 2 2 0 0 0 0 0 0 0 0 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| 0.000209 0.000071 0.146374 0.034948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.436448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.3981881664 148 348 148 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 0 181.09420959999994 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,1,2,3,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22FFFNNC3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4s6;;s6;s6;s8s9;s8s10;s1s2s3s8;s7;s7;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269997 0.000000 2.270000 2.259837 0.000000 7.435587 7.220043 6.980815 0.000000 8.799943 8.539591 8.392624 1.420200 0.000000 5.077716 5.052919 5.050966 2.481978 3.758051 0.000000 6.564121 6.528203 6.540056 1.480002 2.428303 1.523997 0.000000 2.434364 2.434926 2.435157 5.102694 6.472527 2.835579 4.359213 0.000000 4.197100 4.719303 4.707932 3.725142 4.933149 1.416591 2.554497 2.439420 0.000000 4.877408 4.331879 4.335274 2.909057 4.236508 1.419755 2.557239 2.443270 2.441858 0.000000 2.786320 3.544023 3.534133 4.882148 6.182405 2.460065 3.855980 1.412530 1.410804 2.826937 0.000000 3.738389 3.009778 3.016431 4.283399 5.634594 2.456891 3.853329 1.417334 2.821652 1.407364 2.453521 0.000000 1.413828 1.424479 1.425264 6.555465 7.936758 4.334445 5.858033 1.499043 3.821191 3.806188 2.533285 2.511464 0.000000 7.024816 6.777018 7.125170 2.077175 2.559879 2.170913 1.106011 4.838172 3.134788 3.010809 4.377464 4.286272 6.307375 0.000000 6.829432 7.128015 7.035261 2.178891 2.816084 2.166874 1.117027 4.848650 2.643949 3.450875 4.047860 4.613661 6.325066 1.779932 0.000000 4.826991 5.630120 5.612584 4.055695 5.077097 2.178253 2.757773 3.430577 1.096265 3.437020 2.170605 3.917896 4.701224 3.292100 2.396698 0.000000 5.863442 5.060653 5.064397 2.586430 3.772897 2.166012 2.738526 3.442078 3.426083 1.094096 3.920875 2.181337 4.690940 3.056913 3.784255 4.331240 0.000000 2.414380 3.797818 3.781751 5.838762 7.098304 3.451662 4.733313 2.175972 2.180233 3.920790 1.093863 3.443843 2.749604 5.233576 4.736667 2.504493 5.014729 0.000000 4.102420 2.864904 2.880481 4.938778 6.240442 3.449233 4.731117 2.181931 3.916782 2.175324 3.444640 1.095134 2.713383 5.098993 5.580070 5.013019 2.520299 4.346764 0.000000 7.320614 7.267358 6.703986 1.032827 2.076079 2.723205 2.101436 5.063493 3.820650 3.064361 4.872823 4.295885 6.457447 2.968266 2.547636 4.170313 2.829902 5.796374 4.924984 0.000000 9.334051 9.275707 9.002450 2.107240 1.027027 4.338560 2.941299 7.091842 5.345251 4.998913 6.655645 6.374315 8.566124 3.187102 2.949262 5.310471 4.648308 7.489487 7.044854 2.446235 0.000000 9.368385 8.894349 8.783359 2.052703 1.020107 4.407125 3.224713 6.976375 5.692384 4.607026 6.858295 5.979027 8.396049 3.215902 3.777840 5.952375 3.921888 7.832037 6.431906 2.636048 1.731418 0.000000 C8H9F3N2 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 0 181.09420959999994 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,1,2,3,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:22FFFNNC3CC3C3C3C3C3CHHHHHHHHH/rB:;;;s4;;s4s6;;s6;s6;s8s9;s8s10;s1s2s3s8;s7;s7;s9;s10;s11;s12;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2960726 0.3095336 0.2908619 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= 24171 LenC2= 4186 LenP2D= 14447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.63D-04 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.217691375316 -718.294385176820 -0.076693801504 -718.417585912653 -0.123200735833 -718.425893458935 -0.008307546282 -718.433953792877 -0.008060333942 -718.435006868141 -0.001053075265 -718.435048559473 -0.000041691332 -718.435050067672 -0.000001508199 -718.435139303729 -0.000089236057 -718.435139430661 -0.000000126932 -718.435139473462 -0.000000042801 -718.435139557970 -0.000000084509 -718.435139561102 -0.000000003132 -718.435139561286 -0.000000000184 -718.435139561300 -0.000000000014 -718.435139561294 0.000000000006 -718.435139561 16 7.151385767292e+02 -3.247593050882e+03 1.034621146425e+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=62452430. 