Gaussian 09 GINC-KIMIK2026 CBGUSER 000278362 EM64L-G09RevD.01 25-Mar-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 178.12319999999994 0 1 AuxInfo=1/0/N:12,8,14,9,10,5,13,11,6,7,4,3,2,1/CRV:5.3,8.2,9.3,10.3,12.1,13.1/rA:31OO1N1CCC3C3CCC3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s10;s1;s13;s5;s5;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9595.inp" -scrdir="/scratch/" chk=000278362.chk nprocshared=4 mem=7GB #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 000278362 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 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 1 1 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 1.0078250 1.0078250 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 7 13 7 11 5 6 7 11 8 15 16 9 10 17 18 19 20 21 22 12 23 24 25 26 14 27 28 29 30 31 1.3743 1.4664 1.2045 1.1542 1.5541 1.5344 1.544 1.4711 1.5227 1.1088 1.1114 1.4914 1.3425 1.0976 1.0973 1.098 1.1015 1.1012 1.0994 1.4884 1.0972 1.1006 1.1004 1.0994 1.5133 1.1048 1.1052 1.0969 1.0973 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 7 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 1 1 2 5 5 5 17 17 18 6 6 6 20 20 21 6 6 12 10 10 10 24 24 25 1 1 1 14 14 27 13 13 13 29 29 30 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 7 11 7 11 11 8 15 16 15 16 16 9 10 10 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 24 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 117.6629 109.5797 111.1958 108.6684 108.6913 111.5848 107.1134 113.2434 108.6267 108.4538 110.3346 109.638 106.2901 116.1773 119.737 124.0797 122.3488 109.6194 128.0173 112.4418 110.8323 111.6916 106.9548 107.5506 107.0886 111.4329 112.0525 112.0631 106.6766 107.4408 106.8568 125.2974 120.758 113.9433 113.1069 110.7382 111.0714 107.0721 107.2513 107.3252 109.7994 108.513 100.6016 112.7201 113.3976 111.0425 111.4344 111.7471 111.2046 107.7175 107.2342 107.2729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 11 11 4 4 17 17 -1 -2 178.8478 estimate D2E/DX2|estimate D2E/DX2 180.8539 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 13 13 7 7 7 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 6 6 11 11 4 4 4 15 15 15 16 16 16 4 4 4 10 10 10 4 4 9 9 6 6 6 23 23 23 1 1 1 27 27 27 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 4 14 27 28 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 12 23 12 23 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 -1.6012 179.6806 -77.7539 45.8499 162.4593 179.3585 56.4112 -58.7095 -60.4595 176.5932 61.4725 57.1966 -65.7507 179.1286 -110.181 68.9654 128.1209 -52.7328 10.2216 -170.6321 -39.3197 142.0548 81.3867 -97.2387 -157.915 23.4595 -60.5989 179.7484 60.426 61.399 -58.2536 -177.576 178.1336 58.4809 -60.8415 -66.3524 174.1988 54.081 114.5426 -4.9062 -125.024 -179.2115 1.2442 -0.1365 -179.6808 5.4056 -114.7831 126.0649 -175.0229 64.7884 -54.3636 -172.2645 -51.6945 68.1503 66.6308 -172.7992 -52.9544 -60.621 59.949 179.7938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 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= 7021 NPrTT= 35325 LenC2= 6650 LenP2D= 22345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.46D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00163 0.00439 0.00471 0.00526 0.00648 0.00711 0.00828 0.01639 0.01943 0.02109 0.02869 0.03743 0.04750 0.04866 0.05082 0.05405 0.05488 0.05667 0.05707 0.05827 0.05986 0.06998 0.07039 0.07157 0.07357 0.07459 0.07745 0.08508 0.08528 0.10267 0.11645 0.12137 0.13782 0.15346 0.15849 0.15894 0.15998 0.16002 0.16012 0.16020 0.16040 0.16065 0.16082 0.16108 0.16258 0.16408 0.17715 0.20864 0.21461 0.22259 0.23017 0.24758 0.26105 0.26736 0.27023 0.28823 0.30208 0.30717 0.31147 0.32351 0.32781 0.32808 0.33093 0.33146 0.33503 0.33532 0.33579 0.33632 0.33658 0.33733 0.33769 0.33865 0.33947 0.33987 0.34013 0.34102 0.34203 0.34518 0.36077 0.36343 0.39002 0.41773 0.50831 0.60509 0.93075 1.28727 RFO step: Lambda=-7.86975959D-08. 1 2 3 0.00167909 0.00000210 0.00000000 0.00000142 0.00000005 0.00000005 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 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 A52 A53 A54 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 2.62297 2.83526 2.36289 2.25272 2.95744 2.96823 2.94640 2.80609 2.91420 2.08973 2.08327 2.86914 2.57452 2.08675 2.08759 2.08830 2.08946 2.08113 2.09133 2.85672 2.07355 2.08179 2.09321 2.09319 2.89183 2.08626 2.08147 2.08964 2.08585 2.08373 2.03024 2.00125 1.95316 1.88762 1.83676 1.89268 1.88885 1.98920 1.87616 1.88431 1.92220 1.90313 1.88591 2.00444 2.09808 2.18043 2.16217 1.93512 2.18374 1.95090 1.91817 1.94270 1.88183 1.88989 1.87782 1.93853 1.95415 1.93707 1.88744 1.85928 1.88368 2.21957 2.07140 1.99219 1.97781 1.93001 1.92562 1.88637 1.87966 1.85975 1.93275 1.89048 1.80210 1.94525 1.96045 1.92672 1.91129 1.93792 1.93496 1.88710 1.88670 1.90453 3.11910 3.19044 0.00316 -3.07106 -1.49124 0.64682 2.69006 3.07599 0.94051 -1.09012 -1.11696 3.03074 1.00011 0.96198 -1.17350 3.07906 -2.83038 0.33343 1.29891 -1.82047 -0.71915 2.44466 -0.61514 2.59483 1.56912 -1.50410 -2.69337 0.51660 -1.05001 -3.13881 1.06582 1.05999 -1.02881 -3.10736 3.12658 1.03778 -1.04077 -0.75554 -2.86755 1.30944 2.36264 0.25063 -1.85556 3.13128 -0.01701 0.01427 -3.13402 -0.01528 -2.13632 2.09387 3.13275 1.01171 -1.04128 -3.06249 -0.97983 1.14036 1.11487 -3.08566 -0.96546 -1.05772 1.02494 -3.13806 -0.00002 -0.00002 0.00001 -0.00006 -0.00001 0.00010 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00007 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00003 -0.00004 -0.00010 0.00022 0.00006 -0.00001 0.00007 -0.00001 0.00000 0.00001 0.00009 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00011 0.00033 -0.00006 -0.00019 0.00019 -0.00017 0.00006 -0.00004 0.00002 0.00001 -0.00009 0.00005 0.00016 -0.00011 -0.00005 -0.00006 0.00033 -0.00025 0.00002 -0.00005 -0.00013 0.00003 0.00010 0.00004 -0.00001 -0.00001 -0.00020 0.00013 0.00006 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00013 0.00005 0.00002 -0.00008 -0.00009 -0.00002 -0.00008 -0.00002 0.00001 -0.00006 0.00010 0.00005 -0.00015 0.00007 0.00041 0.00017 0.00030 0.00031 0.00032 -0.00038 -0.00040 -0.00045 -0.00046 -0.00048 -0.00053 -0.00051 -0.00053 -0.00058 0.00097 0.00110 0.00076 0.00089 0.00096 0.00109 0.00223 0.00197 0.00217 0.00191 0.00221 0.00196 -0.00041 -0.00043 -0.00037 -0.00042 -0.00043 -0.00037 -0.00040 -0.00042 -0.00036 -0.00112 -0.00128 -0.00118 -0.00127 -0.00142 -0.00132 -0.00030 -0.00017 -0.00016 -0.00003 0.00017 0.00022 0.00025 0.00004 0.00010 0.00012 0.00039 0.00026 0.00031 0.00030 0.00016 0.00021 0.00045 0.00031 0.00036 -0.00009 -0.00004 0.00001 -0.00001 -0.00001 0.00014 -0.00015 -0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00005 0.00015 0.00006 -0.00017 -0.00003 -0.00008 0.00009 0.00001 0.00009 -0.00006 -0.00006 -0.00008 -0.00003 0.00005 -0.00002 0.00014 -0.00003 -0.00011 -0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00006 -0.00001 -0.00001 0.00004 -0.00005 -0.00001 0.00005 -0.00005 0.00003 -0.00006 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00003 0.00009 0.00002 0.00007 0.00007 0.00006 0.00020 0.00021 0.00025 0.00012 0.00013 0.00018 0.00015 0.00016 0.00020 -0.00016 -0.00043 -0.00025 -0.00053 -0.00006 -0.00034 -0.00006 -0.00015 -0.00002 -0.00011 -0.00018 -0.00026 -0.00029 -0.00029 -0.00030 -0.00026 -0.00026 -0.00027 -0.00043 -0.00043 -0.00044 0.00049 0.00048 0.00050 0.00078 0.00077 0.00080 0.00025 0.00020 -0.00006 -0.00011 0.00088 0.00094 0.00093 0.00093 0.00099 0.00097 0.00020 0.00023 0.00017 0.00022 0.00025 0.00019 0.00018 0.00021 0.00015 -0.00004 -0.00013 0.00003 -0.00005 -0.00010 0.00035 -0.00009 -0.00002 0.00011 -0.00002 0.00001 -0.00003 0.00008 -0.00001 0.00000 -0.00003 -0.00006 -0.00001 0.00003 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00006 0.00048 0.00000 -0.00037 0.00017 -0.00025 0.00015 -0.00003 0.00011 -0.00005 -0.00015 -0.00003 0.00013 -0.00005 -0.00007 0.00008 0.00030 -0.00036 0.00001 0.00000 -0.00016 0.00001 0.00011 0.00004 -0.00004 0.00005 -0.00021 0.00012 0.00010 -0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00008 0.00007 -0.00007 0.00003 0.00000 0.00013 0.00003 -0.00001 -0.00008 -0.00006 0.00000 -0.00001 -0.00003 0.00002 -0.00006 0.00009 0.00000 -0.00018 0.00010 0.00050 0.00018 0.00037 0.00038 0.00038 -0.00018 -0.00019 -0.00020 -0.00034 -0.00035 -0.00035 -0.00036 -0.00037 -0.00038 0.00082 0.00067 0.00051 0.00036 0.00090 0.00076 0.00216 0.00182 0.00214 0.00180 0.00204 0.00169 -0.00070 -0.00072 -0.00067 -0.00067 -0.00069 -0.00064 -0.00083 -0.00085 -0.00080 -0.00064 -0.00080 -0.00068 -0.00048 -0.00065 -0.00052 -0.00005 0.00003 -0.00022 -0.00013 0.00105 0.00116 0.00117 0.00097 0.00108 0.00109 0.00059 0.00049 0.00048 0.00052 0.00041 0.00040 0.00063 0.00052 0.00051 2.62293 2.83514 2.36292 2.25267 2.95734 2.96859 2.94631 2.80606 2.91431 2.08971 2.08328 2.86911 2.57460 2.08674 2.08759 2.08827 2.08940 2.08113 2.09136 2.85675 2.07351 2.08179 2.09322 2.09318 2.89188 2.08626 2.08147 2.08964 2.08586 2.08370 2.03029 2.00119 1.95364 1.88762 1.83639 1.89285 1.88859 1.98935 1.87613 1.88442 1.92215 1.90298 1.88587 2.00457 2.09803 2.18036 2.16225 1.93542 2.18338 1.95091 1.91817 1.94253 1.88184 1.89000 1.87786 1.93849 1.95420 1.93686 1.88756 1.85938 1.88367 2.21957 2.07145 1.99216 1.97786 1.92993 1.92569 1.88630 1.87969 1.85975 1.93288 1.89051 1.80209 1.94518 1.96039 1.92671 1.91128 1.93789 1.93498 1.88703 1.88678 1.90453 3.11892 3.19053 0.00366 -3.07088 -1.49087 0.64719 2.69043 3.07581 0.94032 -1.09032 -1.11730 3.03039 0.99976 0.96162 -1.17387 3.07868 -2.82956 0.33410 1.29942 -1.82011 -0.71825 2.44541 -0.61298 2.59665 1.57126 -1.50230 -2.69133 0.51830 -1.05071 -3.13953 1.06515 1.05932 -1.02950 -3.10801 3.12575 1.03693 -1.04157 -0.75618 -2.86835 1.30877 2.36215 0.24998 -1.85608 3.13123 -0.01698 0.01405 -3.13415 -0.01423 -2.13515 2.09505 3.13372 1.01280 -1.04019 -3.06190 -0.97934 1.14084 1.11538 -3.08525 -0.96506 -1.05710 1.02546 -3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.007811 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 7 13 7 11 5 6 7 11 8 15 16 9 10 17 18 19 20 21 22 12 23 24 25 26 14 27 28 29 30 31 1.388 1.5004 