Gaussian 09 GINC-KIMIK2069 CBGUSER 000094331 EM64L-G09RevD.01 21-Jun-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 210.1219999999999 0 1 AuxInfo=1/0/N:9,16,12,14,11,7,8,15,13,10,6,5,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:31OOO1ONCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s3s6;s8;s8;s2s11;s12;s4s13s14;s2;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s1;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21334.inp" -scrdir="/scratch/" chk=000094331.chk nprocshared=4 mem=3GB #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 000094331 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 16 16 16 10 27 13 16 10 15 28 6 22 23 7 9 10 8 17 18 11 12 19 20 21 13 24 14 25 15 15 26 29 30 31 1.3582 0.9809 1.3621 1.4264 1.2259 1.3621 0.9726 1.4707 1.0197 1.0197 1.5479 1.5366 1.5314 1.5126 1.0996 1.1 1.3843 1.3843 1.0976 1.095 1.0966 1.3949 1.0841 1.3947 1.086 1.3949 1.3948 1.0868 1.0955 1.095 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 10 13 15 6 6 22 5 5 5 7 7 9 6 6 6 8 8 17 7 7 11 6 6 6 19 19 20 1 1 3 8 8 13 8 8 14 2 2 11 12 12 15 4 4 13 2 2 2 29 29 30 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 27 16 28 22 23 23 7 9 10 9 10 10 8 17 18 17 18 18 11 12 12 19 20 21 20 21 21 3 6 6 13 24 24 14 25 25 11 15 15 15 26 26 13 14 14 29 30 31 30 31 31 111.8821 117.0366 109.0005 110.0909 109.8879 106.0256 108.6301 106.3883 107.3325 111.9338 112.1989 110.0704 115.5116 109.9706 109.4399 108.5372 108.0471 104.7761 119.2302 119.2391 121.5307 111.3485 112.5625 111.3769 106.3195 107.5798 107.3591 121.9132 113.8677 124.2147 119.232 117.4073 123.3605 119.2368 121.3551 119.4077 119.4612 120.5432 119.9956 120.0066 119.2312 120.7622 120.5251 119.4767 119.9982 111.6328 107.1022 111.6316 106.8393 112.4149 106.8333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 27 27 16 16 13 13 13 28 28 22 22 22 23 23 23 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 9 9 6 6 17 17 18 18 7 7 12 12 7 7 11 11 8 8 24 24 8 8 25 25 2 2 11 11 12 12 26 26 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 13 13 16 16 16 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 6 11 15 29 30 31 13 14 7 9 10 7 9 10 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 11 12 11 12 11 12 13 24 13 24 14 25 14 25 2 15 2 15 15 26 15 26 4 14 4 14 4 13 4 13 0.0546 179.3214 -0.0483 -179.9992 -63.4359 179.9434 63.3307 179.9734 0.0266 175.2498 54.5841 -63.2237 58.8318 -61.8339 -179.6417 178.501 -58.2537 56.3298 -64.3225 58.9228 173.5063 60.003 -176.7518 -62.1682 -58.6875 -177.9689 61.3943 -177.2029 63.5157 -57.1211 57.2928 -61.9886 177.3746 146.1374 -34.6152 -94.601 84.6464 30.7522 -150.0004 -89.9976 90.0228 146.0042 -33.9755 32.9143 -147.0653 -179.9797 -0.1131 -0.0006 179.8661 179.9741 0.2095 -0.005 -179.7696 -179.9526 -0.0014 0.1892 -179.8596 0.0125 -179.9733 179.7817 -0.2041 0.013 179.9596 -179.9377 0.0089 179.9326 -0.0145 -0.0818 179.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7389 LenP2D= 24741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.23D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00291 0.00388 0.00669 0.00821 0.01341 0.01439 0.01638 0.02154 0.02159 0.02163 0.02176 0.02184 0.02193 0.02194 0.02204 0.02237 0.02278 0.02386 0.04102 0.04238 0.05214 0.05375 0.05483 0.05705 0.06341 0.07327 0.09549 0.10006 0.10710 0.13211 0.14694 0.15419 0.15728 0.15973 0.15999 0.16000 0.16002 0.16011 0.16037 0.16064 0.16084 0.16159 0.16315 0.17007 0.18153 0.21698 0.22161 0.22808 0.23601 0.24188 0.24678 0.25171 0.25873 0.27529 0.28404 0.30065 0.30520 0.32803 0.33391 0.33745 0.33908 0.34099 0.34150 0.34191 0.34237 0.34352 0.34567 0.34850 0.35245 0.35406 0.37072 0.40246 0.42778 0.43434 0.44026 0.44419 0.45629 0.46648 0.48377 0.49158 0.50773 0.51511 0.52789 0.52939 0.55665 0.93792 RFO step: Lambda=-3.40497438D-08. 1 2 0.00127047 0.00000054 0.00000378 0.00000377 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A50 A51 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 D64 D65 D66 D67 D68 D69 2.65758 1.88101 2.64430 2.76968 2.36048 2.65454 1.87075 2.81296 1.93635 1.93558 2.95467 2.93482 2.91813 2.87871 2.09518 2.08768 2.68566 2.67079 2.08465 2.08682 2.08984 2.66774 2.06566 2.67366 2.07138 2.69812 2.66339 2.07556 2.09261 2.07833 2.09250 1.90272 2.04033 1.91857 1.98747 1.98847 1.98053 1.86915 1.97962 1.79621 1.95390 1.92930 1.92892 2.03804 1.84978 1.87167 1.89108 1.93479 1.87022 2.10861 2.10634 2.06808 1.92511 1.95258 1.90488 1.89579 1.90135 1.88307 2.11227 1.92551 2.24444 2.11818 2.06330 2.10168 2.10597 2.09322 2.08398 2.17605 2.02166 2.08548 2.10594 2.09371 2.08352 2.04776 2.15274 2.08266 1.94318 1.83118 1.94517 1.91747 1.90657 1.91923 0.03595 -3.06228 -0.00410 3.13598 -1.07760 3.13234 1.05598 -3.13820 -0.00425 3.07197 0.90746 -1.17687 0.76288 -1.40162 2.79724 -2.97680 -0.86927 1.12415 -0.79663 1.31090 -2.97887 1.36202 -2.81364 -0.82022 -0.97057 -3.08282 1.11773 -3.08820 1.08273 -0.99990 1.03612 -1.07613 3.12442 1.17627 -1.91777 -3.11589 0.07326 -0.94290 2.24625 -1.42747 1.73288 2.77018 -0.35266 0.72259 -2.40025 -3.13440 0.01336 -0.01115 3.13661 3.13282 -0.00225 0.00956 -3.12552 -3.13896 0.00420 -0.00367 3.13949 -0.00108 -3.13687 3.13403 -0.00176 -0.00142 -3.13569 3.13875 0.00447 -3.13984 -0.00603 -0.00402 3.12979 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00003 0.00008 0.00003 