Gaussian 09 GINC-KIMIK2072 CBGUSER 000238499 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,6,4,5,7,8,10,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17737.inp" -scrdir="/scratch/" chk=000238499.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238499 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 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 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 7 8 10 4 5 6 7 12 13 8 14 15 9 16 17 18 19 20 21 10 22 23 11 24 25 26 1.4421 1.4425 1.2105 1.5004 1.5008 1.4986 1.5371 1.1116 1.1099 1.537 1.1112 1.1113 1.5373 1.1108 1.115 1.1043 1.1037 1.1038 1.1043 1.5119 1.1069 1.1134 1.5039 1.0975 1.1011 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 1 1 1 4 4 18 1 1 1 5 5 20 6 6 6 10 10 22 2 2 9 10 10 10 24 24 25 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 11 11 11 11 11 11 8 5 6 6 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 10 22 23 22 23 23 9 11 11 24 25 26 25 26 26 112.2691 109.704 111.2238 110.8015 108.611 112.8982 108.4592 109.7041 109.8441 107.2889 108.5929 108.3617 112.9607 109.7016 109.7855 107.3945 108.5386 113.743 109.7051 110.1418 108.7653 105.835 110.5436 108.9568 102.4097 111.7594 112.2877 110.4623 110.6534 102.394 108.9418 112.2444 111.7286 110.4612 111.7156 110.7712 109.1453 110.5446 109.7622 104.6564 122.8827 121.8446 115.2726 111.551 110.9355 112.4209 106.9082 107.3814 107.3683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 6 6 22 22 23 23 2 2 2 9 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 11 11 4 18 19 5 20 21 7 12 13 7 12 13 8 14 15 8 14 15 9 16 17 9 16 17 1 18 19 1 18 19 1 18 19 1 20 21 1 20 21 1 20 21 10 22 23 10 22 23 10 22 23 2 11 2 11 2 11 24 25 26 24 25 26 58.47 -64.7127 178.2827 -58.4085 -178.2133 64.7974 59.1968 -62.7032 178.5394 -177.8641 60.2359 -58.5215 -59.0645 -178.1702 62.9673 177.7472 58.6416 -60.2209 83.2984 -39.677 -157.9829 -154.3951 82.6295 -35.6765 -58.0775 63.464 -171.7575 65.7505 -172.7081 -47.9296 -176.549 -55.0076 69.7709 57.8668 171.5691 -63.711 176.1276 -70.17 54.5498 -66.0796 47.6227 172.3426 167.7033 -68.5819 46.1348 -67.174 56.5409 171.2575 48.3934 172.1082 -73.1751 -5.107 174.97 -128.9495 51.1274 116.1044 -63.8187 111.2992 -7.772 -128.0103 -68.7768 172.152 51.9137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4361 LenP2D= 15033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00135 0.00199 0.00422 0.00582 0.00748 0.01211 0.02018 0.02682 0.03063 0.03936 0.04298 0.04480 0.05046 0.05112 0.05282 0.05454 0.05475 0.05801 0.06207 0.06321 0.06992 0.07353 0.08578 0.08761 0.08906 0.09240 0.09310 0.09413 0.10806 0.11586 0.11981 0.12698 0.13112 0.13310 0.14868 0.15802 0.16187 0.16242 0.16328 0.18506 0.21571 0.22065 0.23223 0.23626 0.25182 0.27558 0.28566 0.29136 0.29870 0.31276 0.31763 0.32020 0.32293 0.32360 0.32424 0.32442 0.32476 0.32586 0.32790 0.32991 0.33207 0.33254 0.33271 0.33479 0.33596 0.33711 0.34012 0.34347 0.37991 0.39156 0.86964 RFO step: Lambda=-6.92063210D-09. 1 2 0.00037191 0.00000013 0.00000006 0.00000003 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 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 D63 2.78038 2.78395 2.38114 2.80961 2.81216 2.80297 2.90655 2.11732 2.08946 2.90395 2.09092 2.11552 2.90693 2.11596 2.08762 2.10089 2.08379 2.08342 2.10036 2.89521 2.09327 2.09996 2.88159 2.09386 2.08089 2.08828 1.90880 1.91671 1.97589 1.94756 1.92207 1.94133 1.91177 1.90529 1.89831 1.88422 1.92199 1.89884 1.94608 1.91081 1.90140 1.88414 1.96060 1.95514 1.89013 1.91166 1.88388 1.85806 1.94420 1.91401 1.84149 1.90919 1.93940 1.91458 1.93930 1.84207 1.91373 1.94094 1.91181 1.91493 1.98042 1.96658 1.89253 1.89274 1.87814 1.84670 2.13177 2.12222 2.02919 1.90693 1.92682 1.94516 1.89210 1.86848 1.92264 1.01048 -1.10556 3.11684 -1.01402 -3.11988 1.10192 0.99649 -1.11818 3.08348 -3.09710 1.07142 -1.01011 -1.00280 -3.09706 1.11007 3.07467 0.98041 -1.09564 1.20176 -0.95862 -3.00250 -2.90850 1.21431 -0.82957 -1.01276 1.10609 -3.06064 1.12332 -3.04102 -0.92457 -3.10791 -0.98906 1.12739 1.02167 