1.2504 1.1921 1.565 1.5707 1.5592 1.4849 1.5421 1.1058 1.1024 1.5183 1.3624 1.1043 1.1047 1.1051 1.1057 1.1013 1.1067 1.5117 1.0973 1.1016 1.1077 1.1077 1.5303 1.104 1.1015 1.1058 1.1038 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A52 7 5 5 5 6 6 7 4 4 4 8 8 15 4 4 9 1 1 2 5 5 5 17 17 18 6 6 6 20 20 21 6 6 12 10 10 10 24 24 25 1 1 1 14 14 27 13 13 13 29 29 30 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 7 11 7 11 11 8 15 16 15 16 16 9 10 10 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 24 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 116.3242 114.663 111.9078 108.1528 105.2385 108.4425 108.2228 113.9729 107.4959 107.9632 110.1338 109.0413 108.0544 114.8458 120.2113 124.9294 123.883 110.8745 125.1191 111.7784 109.9028 111.3084 107.8207 108.2827 107.591 111.0696 111.9645 110.9859 108.1421 106.5289 107.9272 127.1721 118.6826 114.1443 113.3203 110.5816 110.3299 108.0809 107.6965 106.556 110.7385 108.3167 103.2526 111.4548 112.3255 110.3929 109.5091 111.0346 110.8653 108.1227 108.0997 109.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 11 4 17 -1 178.7113 -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 13 13 7 7 7 6 6 6 7 7 7 11 11 11 5 5 7 7 11 11 5 5 6 6 11 11 4 4 4 15 15 15 16 16 16 4 4 4 10 10 10 4 4 9 9 6 6 6 23 23 23 1 1 1 27 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 7 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 4 14 27 28 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 12 23 12 23 24 25 26 24 25 26 29 30 31 29 30 31 29 30 0.1811 -175.9588 -85.4419 37.06 154.1288 176.2412 53.8873 -62.4594 -63.9974 173.6487 57.302 55.1175 -67.2364 176.4169 -162.1688 19.1039 74.4222 -104.3051 -41.2043 140.0684 -35.2452 148.6727 89.9037 -86.1784 -154.3187 29.5992 -60.1611 -179.8405 61.0669 60.7331 -58.9463 -178.0389 179.1401 59.4606 -59.6319 -43.2893 -164.2986 75.0257 135.3691 14.3599 -106.3159 179.409 -0.9747 0.8176 -179.566 -0.8756 -122.4019 119.9701 179.4933 57.967 -59.661 -175.4679 -56.1401 65.3379 63.8771 -176.7951 -55.3171 -60.6031 58.7246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:12,8,14,9,10,5,13,11,6,7,4,3,2,1/CRV:5.3,8.2,9.3,10.3,12.1,13.1/rA:31OO1N1CCC3C3CCC3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s10;s1;s13;s5;s5;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260724 0.000000 4.662793 3.505301 0.000000 2.386943 2.474965 2.625128 0.000000 2.732098 3.643938 3.440153 1.554140 0.000000 3.075777 3.327947 3.498408 1.534359 2.523461 0.000000 1.374290 1.204483 3.422698 1.543986 2.556247 2.501311 0.000000 3.212150 3.912679 3.636771 2.569413 1.522725 3.900949 3.066886 0.000000 4.499478 4.238405 3.366436 2.568605 3.556535 1.491444 3.683485 4.852687 0.000000 2.961966 3.845936 4.795791 2.489966 3.111565 1.342473 2.948980 4.528545 2.504099 0.000000 3.601494 2.796573 1.154248 1.471082 2.458263 2.485772 2.425842 2.946645 2.744256 3.727205 0.000000 4.311957 5.127122 5.972191 3.907701 4.483042 2.515298 4.360727 5.951154 3.038298 1.488407 4.996243 0.000000 1.466402 2.714379 5.785818 3.768644 4.138592 4.396017 2.431101 4.333953 5.779937 4.110598 4.822861 5.270040 0.000000 2.438019 3.148425 5.999931 4.426109 4.589985 5.417820 3.102055 4.258852 6.745242 5.373719 5.201668 6.650340 1.513344 0.000000 3.771794 4.545800 3.546496 2.178461 1.108832 2.716928 3.504283 2.172942 3.374467 3.403934 2.739351 4.570080 5.205975 5.697752 0.000000 2.424727 3.985832 4.471939 2.178117 1.111442 2.734102 2.793994 2.166000 3.996491 2.804968 3.411976 4.099181 3.761905 4.388521 1.776567 0.000000 3.963502 4.084845 3.007024 2.859054 2.190746 4.259318 3.469883 1.097569 4.938089 5.132911 2.651611 6.546191 5.055052 4.859575 2.552530 3.099670 0.000000 3.959185 4.956875 4.577432 3.521647 2.170524 4.691656 4.060068 1.097289 5.634704 5.181234 3.949119 6.524635 5.000023 4.844161 2.508545 2.500621 1.763837 0.000000 2.709190 3.449194 4.052352 2.846580 2.181761 4.253079 2.745055 1.097954 5.364457 4.739036 3.333863 6.207074 3.552025 3.240407 3.097640 2.528923 1.771140 1.765670 0.000000 4.784143 3.981543 3.068314 2.902418 4.172027 2.153708 3.744768 5.284469 1.101541 3.199576 2.689393 3.735934 5.930781 6.827107 4.136849 4.723983 5.221589 6.184312 5.681909 0.000000 5.183240 5.098391 4.440972 3.521368 4.385111 2.161125 4.533346 5.781848 1.101239 2.660290 3.843716 2.602240 6.406233 7.513009 4.118561 4.635579 5.950633 6.486961 6.299934 1.767016 0.000000 5.032925 4.812999 3.101102 2.819785 3.464984 2.159843 4.197044 4.657622 1.099403 3.260790 2.682126 3.846365 6.407270 7.224963 2.986677 4.077312 4.601027 5.339382 5.356263 1.774267 1.767365 0.000000 2.254872 3.716009 5.251980 2.693074 3.037145 2.124278 2.734202 4.286455 3.499720 1.097171 4.114399 2.178214 3.283387 4.590655 3.580997 2.426515 5.063467 4.865562 4.309270 4.127062 3.753748 4.177243 0.000000 5.104774 5.592510 5.892395 4.224204 4.892186 2.699147 4.905479 6.392941 2.631000 2.170790 5.055827 1.100565 6.151200 7.479687 4.784361 4.707072 6.846673 6.991837 6.772371 3.313912 1.854696 3.388656 3.106234 0.000000 4.520712 5.214240 6.550516 4.504089 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166 