0.00002 0.00000 0.00014 0.00001 0.00001 0.00006 -0.00010 -0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00008 -0.00001 0.00008 0.00005 0.00018 -0.00002 0.00000 -0.00006 0.00011 -0.00004 -0.00001 -0.00018 0.00003 -0.00002 0.00004 0.00004 0.00011 0.00004 -0.00004 0.00000 0.00002 -0.00012 0.00008 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00005 -0.00004 0.00009 -0.00007 0.00010 -0.00002 -0.00018 0.00010 0.00009 0.00008 0.00001 -0.00006 -0.00001 0.00001 -0.00103 -0.00117 -0.00112 -0.00153 -0.00167 -0.00162 0.00026 0.00022 0.00035 0.00033 0.00029 0.00042 0.00036 0.00032 0.00046 0.00000 0.00006 0.00008 -0.00006 0.00000 0.00002 -0.00008 -0.00002 0.00000 0.00028 0.00010 0.00021 0.00003 0.00032 0.00014 0.00093 0.00069 0.00098 0.00073 0.00080 0.00055 -0.00020 -0.00030 0.00004 -0.00006 0.00020 0.00020 -0.00004 -0.00004 -0.00005 -0.00003 0.00005 0.00006 0.00004 0.00001 0.00004 0.00001 0.00006 0.00004 0.00005 0.00003 -0.00005 -0.00003 -0.00002 0.00000 -0.00009 -0.00001 0.00001 0.00009 0.00004 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00008 0.00013 -0.00002 -0.00012 -0.00009 -0.00003 -0.00009 0.00001 -0.00003 0.00000 0.00009 0.00003 -0.00003 0.00003 -0.00007 0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00004 -0.00006 0.00002 -0.00003 0.00003 0.00005 -0.00007 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00008 -0.00001 0.00002 -0.00006 -0.00023 -0.00013 -0.00010 -0.00007 -0.00004 0.00013 0.00005 0.00022 0.00029 0.00027 0.00048 0.00054 0.00052 -0.00006 -0.00005 -0.00004 -0.00012 -0.00011 -0.00010 -0.00002 -0.00001 0.00000 0.00025 0.00031 0.00028 0.00037 0.00043 0.00040 0.00023 0.00030 0.00027 0.00020 0.00011 0.00011 0.00002 0.00019 0.00010 0.00049 0.00052 0.00047 0.00051 0.00041 0.00045 -0.00009 -0.00024 -0.00013 -0.00028 0.00011 0.00012 0.00014 0.00016 0.00008 -0.00002 0.00023 0.00013 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00006 0.00008 0.00016 -0.00006 -0.00014 -0.00004 -0.00012 -0.00016 -0.00001 -0.00002 0.00017 0.00007 0.00000 0.00000 0.00018 -0.00002 -0.00002 0.00006 -0.00014 -0.00007 0.00000 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00005 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00005 -0.00003 -0.00002 -0.00002 0.00018 -0.00011 0.00001 -0.00010 0.00011 0.00005 0.00002 -0.00021 0.00006 -0.00009 0.00004 0.00008 0.00014 0.00002 -0.00004 0.00002 -0.00001 -0.00007 0.00013 -0.00005 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00004 -0.00007 0.00007 0.00001 0.00008 0.00000 -0.00024 -0.00013 -0.00004 -0.00002 -0.00005 -0.00009 0.00012 0.00006 -0.00082 -0.00088 -0.00085 -0.00105 -0.00112 -0.00108 0.00020 0.00016 0.00031 0.00020 0.00017 0.00032 0.00035 0.00031 0.00046 0.00025 0.00038 0.00037 0.00031 0.00043 0.00042 0.00015 0.00028 0.00027 0.00048 0.00021 0.00032 0.00005 0.00051 0.00024 0.00142 0.00121 0.00145 0.00124 0.00121 0.00100 -0.00029 -0.00054 -0.00009 -0.00033 0.00031 0.00032 0.00010 0.00012 0.00003 -0.00005 0.00028 0.00019 0.00003 -0.00002 0.00001 -0.00004 0.00005 0.00011 0.00013 0.00019 -0.00011 -0.00017 -0.00006 -0.00012 2.65742 1.88100 2.64427 2.76986 2.36055 2.65455 1.87075 2.81314 1.93633 1.93556 2.95472 2.93468 2.91806 2.87871 2.09515 2.08767 2.68568 2.67075 2.08465 2.08684 2.08982 2.66773 2.06565 2.67370 2.07138 2.69817 2.66335 2.07556 2.09260 2.07831 2.09248 1.90276 2.04038 1.91854 1.98745 1.98845 1.98071 1.86904 1.97963 1.79611 1.95401 1.92934 1.92894 2.03783 1.84984 1.87158 1.89112 1.93487 1.87036 2.10864 2.10630 2.06810 1.92510 1.95250 1.90501 1.89574 1.90138 1.88305 2.11228 1.92552 2.24442 2.11817 2.06331 2.10169 2.10597 2.09323 2.08397 2.17610 2.02163 2.08546 2.10592 2.09370 2.08355 2.04771 2.15276 2.08269 1.94313 1.83114 1.94510 1.91754 1.90658 1.91931 0.03595 -3.06252 -0.00423 3.13594 -1.07762 3.13229 1.05588 -3.13808 -0.00418 3.07115 0.90658 -1.17772 0.76183 -1.40274 2.79615 -2.97660 -0.86911 1.12446 -0.79642 1.31107 -2.97855 1.36237 -2.81333 -0.81976 -0.97032 -3.08245 1.11809 -3.08790 1.08316 -0.99948 1.03627 -1.07585 3.12468 1.17675 -1.91756 -3.11557 0.07331 -0.94239 2.24649 -1.42605 1.73408 2.77163 -0.35142 0.72379 -2.39925 -3.13469 0.01283 -0.01124 3.13627 3.13313 -0.00193 0.00966 -3.12540 -3.13893 0.00414 -0.00339 3.13968 -0.00105 -3.13689 3.13404 -0.00180 -0.00137 -3.13559 3.13888 0.00466 -3.13996 -0.00621 -0.00409 3.12966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.004716 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.591018e-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 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 16 16 16 10 27 13 16 10 15 28 6 22 23 7 9 10 8 17 18 11 12 19 20 21 13 24 14 25 15 15 26 29 30 31 1.4063 0.9954 1.3993 1.4657 1.2491 1.4047 0.99 1.4886 1.0247 1.0243 1.5635 1.553 1.5442 1.5233 1.1087 1.1048 1.4212 1.4133 1.1032 1.1043 1.1059 1.4117 1.0931 1.4148 1.0961 1.4278 1.4094 1.0983 1.1074 1.0998 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 10 13 15 6 6 22 5 5 5 7 7 9 6 6 6 8 8 17 7 7 11 6 6 6 19 19 20 1 1 3 8 8 13 8 8 14 2 2 11 12 12 15 4 4 13 2 2 2 29 29 30 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 27 16 28 22 23 23 7 9 10 9 10 10 8 17 18 17 18 18 11 12 12 19 20 21 20 21 21 3 6 6 13 24 24 14 25 25 11 15 15 15 26 26 13 14 14 29 30 31 30 31 31 109.0176 116.9024 109.9262 113.8739 113.9308 113.4758 107.0944 113.4239 102.9151 111.9504 110.5405 110.5189 116.7713 105.9845 107.2387 108.3506 110.8553 107.156 120.8146 120.6846 118.4923 110.3006 111.8744 109.1416 108.6208 108.9392 107.8919 121.0239 110.3239 128.5968 121.3629 118.2186 120.4176 120.663 119.9324 119.4035 124.6784 115.8323 119.4892 120.6616 119.9608 119.3768 117.3281 123.3429 119.3276 111.3358 104.919 111.4498 109.8632 109.2386 109.