3.06814 -1.09540 3.10867 -1.12805 0.99160 -1.11773 0.92874 3.04838 2.85862 -1.26508 0.77301 -1.24016 0.91932 2.95742 0.77604 2.93552 -1.30957 -0.24291 2.90123 -2.44216 0.70199 1.85089 -1.28815 1.78361 -0.29565 -2.43826 -1.36052 2.84340 0.70080 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00000 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 0.00000 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 0.00005 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00006 0.00004 0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00004 0.00006 0.00000 -0.00009 -0.00006 0.00004 0.00005 0.00005 -0.00010 0.00005 0.00002 -0.00008 0.00004 0.00002 -0.00004 0.00002 0.00003 0.00003 -0.00005 -0.00006 -0.00003 -0.00003 -0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00007 0.00005 0.00006 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00005 -0.00059 -0.00063 -0.00054 -0.00065 -0.00068 -0.00059 -0.00062 -0.00065 -0.00056 0.00045 0.00043 0.00041 0.00039 0.00043 0.00041 0.00053 0.00044 0.00054 0.00055 0.00046 0.00056 0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00006 0.00001 -0.00005 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00001 0.00004 0.00001 0.00004 -0.00004 -0.00006 -0.00002 -0.00003 0.00002 0.00003 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00007 0.00009 0.00009 0.00008 0.00002 0.00002 0.00001 -0.00009 -0.00007 -0.00012 0.00001 0.00002 -0.00002 0.00008 0.00005 0.00004 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 -0.00009 -0.00003 -0.00004 -0.00006 0.00006 0.00011 0.00010 0.00006 0.00011 0.00010 0.00007 0.00011 0.00011 -0.00004 -0.00011 -0.00004 -0.00003 -0.00010 -0.00003 0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00002 0.00001 -0.00026 -0.00024 -0.00028 -0.00028 -0.00026 -0.00030 0.00002 0.00007 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00006 -0.00005 -0.00001 0.00009 0.00000 0.00004 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00009 0.00000 -0.00014 -0.00005 0.00009 0.00005 0.00009 -0.00014 -0.00001 0.00000 -0.00011 0.00006 0.00005 0.00001 0.00003 0.00002 0.00003 -0.00006 -0.00010 -0.00010 0.00006 0.00008 0.00008 -0.00003 -0.00001 -0.00001 -0.00007 -0.00007 -0.00012 0.00008 0.00008 0.00004 0.00003 0.00000 -0.00002 -0.00006 -0.00009 -0.00011 -0.00003 -0.00003 -0.00006 -0.00005 -0.00006 -0.00008 -0.00002 -0.00003 -0.00005 0.00007 0.00011 0.00013 0.00006 0.00009 0.00012 0.00010 0.00013 0.00016 -0.00064 -0.00074 -0.00058 -0.00068 -0.00078 -0.00062 -0.00058 -0.00069 -0.00053 0.00044 0.00045 0.00042 0.00043 0.00042 0.00042 0.00027 0.00020 0.00026 0.00027 0.00020 0.00026 2.78039 2.78402 2.38110 2.80960 2.81214 2.80297 2.90653 2.11734 2.08945 2.90393 2.09091 2.11553 2.90689 2.11596 2.08762 2.10090 2.08379 2.08342 2.10035 2.89530 2.09327 2.09995 2.88166 2.09385 2.08088 2.08827 1.90877 1.91671 1.97577 1.94756 1.92206 1.94131 1.91176 1.90528 1.89833 1.88423 1.92195 1.89883 1.94609 1.91083 1.90139 1.88417 1.96054 1.95508 1.89012 1.91175 1.88388 1.85810 1.94418 1.91401 1.84153 1.90920 1.93940 1.91455 1.93928 1.84209 1.91369 1.94097 1.91180 1.91494 1.98043 1.96667 1.89253 1.89260 1.87809 1.84678 2.13183 2.12231 2.02904 1.90692 1.92682 1.94505 1.89216 1.86853 1.92266 1.01051 -1.10554 3.11687 -1.01408 -3.11999 1.10182 0.99655 -1.11810 3.08356 -3.09713 1.07141 -1.01012 -1.00288 -3.09713 1.10996 3.07474 0.98049 -1.09561 1.20179 -0.95862 -3.00251 -2.90855 1.21422 -0.82967 -1.01279 1.10606 -3.06070 1.12326 -3.04108 -0.92465 -3.10793 -0.98909 1.12733 1.02174 3.06825 -1.09526 3.10872 -1.12796 0.99172 -1.11763 0.92887 3.04854 2.85799 -1.26582 0.77244 -1.24083 0.91854 2.95680 0.77546 2.93483 -1.31010 -0.24248 2.90168 -2.44174 0.70241 1.85131 -1.28773 1.78388 -0.29545 -2.43800 -1.36026 2.84360 0.70105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001862 0.000372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.394897e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 7 8 10 4 5 6 7 12 13 8 14 15 9 16 17 18 19 20 21 10 22 23 11 24 25 26 1.4713 1.4732 1.26 1.4868 1.4881 1.4833 1.5381 1.1204 