167 168 169 170 171 172 173 174 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85933 0.94358 0.89746 1.04970 1.19378 1.20350 0.23291 0.38663 0.38039 1.13245 0.85919 0.97530 0.82940 1.23490 1.09031 1.08817 0.35237 0.35503 0.24670 1.16035 0.82964 0.94544 0.73931 0.85276 1.01474 0.88106 0.19871 0.16654 0.19243 1.17428 0.81374 0.72900 0.61213 0.87137 0.86243 0.90141 -0.01737 -0.01745 -0.03688 1.17431 0.81416 0.72657 0.64340 0.92437 0.91726 0.81353 0.16941 0.13230 0.08813 1.17439 0.81385 0.75288 0.35622 0.85322 0.89452 0.83173 -0.06400 -0.05410 0.07215 1.17454 0.81384 0.80006 0.25891 0.89397 0.76301 0.81771 0.04852 0.14369 0.10179 1.17419 0.81431 0.72260 0.70451 0.91203 0.89537 0.92481 0.19328 0.16756 0.21796 1.17415 0.81426 0.72126 0.74363 0.89279 0.94107 0.91727 0.17875 0.23302 0.21309 1.17436 0.81406 0.74790 0.51361 0.89282 0.91169 0.81262 0.17957 0.00993 0.23753 1.17456 0.81353 0.77607 0.34929 0.81308 0.91172 0.82732 0.21830 0.17617 0.20671 1.17417 0.81430 0.72380 0.71652 0.91861 0.90103 0.92390 0.19869 0.17780 0.20814 1.17442 0.81419 0.75308 0.59342 0.68053 0.92340 0.98267 0.03554 0.12552 0.17628 1.17419 0.81438 0.72745 0.67385 0.90923 0.89265 0.93542 0.18406 0.15794 0.21447 0.51162 0.26727 0.50860 0.24920 0.51211 0.23953 0.51300 0.26422 0.51447 0.25632 0.50778 0.23717 0.51288 0.26468 0.51050 0.24794 0.51403 0.22628 0.51401 0.26844 0.50913 0.25995 0.51059 0.26238 0.51086 0.25619 0.51541 0.26621 0.50990 0.26355 0.51093 0.26315 0.50812 0.22982 1.3245 -4.2403 -3.3030 5.5358 -75.4776 -89.4560 -88.7822 2.1235 -2.7508 -7.4519 9.0944 -4.8841 -4.2103 2.1235 -2.7508 -7.4519 -10.2263 1.0066 -9.7833 -0.5605 -4.6987 -6.8117 -19.3234 6.0162 -15.3780 6.9356 -1789.8997 -1409.8683 -645.9832 -96.1592 136.1271 -34.2179 14.2821 154.1063 35.9452 -555.6823 -445.6466 -351.6211 0.3787 71.4053 -21.9975 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 0 178.12319999999994 AuxInfo=1/0/N:12,8,14,9,10,5,13,11,6,7,4,3,2,1/CRV:5.3,8.2,9.3,10.3,12.1,13.1/rA:31OO1N1CCC3C3CCC3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s10;s1;s13;s5;s5;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329206 0.000000 4.754631 3.606595 0.000000 2.428962 2.497511 2.676056 0.000000 2.769794 3.726238 3.474776 1.565010 0.000000 3.171147 3.221715 3.502888 1.570722 2.639685 0.000000 1.388015 1.250388 3.518554 1.559168 2.588657 2.487079 0.000000 3.285283 4.092587 3.656886 2.605493 1.542127 4.017807 3.159463 0.000000 4.126394 3.319667 3.535904 2.603158 3.980099 1.518285 3.147143 5.182336 0.000000 3.605156 4.328726 4.682142 2.544958 2.951013 1.362377 3.410619 4.483687 2.555375 0.000000 3.648181 2.837251 1.192086 1.484918 2.470279 2.479489 2.466577 2.957568 2.852391 3.653084 0.000000 4.874613 5.508313 5.888501 3.995576 4.435670 2.574900 4.738140 5.975667 3.145394 1.511710 4.965976 0.000000 1.500357 2.767490 5.905818 3.826962 4.239837 4.443493 2.454514 4.515556 5.137780 4.860117 4.890842 5.944021 0.000000 2.493771 3.328875 6.234284 4.582839 4.795065 5.552614 3.221265 4.559994 6.242090 6.094044 5.379021 7.308760 1.530291 0.000000 3.799969 4.596190 3.562839 2.170882 1.105837 2.809380 3.519096 2.185185 4.120208 2.907938 2.742577 4.251607 5.290170 5.899868 0.000000 2.424152 4.025711 4.499707 2.174571 1.102417 2.882505 2.781588 2.168587 4.350482 2.790250 3.413206 4.189185 3.826668 4.525935 1.787132 0.000000 4.042155 4.274889 3.001604 2.886761 2.204806 4.334187 3.571193 1.104262 5.279930 5.002913 2.648911 6.479304 5.240373 5.186140 2.555181 3.101206 0.000000 4.026411 5.142399 4.598745 3.552166 2.181381 4.815872 4.147352 1.104705 6.092351 5.038191 3.964328 6.465640 5.195036 5.164908 2.515744 2.500701 1.785058 0.000000 2.786638 3.662383 4.081058 2.886960 2.199525 4.369947 2.850161 1.105080 5.452221 4.917315 3.345161 6.417518 3.758943 3.559888 3.110804 2.523212 1.790594 1.783106 0.000000 3.881054 2.552927 3.515350 2.754954 4.293019 2.175957 2.774774 5.283742 1.105697 3.349620 2.888879 4.043711 4.661596 5.676120 4.665246 4.672845 5.347831 6.289334 5.349407 0.000000 4.762207 4.130594 4.604667 3.547774 4.814257 2.183767 3.977267 6.125462 1.101288 2.725050 3.942543 2.751168 5.648654 6.897287 4.891410 5.016224 6.304757 6.978939 6.389221 1.787098 0.000000 4.931492 3.918597 3.060476 2.994459 4.282621 2.175653 3.813721 5.377350 1.106683 3.197658 2.720784 3.744518 6.024443 6.994532 4.223272 4.863560 5.264645 6.278450 5.783914 1.773011 1.785464 0.000000 3.446538 4.684124 5.035394 2.708387 2.507290 2.120157 3.573859 4.002694 3.532851 1.097276 3.958659 2.201425 4.756843 5.893749 2.451906 2.060567 4.686946 4.360355 4.475288 4.225198 3.808954 4.121393 0.000000 5.338790 5.541947 5.904655 4.331628 5.077286 2.772012 4.992246 6.590696 2.759938 2.194858 5.096284 1.101636 6.317334 7.704612 4.922957 4.978252 6.976872 7.200133 6.996433 3.654301 2.045015 3.307543 3.129804 0.000000 4.947558 5.868521 6.757776 4.603757 4.950253 3.298770 5.082520 6.457253 3.918729 2.165532 5.750607 1.107680 5.827477 7.264809 4.905898 4.471887 7.096574 6.887869 6.781176 4.654826 3.439678 4.675035 2.549238 1.788295 0.000000 