Gaussian 09 GINC-KIMIK2108 CBGUSER 000158178 EM64L-G09RevD.01 2-Sep-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,7,8,10,5,4,6,9,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s1;s10;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s3;s3;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4173.inp" -scrdir="/scratch/" chk=000158178.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 000158178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 6 22 23 5 7 8 12 6 13 14 9 15 16 17 18 19 20 21 11 24 25 26 27 28 1.3661 1.431 1.2247 1.4656 1.0196 1.0194 1.5433 1.5316 1.5293 1.0965 1.5354 1.099 1.0987 1.5176 1.0943 1.0959 1.0929 1.0955 1.095 1.0951 1.0953 1.5138 1.0958 1.0957 1.0934 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 6 6 22 5 5 5 7 7 8 4 4 4 6 6 13 3 3 3 5 5 9 4 4 4 16 16 17 4 4 4 19 19 20 1 1 2 1 1 1 11 11 24 10 10 10 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 22 23 23 7 8 12 8 12 12 6 13 14 13 14 14 5 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 6 6 11 24 25 24 25 25 26 27 28 27 28 28 115.5496 109.5984 109.532 106.1335 109.6869 112.4553 109.2773 109.5819 108.473 107.2633 115.0837 107.9268 108.8583 109.304 109.0822 106.2179 110.2745 106.601 106.9027 111.3586 111.7157 109.7658 110.4527 112.3632 111.3252 106.5345 107.6393 108.2952 110.5796 110.9603 111.2393 107.8222 107.9902 108.1182 125.6586 109.5033 124.8219 109.0083 109.4388 109.4781 109.7325 109.7553 109.4135 110.9699 110.5943 110.5778 108.864 108.864 106.8569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 9 9 9 22 22 22 23 23 23 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 3 3 5 5 15 15 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 10 10 10 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 6 11 24 25 5 9 15 5 9 15 6 13 14 6 13 14 6 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 9 15 3 9 15 3 9 15 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 -0.004 -178.5956 179.9994 -59.9832 59.9305 174.7644 -64.2195 53.1298 58.7063 179.7223 -62.9284 57.3616 179.7095 -65.4123 179.5728 -58.0793 56.7989 -61.4321 60.9159 175.7941 174.5581 -66.6337 55.0349 50.6504 169.4586 -68.8728 -66.153 52.6552 174.3238 58.6816 178.2805 -61.3106 -179.0478 -59.4489 60.96 -61.4851 58.1138 178.5228 -179.4789 62.3895 -60.7446 58.9162 -59.2153 177.6506 -56.8249 -174.9564 61.9095 144.1399 -34.4663 -95.5391 85.8548 28.7027 -149.9034 179.9141 -59.1613 59.0006 60.0782 -178.9972 -60.8352 -60.1882 60.7364 178.8983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4828 LenP2D= 16446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.75D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00175 0.00318 0.00337 0.00393 0.00429 0.00582 0.00936 0.01637 0.02150 0.03284 0.03568 0.03899 0.04687 0.04917 0.05068 0.05196 0.05379 0.05463 0.05491 0.05496 0.05556 0.05616 0.05633 0.05797 0.05812 0.06675 0.08989 0.11173 0.12699 0.13566 0.14998 0.15638 0.15885 0.15966 0.15998 0.16015 0.16024 0.16036 0.16110 0.16125 0.16244 0.16706 0.17686 0.18000 0.20160 0.22327 0.22689 0.23769 0.25734 0.26892 0.28073 0.29534 0.29815 0.30447 0.31289 0.32159 0.33469 0.33803 0.33969 0.34134 0.34164 0.34178 0.34207 0.34233 0.34243 0.34252 0.34305 0.34366 0.34472 0.34722 0.34758 0.35551 0.40319 0.44522 0.47470 0.54306 0.90156 RFO step: Lambda=-7.25343261D-08. 1 2 3 0.00130609 0.00000219 0.00000000 0.00000136 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64083 2.83194 2.37147 2.78896 1.93946 1.94186 2.93134 2.92515 2.92458 2.09946 2.93175 2.09729 2.09237 2.91294 2.08386 2.09034 2.08749 2.09298 2.09025 2.08962 2.09238 2.88198 2.08823 2.08837 2.08883 2.08517 2.08533 2.03112 1.98673 1.95987 1.94279 1.95912 1.91067 1.89342 1.93277 1.88612 1.87947 2.02749 1.90243 1.91586 1.88285 1.85836 1.87052 1.90781 1.95125 1.89241 1.91366 1.91339 1.88489 1.93158 1.95135 1.93041 1.87740 1.87981 1.89084 1.94272 1.93949 1.93164 1.88490 1.88192 1.88077 2.14809 1.95013 2.18487 1.86403 1.88992 1.88750 1.96706 1.96663 1.88582 1.91682 1.93702 1.93558 1.89088 1.89079 1.89150 -0.02253 3.13305 -3.10742 -0.98462 1.05483 2.94461 -1.21649 0.85950 -1.11104 1.01105 3.08704 1.03546 -3.11717 -1.07332 -3.09399 -0.96345 1.08041 -1.04749 1.08306 3.12691 3.06412 -1.12653 0.98226 0.92283 3.01536 -1.15904 -1.13184 0.96069 3.06948 0.99397 3.09558 -1.09861 -3.12002 -1.01841 1.07060 -1.06129 