1.1057 1.5367 1.1065 1.1195 1.5383 1.1197 1.1047 1.1117 1.1027 1.1025 1.1115 1.5321 1.1077 1.1113 1.5249 1.108 1.1012 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 5 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 1 1 1 4 4 18 1 1 1 5 5 20 6 6 6 10 10 22 2 2 9 10 10 10 24 24 25 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 11 11 11 11 11 11 8 5 6 6 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 10 22 23 22 23 23 9 11 11 24 25 26 25 26 26 109.3664 109.8194 113.21 111.5867 110.1263 111.2297 109.5366 109.1649 108.7649 107.9577 110.122 108.7954 111.5023 109.4812 108.9423 107.953 112.334 112.021 108.2967 109.53 107.9386 106.459 111.3943 109.6647 105.5094 109.3884 111.1196 109.6971 111.1139 105.5427 109.6486 111.2075 109.5384 109.7176 113.4695 112.6769 108.4339 108.4461 107.6097 105.8081 122.1416 121.5945 116.2638 109.2592 110.3989 111.4492 108.4091 107.056 110.1593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 8 8 8 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 6 6 22 22 23 23 2 2 2 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 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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 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,6,4,5,7,8,10,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.032334 0.000000 2.859202 4.223308 0.000000 2.449060 5.103967 1.500373 0.000000 2.450961 5.026941 1.500807 2.453969 0.000000 4.264228 2.770714 1.498597 2.474843 2.468941 0.000000 1.442083 6.514867 2.466925 1.537074 2.871415 3.815591 0.000000 1.442498 6.456421 2.466939 2.869753 1.537006 3.811714 2.395208 0.000000 5.237344 2.395458 2.464549 3.163579 3.759389 1.537292 4.450700 4.882627 0.000000 6.643262 1.210495 3.809516 4.566575 4.901344 2.523662 5.927849 6.183836 1.511860 0.000000 7.768131 2.376534 5.007756 5.598170 6.231039 3.895097 6.878804 7.391723 2.547295 1.503873 0.000000 2.757597 5.266855 2.187421 1.111647 2.768806 2.776241 2.179579 3.319118 3.695212 4.911775 6.029513 0.000000 3.403489 4.951992 2.130143 1.109889 3.411460 2.693810 2.180065 3.861051 2.825753 4.214462 5.008171 1.789124 0.000000 3.404731 4.816044 2.130200 3.411622 1.111158 2.686251 3.860813 2.179122 3.887329 4.821430 6.165788 3.785444 4.240218 0.000000 2.763459 5.184530 2.188289 2.771810 1.111284 2.769369 3.325330 2.180296 4.248696 5.243182 6.658022 2.624018 3.785770 1.791066 0.000000 4.559504 2.867316 2.195518 2.645016 2.963263 1.110842 4.120955 4.326453 2.184789 2.840833 4.208504 2.494311 2.850404 3.351644 2.850159 0.000000 4.773557 2.535828 2.148468 3.409628 2.544378 1.115026 4.595691 4.011439 2.170113 2.673387 4.132544 3.662370 3.768191 2.304079 2.809739 1.775729 0.000000 2.081727 6.726083 2.766322 2.200089 3.310386 4.146327 1.104251 2.681822 4.498387 6.009396 6.811724 3.108777 2.512158 4.105630 4.027754 4.677202 4.884231 0.000000 1.995465 7.302972 3.444687 2.206263 3.829763 4.663194 1.103714 3.282558 5.247226 6.697364 7.580766 2.477309 2.614535 4.874518 4.078926 4.780681 5.520063 1.813753 0.000000 1.995679 7.215558 3.444393 3.827177 2.205749 4.657443 3.282377 1.103824 5.852018 7.072144 8.346146 4.070453 4.873294 2.615232 2.476056 5.073389 4.700002 3.638847 3.989753 0.000000 2.081944 6.668681 2.767798 3.310918 2.199692 4.144102 2.682422 1.104315 4.944530 6.273815 7.351452 4.024374 4.110180 2.507243 3.108668 4.867929 4.316535 2.494289 3.638936 1.813884 0.000000 5.251959 3.158027 2.793949 2.940995 4.246213 2.189814 4.223010 5.195622 1.106860 2.164575 2.760065 3.452845 2.249799 4.611963 4.684146 2.513059 3.096378 4.281346 4.841679 6.220823 5.280488 0.000000 5.224270 3.090064 2.590978 3.455564 3.834339 2.173870 4.450762 4.744952 1.113426 2.159578 2.844771 4.235019 3.145327 3.827260 4.568900 3.095734 2.586686 4.236677 5.342315 5.748673 4.558576 1.757416 0.000000 7.922794 3.056537 5.304002 5.605265 6.638256 4.261733 6.898349 7.742266 2.900993 2.163018 1.097484 5.964746 4.857493 6.741831 7.005142 4.394206 4.724740 6.873129 7.463580 8.733998 7.754232 2.684025 3.347288 0.000000 8.724050 2.539807 5.910151 