5.698298 6.402437 6.285347 4.598134 4.790180 3.283389 5.561807 6.315962 3.900793 2.162339 5.451848 1.107668 6.862892 8.169971 4.359811 4.585547 6.779449 6.674341 6.904847 4.903721 3.555231 4.262253 2.555683 1.783923 1.775705 0.000000 2.123910 2.454176 5.942881 4.054844 4.817864 4.450230 2.575010 5.224809 4.823451 5.003013 4.990878 5.949943 1.103999 2.190088 5.819303 4.525601 5.819258 6.025126 4.526029 4.183486 5.243592 5.746727 5.133794 6.135635 5.846238 6.957632 0.000000 2.054748 3.758183 6.761001 4.441982 4.648581 4.853923 3.272104 5.042868 5.670772 4.975355 5.675469 5.908356 1.101464 2.198998 5.636820 3.990604 5.904129 5.558724 4.355481 5.329541 6.038131 6.630371 4.747270 6.382172 5.599088 6.802466 1.810937 0.000000 3.446757 4.137738 7.243309 5.622895 5.879238 6.487731 4.195678 5.648363 7.084870 6.990592 6.414069 8.109715 2.166745 1.105788 6.981397 5.546663 6.267938 6.205997 4.628811 6.447221 7.658449 7.885691 6.813385 8.469331 7.965905 9.015117 2.550418 2.540675 0.000000 2.731287 4.010373 6.433647 4.736071 4.581526 5.830079 3.624624 4.136837 6.727213 6.244492 5.570234 7.524412 2.184649 1.103786 5.662648 4.241343 4.859379 4.538443 3.105632 6.297601 7.427849 7.431396 5.857813 8.053149 7.479758 8.284534 3.108242 2.551101 1.788973 0.000000 2.801349 2.858269 5.616714 4.409535 4.789410 5.519155 3.042411 4.405704 6.049035 6.279726 4.915592 7.562878 2.181662 1.102660 5.879482 4.773865 4.811485 5.143479 3.394425 5.381224 6.808674 6.680203 6.189053 7.864380 7.664870 8.420884 2.515288 3.111548 1.787802 1.797660 0.000000 0.7798026 0.5071769 0.4331904 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= 171 171 171 171 171 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= 7021 NPrTT= 35325 LenC2= 6616 LenP2D= 22138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.47D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.325985914466 -633.310424292376 0.015561622090 -633.529878783581 -0.219454491205 -633.617480363085 -0.087601579504 -633.680971586510 -0.063491223425 -633.684458188196 -0.003486601686 -633.684939920264 -0.000481732068 -633.685064859904 -0.000124939640 -633.685072348484 -0.000007488580 -633.685148867104 -0.000076518620 -633.685148781401 0.000000085703 -633.685149102740 -0.000000321339 -633.685149181632 -0.000000078892 -633.685149214913 -0.000000033280 -633.685149219196 -0.000000004283 -633.685149219219 -0.000000000023 -633.685149219227 -0.000000000008 -633.685149219227 0.000000000000 -633.685149219 18 6.312694527890e+02 -3.351033924644e+03 1.148901927692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.21099472e-01 -1.66827537e+00 -1.29950332e+00 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 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 1 1 -0.009932652 -0.004804882 -0.015704403 0.024387646 0.024672264 0.059418502 -0.027040524 0.071221439 0.037375389 0.004569435 0.004064942 -0.002370111 -0.002774360 -0.005327712 -0.011454996 -0.002814129 0.006983066 0.005186608 -0.023537100 -0.015641410 -0.043476693 0.002571653 0.006719565 -0.004586928 -0.011409901 -0.003345289 0.007982651 0.006596166 -0.014585946 -0.007374536 0.024943647 -0.065779739 -0.033519784 -0.008163214 -0.007969153 0.003031845 0.001881707 -0.010678587 -0.001734528 0.006305131 0.009334131 0.001795045 0.000600132 0.000309415 0.002136244 -0.001739400 0.003564431 0.005044706 -0.002253082 0.003572822 0.002694872 -0.000820484 -0.000183117 -0.005147514 0.004407394 -0.001080761 0.000951336 0.000231691 0.003264874 0.002233778 -0.000050179 0.000805269 -0.000038790 -0.001676118 0.004593445 -0.001217823 0.000529003 0.003656207 0.000570462 -0.000430226 -0.001485241 0.000175448 0.002849019 -0.004095075 0.001778426 0.000160156 -0.003667209 -0.003894255 0.002807322 -0.000231766 -0.000499866 0.006758587 0.000513968 0.003451789 0.004881772 -0.003055780 0.000298734 -0.001349882 -0.001198229 -0.005257672 -0.000489210 -0.000145939 0.002152064 0.071221439 0.015625669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.698883485886 -633.698975675420 -0.000092189534 -633.698975502953 0.000000172467 -633.699044647482 -0.000069144529 -633.699040723982 0.000003923499 -633.699045082218 -0.000004358235 -633.699045118399 -0.000000036181 -633.699045158326 -0.000000039927 -633.699045158979 -0.000000000652 -633.699045159108 -0.000000000129 -633.699045159125 -0.000000000018 -633.699045159147 -0.000000000022 -633.699045159 12 6.304503649155e+02 -3.314456886906e+03 1.131170179215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.818384 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0.438192 0.439711 0.448810 0.475316 0.481132 0.501178 0.520530 0.530402 0.540112 0.555459 0.562537 0.565939 0.601786 0.615593 0.661067 0.669408 0.706500 0.738920 0.753529 0.783729 0.800635 0.808066 0.829952 0.847141 0.872071 0.894780 0.913025 0.927683 0.934635 0.968686 0.980454 0.999233 1.030658 1.038789 1.051648 1.064046 1.073520 1.076908 1.095404 1.109327 1.117952 1.132635 1.164180 1.175172 1.193797 1.217845 1.242940 1.276775 1.299623 1.337659 1.353571 1.385100 1.449610 1.696708 1.772321 22.355271 22.477227 22.496060 