1.04032 3.12932 -3.13354 1.00500 -1.06144 1.00879 -1.13585 3.08089 -0.99428 -3.13892 1.07782 2.27694 -0.85032 -1.88754 1.26839 0.19650 -2.93076 3.13954 -1.05329 1.05021 1.06628 -3.12655 -1.02305 -1.07360 1.01676 3.12026 -0.00005 -0.00004 0.00002 -0.00007 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00016 0.00004 -0.00014 -0.00007 -0.00004 -0.00008 0.00014 -0.00006 0.00004 -0.00007 0.00000 0.00001 0.00001 -0.00007 0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00013 0.00037 0.00033 0.00030 -0.00022 0.00002 0.00005 0.00000 0.00023 -0.00006 -0.00021 -0.00012 0.00000 0.00002 0.00024 0.00009 0.00027 -0.00017 -0.00032 0.00004 0.00016 0.00002 0.00001 0.00007 -0.00009 -0.00003 0.00005 -0.00001 0.00004 -0.00002 -0.00005 -0.00005 0.00013 -0.00005 -0.00003 0.00006 -0.00004 0.00007 0.00004 -0.00001 0.00000 -0.00009 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00006 0.00015 0.00174 0.00180 0.00182 -0.00026 -0.00013 -0.00042 0.00077 0.00090 0.00061 0.00038 0.00017 0.00021 0.00024 0.00002 0.00007 0.00020 -0.00001 0.00003 -0.00040 -0.00038 -0.00041 -0.00026 -0.00024 -0.00027 -0.00032 -0.00030 -0.00033 -0.00118 -0.00123 -0.00134 -0.00145 -0.00150 -0.00161 -0.00121 -0.00126 -0.00137 -0.00017 -0.00016 -0.00031 0.00012 0.00012 -0.00002 -0.00012 -0.00011 -0.00026 -0.00275 -0.00254 -0.00250 -0.00228 -0.00227 -0.00205 0.00022 0.00021 0.00018 0.00013 0.00012 0.00010 0.00020 0.00019 0.00016 0.00002 -0.00004 0.00003 -0.00010 -0.00001 -0.00001 0.00006 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00012 -0.00013 -0.00017 0.00003 0.00015 -0.00006 -0.00008 -0.00011 0.00007 -0.00004 0.00004 -0.00001 -0.00007 0.00007 0.00002 -0.00004 0.00015 0.00009 -0.00015 -0.00002 -0.00003 0.00004 0.00001 -0.00010 0.00003 0.00000 0.00002 -0.00003 0.00000 0.00006 0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00005 0.00009 -0.00005 0.00007 -0.00010 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00023 -0.00022 0.00253 0.00269 0.00265 0.00059 0.00047 0.00058 0.00014 0.00002 0.00012 0.00036 0.00027 0.00031 0.00039 0.00029 0.00034 0.00052 0.00043 0.00047 0.00092 0.00099 0.00096 0.00076 0.00083 0.00080 0.00079 0.00086 0.00083 0.00006 0.00005 0.00009 0.00015 0.00014 0.00018 0.00001 0.00001 0.00004 -0.00060 -0.00066 -0.00052 -0.00056 -0.00062 -0.00048 -0.00058 -0.00064 -0.00050 -0.00047 -0.00046 -0.00053 -0.00052 -0.00065 -0.00064 0.00033 0.00031 0.00031 0.00016 0.00014 0.00013 0.00024 0.00022 0.00022 -0.00008 -0.00020 0.00007 -0.00023 -0.00008 -0.00005 -0.00002 0.00014 -0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00026 0.00020 0.00013 -0.00019 0.00017 -0.00001 -0.00008 0.00012 0.00001 -0.00025 -0.00008 -0.00001 -0.00005 0.00031 0.00011 0.00023 -0.00002 -0.00023 -0.00011 0.00015 -0.00002 0.00004 0.00008 -0.00019 0.00001 0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00009 -0.00005 -0.00003 0.00009 -0.00005 0.00011 0.00012 -0.00006 0.00006 -0.00019 -0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00005 -0.00002 -0.00029 -0.00007 0.00427 0.00448 0.00447 0.00033 0.00034 0.00016 0.00091 0.00092 0.00073 0.00075 0.00044 0.00052 0.00063 0.00032 0.00040 0.00073 0.00042 0.00050 0.00052 0.00061 0.00055 0.00050 0.00059 0.00053 0.00047 0.00056 0.00049 -0.00112 -0.00118 -0.00125 -0.00130 -0.00136 -0.00143 -0.00120 -0.00126 -0.00133 -0.00077 -0.00082 -0.00082 -0.00045 -0.00050 -0.00050 -0.00071 -0.00076 -0.00076 -0.00323 -0.00300 -0.00303 -0.00280 -0.00292 -0.00269 0.00055 0.00052 0.00049 0.00029 0.00026 0.00023 0.00044 0.00042 0.00038 2.64074 2.83174 2.37154 2.78872 1.93938 1.94180 2.93132 2.92529 2.92453 2.09946 2.93169 2.09728 2.09236 2.91296 2.08382 2.09034 2.08748 2.09298 2.09024 2.08963 2.09236 2.88200 2.08822 2.08841 2.08883 2.08518 2.08532 2.03109 1.98699 1.96008 1.94292 1.95893 1.91084 1.89341 1.93268 1.88624 1.87948 2.02724 1.90235 1.91585 1.88280 1.85867 1.87064 1.90803 1.95123 1.89218 1.91356 1.91354 1.88487 1.93163 1.95143 1.93022 1.87740 1.87987 1.89085 1.94273 1.93947 1.93166 1.88485 1.88201 1.88072 2.14805 1.95022 2.18482 1.86415 1.89005 1.88745 1.96713 1.96644 1.88578 1.91681 1.93700 1.93558 1.89088 1.89084 1.89148 -0.02282 3.13298 -3.10314 -0.98014 1.05930 2.94494 -1.21615 0.85966 -1.11013 1.01197 3.08777 1.03621 -3.11674 -1.07280 -3.09337 -0.96313 1.08081 -1.04677 1.08347 3.12741 3.06464 -1.12592 0.98280 0.92333 