6.582441 7.026589 4.680801 7.901880 8.267600 3.489674 2.158080 1.101063 6.942887 6.045917 6.855819 7.391137 4.914691 4.730299 7.862921 8.619336 9.172779 8.246736 3.805632 3.796187 1.766271 0.000000 7.804965 3.150505 5.126508 5.773054 6.370118 4.249391 6.886792 7.383909 2.789090 2.172927 1.096435 6.380141 5.156846 6.253360 6.959056 4.787182 4.477034 6.644574 7.633257 8.371636 7.180469 3.009317 2.644803 1.767931 1.770669 0.000000 2.9911608 0.4406903 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1.41232 1.47666 1.52940 1.63346 1.72097 22.41614 22.47689 22.55262 22.56763 22.60711 22.62570 22.65115 22.66917 31.53672 41.52431 41.53646 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 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 -18.75840 -18.75252 -13.99666 -9.99028 -9.93675 -9.93510 -9.92210 -9.92043 -9.91944 -9.90405 -9.89635 -0.98362 -0.94419 -0.83579 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3.846088 4.658137 1.102693 3.331206 5.148963 6.659280 7.475996 2.484325 2.545418 4.887513 4.085256 4.858336 5.520540 1.810604 0.000000 2.063070 7.213572 3.444368 3.851514 2.191509 4.637937 3.330899 1.102499 5.921196 7.134274 8.485504 4.099347 4.888898 2.556705 2.481781 4.944994 4.703764 3.664258 4.112241 0.000000 2.122929 6.616176 2.751003 3.276945 2.176977 4.102629 2.675946 1.111460 5.045400 6.341424 7.558166 3.995350 4.067468 2.485119 3.096471 4.770197 4.224363 2.467891 3.664191 1.810442 0.000000 5.364921 3.236624 2.911825 2.928734 4.319322 2.215224 4.308762 5.337929 1.107711 2.155980 2.705497 3.271884 2.264150 4.745164 4.627414 2.514814 3.093222 4.462989 4.802703 6.330396 5.485001 0.000000 5.290871 3.054439 2.634742 3.284011 3.976262 2.163853 4.366674 4.897810 1.111250 2.147619 2.941238 4.032124 2.853551 4.095334 4.649698 3.088387 2.572211 4.161119 5.138550 5.902078 4.726481 1.769903 0.000000 8.059849 3.037314 5.427395 5.629979 6.699056 4.269721 7.039119 7.906944 2.996329 2.160451 1.108021 5.783241 4.952759 6.870748 6.890964 4.303429 4.692139 7.153385 7.475995 8.838376 8.027864 2.732129 3.563173 0.000000 8.814927 2.587797 5.973539 6.553276 7.127660 4.734500 7.910737 8.382991 3.514891 2.169866 1.101157 6.865658 5.995395 7.024937 7.454380 4.998308 4.763723 7.874987 8.528429 9.269801 8.358614 3.772668 3.796319 1.791892 0.000000 7.817969 3.255330 5.172058 5.519865 6.526018 4.259972 6.730298 7.563044 2.753432 2.186049 1.105068 6.005973 4.773192 6.606836 6.998401 4.731176 4.582062 6.567434 7.271806 8.559629 7.437307 2.748182 2.714699 1.779651 1.808993 0.000000 2.9764736 0.4361971 0.3942089 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= 137 137 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4349 LenP2D= 14999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.31D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.112525720409 -518.189446580057 -0.076920859647 -518.275832506372 -0.086385926315 -517.831082618993 0.444749887379 -518.285960927926 -0.454878308933 -518.332872022825 -0.046911094899 -518.333325860104 -0.000453837279 -518.333367910318 -0.000042050214 -518.333368852508 -0.000000942190 -518.333161220648 0.000207631861 -518.333161554681 -0.000000334033 -518.333161531632 0.000000023049 -518.333161562831 -0.000000031199 -518.333161564424 -0.000000001593 -518.333161564717 -0.000000000292 -518.333161564709 0.000000000008 -518.333161565 16 5.161788102785e+02 -2.480592127662e+03 8.106787096840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54306583e-01 -8.50492871e-01 3.80459284e-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 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 0.016814963 -0.000115589 -0.009573627 -0.014045743 0.067399813 -0.032545584 0.000223527 0.009873348 -0.015236178 -0.004107194 -0.005032400 0.011739949 -0.001814281 -0.001114393 0.011137444 0.002648431 -0.000209318 0.013120038 0.001176785 -0.006816168 -0.007959386 0.003476623 0.009980071 -0.003079648 0.009595133 0.001359886 -0.000430242 0.010007385 -0.060524589 0.027998767 -0.017935963 -0.002717706 0.004202983 0.000836151 0.003708865 -0.002598496 