Gaussian 09 GINC-KIMIK2029 CBGUSER 000013580 EM64L-G09RevD.01 20-Apr-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 130.0804 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12866.inp" -scrdir="/scratch/" chk=000013580.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 000013580 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 16 16 14 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 25 10 9 23 24 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 1.3588 0.9811 1.2231 1.4582 1.0193 1.0191 1.5319 1.5312 1.0975 1.0975 1.5306 1.097 1.097 1.5284 1.0973 1.0974 1.5284 1.0972 1.0972 1.5119 1.0955 1.0954 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 23 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 3 3 3 7 7 21 1 1 2 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 9 9 9 10 10 10 25 23 24 24 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 2 8 8 111.8673 109.6929 109.3625 106.2739 115.8017 108.6975 108.4599 108.5631 108.5982 106.3163 113.4784 108.8288 108.8956 109.3739 109.2896 106.7545 113.4537 109.1988 108.7697 109.2457 109.6391 106.2832 111.0736 109.2571 109.4534 110.0075 109.8357 107.1266 111.8739 109.7433 109.7189 107.976 108.3982 109.0693 110.3212 109.0588 109.2797 110.1289 110.2464 107.7542 123.0775 111.4138 125.5078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 24 24 24 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 19 19 20 20 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 8 7 21 22 7 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 1 2 1 2 1 2 -0.1188 -179.807 -60.6882 178.2344 60.6772 -176.8724 62.0501 -55.5071 179.0723 -58.9063 57.1105 56.5982 178.6196 -65.3636 -58.5941 63.4274 179.4442 177.3919 55.2825 -60.3063 -60.0629 177.8277 62.2389 55.1316 -66.9778 177.4334 178.997 -59.4682 57.5464 57.2792 178.8141 -64.1714 -59.2607 62.2741 179.2887 176.1042 56.2748 -63.552 -61.8125 178.3581 58.5313 54.2859 -65.5435 174.6297 179.1511 -60.4115 58.3621 58.0563 178.4937 -62.7327 -59.6223 60.8151 179.5887 178.9226 -0.7564 -60.2167 120.1043 57.8112 -121.8678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3658 LenP2D= 12524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00336 0.00350 0.00361 0.00389 0.00392 0.00680 0.02231 0.02335 0.03477 0.03488 0.03505 0.03547 0.03642 0.04516 0.04559 0.04797 0.04814 0.04826 0.04840 0.05202 0.05663 0.08279 0.08379 0.08405 0.08445 0.09507 0.09670 0.12162 0.12234 0.12252 0.12266 0.12858 0.13296 0.15123 0.15982 0.16624 0.21362 0.21851 0.21899 0.21902 0.22153 0.22846 0.24214 0.26224 0.29196 0.29315 0.29486 0.29765 0.30140 0.30674 0.33862 0.33956 0.33968 0.33977 0.33993 0.33996 0.34013 0.34050 0.34121 0.34189 0.34244 0.35823 0.38509 0.43371 0.44527 0.47344 0.51239 0.88972 RFO step: Lambda=-9.29980313D-08. 1 2 3 0.00175990 0.00000347 0.00000000 0.00000339 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65924 1.88199 2.36223 2.79250 1.93798 1.93633 2.92009 2.91841 2.09859 2.09788 2.91894 2.09764 2.09799 2.91086 2.09188 2.09181 2.91439 2.10044 2.09234 2.86453 2.09411 2.09345 2.09294 2.11513 1.90246 1.98250 1.99941 1.95029 1.97012 1.90513 1.90503 1.91207 1.91314 1.85476 1.97259 1.90609 1.90620 1.90830 1.91251 1.85441 1.95675 1.91750 1.91811 1.90947 1.90941 1.84951 1.97295 1.90615 1.92708 1.90497 1.88955 1.85960 1.97782 1.93813 1.93935 1.87990 1.88166 1.84047 1.93263 1.88393 1.98895 1.90027 1.89440 1.86073 2.12271 1.93591 2.22456 -0.00007 3.14042 -1.04584 -3.12434 1.09568 2.96689 0.88838 -1.17478 -3.13955 -1.01127 1.00987 1.01287 3.14116 -1.12089 -1.00751 1.12078 -3.14127 -3.14085 1.01517 -1.01332 -1.01399 -3.14116 1.11353 1.01485 -1.11231 -3.14080 -3.13696 -1.01265 1.02662 1.01918 -3.13969 -1.10042 -1.00673 1.11758 -3.12634 3.13779 1.01917 -1.02357 -1.01364 -3.13226 1.10818 1.00531 -1.11331 3.12713 3.14035 -1.07422 0.94479 1.01538 3.08399 -1.18018 -1.00219 1.06643 3.08544 3.12901 -0.01377 -1.00317 2.13723 0.97517 -2.16762 -0.00002 0.00003 0.00012 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00005 0.00006 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00032 0.00006 0.00035 0.00024 0.00006 0.00006 -0.00002 -0.00002 0.00000 -0.00003 0.00010 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00005 0.00000 0.00009 0.00002 0.00002 -0.00018 0.00001 -0.00031 0.00023 -0.00016 0.00000 0.00007 0.00003 0.00001 0.00007 0.00003 0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00008 0.00009 0.00008 -0.00007 -0.00011 0.00010 0.00000 0.00002 0.00010 -0.00003 -0.00007 -0.00001 -0.00004 0.00031 0.00012 0.00004 -0.00030 -0.00015 -0.00002 -0.00036 -0.00013 