3.01595 -1.15851 -1.13137 0.96125 3.06998 0.99285 3.09440 -1.09985 -3.12132 -1.01976 1.06917 -1.06249 1.03907 3.12800 -3.13431 1.00418 -1.06227 1.00834 -1.13635 3.08039 -0.99499 -3.13968 1.07706 2.27371 -0.85332 -1.89056 1.26559 0.19358 -2.93346 3.14009 -1.05276 1.05070 1.06657 -3.12628 -1.02282 -1.07315 1.01718 3.12064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.006401 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.533327e-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 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 6 22 23 5 7 8 12 6 13 14 9 15 16 17 18 19 20 21 11 24 25 26 27 28 1.3975 1.4986 1.2549 1.4759 1.0263 1.0276 1.5512 1.5479 1.5476 1.111 1.5514 1.1098 1.1072 1.5415 1.1027 1.1062 1.1047 1.1076 1.1061 1.1058 1.1072 1.5251 1.105 1.1051 1.1054 1.1034 1.1035 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 6 6 22 5 5 5 7 7 8 4 4 4 6 6 13 3 3 3 5 5 9 4 4 4 16 16 17 4 4 4 19 19 20 1 1 2 1 1 1 11 11 24 10 10 10 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 22 23 23 7 8 12 8 12 12 6 13 14 13 14 14 5 9 15 9 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 6 6 11 24 25 24 25 25 26 27 28 27 28 28 116.3747 113.8313 112.2924 111.3137 112.2491 109.4734 108.4852 110.7394 108.0666 107.6856 116.1666 109.0012 109.7707 107.8794 106.4764 107.1731 109.3094 111.7984 108.427 109.6448 109.6293 107.996 110.6714 111.8043 110.6044 107.5669 107.7053 108.337 111.3097 111.1245 110.6751 107.9966 107.8262 107.7603 123.0764 111.7343 125.184 106.8013 108.2846 108.1459 112.7044 112.6798 108.0493 109.8258 110.9834 110.9003 108.3395 108.3344 108.3749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 9 9 9 22 22 22 23 23 23 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 4 4 4 13 13 13 14 14 14 3 3 5 5 15 15 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 9 9 10 10 10 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,7,8,10,5,4,6,9,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s1;s10;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s3;s3;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305785 0.000000 3.505131 2.757134 0.000000 3.234084 3.960833 3.868227 0.000000 3.236371 3.248820 2.462724 1.543252 0.000000 2.356619 2.434266 1.465579 2.597747 1.535431 0.000000 3.372890 4.787191 4.367814 1.531596 2.513949 3.032355 0.000000 4.705192 5.180864 5.015442 1.529295 2.554076 3.947299 2.500913 0.000000 1.366083 1.224689 2.392071 3.104978 2.521514 1.517615 3.680829 4.503415 0.000000 1.431047 2.713419 4.671322 4.348511 4.499944 3.688648 4.556015 5.694697 2.366510 0.000000 2.398083 4.203023 5.857805 4.987480 5.465109 4.738034 4.808896 6.273481 3.662296 1.513839 0.000000 2.730983 3.516527 4.192759 1.096521 2.168252 2.857038 2.147655 2.129880 2.783517 3.577971 4.230297 0.000000 3.712757 3.067335 2.699088 2.152553 1.098991 2.163559 3.454937 2.758179 2.753631 4.779207 5.914161 2.479096 0.000000 4.162484 4.187938 2.679124 2.164428 1.098658 2.160460 2.782417 2.762615 3.462478 5.498880 6.391806 3.067243 1.757632 0.000000 2.426036 3.248946 2.068348 2.886197 2.190541 1.094319 2.727180 4.295472 2.150337 3.832401 4.595701 3.253314 3.085985 2.530868 0.000000 3.999101 5.587491 5.441854 2.172538 3.473173 4.069754 1.095934 2.673028 4.518013 4.970019 4.954707 2.527674 4.295688 3.749918 3.763623 0.000000 2.649067 4.416151 4.136613 2.194061 2.838226 2.767487 1.092883 3.465873 3.222069 3.837951 3.992066 2.468648 3.821376 3.256931 2.214604 1.754193 0.000000 4.168010 5.412169 4.408454 2.183172 2.730402 3.299797 1.095496 2.832570 4.300395 5.458531 5.742641 3.069521 3.741032 2.550484 2.857429 1.768841 1.773744 0.000000 5.062003 5.085835 5.144176 2.171440 2.798839 4.244434 3.461845 1.095039 4.654061 5.936133 6.685821 2.477576 2.551683 3.095786 4.824614 3.696135 4.322521 3.826734 0.000000 5.097559 5.857149 5.956477 2.176259 3.506875 4.764695 2.748441 1.095082 5.147338 5.934862 6.288104 2.461182 3.754954 3.777543 4.998536 2.462495 3.710462 3.211560 1.769846 0.000000 5.398250 5.852332 5.170111 2.179892 2.829543 4.265409 2.764945 1.095268 5.120047 6.523163 7.092414 3.056967 3.140675 2.590786 4.501919 2.999011 3.811554 2.655443 1.771885 1.773357 0.000000 3.572347 2.923185 1.019602 4.628356 3.350575 2.046941 4.931406 5.892063 2.616387 4.618588 5.762004 4.856509 3.653985 3.595621 2.308866 5.991336 4.493622 4.989382 