22.549077 22.582737 22.603674 22.619867 22.642479 22.649569 22.682752 22.741454 31.500722 41.503568 41.565584 29.115454 29.116475 22.047658 15.956389 15.957187 15.959619 15.947874 15.956559 15.957518 15.955992 15.956768 15.956470 15.955316 15.956693 2.483632 2.812792 2.153313 1.554072 1.481772 1.519847 1.402230 1.479065 1.543273 1.474888 1.391029 1.580048 1.420765 1.428021 1.067234 1.789080 1.311899 1.368376 1.403024 1.313307 1.161588 1.041691 1.288047 1.077994 1.295015 1.340571 1.171069 1.459768 1.128686 1.317343 1.161382 1.694128 1.414626 1.796019 1.664344 1.501511 2.325713 2.129048 1.483003 2.159982 1.756797 1.831900 1.867036 2.111677 1.354691 1.107995 1.131423 1.443995 1.257170 1.243499 1.245988 1.227203 1.074302 1.132426 1.101885 1.178619 1.050919 1.166762 1.083696 1.243022 1.121956 1.151048 1.034826 1.325388 1.258257 1.624034 1.340770 1.441218 1.409571 1.668794 1.381603 1.378438 1.871963 1.326811 1.399365 1.399258 1.358918 1.491980 1.771451 1.372356 1.820069 1.647095 1.427294 1.481420 1.734360 2.118018 1.740042 1.732667 2.104265 2.344270 1.729521 2.463735 2.172005 1.852778 2.217460 2.291238 1.778479 2.073890 1.902343 2.107359 1.928106 2.572924 2.546632 2.592724 2.070732 2.039247 1.884695 2.089166 2.452727 2.422009 2.340082 3.074646 2.808532 3.178160 3.038072 2.923041 3.049819 3.132216 2.746769 3.157173 3.045070 2.994829 3.013816 2.750887 2.581388 2.957273 2.628150 2.722977 2.571056 2.821470 2.622879 2.718201 2.719539 2.645283 2.702613 2.744166 2.903747 2.893919 2.693740 2.659803 3.501366 2.926915 3.544077 3.028271 5.080059 5.431279 57.404296 57.405530 57.401422 57.410791 57.411575 57.381992 57.393053 57.389405 57.385225 57.396854 57.399775 80.060158 105.848477 105.838325 6.304503649155D+02 PT4753.200S 2018-03-25T14:12:54.000+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 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 H H -0.279600 -0.163814 0.019021 0.107347 -0.403449 0.369135 0.183937 -0.726618 -0.829292 -0.294084 -0.266732 -0.756950 -0.259048 -0.683638 0.221111 0.242199 0.248357 0.222788 0.229210 0.255053 0.222437 0.241566 0.259692 0.217552 0.230916 0.227037 0.232953 0.218379 0.226546 0.225924 0.262067 0.00000 -9.96779 -9.94506 -9.93026 -9.91486 -9.91152 -9.90273 -9.89973 -9.89075 -9.89004 -1.02143 -0.94386 -0.83656 -0.77999 -0.72257 -0.70723 -0.67660 -0.64562 -0.60635 -0.60024 -0.56058 -0.52536 -0.48677 -0.48024 -0.45095 -0.42797 -0.42325 -0.41064 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1.33766 1.35357 1.38510 1.44961 1.69671 1.77232 22.35527 22.47723 22.49606 22.54908 22.58274 22.60367 22.61987 22.64248 22.64957 22.68275 22.74145 31.50072 41.50357 41.56558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.81838 -18.77286 -14.01155 -10.04371 -9.97505 -9.96779 -9.94506 -9.93026 -9.91486 -9.91152 -9.90273 -9.89973 -9.89075 -9.89004 -1.02143 -0.94386 -0.83656 -0.77999 -0.72257 -0.70723 -0.67660 -0.64562 -0.60635 -0.60024 -0.56058 -0.52536 -0.48677 -0.48024 -0.45095 -0.42797 -0.42325 -0.41064 -0.40630 -0.38606 -0.37901 -0.37605 -0.36811 -0.35873 -0.35313 -0.34663 -0.34184 -0.33724 -0.32995 -0.32134 -0.31423 -0.30681 -0.30384 -0.29591 -0.28564 -0.28227 -0.26848 -0.24445 -0.21640 -0.06564 -0.02921 -0.01302 0.00780 0.04008 0.07530 0.08276 0.09023 0.09350 0.09688 0.10912 0.11110 0.12346 0.13279 0.13937 0.14279 0.14358 0.14798 0.15570 0.15791 0.16574 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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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85927 0.94937 0.90496 1.01997 1.19760 1.19848 0.21404 0.39812 0.39230 1.13254 0.85912 0.97628 0.85950 1.26629 1.06316 1.04624 0.41055 0.36433 0.24374 1.16044 0.82960 0.95319 0.75365 0.87219 0.99019 0.84621 0.20780 0.17784 0.21523 1.17435 0.81376 0.72745 0.62782 0.84972 0.84909 0.90099 0.00344 -0.00491 -0.04606 1.17429 0.81420 0.72305 0.66895 0.93403 0.91063 0.81260 0.16355 0.13054 0.09723 1.17447 0.81389 0.75029 0.40247 0.79407 0.85786 0.88827 0.11810 -0.01429 -0.12864 1.17465 0.81386 0.80115 0.28226 0.86158 0.74453 0.82235 0.04624 0.14503 0.09148 1.17422 0.81431 0.72066 0.71870 0.91432 0.88258 0.91691 0.20573 0.16736 0.20952 1.17416 0.81427 0.71855 0.75478 0.93249 0.93845 0.86935 0.23237 0.22772 0.16270 1.17442 0.81409 0.74886 0.53419 0.79000 0.87697 0.92080 0.20421 0.03240 0.15897 1.17464 0.81365 0.78063 0.37219 0.81609 0.89294 0.79631 0.21972 0.14863 0.20909 1.17420 0.81433 0.72332 0.72291 0.90986 0.88728 0.92948 0.19502 0.17039 0.22091 1.17446 0.81418 0.75196 0.60878 0.68386 0.93060 0.95577 0.03967 0.13620 0.16570 1.17422 0.81440 0.72760 0.67720 0.89789 0.89159 0.93071 0.17222 0.16329 0.21477 0.51169 0.26176 0.51234 0.25764 0.50945 0.24282 0.51019 0.27105 0.51070 0.26415 0.50574 0.22695 0.51194 0.26827 0.50560 0.24153 0.51880 0.25891 0.51202 0.26287 0.50677 0.26570 0.50622 0.26264 0.51023 0.25237 0.51581 0.25862 0.50652 0.27181 0.50846 0.26582 0.50784 0.23713 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 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 H H -0.266505 -0.221748 -0.006346 0.104360 -0.429076 0.343512 