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 D68 27 27 16 16 13 13 13 28 28 22 22 22 23 23 23 5 5 5 9 9 9 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 9 9 6 6 17 17 18 18 7 7 12 12 7 7 11 11 8 8 24 24 8 8 25 25 2 2 11 11 12 12 26 1 1 2 2 2 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 13 13 16 16 16 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 6 11 15 29 30 31 13 14 7 9 10 7 9 10 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 1 3 1 3 1 3 11 12 11 12 11 12 13 24 13 24 14 25 14 25 2 15 2 15 15 26 15 26 4 14 4 14 4 13 4 2.0596 -175.4555 -0.2351 179.6783 -61.7418 179.4701 60.503 -179.8057 -0.2433 176.0106 51.9937 -67.4294 43.7099 -80.3071 160.2698 -170.5579 -49.8055 64.409 -45.6435 75.1089 -170.6766 78.0381 -161.2095 -46.9951 -55.6098 -176.6326 64.041 -176.941 62.0361 -57.2903 59.3652 -61.6576 179.016 67.3951 -109.88 -178.5275 4.1973 -54.0242 128.7007 -81.788 99.2864 158.7195 -20.206 41.4012 -137.5243 -179.5877 0.7657 -0.639 179.7143 179.4976 -0.129 0.5476 -179.079 -179.849 0.2405 -0.2101 179.8794 -0.062 -179.7293 179.5666 -0.1007 -0.0813 -179.662 179.8369 0.2562 -179.8998 -0.3457 -0.2305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,16,12,14,11,7,8,15,13,10,6,5,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:31OOO1ONCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s3s6;s8;s8;s2s11;s12;s4s13s14;s2;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s1;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831650 0.000000 2.260116 5.524251 0.000000 5.840401 2.778997 7.211845 0.000000 3.571479 6.910031 2.779475 7.864812 0.000000 2.423448 5.646986 2.441144 6.462453 1.470683 0.000000 3.314886 4.880913 3.268229 5.643020 2.452181 1.547856 0.000000 3.306320 3.639210 3.936543 4.130429 3.838441 2.588543 1.512596 0.000000 2.710662 6.287896 3.632713 6.509085 2.408164 1.536599 2.556139 3.146449 0.000000 1.358237 5.178954 1.225918 6.443788 2.418657 1.531366 2.555792 3.107291 2.514213 0.000000 3.374566 2.381227 3.871770 3.663714 4.634818 3.400454 2.499863 1.384326 4.176957 3.320068 0.000000 4.037993 4.151797 5.117191 3.655239 4.654049 3.400772 2.499953 1.384299 3.353008 4.118143 2.415976 0.000000 4.156892 1.362126 5.037314 2.394037 5.955372 4.634213 3.781678 2.397543 5.147349 4.454964 1.394927 2.789713 0.000000 4.711364 3.663755 6.047149 2.381320 5.970150 4.634273 3.781527 2.397356 4.504404 5.077569 2.789671 1.394671 2.415965 0.000000 4.762774 2.394245 6.013595 1.362135 6.522785 5.141236 4.280930 2.768333 5.283539 5.217849 2.416036 2.415841 1.394932 1.394810 0.000000 4.814055 1.426353 4.972127 4.203589 6.733805 5.645275 4.985470 4.081336 6.562154 4.949308 2.697139 4.958724 2.378270 4.792771 3.674924 0.000000 4.250089 5.669703 4.220893 6.080832 2.687406 2.183470 1.099586 2.134147 2.795686 3.502034 3.328202 2.626886 4.483699 3.990647 4.746323 5.889236 0.000000 3.796953 4.871227 3.114011 6.076340 2.664149 2.176992 1.100031 2.128137 3.497960 2.815283 2.613364 3.327512 3.978898 4.480219 4.738484 4.704854 1.742455 0.000000 2.842240 7.058178 3.748821 7.350445 2.657858 2.189444 3.515737 4.158204 1.097553 2.754040 5.056199 4.393682 6.004707 5.458437 6.178208 7.249523 3.793293 4.339492 0.000000 2.501425 5.715999 4.028650 5.657249 3.389632 2.202555 2.866159 2.890214 1.094972 2.808349 3.837381 2.825827 4.560395 3.749183 4.523476 6.175807 3.210489 3.884363 1.754702 0.000000 3.787175 6.912841 4.526548 6.869907 2.679991 2.189106 2.799138 3.486060 1.096637 3.479521 4.720248 3.429849 5.675009 4.656967 5.648731 7.275972 2.590044 3.776215 1.770395 1.765817 0.000000 3.649277 7.568768 2.939753 8.503256 1.019670 2.057401 3.350986 4.620942 2.556713 2.641624 5.377546 5.358929 6.648163 6.632930 7.192806 7.371392 3.610063 3.628157 2.359803 3.578054 2.913920 0.000000 4.374970 7.426287 3.773676 8.137244 1.019662 2.054967 2.638265 4.074425 2.612579 3.321095 5.070589 4.689099 6.367407 6.067782 6.789479 7.361216 2.434640 2.939034 2.967991 3.636555 2.444135 1.628958 0.000000 3.351841 2.675781 3.249815 4.574669 4.431483 3.395108 2.646262 2.115034 4.484397 3.038350 1.084133 3.374567 2.187326 3.872457 3.419819 2.381476 3.602298 2.363151 5.257066 4.343065 5.116907 5.164004 4.996489 0.000000 4.495595 5.237810 5.552005 4.526153 4.538903 3.463485 2.716741 2.158779 3.095009 4.487301 3.404089 1.086040 3.875706 2.147570 3.395982 6.016398 2.453313 3.673827 4.132101 2.692855 2.841153 5.198360 4.367249 4.268033 0.000000 5.530275 4.552445 7.009074 2.633007 6.726555 5.427899 4.644958 3.378968 5.050820 5.973535 3.876353 2.146261 3.405899 1.086752 2.162667 5.776148 4.683132 5.419801 5.961828 4.234972 5.054569 7.344696 6.724014 4.958833 2.458641 0.000000 0.980885 4.855229 2.375455 6.130151 4.302270 3.290975 4.129623 4.036778 3.665932 1.949363 3.806362 4.827576 4.442284 5.343287 5.173469 4.674275 5.126101 4.449684 3.666966 3.436544 4.752101 4.300652 5.185532 3.626657 5.384092 6.182463 0.000000 6.321101 3.737015 7.825993 0.972583 8.226798 6.827983 6.024175 