0.00021 0.00022 0.00009 0.00003 0.00011 -0.00014 0.00026 0.00023 -0.00418 -0.00420 -0.00400 -0.00425 -0.00427 -0.00406 -0.00066 -0.00064 -0.00064 -0.00059 -0.00057 -0.00057 -0.00071 -0.00069 -0.00069 -0.00011 -0.00003 -0.00025 -0.00020 -0.00012 -0.00034 -0.00010 -0.00002 -0.00023 -0.00033 -0.00036 -0.00031 -0.00038 -0.00041 -0.00036 -0.00035 -0.00038 -0.00033 0.00019 -0.00006 -0.00015 0.00020 -0.00004 -0.00013 0.00022 -0.00003 -0.00011 -0.00018 -0.00051 -0.00016 -0.00018 -0.00051 -0.00017 -0.00011 -0.00044 -0.00009 0.00265 0.00262 0.00305 0.00301 0.00275 0.00272 0.00004 0.00001 -0.00006 0.00005 -0.00005 -0.00005 0.00005 0.00004 -0.00002 -0.00001 -0.00010 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00007 -0.00003 0.00003 -0.00003 -0.00011 0.00012 -0.00009 -0.00012 -0.00015 0.00005 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00014 -0.00004 -0.00008 -0.00002 0.00003 -0.00005 0.00006 -0.00003 0.00000 0.00004 -0.00003 -0.00004 0.00012 0.00003 -0.00020 0.00016 0.00001 -0.00013 0.00005 0.00004 -0.00016 0.00007 0.00002 -0.00002 -0.00022 0.00022 0.00001 0.00003 0.00043 -0.00104 -0.00118 -0.00110 -0.00063 -0.00077 -0.00069 0.00012 0.00011 0.00009 0.00006 0.00005 0.00003 0.00008 0.00007 0.00005 -0.00009 -0.00013 0.00000 -0.00003 -0.00007 0.00006 -0.00005 -0.00009 0.00004 0.00004 0.00011 0.00004 0.00006 0.00013 0.00005 0.00007 0.00014 0.00007 0.00035 0.00004 0.00030 0.00038 0.00006 0.00033 0.00033 0.00001 0.00028 -0.00006 0.00006 0.00009 -0.00009 0.00004 0.00007 -0.00005 0.00008 0.00011 0.00164 0.00207 0.00187 0.00230 0.00181 0.00224 -0.00028 0.00007 0.00029 0.00030 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00002 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00013 -0.00001 -0.00009 -0.00006 -0.00008 -0.00042 0.00009 -0.00012 0.00001 0.00004 0.00004 -0.00003 0.00006 0.00006 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00006 0.00005 0.00000 -0.00009 -0.00007 0.00005 0.00005 -0.00001 0.00010 0.00001 -0.00010 -0.00006 0.00008 0.00033 -0.00008 0.00020 -0.00030 -0.00027 0.00003 -0.00032 -0.00028 0.00029 0.00024 0.00008 -0.00020 0.00033 -0.00013 0.00029 0.00066 -0.00522 -0.00539 -0.00510 -0.00487 -0.00504 -0.00475 -0.00054 -0.00054 -0.00055 -0.00053 -0.00052 -0.00054 -0.00063 -0.00062 -0.00064 -0.00019 -0.00016 -0.00025 -0.00023 -0.00019 -0.00028 -0.00014 -0.00011 -0.00020 -0.00029 -0.00024 -0.00027 -0.00032 -0.00028 -0.00030 -0.00028 -0.00024 -0.00026 0.00054 -0.00002 0.00016 0.00059 0.00002 0.00020 0.00055 -0.00001 0.00017 -0.00025 -0.00045 -0.00007 -0.00027 -0.00047 -0.00010 -0.00016 -0.00036 0.00002 0.00429 0.00469 0.00492 0.00531 0.00456 0.00495 2.65896 1.88207 2.36252 2.79280 1.93800 1.93634 2.92012 2.91843 2.09856 2.09784 2.91893 2.09765 2.09800 2.91080 2.09184 2.09180 2.91440 2.10042 2.09232 2.86451 2.09409 2.09358 2.09292 2.11504 1.90240 1.98242 1.99898 1.95038 1.97000 1.90514 1.90507 1.91212 1.91311 1.85482 1.97265 1.90611 1.90618 1.90826 1.91250 1.85440 1.95681 1.91755 1.91811 1.90938 1.90934 1.84956 1.97300 1.90613 1.92718 1.90499 1.88945 1.85954 1.97790 1.93846 1.93927 1.88010 1.88137 1.84020 1.93265 1.88361 1.98867 1.90055 1.89463 1.86081 2.12251 1.93624 2.22443 0.00022 3.14107 -1.05106 -3.12973 1.09058 2.96202 0.88335 -1.17952 -3.14009 -1.01181 1.00932 1.01235 3.14063 -1.12143 -1.00814 1.12015 3.14127 -3.14104 1.01501 -1.01357 -1.01422 -3.14135 1.11325 1.01471 -1.11242 -3.14100 -3.13725 -1.01289 1.02635 1.01886 -3.13997 -1.10073 -1.00701 1.11735 -3.12660 3.13834 1.01915 -1.02341 -1.01305 -3.13224 1.10838 1.00586 -1.11333 3.12730 3.14010 -1.07466 0.94472 1.01510 3.08352 -1.18028 -1.00235 1.06607 3.08546 3.13330 -0.00908 -0.99825 2.14255 0.97972 -2.16267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000018 0.009075 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.149673e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 25 10 9 23 24 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 1.4072 0.9959 1.25 1.4777 1.0255 1.0247 1.5452 1.5444 1.1105 1.1101 1.5446 1.11 1.1102 1.5404 1.107 1.1069 1.5422 1.1115 1.1072 1.5158 1.1082 1.1078 1.1075 1.1193 -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 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 10 9 9 23 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 3 3 3 7 7 21 1 1 2 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 25 25 23 23 23 24 24 24 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 19 19 20 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 8 7 21 22 7 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 1 2 1 2 1 -0.0038 179.9327 -59.9222 -179.0117 62.7779 169.9902 50.9007 -67.3098 -179.8832 -57.9414 57.8612 58.0333 179.9751 -64.2224 -57.726 64.2158 180.0183 -179.9572 58.165 -58.059 -58.0976 -179.9753 63.8007 58.1469 -63.7309 -179.9549 -179.7348 -58.0204 58.8211 58.3946 -179.8911 -63.0496 -57.6816 64.0327 -179.1258 179.7823 58.3942 -58.6462 -58.0773 -179.4653 63.4942 57.5999 -63.7882 179.1714 179.9289 -61.5481 54.1327 58.1767 176.6998 -67.6194 -57.4213 61.1018 176.7826 179.2791 -0.7891 -57.4773 122.4545 55.8728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270780 0.000000 9.941172 9.095386 0.000000 4.929408 4.345170 5.011782 0.000000 6.278932 5.289591 3.807669 1.531859 0.000000 3.720539 2.823545 6.364321 1.531214 2.594820 0.000000 7.489866 6.736005 2.451632 2.560739 1.530557 3.953067 0.000000 2.373189 2.435124 7.569046 2.558017 3.950507 1.528378 5.117600 0.000000 8.786095 7.767441 1.458212 3.905599 2.522101 5.116919 1.528427 6.435054 0.000000 1.358779 1.223130 8.863748 3.894867 5.113223 2.518611 6.429715 1.511854 7.635270 0.000000 5.058144 4.735585 5.122057 1.097533 2.151536 2.149233 2.768051 2.790536 4.189212 4.163855 0.000000 5.044276 4.796356 5.132608 1.097528 2.148458 2.149684 2.779809 2.752855 4.184498 4.179883 1.756694 0.000000 6.462556 5.301438 4.091195 2.152847 1.097015 2.831032 2.158711 4.233390 2.735462 5.253716 3.053630 2.486571 0.000000 6.465596 5.228538 4.091542 2.153723 1.097035 2.818623 2.157645 4.252442 2.750001 5.229502 2.504282 3.052161 1.760902 0.000000 4.017006 2.802729 6.544867 2.157259 2.809894 1.097308 4.243181 2.155375 5.224880 2.772620 3.055375 2.517888 2.602597 3.109679 0.000000 3.993962 2.697258 6.558015 2.151796 2.840754 1.097388 4.250432 2.160465 5.258757 2.719857 2.478809 3.051786 3.186863 2.622440 1.756021 0.000000 7.576547 6.986222 2.692652 2.798581 2.157387 4.231239 1.097248 5.242439 2.165094 6.594325 2.555379 3.124853 3.062462 2.496282 4.762623 4.415594 0.000000 7.562161 7.037610 2.702256 2.786732 2.159902 4.233586 1.097248 5.214952 2.162909 6.605152 3.081118 2.554995 2.513085 3.063539 4.445815 4.771340 1.765502 0.000000 2.623065 3.110234 7.640800 2.778054 4.236469 2.160413 5.221342 1.095537 6.615572 2.123259 2.561545 3.045793 4.760011 4.464019 3.062743 2.527768 5.115095 5.360779 0.000000 2.611419 3.123966 7.684479 2.834317 4.248856 2.160007 5.270774 1.095409 6.630474 2.128619 3.195038 2.584482 4.403988 4.786842 2.475347 3.064657 5.485203 5.138646 1.784452 0.000000 8.926028 7.793257 2.090225 4.196930 2.770785 5.254821 2.165153 6.620138 1.095268 7.741865 4.723320 4.366085 2.529387 3.108016 5.131959 5.474965 3.072825 2.505089 6.968747 6.732364 0.000000 8.928486 7.730315 2.093249 4.198122 2.756351 5.240466 2.166881 6.633218 1.095590 7.720375 4.395463 4.720600 3.059976 2.528984 5.393696 5.151353 2.522007 3.072721 6.775591 6.994817 1.769676 0.000000 10.006666 9.265049 1.019278 5.127607 4.068626 6.525394 2.658759 7.651214 2.041329 8.976153 5.017895 5.320855 4.585348 4.245863 6.865387 6.649453 2.464551 3.017469 7.577721 7.830977 2.939621 2.387213 0.000000 10.784845 9.801107 1.019142 5.868430 4.550148 7.142301 3.338473 8.420982 2.037268 9.658343 6.023197 6.041467 4.713752 4.700537 7.250515 7.263432 3.616025 3.647683 8.532006 8.569083 2.387834 2.350328 1.630882 0.000000 0.981055 2.394470 10.776702 5.775679 7.053097 4.461310 8.331448 3.248663 9.573823 1.949808 5.936527 5.942347 7.178439 7.163311 4.644643 4.604109 8.442155 8.444976 3.530317 3.522165 9.676418 9.662448 10.859709 11.590880 0.000000 6.3413104 0.3019299 0.2917033 -9.90790 -9.88860 -9.88544 -9.88351 -9.88185 -1.03574 -0.94892 -0.80797 -0.73867 -0.70559 -0.65362 -0.59931 -0.55383 -0.52181 -0.51604 -0.44602 -0.44370 -0.43520 -0.41869 -0.41292 -0.39844 -0.38418 -0.35803 -0.35288 -0.34757 -0.32964 -0.31816 -0.30734 -0.28908 -0.28218 -0.28047 -0.27837 -0.27438 -0.23162 -0.17252 -0.03882 0.04064 0.06667 0.08350 0.09191 0.11224 0.11385 0.13535 0.14759 0.15322 0.15568 0.16143 0.16805 0.18067 0.18898 0.19680 0.19795 0.20740 0.20851 0.23199 0.23794 0.24024 0.24299 0.25842 0.26906 0.27580 0.27849 0.30264 0.30878 0.32584 0.33169 0.35327 0.35784 0.37713 0.38226 0.39974 0.42643 0.43648 0.44893 0.45554 0.47982 0.48637 0.50790 0.52209 0.53296 0.55422 0.58328 0.61390 0.63991 0.65353 0.69706 0.72235 0.77123 0.80747 0.82696 0.85510 0.87683 0.90172 0.93186 0.95004 0.96234 0.96972 0.99501 1.00723 1.00957 1.02713 1.06896 1.09009 1.13221 1.15639 1.16490 1.16944 1.19793 1.23691 1.27494 1.36112 1.45942 1.52823 1.57639 1.68348 22.39734 22.51062 22.57177 22.61602 22.66138 22.68619 22.69905 31.48589 41.45623 41.52879 