0.216868 -0.724300 -0.824847 -0.254909 -0.223895 -0.747702 -0.261176 -0.663900 0.226548 0.230019 0.247731 0.218757 0.225150 0.267310 0.219793 0.252869 0.222294 0.225107 0.227537 0.231138 0.237404 0.225575 0.221673 0.225725 0.255032 0.00000 9.02649116e-01 -1.81157130e+00 -1.02627598e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2943 -4.6046 -2.6085 5.7680 -76.6650 -90.0406 -85.4805 5.8425 -0.4518 -5.6945 7.3970 -5.9785 -1.4185 5.8425 -0.4518 -5.6945 24.3441 -2.3414 6.2615 2.5326 -12.8929 3.9271 -17.5292 5.8510 -5.8242 2.3148 -1884.4378 -1345.6255 -767.4026 -154.3030 80.4222 -84.8612 47.5963 63.0984 48.5117 -569.0964 -474.8277 -351.0285 8.0382 39.7827 -47.6089 0 -633.6990452 4.081E-9 2.407E-5 5.4995135,-4.4449056,-1.0546079,4.3437328,-0.3359022,-4.2337126 C01 [X(C11H17N1O2)] 0.9026491 -1.8115713 -1.026276 @ 0.000023042 0.000028463 0.000025121 -0.000030304 0.000033645 0.000005549 0.000021718 -0.000057942 -0.000019116 0.000051271 0.000087281 -0.000058134 -0.000025264 -0.000011594 0.000058448 -0.000003619 -0.000030193 0.000058209 -0.000014355 -0.000086499 -0.000009765 0.000014340 0.000032629 -0.000018908 0.000035014 -0.000032023 0.000012614 -0.000003640 -0.000014916 -0.000032512 0.000007653 0.000064098 0.000027996 -0.000011494 0.000002838 -0.000017825 -0.000037230 -0.000006480 -0.000017903 0.000011947 -0.000002096 0.000019848 0.000008214 0.000006604 0.000002181 -0.000000785 0.000004646 -0.000016566 -0.000007182 0.000003045 -0.000000539 0.000003513 0.000009872 0.000002563 -0.000007594 -0.000005423 0.000008514 -0.000010468 -0.000013515 -0.000011548 -0.000012193 -0.000002650 0.000002531 -0.000011197 -0.000002571 -0.000012949 -0.000016841 -0.000003047 0.000009090 -0.000005940 -0.000012261 -0.000004235 0.000008894 -0.000000835 0.000001906 0.000004219 -0.000009549 -0.000009023 0.000001205 0.000004126 -0.000001819 0.000003895 0.000002453 -0.000003359 0.000005339 0.000004720 -0.000005445 -0.000001284 0.000007243 0.000002289 -0.000000874 -0.000000068 0.000002787 178.12319999999994 AuxInfo=1/0/N:12,8,14,9,10,5,13,11,6,7,4,3,2,1/CRV:5.3,8.2,9.3,10.3,12.1,13.1/rA:31OO1N1CCC3C3CCC3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s10;s1;s13;s5;s5;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000278362 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:12,8,14,9,10,5,13,11,6,7,4,3,2,1/CRV:5.3,8.2,9.3,10.3,12.1,13.1/rA:31OO1N1CCC3C3CCC3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s10;s1;s13;s5;s5;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31191.inp" -scrdir="/scratch/" chk=000278362-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278362 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000181 0.000042 0.100929 0.030989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.661015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.1372934377 174 404 174 53 53 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 0 178.12319999999994 AuxInfo=1/0/N:12,8,14,9,10,5,13,11,6,7,4,3,2,1/CRV:5.3,8.2,9.3,10.3,12.1,13.1/rA:31OO1N1CCC3C3CCC3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s10;s1;s13;s5;s5;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329206 0.000000 4.754630 3.606595 0.000000 2.428962 2.497512 2.676056 0.000000 2.769795 3.726239 3.474776 1.565010 0.000000 3.171147 3.221714 3.502888 1.570722 2.639685 0.000000 1.388015 1.250388 3.518553 1.559169 2.588657 2.487079 0.000000 3.285284 4.092588 3.656886 2.605493 1.542127 4.017808 3.159463 0.000000 4.126394 3.319667 3.535904 2.603159 3.980099 1.518285 3.147142 5.182337 0.000000 3.605156 4.328726 4.682143 2.544958 2.951013 1.362377 3.410619 4.483688 2.555375 0.000000 3.648181 2.837250 1.192086 1.484918 2.470279 2.479488 2.466576 2.957569 2.852390 3.653084 0.000000 4.874613 5.508313 5.888500 3.995575 4.435669 2.574900 4.738140 5.975667 3.145395 1.511710 4.965975 0.000000 1.500357 2.767490 5.905817 3.826962 4.239838 4.443492 2.454514 4.515556 5.137780 4.860118 4.890842 5.944020 0.000000 2.493771 3.328876 6.234284 4.582839 4.795066 5.552614 3.221265 4.559994 6.242090 6.094044 5.379021 7.308759 1.530291 0.000000 3.799969 4.596190 3.562839 2.170881 1.105836 2.809380 3.519096 2.185185 4.120208 2.907937 2.742576 4.251606 5.290169 5.899868 0.000000 2.424151 4.025710 4.499707 2.174570 1.102416 2.882505 2.781587 2.168587 4.350481 2.790250 3.413206 4.189184 3.826668 4.525935 1.787132 0.000000 4.042155 4.274889 3.001604 2.886761 2.204806 4.334187 3.571193 1.104262 5.279930 5.002913 2.648912 6.479304 5.240373 5.186140 2.555181 3.101206 0.000000 4.026412 5.142399 4.598746 3.552166 2.181381 4.815872 4.147352 1.104705 6.092351 5.038191 3.964329 6.465640 5.195036 5.164909 2.515744 2.500701 1.785058 0.000000 2.786638 3.662383 4.081058 2.886960 2.199525 4.369946 2.850161 1.105081 5.452221 4.917315 3.345161 6.417518 3.758943 3.559887 3.110804 2.523211 1.790595 1.783107 0.000000 3.881054 2.552927 3.515350 2.754955 4.293019 2.175957 2.774774 5.283742 1.105697 3.349620 2.888879 4.043711 4.661595 5.676119 4.665246 4.672845 5.347831 6.289334 5.349407 0.000000 4.762207 4.130594 4.604666 3.547774 