0.001963133 0.000919156 0.000222113 0.000829531 -0.002470161 -0.001094600 0.000702215 -0.001073021 -0.003952998 0.002364381 -0.000479609 -0.002563351 0.002781427 -0.006371492 -0.000142660 -0.004764232 -0.003627909 0.002991768 -0.005481175 -0.005014914 0.001071689 -0.003983185 0.004712864 0.004433907 -0.003774021 0.002277019 0.004931411 -0.002834662 -0.001073828 -0.000557763 -0.000812225 0.002064028 -0.002766732 0.002583805 -0.005391093 -0.003208375 -0.000389091 0.002490241 -0.001183740 0.003938278 -0.002753099 0.005043311 0.067399813 0.012735279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.342273002346 -518.342285203801 -0.000012201455 -518.342284832693 0.000000371108 -518.342285320378 -0.000000487685 -518.342285329431 -0.000000009054 -518.342285330701 -0.000000001270 -518.342285330746 -0.000000000044 -518.342285330741 0.000000000005 -518.342285331 8 5.158135422740e+02 -2.470710117478e+03 8.059384442592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.760266 -18.757292 -13.995770 -9.997505 -9.939327 -9.937700 -9.923049 -9.922532 -9.920988 -9.911706 -9.905699 -0.955827 -0.930947 -0.841195 -0.717183 -0.698060 -0.675730 -0.626568 -0.586127 -0.559182 -0.502967 -0.477303 -0.451732 -0.434942 -0.419975 -0.415491 -0.413858 -0.402739 -0.395909 -0.378895 -0.368858 -0.357023 -0.348112 -0.333721 -0.329136 -0.322956 -0.314822 -0.305194 -0.296316 -0.255660 -0.205469 -0.202009 -0.171671 -0.067384 0.051729 0.072311 0.080324 0.093716 0.101142 0.108489 0.118687 0.126355 0.128845 0.130481 0.140350 0.147062 0.149363 0.158744 0.167530 0.172527 0.177707 0.184729 0.195221 0.198001 0.207039 0.209562 0.224094 0.229547 0.245184 0.246639 0.249451 0.268136 0.280836 0.297737 0.314695 0.323223 0.326912 0.337073 0.344260 0.361195 0.368642 0.377595 0.381787 0.398722 0.405057 0.431869 0.442227 0.457328 0.466765 0.478100 0.497060 0.503738 0.570987 0.621359 0.638984 0.680816 0.718238 0.737300 0.785892 0.828613 0.841981 0.851762 0.870841 0.876680 0.903488 0.918693 0.926993 0.958933 0.978224 0.993365 1.001884 1.030695 1.055201 1.066027 1.089344 1.094041 1.119947 1.131963 1.149359 1.161665 1.187783 1.209543 1.247303 1.268397 1.390114 1.486003 1.534824 1.627883 1.707500 22.409817 22.476971 22.552632 22.567006 22.604922 22.610272 22.650232 22.660525 31.538405 41.518348 41.524150 29.117274 29.118332 22.049453 15.957746 15.958495 15.958438 15.957359 15.958172 15.957454 15.955302 15.954814 2.638165 2.391125 1.820777 1.531655 1.500418 1.461033 1.612373 1.540849 1.548445 1.325806 1.600976 1.187786 1.040806 1.319339 1.253117 1.183533 1.380948 1.165158 1.456937 1.165931 1.494732 1.397729 1.580610 1.443023 1.393513 1.161314 1.684200 1.426562 2.033149 2.313590 2.230927 1.679406 2.021272 1.938158 1.078829 1.109713 1.278082 1.317704 1.379098 1.329081 1.233082 1.305110 1.393727 1.199489 1.008534 1.245718 1.175525 1.484650 1.296297 1.423785 1.357455 1.444204 1.405590 1.251377 1.329720 1.554934 1.672307 1.273353 1.785650 1.223566 1.423432 1.409286 1.453022 1.709510 1.982214 1.783462 1.825540 2.109857 1.719604 1.616656 2.232472 1.903955 2.204587 1.613513 2.332286 2.150803 1.949737 2.019950 2.162333 1.943925 3.254393 2.159232 2.026598 2.191966 2.347970 2.535769 2.528885 2.571648 2.601874 2.918210 2.792271 2.837041 2.751450 2.829513 3.000619 2.957219 2.742231 2.999075 2.800051 3.080899 2.538281 2.591533 2.726186 2.681746 2.621520 2.680052 2.710080 2.631031 2.573058 2.760044 2.695471 2.664938 2.613215 3.091949 3.032931 3.804261 5.005994 5.178208 57.414102 57.403031 57.412338 57.401547 57.387541 57.378724 57.389830 57.383284 80.072316 105.846485 105.847473 5.158135422740D+02 PT1473.700S 2018-01-11T11:37:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.235580 -0.181444 -0.107177 -0.334354 -0.355566 -0.347741 -0.328024 -0.321707 -0.501046 0.223110 -0.793390 0.199689 0.198091 0.212999 0.198197 0.206030 0.232872 0.194386 0.212915 0.212956 0.194548 0.230859 0.256434 0.240142 0.254449 0.238354 0.00000 -9.93770 -9.92305 -9.92253 -9.92099 -9.91171 -9.90570 -0.95583 -0.93095 -0.84119 -0.71718 -0.69806 -0.67573 -0.62657 -0.58613 -0.55918 -0.50297 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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 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 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 1.13243 0.85935 0.95018 0.90137 1.16168 0.96440 1.27447 0.39333 0.17024 0.43848 1.13255 0.85915 0.97801 0.86788 1.34245 1.07239 0.94864 0.43968 0.22411 0.35048 1.15943 0.83085 0.83206 0.76050 0.89496 0.90467 1.20158 0.06666 0.05508 0.38681 1.17432 0.81420 0.73327 0.61178 0.89448 0.84553 0.89769 0.07578 0.11014 0.17392 1.17433 0.81419 0.73391 0.60663 0.85310 0.85063 0.93110 0.05619 0.12720 0.19937 1.17433 0.81421 0.73219 0.62385 0.79219 0.91880 0.92180 0.01557 0.12888 0.21485 1.17441 0.81415 0.74392 0.61655 0.82257 0.81343 0.95060 0.08679 0.11495 0.18637 1.17441 0.81414 0.74406 0.61558 0.89598 0.78942 0.90085 0.12742 0.09935 0.15863 1.17426 0.81414 0.72688 0.64006 0.86533 0.90320 0.91673 0.07864 0.16645 0.22122 1.17472 0.81392 0.79581 0.35250 0.92658 0.85587 0.63932 0.05574 0.00497 0.15593 1.17421 0.81428 0.72785 0.71391 0.90506 0.91088 0.91892 0.18967 0.20182 0.21439 0.50880 0.30126 0.51617 0.27758 0.51353 0.27090 0.50933 0.29790 0.51035 0.30096 0.51168 0.24337 0.51201 0.29730 0.51585 0.27001 0.51581 0.26939 0.51213 0.29500 0.51070 0.25828 0.50151 0.24618 0.50186 0.25841 0.50527 0.23733 0.50651 0.25951 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 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 -0.245924 -0.215344 -0.092604 -0.331110 -0.346634 -0.336687 -0.323732 -0.319832 -0.506893 0.224643 -0.770986 0.189941 0.206253 0.215568 0.192770 0.188691 0.244944 0.190690 0.214132 0.214804 0.192873 0.231015 0.252309 0.239728 0.257399 0.233987 0.00000 -4.21338230e-01 -1.00665962e+00 1.52959295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0709 -2.5587 0.3888 2.8009 -79.2511 -65.1729 -67.0000 12.6709 1.0325 0.7665 -8.7764 5.3017 3.4746 12.6709 1.0325 0.7665 -51.9655 -4.1240 -11.0183 23.2005 -25.6865 11.5252 -3.1894 -0.0413 -3.1873 1.0242 -3178.7561 -472.4863 -149.0964 163.9008 55.6059 3.0165 1.3095 39.9793 -7.8514 -575.5931 -509.8296 -102.8243 7.2029 10.2991 -1.7952 0 -518.3422853 8.233E-9 9.9E-6 -6.5250246,3.9417211,2.5833035,9.4204724,0.7676708,0.5698713 C01 [X(C8H15N1O2)] -0.4213382 -1.0066596 0.1529593 @ 0.000007723 -0.000014888 -0.000010105 0.000007147 -0.000001161 -0.000003186 0.000009245 0.000009496 0.000010248 -0.000004879 -0.000012443 0.000004278 -0.000005893 -0.000002793 -0.000003833 -0.000015418 -0.000002631 -0.000010473 -0.000008673 -0.000001951 -0.000001364 -0.000005466 0.000013554 -0.000002206 0.000039824 -0.000015548 0.000008709 -0.000014993 0.000037218 -0.000003799 -0.000021115 -0.000018326 0.000007889 -0.000000861 -0.000003961 -0.000002792 -0.000000524 0.000001813 0.000005647 0.000004443 -0.000002874 -0.000008376 0.000003972 -0.000008881 -0.000008532 0.000008320 -0.000004611 -0.000003522 0.000004139 -0.000001295 -0.000002955 -0.000000118 -0.000001151 0.000006998 -0.000005796 -0.000008582 0.000008426 0.000002526 -0.000003947 -0.000005254 0.000000521 -0.000001668 -0.000004523 -0.000014789 0.000003078 -0.000000414 -0.000003434 0.000011412 0.000003071 0.000003389 0.000005992 0.000004854 0.000004698 0.000010280 0.000003172 0.000006011 0.000013868 0.000008042 142.09109999999998 AuxInfo=1/0/N:11,9,6,4,5,7,8,10,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000238499 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,6,4,5,7,8,10,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18464.inp" -scrdir="/scratch/" chk=000238499-Freq.chk nprocshared=4 mem=3GB #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 000238499 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 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 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 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 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| 0.000226 0.000048 0.037979 0.010947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.701072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.6158591264 