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81126 -18.76206 -13.96509 -10.03429 -9.90968 -9.90790 -9.88860 -9.88544 -9.88351 -9.88185 -1.03574 -0.94892 -0.80797 -0.73867 -0.70559 -0.65362 -0.59931 -0.55383 -0.52181 -0.51604 -0.44602 -0.44370 -0.43520 -0.41869 -0.41292 -0.39844 -0.38418 -0.35803 -0.35288 -0.34757 -0.32964 -0.31816 -0.30734 -0.28908 -0.28218 -0.28047 -0.27837 -0.27438 -0.23162 -0.17252 -0.03882 0.04064 0.06667 0.08350 0.09191 0.11224 0.11385 0.13535 0.14759 0.15322 0.15568 0.16143 0.16805 0.18067 0.18898 0.19680 0.19795 0.20740 0.20851 0.23199 0.23794 0.24024 0.24299 0.25842 0.26906 0.27580 0.27849 0.30264 0.30878 0.32584 0.33169 0.35327 0.35784 0.37713 0.38226 0.39974 0.42643 0.43648 0.44893 0.45554 0.47982 0.48637 0.50790 0.52209 0.53296 0.55422 0.58328 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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 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 H 1S|2S|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 1.13229 0.85943 0.95209 0.86728 1.00122 1.20908 1.26742 0.18400 0.41398 0.50962 1.13248 0.85921 0.97520 0.83867 1.31350 1.07179 1.01429 0.44338 0.20127 0.36665 1.15942 0.83098 0.84722 0.78682 0.91947 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-30.5848 43.6382 11.0575 -0.0940 0.1150 -7.8383 -3363.5283 -264.7370 -100.2127 227.8987 -239.4437 -1.0805 -1.1588 2.9447 0.5689 -844.3516 -697.0546 -53.2800 49.2061 -2.5814 -6.0109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321089 0.000000 10.029440 9.242661 0.000000 4.967608 4.447021 5.061974 0.000000 6.319380 5.371298 3.871393 1.545247 0.000000 3.788650 2.916663 6.407012 1.544357 2.574580 0.000000 7.544470 6.838414 2.485081 2.576920 1.544636 3.956274 0.000000 2.408591 2.482988 7.620987 2.559059 3.943635 1.540363 5.135966 0.000000 8.875591 7.902623 1.477730 3.956003 2.574711 5.149289 1.542230 6.480116 0.000000 1.407210 1.250041 8.937711 3.921251 5.127531 2.553274 6.465253 1.515844 7.702136 0.000000 5.090229 4.870326 5.176758 1.110524 2.178820 2.183192 2.803770 2.789748 4.240548 4.206183 0.000000 5.087573 4.879667 5.176750 1.110149 2.178465 2.183697 2.801114 2.790942 4.241461 4.209571 1.776653 0.000000 6.504378 5.339568 4.170726 2.179159 1.110023 2.800845 2.180265 4.233020 2.807582 5.251594 3.094126 2.533053 0.000000 6.506585 5.330965 4.170567 2.179381 1.110208 2.800389 2.183525 4.232343 2.805861 5.248926 2.533571 3.093964 1.776062 0.000000 4.084907 2.853161 6.599293 2.184547 2.811403 1.106974 4.252097 2.175114 5.276946 2.789620 3.100345 2.544090 2.581235 3.130568 0.000000 4.089592 2.838203 6.598581 2.184967 2.811103 1.106940 4.253327 2.175048 5.275404 2.785880 2.544341 3.100851 3.130461 2.580348 1.767751 0.000000 7.622578 7.118483 2.717819 2.804810 2.179765 4.244736 1.111503 5.252019 2.176785 6.639132 2.572720 3.124511 3.096225 2.538503 4.786096 4.446983 0.000000 7.645491 7.145440 2.696277 2.828108 2.192005 4.266329 1.107216 5.277162 2.162096 6.664423 3.149689 2.597311 2.543868 3.105597 4.464947 4.805326 1.778306 0.000000 2.626417 3.170495 7.724037 2.813289 4.257185 2.196990 5.279257 1.108157 6.683958 2.132556 2.586126 3.134517 4.790536 4.451377 3.104427 2.554145 5.158806 5.479322 0.000000 2.615492 3.179841 7.728301 2.816193 4.259978 2.197609 5.281833 1.107806 6.688280 2.133619 3.137104 2.590929 4.453944 4.792359 2.553111 3.104646 5.456986 5.188234 1.763340 0.000000 9.028861 7.913469 2.102054 4.256277 2.823999 5.290166 2.170340 6.678449 1.107535 7.810224 4.785839 4.432961 2.602562 3.165881 5.183554 5.486009 3.086855 2.488023 7.052351 6.823063 0.000000 8.971127 7.825248 2.186268 4.213385 2.764507 5.223175 2.174637 6.623264 1.119278 7.740429 4.415337 4.751161 3.079808 2.530867 5.403197 5.110956 2.549499 3.082248 6.780850 7.005803 1.785555 0.000000 10.136267 9.488096 1.025536 5.221007 4.188893 6.625603 2.743998 7.744868 2.109097 9.106979 5.114646 5.388770 4.714605 4.398687 6.976201 6.767134 2.542502 3.039188 7.700512 7.888293 2.990577 2.556940 0.000000 10.925431 10.017237 1.024662 5.966131 4.673131 7.241704 3.405396 8.519375 2.119486 9.789639 6.140425 6.094516 4.827929 4.885513 7.349800 7.386896 3.708258 3.608481 8.668729 8.640681 2.403979 2.596147 1.697121 0.000000 0.995908 2.390068 10.864972 5.813326 7.086160 4.516160 8.382983 3.274662 9.658761 1.970976 5.981051 5.980453 7.200227 7.200819 4.687701 4.689749 8.496963 8.520536 3.539361 3.532536 9.766798 9.701155 10.999464 11.735368 0.000000 6.1067145 0.2959634 0.2855382 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= 125 125 125 125 125 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3642 