4.535988 6.683196 6.957393 4.330091 3.772297 3.193531 2.383413 1.914150 5.156761 6.328057 6.572583 7.524806 5.782666 6.931076 8.847112 8.410554 5.319069 4.465270 2.205890 6.691085 0.000000 5.210117 2.094409 4.987231 4.701974 6.529965 5.590219 4.742793 4.014774 6.668300 5.063997 2.709673 5.007121 2.720907 5.013167 4.037218 1.095452 5.566655 4.263564 7.423150 6.422560 7.287571 7.261995 7.089864 2.205001 6.016050 6.027095 5.184956 5.617850 0.000000 5.696219 2.037709 5.834091 4.682921 7.766278 6.698679 6.077555 5.161072 7.602972 5.905471 3.777526 5.972680 3.272978 5.667100 4.431322 1.095045 6.979670 5.762559 8.248275 7.182459 8.344613 8.371549 8.423166 3.458718 7.044393 6.586095 5.425011 5.655504 1.759018 0.000000 3.998707 2.094420 4.126306 4.701796 6.177307 5.112191 4.740041 4.012344 6.040787 4.185870 2.707511 5.005138 2.720160 5.011992 4.036668 1.095484 5.751460 4.497061 6.603055 5.699007 6.866395 6.705128 6.910792 2.204149 6.015020 6.026229 3.726317 5.617497 1.820793 1.758975 0.000000 0.8686446 0.3484608 0.2877749 -10.03134 -9.96102 -9.95841 -9.95576 -9.94453 -9.90258 -9.90179 -9.90117 -9.89476 -9.89403 -9.88341 -1.03609 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85942 0.94997 0.87618 1.21773 1.16805 1.09225 0.44716 0.36007 0.29305 1.13221 0.85947 0.93971 0.88194 1.21088 0.97310 1.28897 0.37287 0.12004 0.44242 1.13249 0.85917 0.97639 0.83691 1.06266 1.11680 1.21513 0.35483 0.23393 0.40660 1.13223 0.85949 0.94744 0.88148 1.09055 1.12180 1.27215 0.31812 0.29803 0.47694 1.15939 0.83092 0.84258 0.81447 0.89895 1.11119 1.05393 0.15006 0.35312 0.30021 1.17438 0.81398 0.74001 0.46758 0.82698 0.86525 0.87132 -0.03312 0.04735 0.03799 1.17423 0.81405 0.72216 0.70316 0.86776 0.94472 0.87910 0.08692 0.29092 0.16338 1.17430 0.81388 0.75166 0.36592 0.89194 0.92608 0.80769 -0.10490 -0.29388 0.12054 1.17423 0.81421 0.72599 0.69489 0.93786 0.88087 0.90487 0.28131 0.15622 0.17552 1.17459 0.81381 0.80965 0.22086 0.74049 0.92674 0.79169 0.16908 0.13349 0.12175 1.17423 0.81392 0.74463 0.55411 0.90509 0.94471 0.82878 0.12577 0.19550 0.28030 1.17430 0.81401 0.74868 0.52916 0.90847 0.93520 0.80763 0.10221 0.17184 0.22720 1.17430 0.81390 0.77214 0.25986 0.90464 0.82302 0.86689 0.06750 -0.08496 0.17717 1.17428 0.81408 0.74437 0.52830 0.92035 0.90835 0.83075 0.14273 0.08848 0.28005 1.17429 0.81394 0.77180 0.27695 0.78765 0.96200 0.84319 0.03118 -0.02909 0.16403 1.17428 0.81429 0.74894 0.67939 0.93568 0.78209 0.94989 0.19116 0.11269 0.17259 0.51557 0.27254 0.51293 0.23447 0.51418 0.26862 0.51313 0.21993 0.51434 0.28332 0.51013 0.23439 0.50984 0.23574 0.51910 0.20371 0.52126 0.23773 0.51885 0.26043 0.47779 0.14179 0.49404 0.15117 0.51662 0.25777 0.51618 0.23062 0.51700 0.26276 -0.5304 2.7843 -1.3051 3.1204 -101.2088 -81.3501 -93.2437 -5.4175 4.6416 1.8342 -9.2746 10.5841 -1.3095 -5.4175 4.6416 1.8342 -23.6666 -0.5610 -10.8868 50.4613 77.5381 -24.5541 4.3105 -12.9724 -8.4561 -32.2414 -3272.1114 -1150.4063 -429.5812 53.0393 54.2048 -6.0228 8.5861 16.0962 39.8791 -673.5729 -628.2568 -254.3426 -5.4057 -13.3478 24.4451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,16,12,14,11,7,8,15,13,10,6,5,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:31OOO1ONCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s3s6;s8;s8;s2s11;s12;s4s13s14;s2;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s1;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.519330 0.000000 2.312749 4.851876 0.000000 7.915844 2.682426 6.680350 0.000000 2.822817 7.143897 3.328156 8.028028 0.000000 2.422994 5.769087 2.520215 6.639214 1.488552 0.000000 3.795561 5.050664 2.914510 5.781195 2.455345 1.563542 0.000000 4.543454 3.778587 3.405750 4.258012 3.861762 2.628868 1.523349 0.000000 2.870926 6.005351 3.615066 6.412886 2.542780 1.553040 2.583015 3.032427 0.000000 1.406331 5.480413 1.249112 6.908130 2.372316 1.544208 2.554124 3.304260 2.545141 0.000000 4.713648 2.489752 3.114196 3.714021 4.738081 3.418698 2.560944 1.421190 3.897857 3.467968 0.000000 5.598666 4.227358 4.764711 3.760623 4.701985 3.559394 2.552539 1.413322 3.456101 4.503220 2.435904 0.000000 5.850822 1.399302 4.330662 2.419366 6.077512 4.698561 3.865298 2.470040 4.881104 4.724003 1.411709 2.830406 0.000000 6.587589 3.692212 5.639431 2.477115 6.048291 4.800321 3.855811 2.457403 4.532009 5.531079 2.813046 1.414842 2.448730 0.000000 6.706014 2.395357 5.474889 1.404724 6.641458 5.276248 4.377688 2.854371 5.150820 5.633478 2.452732 2.453986 1.427782 1.409408 0.000000 6.151339 1.465654 4.276079 4.147967 7.078021 5.806917 5.241948 4.290584 6.296802 5.165559 2.869417 5.112993 2.441748 4.889926 3.731796 0.000000 4.550904 5.876298 3.956091 6.227942 2.553916 2.151437 1.108722 2.147868 2.901961 3.457839 3.428288 2.628884 4.597894 4.030361 4.840284 6.206803 0.000000 3.988025 5.149261 2.634751 6.248407 2.694923 2.165395 1.104751 2.177001 3.506556 2.653544 2.767579 3.369347 4.137532 4.560872 4.878503 5.094033 1.781108 0.000000 2.538531 6.800716 3.977826 7.307046 2.779934 2.194921 3.538595 4.089427 1.103152 2.787986 4.819667 4.539025 5.781808 5.547595 6.103017 6.980760 3.853171 4.338277 0.000000 3.246152 5.194823 3.663765 5.517031 3.499246 2.215706 2.873423 2.748073 1.104298 2.830784 3.372681 3.067463 4.124481 3.874125 4.341345 5.604437 3.374161 3.814268 1.792868 0.000000 3.884370 6.532242 4.533195 