6.077257 6.776021 6.073967 0.000000 4.296331 3.749938 1.019379 4.101784 2.651095 2.045980 4.477489 5.085402 3.293946 5.558993 6.649769 4.655036 2.987460 2.429592 2.370118 5.570754 4.376208 4.267169 5.274044 6.074831 5.020376 1.629831 0.000000 2.071798 2.687550 5.026547 4.311112 4.563569 4.041575 4.813461 5.475585 2.645815 1.095775 2.147690 3.371298 4.627485 5.637158 4.413978 5.147278 4.306002 5.789507 5.549978 5.667479 6.410831 5.132961 5.936501 0.000000 2.072215 2.687266 4.711633 5.190919 5.074701 4.026422 5.418924 6.579474 2.645988 1.095679 2.147906 4.496872 5.289691 6.036222 4.187681 5.936085 4.638083 6.230080 6.763007 6.915383 7.361394 4.456172 5.656702 1.788676 0.000000 3.355378 4.831595 6.760475 5.938508 6.430919 5.711586 5.841783 7.152426 4.505561 2.161465 1.093387 5.091058 6.781475 7.398463 5.638935 5.913921 5.064666 6.804166 7.486985 7.104635 8.029874 6.621844 7.604347 2.496349 2.497344 0.000000 2.655743 4.629937 5.872438 5.352368 5.727367 4.824920 4.911784 6.723702 3.949232 2.157925 1.094923 4.774259 6.319951 6.543234 4.456566 5.110864 3.945097 5.714686 7.250167 6.782555 7.425858 5.641825 6.594091 3.062104 2.496075 1.780028 0.000000 2.654291 4.629441 6.122514 4.518099 5.286069 4.835930 4.244798 5.666243 3.948074 2.157812 1.095049 3.751666 5.785248 6.181677 4.664783 4.184467 3.553862 5.237478 6.153256 5.527009 6.499995 6.180374 6.830228 2.496240 3.062180 1.780131 1.758796 0.000000 1.1924470 0.7539026 0.5478622 -9.93267 -9.89577 -9.89186 -9.89111 -9.87471 -9.86944 -1.02809 -0.94540 -0.82155 -0.73381 -0.71446 -0.65842 -0.61105 -0.60726 -0.55860 -0.51604 -0.50041 -0.45478 -0.45354 -0.43271 -0.41637 -0.40007 -0.39395 -0.37927 -0.37066 -0.35843 -0.35566 -0.35041 -0.33481 -0.32981 -0.31834 -0.31256 -0.29471 -0.28278 -0.27940 -0.27511 -0.25727 -0.22140 -0.17764 -0.03721 0.06282 0.07376 0.08798 0.09533 0.10771 0.11571 0.11736 0.13300 0.13863 0.14645 0.15024 0.15450 0.16229 0.16942 0.17299 0.18442 0.18603 0.18899 0.19508 0.19872 0.20310 0.21250 0.22707 0.23759 0.24662 0.25421 0.26420 0.27093 0.27781 0.28269 0.31114 0.31692 0.31891 0.33065 0.33871 0.35772 0.35818 0.37176 0.38094 0.39442 0.42789 0.43273 0.45121 0.47513 0.47905 0.49065 0.49456 0.51171 0.52332 0.54818 0.55963 0.59032 0.65465 0.70001 0.72089 0.73872 0.79128 0.80002 0.85605 0.86893 0.88604 0.90817 0.91934 0.94822 0.96696 0.97491 0.98679 1.02559 1.03001 1.04815 1.05850 1.06316 1.07265 1.08970 1.09743 1.11298 1.14126 1.15825 1.20405 1.20894 1.25984 1.27689 1.32786 1.35155 1.42018 1.53553 1.70288 1.78973 22.42564 22.49807 22.53345 22.62306 22.63644 22.65391 22.67403 22.69091 31.51016 41.52333 41.56558 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80623 -18.75445 -13.97100 -10.01722 -9.95115 -9.93267 -9.89577 -9.89186 -9.89111 -9.87471 -9.86944 -1.02809 -0.94540 -0.82155 -0.73381 -0.71446 -0.65842 -0.61105 -0.60726 -0.55860 -0.51604 -0.50041 -0.45478 -0.45354 -0.43271 -0.41637 -0.40007 -0.39395 -0.37927 -0.37066 -0.35843 -0.35566 -0.35041 -0.33481 -0.32981 -0.31834 -0.31256 -0.29471 -0.28278 -0.27940 -0.27511 -0.25727 -0.22140 -0.17764 -0.03721 0.06282 0.07376 0.08798 0.09533 0.10771 0.11571 0.11736 0.13300 0.13863 0.14645 0.15024 0.15450 0.16229 0.16942 0.17299 0.18442 0.18603 0.18899 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5.149096 5.283895 2.543501 4.357565 3.819072 3.874155 0.000000 2.822643 4.389483 4.255267 2.210559 2.885713 2.878017 1.104652 3.517569 3.254280 4.000015 4.196370 2.495782 3.888632 3.269951 2.304820 1.783660 0.000000 4.376347 5.405165 4.555262 2.197587 2.803424 3.445524 1.107555 2.854353 4.366601 5.657270 5.982245 3.095673 3.812224 2.611188 2.994209 1.787581 1.793530 0.000000 5.323759 4.774474 5.076229 2.205176 2.764341 4.225508 3.518380 1.106111 4.595800 6.175721 7.117070 2.519741 2.483278 3.117599 4.815581 3.774168 4.380497 3.864396 0.000000 5.412164 5.586743 5.969705 2.202585 3.504879 4.813791 2.795349 1.105780 5.127386 6.207797 6.793916 2.508903 3.733623 3.809104 5.055600 2.535154 3.784381 3.223200 1.789418 0.000000 5.641120 5.648208 5.139136 2.197983 2.804304 4.279380 2.813176 1.107240 5.094342 6.752424 7.469370 3.093032 3.094464 2.599884 4.517749 3.087901 3.855964 2.672556 1.788664 1.787646 0.000000 3.667028 3.356131 1.026317 4.710280 3.390873 2.110800 5.099602 5.918746 2.839640 4.850853 5.869208 4.955778 3.669853 3.549187 