LenP2D= 12454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.94D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 125 125 125 125 125 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.000133083204 -480.110619115208 -0.110486032004 -480.212246304392 -0.101627189184 -479.408005886252 0.804240418140 -480.231291078054 -0.823285191802 -480.319392633442 -0.088101555388 -480.321057614958 -0.001664981516 -480.321236259356 -0.000178644397 -480.321255862835 -0.000019603479 -480.321347126811 -0.000091263975 -480.321346636597 0.000000490214 -480.321347261535 -0.000000624938 -480.321347275056 -0.000000013521 -480.321347279872 -0.000000004816 -480.321347280286 -0.000000000413 -480.321347280296 -0.000000000010 -480.321347280298 -0.000000000002 -480.321347280 17 4.785578075156e+02 -2.148312568449e+03 6.761242377747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79043014e-02 1.63277936e-01 4.88075158e-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 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015418167 0.027598553 -0.000612551 0.007164881 -0.044079986 0.001848057 -0.014004513 0.006048323 -0.002569276 0.001732090 0.006429804 -0.000818646 0.006958514 -0.000238947 0.001212372 -0.005815820 -0.006663553 0.000347838 0.004266669 -0.007442004 -0.003633660 -0.003577114 -0.006228178 0.000886710 0.004893100 0.004336429 0.000522632 -0.025422906 0.019505137 -0.002123274 -0.000840838 0.005736119 0.006801788 -0.001096157 0.006729751 -0.005823697 -0.000425799 -0.005087073 -0.006462657 0.000138057 -0.006655169 0.005491311 0.000957596 -0.004802078 -0.004566525 0.001998660 -0.004916941 0.003904465 -0.001311090 0.004650202 0.007109951 -0.003093128 0.004029294 -0.004489524 0.001036464 0.008205978 0.003077364 0.001504399 0.007967629 -0.002932635 0.001275017 -0.002653664 -0.006439688 0.009810994 -0.012468425 0.007621519 0.000585213 0.010392119 0.007088264 -0.011852663 -0.003276846 -0.005811130 0.009700207 -0.007116475 0.000370994 0.044079986 0.009044297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.330285322330 -480.330297407908 -0.000012085579 -480.330297341376 0.000000066532 -480.330297460258 -0.000000118882 -480.330297493534 -0.000000033276 -480.330297495240 -0.000000001707 -480.330297495294 -0.000000000054 -480.330297495299 -0.000000000005 -480.330297495 8 4.779350552896e+02 -2.135245875812e+03 6.700296734514e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O 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 -18.809109 -18.767551 -13.965868 -10.037987 -9.917086 -9.913790 -9.896165 -9.892548 -9.888946 -9.884571 -1.015160 -0.935396 -0.790933 -0.735908 -0.700824 -0.649989 -0.593179 -0.544856 -0.516489 -0.515719 -0.442789 -0.439948 -0.434305 -0.413063 -0.410402 -0.395299 -0.378087 -0.354654 -0.353736 -0.345121 -0.331791 -0.314674 -0.307315 -0.287704 -0.285833 -0.278976 -0.276596 -0.274396 -0.233163 -0.168065 -0.050654 0.038667 0.067435 0.080483 0.088893 0.107507 0.111078 0.131067 0.140515 0.143214 0.148366 0.151284 0.163949 0.171250 0.177077 0.186686 0.193228 0.199835 0.203377 0.224884 0.227232 0.232266 0.242008 0.250948 0.262787 0.270542 0.276532 0.303058 0.308420 0.323833 0.330953 0.348813 0.352360 0.376179 0.380338 0.387599 0.427587 0.435215 0.439800 0.448269 0.472416 0.490264 0.501192 0.503713 0.520852 0.541097 0.585014 0.612668 0.629366 0.651789 0.702655 0.714371 0.773754 0.804536 0.825794 0.846797 0.868427 0.898215 0.928437 0.948072 0.953573 0.977477 0.988404 1.000310 1.003737 1.018820 1.061172 1.074700 1.107448 1.145754 1.153294 1.163206 1.186589 1.218756 1.254793 1.341103 1.424522 1.518176 1.564530 1.677815 22.387152 22.506029 22.567214 22.610315 22.652457 22.674494 22.684948 31.473198 41.452464 41.521812 29.116238 29.117232 22.050150 15.957904 15.955926 15.960230 15.958061 15.958172 15.958250 15.957765 2.510685 2.858815 1.764645 1.382827 1.444186 1.520519 1.616338 1.694336 1.301221 1.366680 1.614493 0.989341 1.166866 1.206102 2.045443 1.289371 1.247353 1.400162 1.395671 1.511134 1.882461 1.195234 1.239091 1.146061 1.212815 1.553159 1.606555 1.769831 2.432834 1.613370 2.264857 1.558012 1.152976 1.101310 1.006661 1.092945 1.053593 1.218618 1.589522 1.911415 1.188249 1.216850 1.216876 1.344866 1.462570 1.463153 1.176341 1.145710 1.255295 1.735512 1.549579 1.310024 1.665750 1.385756 1.567077 1.653650 1.132683 1.070526 1.126376 1.627313 1.279481 1.622342 1.875203 1.512829 1.505443 2.255429 1.826113 1.466283 2.193179 2.317442 2.651749 1.730550 3.317826 2.561913 1.965158 2.422275 1.881544 2.573599 1.934774 2.569369 2.116433 2.309980 