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= 2.36D+02 1.01D+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= 6.20D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 2.44D-01 6.93D-02. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 1.10D-04 2.08D-03. 46 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 1.59D-08 1.26D-05. 7 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 2.11D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 5.41D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.000 -0.099 99.486 -3.223 3.190 57.312 235.523 1.825 201.704 -9.854 9.528 92.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.100S 2017-05-18T02:49:31.000+02:00 -24.30261 -24.29466 -24.29452 -14.02016 -14.00642 -10.14719 -9.94456 -9.93479 -9.93416 -9.93152 -9.93056 -9.92458 -9.91956 -1.18124 -1.10798 -1.09986 -0.88646 -0.80653 -0.74787 -0.70731 -0.69634 -0.64393 -0.59607 -0.57299 -0.54807 -0.51042 -0.50783 -0.50773 -0.48113 -0.46015 -0.44018 -0.42580 -0.41073 -0.39775 -0.39317 -0.38448 -0.38164 -0.37489 -0.35802 -0.35171 -0.34923 -0.33714 -0.33191 -0.32120 -0.31962 -0.24728 -0.24468 -0.19735 -0.19048 -0.07409 -0.05729 0.03531 0.04112 0.04750 0.05725 0.06930 0.08877 0.10486 0.11016 0.13335 0.13944 0.14286 0.15317 0.16005 0.17114 0.17587 0.18246 0.19310 0.20757 0.22345 0.24952 0.25588 0.26823 0.29321 0.30571 0.31673 0.32131 0.32644 0.33513 0.34469 0.35385 0.37062 0.38120 0.39096 0.39764 0.40727 0.41073 0.41417 0.43747 0.44624 0.45039 0.48496 0.49411 0.50252 0.53009 0.55776 0.60799 0.62000 0.64149 0.65260 0.66022 0.71605 0.72134 0.74285 0.76988 0.77789 0.80343 0.82044 0.87567 0.89446 0.90655 0.92803 0.93648 0.94279 0.95653 0.96230 0.99578 1.01080 1.02434 1.04780 1.05102 1.08488 1.09589 1.12374 1.15416 1.17074 1.21555 1.24326 1.27361 1.38001 1.42728 1.46917 1.76693 1.86313 2.19566 22.23865 22.40889 22.52397 22.55897 22.60272 22.64213 22.70710 22.76490 31.39707 31.45924 52.90139 52.94030 53.06727 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 F F F N N C C C C C C C C H H H H H H H H H -0.167704 -0.168882 -0.169858 -0.319838 -0.577245 0.443904 -0.452927 0.299530 -0.421580 -0.356706 -0.369579 -0.315217 0.257046 0.253037 0.195074 0.242244 0.281607 0.263627 0.257422 0.255388 0.268946 0.301711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F N N C C C C C C C C -0.167704 -0.168882 -0.169858 -0.064450 -0.006588 0.443904 -0.004817 0.299530 -0.179336 -0.075099 -0.105952 -0.057794 0.257046 0.00000 2.10199841e+00 3.24285008e-01 5.12025575e-01 1.45999801e+02 -9.93058188e-02 9.94858386e+01 -3.22326229e+00 3.18961566e+00 5.73122243e+01 -15.1438 -6.1363 -1.3575 -0.0001 0.0009 0.0010 7.8340 38.3843 78.1846 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 -11.6688 38.3716 78.1800 85.1967 125.6481 178.7917 232.9782 255.9107 316.8622 357.8947 365.4560 404.6137 408.3286 416.7532 456.0999 467.2226 515.3034 563.8247 603.2080 630.5780 689.5103 715.8502 734.5492 816.1629 839.4349 857.2816 958.1209 973.7848 985.1862 989.6209 990.7468 1021.0145 1028.6478 1069.1531 1125.3687 1159.8922 1185.0047 1192.9203 1215.0114 1242.1110 1282.2206 1301.2051 1335.1100 1392.9961 1408.8618 1465.5626 1476.6519 1506.6836 1586.4318 1624.6530 1653.0936 2883.9526 3024.5347 3132.3946 3147.4672 3168.5106 3171.9388 3360.2690 3420.0601 3594.8988 6.0798 4.5476 4.9602 2.3340 5.6583 5.8055 5.8739 6.8699 2.9450 3.4112 5.6721 2.9096 1.7331 3.1835 2.0713 2.8316 10.3143 3.9278 8.2122 6.8741 4.8513 1.7550 2.7550 3.0806 1.6753 1.2612 1.5916 2.1188 3.5337 1.7335 4.4775 6.1428 2.8099 2.3963 1.4413 2.4231 1.1997 1.1882 2.3245 1.5257 4.1642 1.3928 1.6153 4.1139 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