2.388954 6.171826 4.678462 5.165272 6.057190 6.852282 6.069211 0.000000 4.007167 2.782008 1.027587 4.196219 2.733184 2.093954 5.070800 5.122415 2.729743 5.090211 6.365591 4.401849 2.499237 3.020824 2.981230 6.100467 4.954646 5.221960 4.980100 6.130940 5.337406 1.695855 0.000000 2.122739 2.686927 5.192612 4.367322 4.679466 4.130568 4.791319 5.563267 2.701239 1.105044 2.201802 3.416288 4.833708 5.734274 4.419547 5.074627 4.257722 5.798356 5.684645 5.748895 6.497373 5.401750 5.302969 0.000000 2.121002 2.723645 4.848565 5.339617 5.204398 4.150610 5.641431 6.717582 2.728038 1.105120 2.201558 4.611987 5.403683 6.154025 4.342247 6.150215 4.886179 6.484358 6.853458 7.095032 7.512534 4.718529 5.014605 1.788619 0.000000 3.400965 4.897714 6.873898 6.224579 6.649371 5.834405 6.066976 7.525270 4.593195 2.165910 1.105360 5.415223 7.065111 7.570313 5.690580 6.172242 5.233491 7.010279 7.882662 7.552639 8.370478 6.789768 7.221471 2.551125 2.553471 0.000000 2.682456 4.684681 5.898973 5.776641 5.988688 4.943511 5.372132 7.238151 4.017220 2.179134 1.103427 5.235204 6.598432 6.746288 4.540892 5.675526 4.359968 6.132060 7.733533 7.420738 7.904937 5.668321 6.448632 3.115772 2.549701 1.790785 0.000000 2.679776 4.661440 6.180838 4.886691 5.533660 4.922053 4.464728 6.176893 3.995635 2.178150 1.103508 4.215353 6.136225 6.360399 4.609483 4.481354 3.634992 5.395038 6.715341 6.141585 6.942027 6.244847 6.671900 2.551014 3.114916 1.790793 1.789682 0.000000 1.2168122 0.6846607 0.5279169 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= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4809 LenP2D= 16284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.214078316320 -519.331796449157 -0.117718132836 -519.419874122143 -0.088077672986 -518.760161617586 0.659712504557 -519.494406325286 -0.734244707700 -519.551326794340 -0.056920469055 -519.558963028822 -0.007636234482 -519.559227993411 -0.000264964589 -519.559250835126 -0.000022841716 -519.559328654361 -0.000077819235 -519.559328579701 0.000000074660 -519.559328862097 -0.000000282395 -519.559328942364 -0.000000080267 -519.559328968777 -0.000000026413 -519.559328969410 -0.000000000633 -519.559328969439 -0.000000000029 -519.559328969441 -0.000000000003 -519.559328969 17 5.176867750266e+02 -2.559855513679e+03 8.489180265566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 2818572288 MDV= 2763987439 LenX= 2763987439 LenY= 2763966262 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.59355319e-02 -8.48528563e-01 9.79676090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007325156 -0.010505388 0.016474076 0.018689540 0.013056046 -0.028265146 -0.007163350 0.013537477 0.001160783 -0.000631805 0.000433419 0.011452751 -0.001691891 -0.006528267 -0.010061985 -0.001347307 0.008079810 0.001145367 0.003602500 -0.008215165 0.001406724 -0.000160767 0.004991978 -0.003919845 -0.026915291 0.001236783 0.020317087 0.025933579 -0.013596615 -0.011255388 -0.005440229 -0.002937237 0.006758759 0.007383591 -0.000880707 -0.003579769 0.002313600 0.006730814 -0.003484411 -0.005300339 0.001905840 0.005474311 0.001398947 -0.018352312 0.004258871 -0.001753136 -0.007256380 0.000040271 0.006070731 0.002127931 0.002511790 -0.006053983 0.002822208 0.004082529 -0.002519681 0.002696742 -0.007184330 0.000032659 -0.006489614 -0.000390964 -0.006341668 0.001472157 0.003931553 0.010951276 0.007532173 -0.000875739 -0.012358651 0.004079742 -0.000161424 0.000220153 0.003169257 -0.007555718 0.003121372 0.006905224 -0.003191977 0.005562019 -0.001327855 -0.003251087 0.002928327 0.000872615 0.005998859 -0.003205042 -0.005560677 -0.001835950 0.028265146 0.008564014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.579340792705 -519.579443906219 -0.000103113514 -519.579561085760 -0.000117179541 -519.579561053042 0.000000032718 -519.579561463817 -0.000000410775 -519.579561449870 0.000000013947 -519.579561498825 -0.000000048955 -519.579561500235 -0.000000001410 -519.579561500268 -0.000000000033 -519.579561500286 -0.000000000019 -519.579561500 10 5.169672025360e+02 -2.535219222768e+03 8.371263298957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109090. IVT= 82830 IEndB= 82830 NGot= 2818572288 MDV= 2763987439 LenX= 2763987439 LenY= 2763966262 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= 10440 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 