6.549293 2.827538 2.182039 2.794234 3.235363 1.105898 3.498734 4.372669 3.269311 5.282202 4.405028 5.295274 6.994106 2.685016 3.823344 1.797741 1.786860 0.000000 2.570322 7.826580 3.751458 8.739508 1.024670 2.121408 3.389446 4.697177 2.760072 2.667605 5.505663 5.494863 6.810256 6.801115 7.380141 7.708324 3.511215 3.660638 2.574437 3.775712 3.116418 0.000000 3.831772 7.573077 4.164543 8.209904 1.024262 2.121747 2.583392 4.018580 2.969092 3.294468 5.097506 4.646460 6.405543 6.049811 6.813367 7.633268 2.230210 2.872661 3.339242 3.953571 2.867034 1.713257 0.000000 4.261847 2.769137 2.308296 4.596335 4.590263 3.381811 2.740262 2.164199 4.157119 3.000275 1.093100 3.418676 2.179535 3.906043 3.448818 2.549631 3.762858 2.594943 4.944489 3.763716 4.811966 5.311678 5.094246 0.000000 5.891954 5.322892 5.354159 4.646642 4.561919 3.666765 2.761238 2.178301 3.429211 4.892459 3.434453 1.096129 3.926443 2.173955 3.440250 6.187990 2.399917 3.673684 4.481630 3.296007 2.901556 5.329243 4.299674 4.328375 0.000000 7.484038 4.564575 6.689334 2.728900 6.812356 5.638425 4.733106 3.449880 5.192516 6.493495 3.911358 2.181803 3.443486 1.098340 2.170607 5.859435 4.720138 5.496453 6.170466 4.557280 4.883088 7.536788 6.711337 5.004341 2.501517 0.000000 0.995387 6.649624 2.378270 8.307897 3.663458 3.292233 4.517210 5.173623 3.808291 1.969991 5.101900 6.316541 6.175418 7.215865 7.165240 6.082914 5.361783 4.544862 3.467549 4.038427 4.851632 3.401909 4.687031 4.483460 6.714714 8.160015 0.000000 8.507424 3.666747 7.415812 0.989959 8.441920 7.090936 6.220075 4.715632 6.727550 7.525731 4.424493 3.934231 3.253389 2.528857 1.975130 5.132186 6.520664 6.782882 7.628291 5.851695 6.716830 9.149382 8.534804 5.389795 4.646662 2.355682 8.974896 0.000000 6.224847 2.134340 4.102406 4.667329 6.854524 5.720860 4.990942 4.212428 6.455664 5.109598 2.861271 5.160332 2.767815 5.113365 4.097337 1.107364 5.921313 4.633169 7.194331 5.916973 7.112069 7.560508 7.353165 2.355872 6.189126 6.118936 6.165420 5.620495 0.000000 7.051126 2.046389 5.228654 4.547795 8.144208 6.873273 6.341658 5.360296 7.312962 6.155406 3.942348 6.097240 3.318499 5.718504 4.441677 1.099806 7.302029 6.176176 7.951736 6.569731 8.027595 8.743557 8.722152 3.642993 7.185669 6.610858 6.889120 5.532228 1.806499 0.000000 5.249412 2.135701 3.545634 4.675186 6.517841 5.246673 4.970916 4.193272 5.697380 4.412485 2.842569 5.150991 2.760706 5.111206 4.096552 1.107303 6.016971 4.872894 6.253681 5.020642 6.515290 7.038375 7.183872 2.326026 6.182572 6.122529 5.107039 5.629452 1.805668 1.807560 0.000000 0.8696900 0.3178576 0.2578745 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7319 LenP2D= 24338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.81D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.425090047322 -782.445871997372 -0.020781950050 -782.681769785577 -0.235897788206 -782.536910549508 0.144859236069 -782.778259986837 -0.241349437329 -782.793627002090 -0.015367015253 -782.795198441577 -0.001571439487 -782.795420361877 -0.000221920300 -782.795431881797 -0.000011519920 -782.795408051416 0.000023830381 -782.795408313731 -0.000000262316 -782.795408606878 -0.000000293147 -782.795408736271 -0.000000129393 -782.795408794995 -0.000000058724 -782.795408798952 -0.000000003958 -782.795408799062 -0.000000000110 -782.795408799083 -0.000000000021 -782.795408799079 0.000000000005 -782.795408799 18 7.802759239850e+02 -4.129682394314e+03 1.417340729788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08659122e-01 1.09543761e+00 -5.13482562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013701869 0.019220523 -0.021405177 0.034842016 -0.005440647 -0.011609403 -0.011867196 -0.036224039 0.011803760 0.029186119 -0.018685403 -0.007159336 -0.007879272 -0.007653381 0.013850278 -0.010008600 0.016959375 -0.009632125 0.008371331 -0.008133249 0.007003032 -0.033279566 0.006257270 0.009621842 0.015076589 0.006199319 -0.013468924 0.000926880 0.016891403 0.016141542 -0.002675746 0.004127179 0.000386461 0.005609493 0.014845694 -0.003877525 -0.015881837 -0.015052786 0.007874024 -0.006724449 0.004978706 0.001292765 -0.005433740 0.014249203 -0.001015550 0.006446157 -0.018591049 0.001074916 -0.006634975 0.005965655 -0.001930885 -0.006327644 -0.005321518 0.000454176 -0.004780102 -0.002451591 -0.002309613 0.005130726 0.001019071 -0.003371844 -0.001552563 0.003805961 0.006011788 -0.008180642 -0.007699082 -0.005137687 0.001810019 0.006334093 0.009691171 0.001203641 -0.005807959 0.001038376 -0.004520721 0.004035163 0.001280153 0.005666254 0.005585800 -0.002799483 0.000852927 -0.011351094 -0.002838862 0.007268476 0.012363151 -0.004758298 -0.006934257 0.000773807 0.006396874 0.006253126 -0.000719174 -0.002126419 -0.009664314 -0.000480402 -0.000480027 0.036224039 0.011014408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.823475665242 -782.823490881802 -0.000015216559 -782.823490622183 0.000000259619 -782.823491024060 -0.000000401877 -782.823491036786 -0.000000012726 -782.823491046582 -0.000000009796 -782.823491046873 -0.000000000292 -782.823491046879 -0.000000000006 -782.823491046926 -0.000000000047 -782.823491047 9 7.791476877976e+02 -4.074943345047e+03 1.390920109709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814650 -18.785334 -18.782116 -18.772398 -13.984516 -10.039315 -9.963459 -9.960669 -9.956280 -9.939200 -9.906807 -9.904509 -9.902932 -9.897624 -9.892527 -9.886651 -1.021191 -0.969742 -0.952629 -0.940581 -0.824043 -0.771176 -0.708884 -0.678210 -0.671168 -0.632807 -0.615360 -0.605350 -0.559702 -0.532325 -0.512929 -0.489250 -0.464490 -0.444652 -0.440420 -0.433429 -0.422685 -0.411619 -0.402402 -0.395031 -0.385827 -0.384662 -0.365011 -0.359518 -0.353775 -0.349596 -0.341818 -0.331444 -0.326095 -0.312791 -0.303104 -0.295272 -0.283581 -0.280302 -0.268410 -0.265580 -0.240003 -0.204339 -0.189593 -0.173248 -0.056314 -0.026496 -0.018766 0.030356 0.032479 0.058200 0.071770 0.089813 0.098399 0.103280 0.111576 0.117881 0.119568 0.127819 0.141039 0.155098 0.158839 0.160211 0.164632 0.174874 0.176484 0.185671 0.193998 0.198699 0.204562 0.212808 0.223352 0.229973 0.238896 0.246155 0.256584 0.263607 0.268254 0.279788 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15.955981 15.954790 15.952908 15.955719 2.506444 2.507800 2.618557 2.860071 1.715600 1.568271 1.629745 1.689081 1.667842 1.540436 1.592554 1.695466 1.585153 1.672494 1.714653 1.454710 1.560744 1.494883 1.585156 1.449191 1.989054 1.438261 1.172504 1.362525 1.430658 1.396099 1.443230 1.690230 1.451480 1.369172 1.343649 1.620046 1.538725 1.369955 1.642755 1.908417 1.805559 2.356179 2.214876 1.440926 2.359268 1.491516 1.754299 1.843956 2.340657 1.537482 1.659269 1.570956 1.603773 1.774168 1.303145 1.407129 1.313063 1.608096 1.649812 1.820916 1.355973 1.436822 1.343286 1.593351 1.468690 1.391127 1.614350 1.667954 1.249733 1.376153 1.520967 1.309611 1.634619 2.092672 1.291775 1.293994 1.959559 1.290701 1.566048 1.468599 1.432002 1.669626 1.788893 1.334096 1.320455 1.868499 1.516197 1.715719 2.014472 1.690000 2.265041 1.645973 1.931359 2.266220 1.749251 2.077879 2.158218 2.048560 2.034161 1.979296 1.832914 1.863041 2.475705 2.287593 2.673746 2.081843 2.100319 1.869761 1.993954 2.088127 2.374132 2.041531 2.319262 2.904935 2.607327 2.156040 2.167284 2.599693 2.185542 2.628825 2.507667 2.420635 2.417195 2.753211 2.494145 2.609908 2.611471 2.655997 2.679027 2.869823 2.828434 3.007627 2.950931 2.913724 2.707531 3.162860 3.010507 2.909382 2.719228 2.778173 2.713024 2.660488 2.568202 2.703420 2.855554 2.772005 2.978878 2.806979 2.687038 2.852871 2.717556 3.000452 2.952323 2.965140 3.318953 2.824572 3.273646 3.066616 4.725488 5.178977 5.160483 5.383713 57.408888 57.404563 57.391227 57.412987 57.408064 57.406753 57.392042 57.394122 57.382090 57.399213 57.385840 80.072161 105.854112 105.845200 105.840520 105.841034 7.791476877976D+02 PT5660.600S 2017-06-21T09:52:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.396171 -0.221593 -0.194907 -0.398222 -0.514839 0.188279 -0.646393 0.546777 -0.745981 0.097837 -0.567047 -0.418703 0.225558 -0.431732 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0.36374 0.37035 0.38511 0.39165 0.39766 0.40844 0.41570 0.42302 0.42958 0.43947 0.45377 0.46226 0.46397 0.47809 0.48434 0.50946 0.51724 0.53294 0.53980 0.55913 0.56866 0.57830 0.59333 0.61266 0.61826 0.64005 0.65897 0.67617 0.69202 0.70412 0.71170 0.72232 0.72910 0.76850 0.78518 0.80120 0.81136 0.82717 0.84497 0.85725 0.87938 0.89499 0.90494 0.91668 0.92174 0.96720 0.97380 0.98693 1.01020 1.03143 1.04104 1.05896 1.06449 1.09142 1.11260 1.12241 1.13944 1.14576 1.15603 1.18160 1.20182 1.20967 1.27655 1.28104 1.36829 1.39000 1.45810 1.47967 1.61510 1.73031 1.75371 1.80817 22.30484 22.40720 22.52602 22.55383 22.58143 22.61412 22.63856 22.67396 22.68447 22.71893 22.80376 31.48640 41.45420 41.52843 41.54730 41.57343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81465 -18.78533 -18.78212 -18.77240 -13.98452 -10.03931 -9.96346 -9.96067 -9.95628 -9.93920 -9.90681 -9.90451 -9.90293 -9.89762 -9.89253 -9.88665 -1.02119 -0.96974 -0.95263 -0.94058 -0.82404 -0.77118 -0.70888 -0.67821 -0.67117 -0.63281 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85937 0.95226 0.89414 1.19517 1.09241 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AuxInfo=1/0/N:9,16,12,14,11,7,8,15,13,10,6,5,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:31OOO1ONCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s3s6;s8;s8;s2s11;s12;s4s13s14;s2;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s1;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000094331 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:9,16,12,14,11,7,8,15,13,10,6,5,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:31OOO1ONCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s3s6;s8;s8;s2s11;s12;s4s13s14;s2;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s1;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22498.inp" -scrdir="/scratch/" chk=000094331-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 000094331 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 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 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| 0.000135 0.000042 0.037164 0.013350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.867610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.0521116540 190 444 190 60 60 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,16,12,14,11,7,8,15,13,10,6,5,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:31OOO1ONCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s3s6;s8;s8;s2s11;s12;s4s13s14;s2;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s1;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.519330 