2.839702 2.588530 2.458608 3.022017 2.729078 3.064453 3.064301 3.182590 3.109773 2.584161 2.887232 2.693671 3.027740 3.023607 2.602674 2.499606 2.696438 2.575790 2.535406 2.560899 2.668193 2.784637 2.884223 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0.28942 -0.03131 0.21007 0.19441 -0.00257 0.28631 -0.54818 0.04399 0.01570 0.02525 0.05588 0.15450 0.16776 -0.13465 -0.30644 -0.41614 -0.28113 0.17458 0.10727 0.29327 0.01596 -0.04080 0.03308 -0.03588 -0.04275 0.02388 -0.00768 -0.00404 -0.00741 0.00443 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 H 1S 2S 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 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 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1.04890 1.10993 0.17370 0.34165 0.39224 1.17430 0.81423 0.72337 0.62076 0.85844 0.87904 0.91535 0.04317 0.13905 0.19422 1.17430 0.81424 0.72307 0.62046 0.85796 0.87877 0.91696 0.04924 0.14126 0.19423 1.17428 0.81426 0.72330 0.61924 0.84626 0.88290 0.93195 0.04715 0.11010 0.22416 1.17431 0.81422 0.72619 0.60357 0.85634 0.87834 0.91914 0.04556 0.14086 0.19805 1.17424 0.81419 0.72705 0.63522 0.85085 0.90337 0.93442 0.06745 0.15160 0.22886 1.17436 0.81430 0.73097 0.61627 0.80661 0.87196 0.93477 0.05688 0.13771 0.24944 1.17473 0.81392 0.81113 0.24869 0.86607 0.84260 0.69842 0.10590 0.07586 0.19074 0.51349 0.29798 0.51345 0.29363 0.51321 0.29453 0.51332 0.29605 0.51215 0.27075 0.51216 0.27099 0.51349 0.30638 0.51187 0.27018 0.50582 0.24251 0.50592 0.24123 0.51642 0.27657 0.51454 0.30726 0.50317 0.23861 0.50364 0.22398 0.47363 0.15144 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 O O N C C C C C C C H H H H H H H H H H H H H H H -0.418188 -0.231192 -0.571056 -0.361925 -0.370500 -0.373605 -0.356561 -0.487263 -0.393263 0.171928 0.188530 0.192911 0.192253 0.190630 0.217101 0.216857 0.180135 0.217957 0.251676 0.252848 0.207005 0.178200 0.258220 0.272375 0.374928 0.00000 -3.06314700e-01 2.71115058e-01 4.12118417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7786 0.6891 1.0475 1.4759 -54.4154 -68.5080 -60.7321 8.6114 -5.5101 1.4903 6.8031 -7.2895 0.4864 8.6114 -5.5101 1.4903 45.9711 2.5631 -0.0137 -10.4510 -16.9638 31.0683 10.7534 0.2383 1.0546 -11.2925 -3275.7467 -272.9162 -101.7785 153.6207 -156.2332 -7.3265 -4.8082 16.4768 -2.1639 -863.5826 -718.8414 -54.4955 49.9843 2.6088 -8.2848 0 -480.3302975 7.196E-9 3.918E-5 5.0579069,-5.4195596,0.3616527,6.402386,-4.0966516,1.1079876 C01 [X(C7H15N1O2)] -0.3063147 0.2711151 0.4121184 @ -0.000011526 -0.000010052 0.000005830 0.000039109 -0.000114721 -0.000015658 -0.000050250 0.000087568 -0.000013709 0.000000578 0.000032754 -0.000001160 -0.000015835 0.000003651 0.000007749 0.000003883 0.000004086 0.000001437 -0.000003726 -0.000004820 -0.000010042 -0.000005937 -0.000112143 0.000020727 0.000101802 -0.000094485 0.000011595 -0.000057809 0.000198487 0.000023821 -0.000000886 -0.000002962 -0.000018929 0.000003286 -0.000024061 0.000000041 -0.000002970 -0.000003452 0.000012281 0.000002923 0.000010025 0.000006134 0.000002281 0.000005066 0.000013703 0.000004473 0.000018037 0.000004639 0.000005347 0.000007587 -0.000009964 -0.000005535 -0.000010394 -0.000003097 0.000007418 0.000040395 -0.000034018 0.000002141 0.000011392 -0.000022759 -0.000026396 -0.000011882 0.000013954 -0.000033651 0.000037913 0.000003257 0.000007656 -0.000012937 0.000019592 0.000018229 -0.000033646 -0.000006371 0.000015397 -0.000021408 -0.000009051 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000013580 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9522.inp" -scrdir="/scratch/" chk=000013580-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 000013580 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 16 16 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000197 0.000043 0.022293 0.004600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.295407e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.9508455997 130 300 130 40 40 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 25 25 25 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 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321088 0.000000 10.029440 9.242661 0.000000 4.967607 4.447021 5.061974 0.000000 6.319379 5.371298 3.871394 1.545247 0.000000 3.788649 2.916663 6.407013 1.544357 2.574580 0.000000 7.544470 6.838415 2.485081 2.576920 1.544636 3.956274 0.000000 2.408591 2.482988 7.620988 2.559059 3.943635 1.540363 5.135966 0.000000 8.875590 7.902623 1.477730 3.956003 2.574711 5.149289 1.542230 6.480116 0.000000 1.407210 1.250041 8.937710 3.921251 