O O O O O O O O O O O O O O O O O O O O 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 -18.804602 -18.757262 -13.978413 -10.018718 -9.957142 -9.940189 -9.899691 -9.897877 -9.890470 -9.877508 -9.875393 -1.002721 -0.925741 -0.810823 -0.725637 -0.706033 -0.653720 -0.608173 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85922 0.95313 0.90026 1.06347 1.14610 1.19696 0.26536 0.34004 0.41503 1.13253 0.85916 0.97607 0.85017 1.21203 1.11929 1.04586 0.42191 0.37678 0.25138 1.15934 0.83110 0.83528 0.78708 1.15303 0.89612 1.01903 0.45863 0.17373 0.24574 1.17435 0.81418 0.72395 0.54875 0.88315 0.84976 0.87118 0.06355 0.04104 0.05193 1.17433 0.81414 0.72682 0.62912 0.86014 0.87597 0.91427 0.13852 0.10415 0.15976 1.17435 0.81405 0.72950 0.61105 0.86628 0.80961 0.92120 0.09695 0.01203 0.21072 1.17426 0.81433 0.72414 0.69933 0.92253 0.89968 0.88054 0.24301 0.20200 0.16367 1.17427 0.81430 0.72505 0.69908 0.87723 0.91491 0.90622 0.15698 0.22913 0.21399 1.17472 0.81382 0.80982 0.27946 0.84113 0.74501 0.82796 0.06502 0.14126 0.08248 1.17444 0.81422 0.75035 0.60041 0.76243 0.92480 0.88684 0.07786 0.11879 0.11792 1.17422 0.81437 0.72623 0.68210 0.91661 0.89177 0.91207 0.19910 0.16489 0.19153 0.51754 0.27280 0.51188 0.28527 0.51048 0.26269 0.51554 0.22707 0.51118 0.27978 0.51173 0.25277 0.50986 0.28379 0.51136 0.27299 0.51127 0.27658 0.50988 0.28310 0.50237 0.22776 0.49859 0.22354 0.51292 0.25940 0.51303 0.25928 0.50720 0.28074 0.50883 0.26150 0.50861 0.26133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.272004 -0.245191 -0.559076 -0.021850 -0.397227 -0.245735 -0.723493 -0.711154 0.219314 -0.228065 -0.672870 0.209663 0.202855 0.226825 0.257392 0.209037 0.235500 0.206347 0.215651 0.212153 0.207018 0.269862 0.277868 0.227687 0.227687 0.212063 0.229676 0.230069 0.00000 5.78838716e-01 -5.32870541e-01 2.59501469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4713 -1.3544 0.6596 2.1057 -63.5891 -67.5350 -72.1141 -0.7218 2.9086 2.9471 4.1570 0.2111 -4.3680 -0.7218 2.9086 2.9471 48.1921 30.7768 -9.3316 16.7403 -5.0793 -7.4537 6.8420 3.7406 -5.1653 13.2334 -1785.7521 -873.0844 -347.0040 -8.9705 -42.7337 40.0659 -7.4091 -12.1940 -2.2921 -478.2315 -372.6585 -224.7760 -7.9514 22.5433 7.8787 0 -519.5795615 7.809E-9 2.312E-5 3.09061,0.1569179,-3.2475278,-0.5366154,2.1624488,2.1911131 C01 [X(C8H17N1O2)] 0.5788387 -0.5328705 0.2595015 @ 0.000058904 0.000075307 -0.000011604 -0.000000694 0.000007278 -0.000027553 0.000016662 -0.000064246 0.000016554 0.000000534 0.000020629 -0.000040585 -0.000009197 -0.000013371 0.000014585 0.000000812 0.000079552 -0.000012115 0.000000795 -0.000007554 0.000048703 0.000002781 0.000007860 0.000015863 -0.000000923 -0.000092102 0.000020917 -0.000071468 -0.000017286 0.000002271 0.000005606 -0.000002647 -0.000015728 -0.000005294 -0.000001589 -0.000000149 -0.000002579 -0.000012292 0.000002493 -0.000004828 -0.000011901 -0.000003230 0.000000883 0.000018152 -0.000008241 0.000009067 0.000003460 0.000004885 -0.000010040 0.000003379 0.000000937 -0.000004915 0.000004803 -0.000004374 -0.000004267 -0.000008458 0.000003804 0.000001239 -0.000003188 0.000008726 0.000003827 -0.000011167 0.000004141 -0.000013930 0.000004015 -0.000033960 0.000007843 -0.000010211 0.000011931 0.000003339 0.000015272 -0.000003973 0.000011784 -0.000001408 0.000010856 0.000002844 0.000006107 -0.000001353 -0.000001577 0.000005673 -0.000004925 0.000002790 0.000005935 0.000001124 142.09109999999998 AuxInfo=1/0/N:11,7,8,10,5,4,6,9,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s1;s10;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s3;s3;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000158178 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,7,8,10,5,4,6,9,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s1;s10;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s3;s3;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7880.inp" -scrdir="/scratch/" chk=000158178-Freq.chk nprocshared=8 mem=21GB #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 000158178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000065 0.101844 0.032668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.142471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.5461250665 144 332 144 