0.000000 2.312748 4.851877 0.000000 7.915844 2.682426 6.680350 0.000000 2.822816 7.143897 3.328155 8.028028 0.000000 2.422994 5.769088 2.520215 6.639214 1.488551 0.000000 3.795560 5.050663 2.914510 5.781194 2.455346 1.563542 0.000000 4.543453 3.778587 3.405749 4.258012 3.861762 2.628868 1.523348 0.000000 2.870926 6.005351 3.615065 6.412886 2.542779 1.553040 2.583015 3.032427 0.000000 1.406331 5.480413 1.249112 6.908129 2.372315 1.544208 2.554123 3.304260 2.545140 0.000000 4.713648 2.489752 3.114196 3.714021 4.738081 3.418699 2.560944 1.421190 3.897856 3.467968 0.000000 5.598666 4.227358 4.764712 3.760623 4.701985 3.559395 2.552539 1.413323 3.456100 4.503220 2.435904 0.000000 5.850822 1.399302 4.330662 2.419365 6.077512 4.698562 3.865297 2.470040 4.881103 4.724003 1.411709 2.830407 0.000000 6.587589 3.692212 5.639431 2.477115 6.048291 4.800320 3.855811 2.457403 4.532008 5.531078 2.813045 1.414842 2.448729 0.000000 6.706014 2.395356 5.474889 1.404724 6.641459 5.276249 4.377688 2.854372 5.150820 5.633478 2.452732 2.453986 1.427782 1.409408 0.000000 6.151339 1.465655 4.276079 4.147967 7.078021 5.806917 5.241947 4.290584 6.296802 5.165558 2.869416 5.112993 2.441748 4.889926 3.731796 0.000000 4.550903 5.876299 3.956090 6.227942 2.553916 2.151437 1.108723 2.147869 2.901961 3.457838 3.428289 2.628884 4.597894 4.030361 4.840284 6.206804 0.000000 3.988024 5.149261 2.634751 6.248407 2.694923 2.165396 1.104751 2.177002 3.506556 2.653543 2.767579 3.369347 4.137533 4.560872 4.878504 5.094033 1.781108 0.000000 2.538531 6.800717 3.977825 7.307046 2.779933 2.194921 3.538595 4.089427 1.103152 2.787986 4.819668 4.539026 5.781808 5.547594 6.103018 6.980760 3.853171 4.338277 0.000000 3.246152 5.194822 3.663764 5.517030 3.499246 2.215706 2.873422 2.748072 1.104298 2.830783 3.372681 3.067463 4.124480 3.874124 4.341345 5.604437 3.374161 3.814268 1.792869 0.000000 3.884371 6.532243 4.533195 6.549293 2.827538 2.182039 2.794234 3.235363 1.105898 3.498734 4.372670 3.269311 5.282203 4.405028 5.295275 6.994106 2.685015 3.823345 1.797742 1.786861 0.000000 2.570323 7.826581 3.751458 8.739507 1.024671 2.121408 3.389447 4.697178 2.760073 2.667605 5.505663 5.494864 6.810256 6.801114 7.380142 7.708324 3.511215 3.660639 2.574437 3.775712 3.116418 0.000000 3.831772 7.573078 4.164543 8.209903 1.024263 2.121747 2.583392 4.018580 2.969092 3.294467 5.097507 4.646460 6.405543 6.049811 6.813367 7.633268 2.230210 2.872661 3.339242 3.953571 2.867034 1.713257 0.000000 4.261846 2.769137 2.308296 4.596334 4.590263 3.381812 2.740261 2.164198 4.157118 3.000274 1.093100 3.418676 2.179535 3.906042 3.448818 2.549630 3.762858 2.594944 4.944489 3.763715 4.811966 5.311679 5.094246 0.000000 5.891954 5.322892 5.354159 4.646642 4.561919 3.666765 2.761238 2.178301 3.429211 4.892458 3.434453 1.096128 3.926443 2.173954 3.440250 6.187990 2.399917 3.673684 4.481630 3.296006 2.901556 5.329244 4.299674 4.328375 0.000000 7.484038 4.564575 6.689334 2.728899 6.812356 5.638425 4.733105 3.449880 5.192515 6.493495 3.911358 2.181803 3.443485 1.098340 2.170607 5.859435 4.720138 5.496453 6.170466 4.557279 4.883088 7.536788 6.711337 5.004340 2.501517 0.000000 0.995387 6.649624 2.378270 8.307897 3.663458 3.292233 4.517210 5.173622 3.808291 1.969992 5.101900 6.316541 6.175418 7.215865 7.165240 6.082913 5.361783 4.544862 3.467550 4.038427 4.851633 3.401910 4.687031 4.483460 6.714714 8.160014 0.000000 8.507424 3.666747 7.415812 0.989959 8.441920 7.090936 6.220075 4.715632 6.727550 7.525731 4.424493 3.934231 3.253389 2.528857 1.975130 5.132186 6.520664 6.782882 7.628291 5.851695 6.716830 9.149382 8.534804 5.389795 4.646661 2.355682 8.974896 0.000000 6.224846 2.134340 4.102406 4.667329 6.854523 5.720860 4.990941 4.212428 6.455664 5.109597 2.861270 5.160332 2.767815 5.113365 4.097337 1.107364 5.921313 4.633169 7.194331 5.916973 7.112070 7.560508 7.353164 2.355872 6.189126 6.118936 6.165419 5.620495 0.000000 7.051125 2.046390 5.228654 4.547796 8.144208 6.873273 6.341658 5.360296 7.312962 6.155406 3.942348 6.097240 3.318499 5.718504 4.441677 1.099806 7.302029 6.176176 7.951736 6.569730 8.027596 8.743557 8.722151 3.642993 7.185669 6.610858 6.889120 5.532229 1.806499 0.000000 5.249412 2.135701 3.545634 4.675186 6.517842 5.246674 4.970916 4.193272 5.697381 4.412485 2.842569 5.150992 2.760707 5.111206 4.096552 1.107302 6.016972 4.872895 6.253682 5.020642 6.515291 7.038376 7.183873 2.326026 6.182572 6.122529 5.107039 5.629452 1.805668 1.807559 0.000000 C11H15NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:9,16,12,14,11,7,8,15,13,10,6,5,4,1,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:31OOO1ONCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s6;s1s3s6;s8;s8;s2s11;s12;s4s13s14;s2;s7;s7;s9;s9;s9;s5;s5;s11;s12;s14;s1;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8696901 0.3178576 0.2578745 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= 8001 NPrTT= 40851 LenC2= 7319 LenP2D= 24338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.81D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.477735242136 -782.479292956460 -0.001557714324 -782.704842936746 -0.225549980286 -782.641950765546 0.062892171200 -782.809062130543 -0.167111364997 -782.822259119940 -0.013196989397 -782.823061265463 -0.000802145522 -782.823356711715 -0.000295446253 -782.823372577401 -0.000015865686 -782.823441405289 -0.000068827888 -782.823441400817 0.000000004473 -782.823441762847 -0.000000362030 -782.823441807673 -0.000000044826 -782.823441849107 -0.000000041434 -782.823441852635 -0.000000003528 -782.823441852685 -0.000000000050 -782.823441852675 0.000000000009 -782.823441852674 0.000000000001 -782.823441853 18 7.791480085738e+02 -4.074944151279e+03 1.390920589199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 2.96D+02 1.02D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 1.16D+02 2.25D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 3.48D-01 6.11D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 2.13D-04 1.08D-03. 