140 324 140 43 43 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 26 26 26 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,6,4,5,7,8,10,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.149041 0.000000 2.913678 4.265764 0.000000 2.486253 5.208052 1.486780 0.000000 2.482495 5.067555 1.488133 2.434214 0.000000 4.311969 2.851569 1.483267 2.479680 2.457395 0.000000 1.471312 6.598317 2.479904 1.538078 2.863946 3.826288 0.000000 1.473201 6.486675 2.479802 2.867388 1.536703 3.810768 2.402629 0.000000 5.301478 2.447255 2.510079 3.087324 3.822389 1.538283 4.441975 4.971659 0.000000 6.735400 1.260044 3.862081 4.564045 4.973391 2.567253 5.957440 6.269526 1.532076 0.000000 7.873911 2.434381 5.103544 5.549160 6.353693 3.944421 6.904313 7.554536 2.596165 1.524873 0.000000 2.776414 5.417232 2.161557 1.120437 2.741858 2.778731 2.180035 3.310192 3.549935 4.874152 5.872513 0.000000 3.427353 5.079333 2.128982 1.105694 3.396075 2.718891 2.163883 3.854538 2.726680 4.208394 4.934243 1.800516 0.000000 3.431963 4.805471 2.121279 3.390781 1.106466 2.665462 3.855065 2.172516 4.016941 4.930894 6.385325 3.753934 4.228080 0.000000 2.764902 5.283718 2.165423 2.741931 1.119487 2.765278 3.300218 2.175223 4.245917 5.288791 6.686792 2.573199 3.761593 1.800314 0.000000 4.573111 3.054142 2.167786 2.740408 2.827576 1.119716 4.182963 4.240408 2.184423 2.913767 4.226043 2.567660 3.046566 3.164375 2.674416 0.000000 4.841754 2.514310 2.109340 3.412220 2.589952 1.104719 4.587730 4.019840 2.152562 2.676738 4.181961 3.731665 3.748461 2.317069 2.959332 1.781883 0.000000 2.121703 6.731915 2.754386 2.176457 3.279098 4.120728 1.111744 2.677588 4.512900 6.027884 6.893156 3.099012 2.471775 4.075524 3.991191 4.720819 4.784943 0.000000 2.061151 7.383174 3.443413 2.191763 3.846088 4.658137 1.102693 3.331205 5.148963 6.659279 7.475995 2.484325 2.545417 4.887513 4.085255 4.858336 5.520540 1.810604 0.000000 2.063069 7.213572 3.444368 3.851514 2.191509 4.637937 3.330898 1.102499 5.921196 7.134273 8.485503 4.099347 4.888897 2.556705 2.481780 4.944994 4.703763 3.664258 4.112241 0.000000 2.122929 6.616175 2.751004 3.276945 2.176977 4.102629 2.675946 1.111460 5.045401 6.341424 7.558166 3.995351 4.067467 2.485120 3.096471 4.770197 4.224362 2.467891 3.664190 1.810442 0.000000 5.364922 3.236624 2.911824 2.928734 4.319321 2.215223 4.308762 5.337929 1.107711 2.155979 2.705496 3.271884 2.264151 4.745163 4.627413 2.514814 3.093222 4.462989 4.802702 6.330395 5.485001 0.000000 5.290871 3.054439 2.634742 3.284011 3.976261 2.163853 4.366674 4.897809 1.111250 2.147619 2.941238 4.032124 2.853551 4.095334 4.649698 3.088387 2.572212 4.161118 5.138549 5.902077 4.726480 1.769903 0.000000 8.059850 3.037315 5.427395 5.629979 6.699056 4.269722 7.039119 7.906944 2.996329 2.160451 1.108021 5.783241 4.952760 6.870748 6.890964 4.303429 4.692140 7.153386 7.475995 8.838376 8.027864 2.732129 3.563173 0.000000 8.814928 2.587798 5.973539 6.553277 7.127660 4.734501 7.910737 8.382991 3.514891 2.169867 1.101158 6.865658 5.995396 7.024938 7.454380 4.998308 4.763724 7.874987 8.528429 9.269801 8.358614 3.772669 3.796320 1.791892 0.000000 7.817969 3.255330 5.172057 5.519865 6.526018 4.259972 6.730298 7.563043 2.753432 2.186049 1.105068 6.005973 4.773193 6.606836 6.998401 4.731176 4.582063 6.567434 7.271805 8.559629 7.437307 2.748182 2.714699 1.779651 1.808993 0.000000 C8H15NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,6,4,5,7,8,10,3,2,1/E:(4,5)(6,7)/CRV:8.3,10.1/rA:26OO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9764738 0.4361971 0.3942089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4349 LenP2D= 14999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.31D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.122531914419 -518.195485371170 -0.072953456751 -518.263219599281 -0.067734228111 -517.850785482821 0.412434116460 -518.306004938937 -0.455219456116 -518.340428379576 -0.034423440639 -518.342299609077 -0.001871229500 -518.342371198128 -0.000071589051 -518.342375916413 -0.000004718286 -518.342273825190 0.000102091223 -518.342273834975 -0.000000009785 -518.342273929484 -0.000000094510 -518.342274015689 -0.000000086205 -518.342274018915 -0.000000003226 -518.342274019063 -0.000000000147 -518.342274019070 -0.000000000007 -518.342274019063 0.000000000007 -518.342274019 17 5.158136337171e+02 -2.470710267619e+03 8.059385007562e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122556. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.11D+02 4.65D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 3.86D+01 2.30D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 5.14D-02 3.33D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 2.48D-05 1.12D-03. 36 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.41D-09 3.72D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 9.31D-14 3.74D-08. 1 vectors produced by pass 6 Test12= 5.15D-15 1.23D-09 XBig12= 6.86D-17 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.194 -2.261 99.871 -1.233 -0.775 75.638 152.671 3.859 178.391 -0.296 -3.854 129.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT803.100S 2018-01-11T11:40:58.000+01:00 -18.76027 -18.75728 -13.99576 -9.99751 -9.93932 -9.93770 -9.92305 -9.92254 -9.92099 -9.91171 -9.90570 -0.95583 -0.93094 -0.84119 -0.71718 -0.69806 -0.67573 -0.62657 -0.58612 -0.55918 -0.50297 -0.47730 -0.45173 -0.43494 -0.41997 -0.41549 -0.41386 -0.40274 -0.39591 -0.37889 -0.36886 -0.35702 -0.34811 -0.33372 -0.32914 -0.32296 -0.31482 -0.30519 -0.29632 -0.25566 -0.20547 -0.20201 -0.17167 -0.06739 0.05173 0.07231 0.08032 0.09372 0.10114 0.10849 0.11869 0.12635 0.12884 0.13048 0.14035 0.14706 0.14936 0.15874 0.16753 0.17253 0.17771 0.18473 0.19522 0.19800 0.20704 0.20956 0.22409 0.22955 0.24518 0.24664 0.24945 0.26814 0.28083 0.29774 0.31469 0.32322 0.32691 0.33707 0.34426 0.36120 0.36864 0.37759 0.38178 0.39872 0.40505 0.43186 0.44222 0.45733 0.46676 0.47809 0.49706 0.50374 0.57099 0.62136 0.63898 0.68081 0.71824 0.73731 0.78588 0.82862 0.84198 0.85178 0.87084 0.87669 0.90351 0.91869 0.92700 0.95894 0.97822 0.99337 1.00188 1.03070 1.05520 1.06603 1.08935 1.09404 1.11995 1.13197 1.14936 1.16167 1.18777 1.20954 1.24730 1.26840 1.39010 1.48600 1.53482 1.62788 1.70749 22.40982 22.47697 22.55263 22.56701 22.60492 22.61027 22.65023 22.66052 31.53841 41.51835 41.52416 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 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 -0.245899 -0.215334 -0.092492 -0.331067 -0.346715 -0.336854 -0.323798 -0.319859 -0.506838 0.224615 -0.770977 0.189922 0.206240 0.215587 0.192790 0.188728 0.244980 0.190705 0.214148 0.214808 0.192879 0.231011 0.252307 0.239729 0.257400 0.233984 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 -0.245899 -0.215334 -0.092492 0.065095 0.061662 0.096854 0.081056 0.087828 -0.023520 0.224615 -0.039864 0.00000 -4.23994682e-01 1.00204234e+00 -1.74227705e-01 1.16193868e+02 -2.26074793e+00 9.98712257e+01 -1.23276394e+00 -7.74567666e-01 7.56377936e+01 -3.7867 -0.0009 -0.0007 -0.0007 8.9378 15.8324 34.5481 51.1552 84.5920 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 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 33.6847 51.0481 84.5625 93.0481 116.8652 178.3803 215.7858 239.3201 288.2968 312.4166 393.4411 432.8669 448.3882 469.1289 474.6826 559.2563 611.7368 752.1302 761.9253 807.5283 832.4998 843.5480 896.8160 936.8280 948.1070 1003.8455 1028.4599 1052.5556 1061.9368 1071.2917 1092.0517 1110.1230 1134.6896 1146.6176 1175.3672 1190.9159 1199.0551 1241.9736 1267.5033 1288.6967 1296.1360 1307.3225 1331.6494 1345.6509 1365.4287 1368.2476 1372.6492 1392.1474 1433.7945 1443.2058 1444.0717 1449.2383 1452.2470 1456.3136 1459.7225 1476.2121 1635.7798 2856.2277 2859.8852 2874.5562 2953.3067 2957.8352 2967.5197 2980.1516 3021.9919 3027.4080 3034.2084 3050.1432 3066.0728 3079.2202 3083.5593 3120.9725 4.3714 3.3488 3.4056 1.6255 1.3955 2.9257 5.1310 1.8142 3.1192 2.3469 1.8752 2.8523 4.3634 2.5462 2.6658 3.3558 2.1368 2.2963 1.6163 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