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,7,8,10,5,4,6,9,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s1;s10;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s3;s3;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332803 0.000000 3.559203 2.997665 0.000000 3.473634 3.768020 3.895355 0.000000 3.414759 3.171232 2.469670 1.551200 0.000000 2.434006 2.486002 1.475853 2.633554 1.551416 0.000000 3.592906 4.702746 4.483559 1.547922 2.573051 3.149071 0.000000 4.972304 4.920541 4.993408 1.547619 2.530210 3.961821 2.547123 0.000000 1.397465 1.254930 2.498767 3.075973 2.528034 1.541463 3.705465 4.463523 0.000000 1.498597 2.763587 4.822439 4.557412 4.691312 3.825656 4.743723 5.932775 2.461582 0.000000 2.427529 4.251969 5.932528 5.314978 5.692501 4.844914 5.082497 6.691204 3.729273 1.525076 0.000000 2.992397 3.229505 4.213642 1.110989 2.175623 2.877205 2.167258 2.161966 2.717539 3.788738 4.609393 0.000000 3.929245 2.966965 2.674494 2.181518 1.109840 2.167000 3.521771 2.716620 2.782244 5.012958 6.202080 2.510855 0.000000 4.286133 4.158850 2.644592 2.189550 1.107235 2.146452 2.832449 2.782855 3.464046 5.658508 6.563639 3.095261 1.784202 0.000000 2.423393 3.323103 2.103101 2.897871 2.184569 1.102733 2.826681 4.313195 2.154635 3.918810 4.622477 3.256542 3.082835 2.482249 0.000000 4.232127 5.441620 5.558855 2.197391 3.531939 4.184871 1.106159 2.745928 4.523744 5.149096 5.283894 2.543502 4.357565 3.819072 3.874156 0.000000 2.822643 4.389483 4.255267 2.210558 2.885714 2.878017 1.104651 3.517568 3.254280 4.000015 4.196370 2.495781 3.888632 3.269950 2.304821 1.783659 0.000000 4.376347 5.405165 4.555261 2.197586 2.803424 3.445523 1.107556 2.854353 4.366600 5.657270 5.982245 3.095673 3.812224 2.611188 2.994209 1.787581 1.793530 0.000000 5.323759 4.774474 5.076228 2.205177 2.764341 4.225508 3.518380 1.106111 4.595800 6.175721 7.117070 2.519742 2.483277 3.117599 4.815582 3.774169 4.380497 3.864396 0.000000 5.412164 5.586743 5.969705 2.202586 3.504879 4.813791 2.795349 1.105780 5.127386 6.207797 6.793916 2.508904 3.733623 3.809105 5.055600 2.535154 3.784381 3.223200 1.789418 0.000000 5.641120 5.648208 5.139136 2.197983 2.804303 4.279380 2.813176 1.107240 5.094341 6.752424 7.469370 3.093033 3.094464 2.599884 4.517749 3.087901 3.855963 2.672556 1.788664 1.787647 0.000000 3.667029 3.356131 1.026318 4.710281 3.390874 2.110801 5.099603 5.918746 2.839640 4.850852 5.869208 4.955779 3.669854 3.549187 2.388954 6.171827 4.678463 5.165273 6.057190 6.852283 6.069211 0.000000 4.007167 2.782009 1.027588 4.196219 2.733184 2.093955 5.070800 5.122415 2.729744 5.090211 6.365591 4.401849 2.499237 3.020824 2.981230 6.100468 4.954646 5.221960 4.980100 6.130940 5.337406 1.695856 0.000000 2.122739 2.686928 5.192612 4.367322 4.679466 4.130569 4.791319 5.563267 2.701240 1.105045 2.201802 3.416288 4.833708 5.734274 4.419548 5.074628 4.257722 5.798357 5.684646 5.748895 6.497373 5.401751 5.302970 0.000000 2.121002 2.723646 4.848565 5.339618 5.204398 4.150610 5.641431 6.717582 2.728038 1.105120 2.201559 4.611986 5.403683 6.154025 4.342247 6.150215 4.886180 6.484358 6.853458 7.095032 7.512534 4.718529 5.014605 1.788620 0.000000 3.400965 4.897714 6.873898 6.224579 6.649371 5.834404 6.066975 7.525269 4.593195 2.165910 1.105360 5.415222 7.065111 7.570312 5.690580 6.172241 5.233491 7.010279 7.882662 7.552639 8.370477 6.789767 7.221471 2.551124 2.553471 0.000000 2.682457 4.684681 5.898973 5.776641 5.988688 4.943511 5.372132 7.238151 4.017221 2.179134 1.103427 5.235204 6.598432 6.746288 4.540893 5.675526 4.359969 6.132060 7.733533 7.420739 7.904938 5.668321 6.448633 3.115772 2.549702 1.790784 0.000000 2.679776 4.661440 6.180838 4.886691 5.533661 4.922053 4.464728 6.176892 3.995635 2.178150 1.103508 4.215352 6.136225 6.360398 4.609484 4.481354 3.634992 5.395038 6.715341 6.141585 6.942027 6.244847 6.671900 2.551014 3.114916 1.790793 1.789682 0.000000 C8H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,7,8,10,5,4,6,9,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s1;s10;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s3;s3;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2168123 0.6846607 0.5279169 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= 5050 NPrTT= 25035 LenC2= 4809 LenP2D= 16284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.23D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.250226376640 -519.359673428667 -0.109447052028 -519.427535738749 -0.067862310081 -518.819188659699 0.608347079049 -519.525920048694 -0.706731388995 -519.568090626682 -0.042170577988 -519.578805276557 -0.010714649875 -519.579393658742 -0.000588382185 -519.579416221076 -0.000022562334 -519.579555378939 -0.000139157863 -519.579555516069 -0.000000137130 -519.579555579541 -0.000000063472 -519.579555640418 -0.000000060877 -519.579555667596 -0.000000027178 -519.579555668847 -0.000000001252 -519.579555668882 -0.000000000034 -519.579555668903 -0.000000000021 -519.579555669 17 5.169672336779e+02 -2.535219224923e+03 8.371263105094e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109334. IVT= 83074 IEndB= 83074 NGot= 2818572288 MDV= 2763987195 LenX= 2763987195 LenY= 2763966018 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034425. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 9.70D+01 3.41D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 2.46D+01 1.98D+00. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 4.72D-02 2.87D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 1.67D-05 3.32D-04. 37 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 6.88D-10 3.18D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 4.36D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 376 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.710 6.247 104.018 0.785 1.394 89.361 154.036 13.072 159.844 -2.296 11.946 162.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT756.900S Sat Sep 2 04:29:08 2017 -18.80460 -18.75726 -13.97841 -10.01872 -9.95714 -9.94019 -9.89969 -9.89787 -9.89046 -9.87752 -9.87539 -1.00272 -0.92574 -0.81083 -0.72564 -0.70603 -0.65373 -0.60817 -0.59679 -0.55561 -0.51209 -0.48980 -0.46496 -0.43647 -0.43109 -0.40916 -0.40283 -0.39319 -0.37392 -0.36366 -0.35889 -0.35407 -0.34175 -0.33105 -0.32761 -0.31558 -0.30819 -0.29747 -0.28039 -0.27726 -0.27476 -0.25564 -0.22786 -0.18410 -0.04496 0.05035 0.06984 0.08212 0.09361 0.10449 0.11174 0.11603 0.12743 0.13339 0.13992 0.14932 0.15565 0.15870 0.16151 0.16860 0.17667 0.18290 0.18667 0.19145 0.19602 0.20066 0.20765 0.21702 0.23707 0.24326 0.25670 0.25867 0.26536 0.27106 0.27833 0.29809 0.30770 0.31361 0.32310 0.32784 0.34803 0.35476 0.36742 0.37019 0.39536 0.41309 0.42672 0.43966 0.45838 0.47135 0.47488 0.49843 0.50771 0.51810 0.52466 0.54107 0.57392 0.62478 0.68726 0.70821 0.75014 0.76963 0.80390 0.83323 0.86216 0.86593 0.88835 0.90493 0.94780 0.96305 0.97062 0.99109 1.01434 1.03603 1.04103 1.05572 1.06123 1.06622 1.07463 1.08142 1.10386 1.12577 1.14577 1.16843 1.19005 1.24944 1.26957 1.29695 1.34237 1.38226 1.48298 1.70642 1.76330 22.41154 22.48913 22.52893 22.61215 22.62033 22.64709 22.66485 22.67999 31.48858 41.51654 41.55777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.272056 -0.245222 -0.559046 -0.021675 -0.397102 -0.245876 -0.723600 -0.711310 0.219438 -0.228043 -0.672857 0.209606 0.202813 0.226791 0.257403 0.209050 0.235510 0.206363 0.215676 0.212209 0.207062 0.269860 0.277869 0.227669 0.227676 0.212065 0.229671 0.230055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.272056 -0.245222 -0.011317 0.187931 0.032503 0.011527 -0.072677 -0.076362 0.219438 0.227302 -0.001066 0.00000 -6.10748556e-01 -4.93454589e-01 -2.63796034e-01 1.10709914e+02 6.24668090e+00 1.04017856e+02 7.84905606e-01 1.39408185e+00 8.93609402e+01 -2.5295 -0.0009 -0.0009 -0.0008 4.8481 10.1533 19.3771 49.3759 56.7919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6841 49.2315 56.7095 71.7891 136.0376 139.0437 153.2910 215.0401 224.2839 247.7832 250.2862 274.8422 285.5798 308.1808 340.5416 367.3908 407.2962 437.0271 494.5754 643.7994 682.3656 726.9556 796.9925 802.7991 818.3222 838.7701 912.3525 918.9154 938.7505 961.9996 1008.5872 1024.1836 1085.1155 1101.6803 1106.4821 1114.7462 1132.8396 1143.2288 1179.5335 1193.9384 1231.4808 1246.1436 1300.4728 1308.0949 1334.0236 1340.7162 1351.1231 1368.9164 1378.1000 1391.4002 1399.4678 1452.8326 1463.5647 1469.3465 1471.4711 1473.3375 1481.6105 1486.0820 1494.5739 1626.1628 1643.7021 2957.8486 2966.8920 2969.3167 2973.8213 2994.8684 3009.5009 3038.1395 3058.9632 3062.8865 3067.4853 3067.9546 3070.3745 3075.9910 3091.6459 3106.4597 3433.2538 3559.7423 3.1496 3.0502 2.6973 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