62 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 1.64D-08 1.30D-05. 7 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 1.74D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 9.71D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.842 5.143 154.655 10.248 -0.974 93.831 303.972 25.697 290.723 29.814 -7.134 162.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743.100S 2017-06-21T10:00:17.000+02:00 -18.81465 -18.78532 -18.78212 -18.77240 -13.98451 -10.03931 -9.96346 -9.96066 -9.95626 -9.93920 -9.90680 -9.90450 -9.90293 -9.89761 -9.89251 -9.88665 -1.02119 -0.96973 -0.95262 -0.94058 -0.82404 -0.77117 -0.70888 -0.67821 -0.67116 -0.63281 -0.61536 -0.60535 -0.55969 -0.53232 -0.51293 -0.48924 -0.46449 -0.44465 -0.44042 -0.43343 -0.42268 -0.41162 -0.40240 -0.39503 -0.38582 -0.38466 -0.36501 -0.35952 -0.35377 -0.34959 -0.34182 -0.33144 -0.32609 -0.31279 -0.30310 -0.29526 -0.28357 -0.28030 -0.26841 -0.26557 -0.24001 -0.20433 -0.18959 -0.17324 -0.05631 -0.02649 -0.01876 0.03036 0.03249 0.05820 0.07177 0.08982 0.09841 0.10329 0.11158 0.11789 0.11957 0.12782 0.14104 0.15511 0.15885 0.16021 0.16464 0.17488 0.17648 0.18567 0.19401 0.19870 0.20457 0.21281 0.22336 0.22999 0.23890 0.24617 0.25660 0.26363 0.26827 0.27978 0.29445 0.30148 0.30779 0.31656 0.32530 0.33134 0.34702 0.35914 0.36376 0.37038 0.38516 0.39166 0.39767 0.40846 0.41572 0.42304 0.42959 0.43949 0.45382 0.46230 0.46397 0.47812 0.48434 0.50949 0.51726 0.53298 0.53984 0.55913 0.56866 0.57831 0.59336 0.61267 0.61827 0.64007 0.65897 0.67617 0.69205 0.70412 0.71172 0.72231 0.72911 0.76851 0.78519 0.80120 0.81137 0.82717 0.84498 0.85727 0.87938 0.89500 0.90495 0.91669 0.92176 0.96721 0.97381 0.98693 1.01020 1.03144 1.04104 1.05899 1.06450 1.09142 1.11261 1.12243 1.13943 1.14577 1.15604 1.18161 1.20183 1.20969 1.27657 1.28104 1.36830 1.39002 1.45813 1.47969 1.61508 1.73033 1.75372 1.80819 22.30485 22.40720 22.52602 22.55384 22.58144 22.61413 22.63857 22.67397 22.68448 22.71894 22.80378 31.48640 41.45420 41.52845 41.54730 41.57343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.432798 -0.243507 -0.244656 -0.407341 -0.605622 0.203793 -0.640446 0.538445 -0.720873 0.207287 -0.526349 -0.448317 0.212955 -0.368473 0.147645 -0.539163 0.192271 0.255150 0.237897 0.240551 0.208249 0.290236 0.277113 0.303132 0.227631 0.214698 0.376958 0.350865 0.223467 0.242367 0.226838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C C C C C C C C -0.055840 -0.243507 -0.244656 -0.056476 -0.038274 0.203793 -0.193026 0.538445 -0.034176 0.207287 -0.223217 -0.220686 0.212955 -0.153776 0.147645 0.153510 0.00000 -9.61110448e-01 -7.99318162e-01 3.93211861e-01 1.72841658e+02 5.14299061e+00 1.54654658e+02 1.02479225e+01 -9.73604665e-01 9.38307635e+01 -8.2206 -5.8626 -3.0110 -0.0001 0.0007 0.0008 26.1978 45.3310 65.8543 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1757 45.3264 65.8425 83.6857 104.5015 155.3186 162.9088 197.8004 225.3490 227.3129 236.2053 268.8750 278.3667 289.5460 312.0438 333.3317 342.2516 353.5997 362.1446 368.4852 453.8304 485.9520 513.8760 523.8594 535.7806 559.3866 574.5053 609.6877 633.5356 696.3587 717.8062 727.6092 740.1541 776.1278 794.2784 845.6855 894.0815 907.8463 913.3386 920.8357 962.6247 1000.5151 1023.7993 1058.1769 1081.2619 1094.9533 1111.7968 1148.5048 1154.9429 1164.3326 1179.1867 1233.2959 1241.5451 1262.4541 1274.0733 1303.0930 1314.0225 1339.2881 1378.2990 1405.7963 1413.9492 1445.0452 1456.3328 1460.4896 1466.6233 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0.6117 0.6470 0.3486 0.3161 0.8987 1.0826 1.6029 1.3409 1.4548 1.2060 0.6425 0.9997 0.7030 0.6587 0.9456 1.7126 1.0545 2.5003 1.4450 1.0359 1.5530 1.6219 0.9197 1.1245 1.5205 1.2270 1.2817 1.3981 1.8549 1.9761 3.1506 1.3604 2.2104 1.7752 1.3556 7.3301 2.6617 1.6783 1.3385 1.3547 1.3292 1.3663 1.3753 4.0307 8.9255 4.1684 2.3184 13.0884 5.3379 5.4868 5.5141 6.0465 6.0460 6.1465 6.2230 6.1852 6.3330 6.3539 6.4596 7.3542 7.7463 8.0135 8.3679 1.2546 0.4826 0.9399 4.3411 9.6445 0.5370 2.6774 0.3742 0.6760 21.6284 44.6797 0.1248 1.2117 12.5889 5.6144 1.0591 60.0928 53.9168 29.3039 3.7545 2.9060 5.1615 48.2751 6.7547 13.5600 15.3386 41.3392 285.7300 29.2771 1.0998 6.5566 27.6317 20.9774 32.8646 27.9943 5.0972 30.7980 8.8240 1.7495 1.2726 17.2161 37.3660 230.5422 47.5931 150.7519 113.0138 0.2869 2.4329 32.4376 12.7713 92.6788 19.6426 30.2619 62.6037 109.9433 28.1497 7.7673 10.3916 13.4133 9.2440 21.0125 13.1823 6.1313 9.4174 12.9190 51.0654 21.3709 127.4838 47.2956 6.8294 35.4689 210.1967 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