5.127530 2.553273 6.465253 1.515843 7.702136 0.000000 5.090229 4.870326 5.176759 1.110524 2.178820 2.183192 2.803770 2.789748 4.240548 4.206182 0.000000 5.087573 4.879667 5.176751 1.110149 2.178465 2.183698 2.801115 2.790942 4.241461 4.209571 1.776653 0.000000 6.504377 5.339568 4.170727 2.179160 1.110023 2.800845 2.180265 4.233020 2.807582 5.251593 3.094126 2.533053 0.000000 6.506584 5.330965 4.170568 2.179382 1.110209 2.800389 2.183525 4.232343 2.805861 5.248925 2.533571 3.093965 1.776062 0.000000 4.084907 2.853162 6.599294 2.184547 2.811403 1.106975 4.252097 2.175114 5.276946 2.789620 3.100346 2.544090 2.581235 3.130568 0.000000 4.089591 2.838203 6.598581 2.184967 2.811102 1.106939 4.253327 2.175048 5.275404 2.785880 2.544341 3.100851 3.130460 2.580347 1.767751 0.000000 7.622578 7.118483 2.717819 2.804810 2.179765 4.244736 1.111503 5.252020 2.176785 6.639131 2.572720 3.124511 3.096225 2.538504 4.786097 4.446982 0.000000 7.645490 7.145440 2.696278 2.828108 2.192005 4.266329 1.107216 5.277162 2.162096 6.664423 3.149689 2.597311 2.543869 3.105598 4.464946 4.805325 1.778306 0.000000 2.626416 3.170495 7.724038 2.813289 4.257185 2.196990 5.279258 1.108157 6.683959 2.132555 2.586127 3.134517 4.790536 4.451377 3.104428 2.554145 5.158806 5.479322 0.000000 2.615492 3.179841 7.728301 2.816193 4.259978 2.197610 5.281833 1.107807 6.688280 2.133619 3.137105 2.590929 4.453944 4.792360 2.553111 3.104646 5.456986 5.188233 1.763341 0.000000 9.028860 7.913469 2.102055 4.256277 2.823999 5.290166 2.170340 6.678450 1.107535 7.810223 4.785839 4.432961 2.602563 3.165881 5.183554 5.486009 3.086855 2.488024 7.052352 6.823063 0.000000 8.971126 7.825248 2.186268 4.213385 2.764507 5.223174 2.174636 6.623264 1.119278 7.740428 4.415337 4.751160 3.079808 2.530867 5.403196 5.110955 2.549498 3.082247 6.780850 7.005803 1.785555 0.000000 10.136266 9.488096 1.025535 5.221007 4.188893 6.625603 2.743998 7.744868 2.109097 9.106978 5.114646 5.388770 4.714605 4.398687 6.976201 6.767134 2.542501 3.039187 7.700512 7.888292 2.990577 2.556940 0.000000 10.925431 10.017238 1.024662 5.966131 4.673132 7.241704 3.405396 8.519376 2.119486 9.789639 6.140425 6.094516 4.827930 4.885513 7.349801 7.386896 3.708258 3.608481 8.668730 8.640681 2.403979 2.596147 1.697122 0.000000 0.995908 2.390067 10.864972 5.813326 7.086160 4.516160 8.382983 3.274662 9.658761 1.970977 5.981051 5.980453 7.200227 7.200819 4.687701 4.689749 8.496964 8.520536 3.539360 3.532537 9.766798 9.701154 10.999464 11.735368 0.000000 C7H15NO2 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 0 130.0804 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,1,2/CRV:7.3,10.1/rA:25OO1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s1s2s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 6.1067146 0.2959634 0.2855382 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= 4095 NPrTT= 20355 LenC2= 3642 LenP2D= 12454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.94D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 125 125 125 125 125 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.019908170713 -480.123804215834 -0.103896045120 -480.202251083568 -0.078446867734 -479.499430932218 0.702820151350 -480.261769470506 -0.762338538288 -480.325539442687 -0.063769972181 -480.329426380632 -0.003886937945 -480.330039655058 -0.000613274427 -480.330060289663 -0.000020634604 -480.330311011269 -0.000250721606 -480.330310859668 0.000000151601 -480.330311095235 -0.000000235567 -480.330311122885 -0.000000027650 -480.330311133717 -0.000000010832 -480.330311134322 -0.000000000606 -480.330311134333 -0.000000000011 -480.330311134331 0.000000000003 -480.330311134 17 4.779350207444e+02 -2.135245831654e+03 6.700296541759e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388184. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 1.00D+02 3.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 5.01D+01 1.33D+00. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.38D-01 6.56D-02. 74 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 5.77D-05 9.35D-04. 31 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 4.33D-09 8.73D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 3.27D-13 6.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 333 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.149 -0.299 84.040 -0.615 1.029 66.824 141.115 -1.680 158.513 -1.631 1.543 112.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT632S 2017-04-20T20:18:34.000+02:00 -18.80911 -18.76755 -13.96587 -10.03799 -9.91709 -9.91379 -9.89617 -9.89255 -9.88895 -9.88457 -1.01516 -0.93540 -0.79093 -0.73591 -0.70082 -0.64999 -0.59318 -0.54486 -0.51649 -0.51572 -0.44279 -0.43995 -0.43431 -0.41306 -0.41040 -0.39530 -0.37809 -0.35465 -0.35374 -0.34512 -0.33179 -0.31467 -0.30731 -0.28770 -0.28583 -0.27898 -0.27660 -0.27440 -0.23316 -0.16807 -0.05065 0.03867 0.06743 0.08048 0.08889 0.10751 0.11108 0.13107 0.14051 0.14321 0.14836 0.15128 0.16395 0.17125 0.17708 0.18669 0.19323 0.19984 0.20338 0.22488 0.22723 0.23227 0.24201 0.25095 0.26279 0.27054 0.27653 0.30306 0.30842 0.32383 0.33096 0.34881 0.35236 0.37618 0.38034 0.38760 0.42759 0.43522 0.43980 0.44827 0.47242 0.49026 0.50119 0.50371 0.52085 0.54110 0.58501 0.61267 0.62936 0.65179 0.70266 0.71437 0.77375 0.80453 0.82579 0.84680 0.86843 0.89821 0.92844 0.94807 0.95357 0.97748 0.98840 1.00031 1.00374 1.01882 1.06117 1.07470 1.10745 1.14575 1.15329 1.16320 1.18659 1.21876 1.25479 1.34110 1.42452 1.51817 1.56453 1.67782 22.38715 22.50603 22.56721 22.61031 22.65246 22.67449 22.68495 31.47320 41.45247 41.52181 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 O O N C C C C C C C H H H H H H H H H H H H H H H -0.418186 -0.231194 -0.571067 -0.361936 -0.370545 -0.373631 -0.356555 -0.487266 -0.393259 0.171931 0.188542 0.192915 0.192271 0.190642 0.217113 0.216861 0.180142 0.217958 0.251678 0.252852 0.207005 0.178204 0.258222 0.272376 0.374928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.043258 -0.231194 -0.040469 0.019520 0.012368 0.060343 0.041545 0.017264 -0.008051 0.171931 0.00000 -3.08526717e-01 -3.01536012e-01 -3.88707507e-01 1.17148908e+02 -2.99356381e-01 8.40397718e+01 -6.15145491e-01 1.02861419e+00 6.68236345e+01 -0.0011 -0.0011 -0.0006 4.3462 7.4486 13.6196 37.5839 46.5957 58.9085 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 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 34.5766 39.3447 58.9057 82.4165 92.2124 139.2033 146.1651 149.2804 223.2092 235.7126 285.6293 415.5286 427.3748 500.4163 507.5183 587.6554 605.6644 635.2481 726.1007 746.7658 793.4204 856.7066 871.4917 945.6951 977.4710 1005.7781 1028.7069 1055.6877 1078.1035 1081.2885 1101.7647 1114.2168 1123.8762 1197.0853 1217.4372 1236.2453 1255.0703 1270.5655 1281.7679 1291.3423 1296.1546 1299.7987 1335.8024 1359.8734 1373.0949 1389.6568 1438.1213 1463.8394 1465.5018 1473.5136 1485.3337 1494.0938 1637.5063 1669.9069 2860.7907 2952.9026 2955.2571 2963.5327 2986.8589 2991.5006 2995.9483 3007.1121 3015.0795 3031.4361 3045.3929 3062.3521 3450.7690 3512.4518 3578.3682 3.0826 3.7968 4.7293 1.7250 2.7441 1.9202 2.9447 2.8584 3.6709 1.3756 3.0238 3.4016 4.0215 1.7682 3.0700 4.5702 1.2936 1.3294 1.0881 1.1336 1.2318 4.8828 1.3107 1.8560 1.5001 4.5339 2.3524 2.7408 2.0827 2.1982 2.9579 1.7919 1.6502 1.4953 1.3369 1.4162 1.4206 1.2629 1.0517 1.1677 1.1333 1.2963 1.5010 1.6361 1.8442 1.4679 1.0847 1.0786 1.0634 1.0907 1.0965 1.0912 1.0942 8.2371 1.0717 1.0591 1.0626 1.0618 1.0613 1.0972 1.0597 1.0861 1.1000 1.0992 1.1020 1.1031 1.0448 1.0639 1.0974 0.0022 0.0035 0.0097 0.0069 0.0137 0.0219 0.0371 0.0375 0.1078 0.0450 0.1453 0.3460 0.4328 0.2609 0.4659 0.9299 0.2796 0.3161 0.3380 0.3725 0.4569 2.1115 0.5865 0.9780 0.8445 2.7022 1.4667 1.7997 1.4263 1.5143 2.1155 1.3107 1.2280 1.2625 1.1675 1.2752 1.3184 1.2012 1.0180 1.1472 1.1218 1.2904 1.5780 1.7826 2.0486 1.6701 1.3217 1.3618 1.3456 1.3953 1.4253 1.4352 1.7287 13.5334 5.1676 5.4409 5.4679 5.4942 5.5786 5.7850 5.6039 5.7867 5.8920 5.9516 6.0218 6.0951 7.3301 7.7335 8.2792 1.7223 0.4141 0.8526 3.3192 0.4724 0.9572 1.3156 0.4427 9.9371 36.5361 15.6187 0.8358 38.4587 32.2464 12.4996 20.8790 216.8140 129.4727 18.2222 0.3636 4.4950 1.3013 2.0216 1.5573 4.4905 120.5917 76.4992 52.8592 21.8219 12.1655 4.5831 15.2415 21.1708 9.0263 7.7499 1.6366 6.8848 8.1723 3.8981 2.8850 5.3799 5.6677 19.9438 4.5354 34.0658 14.0234 27.8982 1.1388 0.3033 0.2967 14.9676 7.7984 39.8462 210.0990 114.5289 2.2341 2.7665 85.9638 4.7488 0.8998 40.2814 40.8869 3.8850 0.2945 77.7720 96.9944 1.9731 17.4716 0.1314 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.01 0.24 0.00 0.01 0.18 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 -0.13 0.05 0.00 0.13 0.05 0.03 0.16 -0.30 -0.03 -0.16 -0.29 0.00 0.12 -0.24 0.00 -0.12 -0.24 -0.04 -0.16 0.15 0.04 0.17 0.15 0.07 -0.05 0.02 -0.07 0.05 0.02 0.07 0.19 -0.20 -0.06 -0.18 -0.22 -0.06 -0.16 0.32 0.01 0.04 0.13 0.00 0.00 0.01 0.00 0.01 0.30 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.11 -0.30 0.00 -0.12 -0.30 0.04 -0.08 -0.02 -0.04 0.08 -0.02 -0.03 -0.09 -0.03 0.03 0.08 -0.04 -0.06 0.10 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