4.814257 2.183767 3.977266 6.125462 1.101287 2.725050 3.942542 2.751169 5.648654 6.897287 4.891409 5.016223 6.304757 6.978939 6.389220 1.787097 0.000000 4.931492 3.918597 3.060475 2.994459 4.282621 2.175653 3.813721 5.377350 1.106684 3.197658 2.720783 3.744518 6.024443 6.994532 4.223271 4.863560 5.264644 6.278450 5.783914 1.773012 1.785464 0.000000 3.446537 4.684124 5.035393 2.708387 2.507290 2.120156 3.573859 4.002694 3.532851 1.097276 3.958659 2.201425 4.756843 5.893748 2.451905 2.060567 4.686946 4.360355 4.475288 4.225198 3.808954 4.121393 0.000000 5.338790 5.541947 5.904655 4.331628 5.077285 2.772013 4.992246 6.590696 2.759938 2.194858 5.096284 1.101636 6.317334 7.704612 4.922956 4.978252 6.976873 7.200133 6.996433 3.654302 2.045016 3.307544 3.129804 0.000000 4.947558 5.868521 6.757776 4.603757 4.950253 3.298770 5.082520 6.457253 3.918730 2.165532 5.750607 1.107680 5.827477 7.264808 4.905898 4.471887 7.096574 6.887868 6.781176 4.654826 3.439678 4.675036 2.549238 1.788295 0.000000 5.698298 6.402437 6.285347 4.598134 4.790180 3.283389 5.561808 6.315962 3.900793 2.162338 5.451847 1.107669 6.862892 8.169971 4.359810 4.585547 6.779449 6.674341 6.904847 4.903721 3.555231 4.262253 2.555683 1.783923 1.775705 0.000000 2.123910 2.454176 5.942880 4.054844 4.817865 4.450230 2.575010 5.224809 4.823450 5.003013 4.990878 5.949942 1.103999 2.190088 5.819303 4.525600 5.819258 6.025126 4.526028 4.183486 5.243592 5.746728 5.133794 6.135635 5.846238 6.957632 0.000000 2.054748 3.758183 6.761001 4.441983 4.648582 4.853923 3.272105 5.042869 5.670772 4.975356 5.675469 5.908356 1.101464 2.198998 5.636820 3.990604 5.904129 5.558725 4.355481 5.329541 6.038131 6.630372 4.747271 6.382173 5.599088 6.802467 1.810936 0.000000 3.446757 4.137738 7.243309 5.622896 5.879239 6.487731 4.195678 5.648363 7.084870 6.990592 6.414070 8.109715 2.166745 1.105789 6.981397 5.546663 6.267938 6.205998 4.628811 6.447221 7.658449 7.885692 6.813385 8.469332 7.965906 9.015117 2.550418 2.540675 0.000000 2.731288 4.010373 6.433647 4.736071 4.581527 5.830079 3.624624 4.136838 6.727213 6.244492 5.570235 7.524412 2.184649 1.103786 5.662648 4.241343 4.859379 4.538444 3.105631 6.297601 7.427849 7.431397 5.857813 8.053150 7.479758 8.284534 3.108241 2.551101 1.788972 0.000000 2.801349 2.858269 5.616714 4.409535 4.789411 5.519155 3.042411 4.405704 6.049034 6.279726 4.915592 7.562878 2.181663 1.102660 5.879482 4.773865 4.811485 5.143480 3.394425 5.381224 6.808673 6.680203 6.189053 7.864380 7.664870 8.420884 2.515288 3.111548 1.787802 1.797660 0.000000 C11H17NO2 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 0 178.12319999999994 AuxInfo=1/0/N:12,8,14,9,10,5,13,11,6,7,4,3,2,1/CRV:5.3,8.2,9.3,10.3,12.1,13.1/rA:31OO1N1CCC3C3CCC3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s6;s3s4;s10;s1;s13;s5;s5;s8;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7798026 0.5071769 0.4331905 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= 7021 NPrTT= 35325 LenC2= 6616 LenP2D= 22138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.47D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.347490352713 -633.271553153523 0.075937199190 -633.515725475068 -0.244172321545 -633.575862914466 -0.060137439398 -633.690157965603 -0.114295051137 -633.697447402812 -0.007289437209 -633.698625239361 -0.001177836549 -633.698938566772 -0.000313327412 -633.698964501651 -0.000025934879 -633.698967603264 -0.000003101613 -633.699023537195 -0.000055933931 -633.699023719662 -0.000000182467 -633.699023604822 0.000000114840 -633.699023767554 -0.000000162732 -633.699023776085 -0.000000008531 -633.699023776592 -0.000000000507 -633.699023776700 -0.000000000108 -633.699023776732 -0.000000000032 -633.699023777 18 6.304503525827e+02 -3.314456650241e+03 1.131169980444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596609. 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= 15225 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= 6.68D-15 1.04D-09 XBig12= 1.56D+02 4.87D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 7.46D+01 2.59D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 2.73D-01 6.21D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 1.21D-04 9.60D-04. 47 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 7.61D-09 9.59D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 3.56D-13 7.55D-08. 1 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 2.45D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.692 -4.664 129.817 1.577 -13.571 121.396 193.645 -3.096 224.735 12.137 -54.893 236.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1666.600S 2018-03-25T14:20:00.000+02:00 -18.81839 -18.77287 -14.01154 -10.04372 -9.97504 -9.96779 -9.94506 -9.93028 -9.91486 -9.91153 -9.90273 -9.89973 -9.89075 -9.89004 -1.02143 -0.94386 -0.83655 -0.77999 -0.72257 -0.70723 -0.67660 -0.64562 -0.60636 -0.60024 -0.56058 -0.52536 -0.48677 -0.48025 -0.45095 -0.42797 -0.42325 -0.41065 -0.40630 -0.38606 -0.37901 -0.37606 -0.36811 -0.35873 -0.35313 -0.34663 -0.34184 -0.33724 -0.32995 -0.32134 -0.31423 -0.30681 -0.30384 -0.29591 -0.28564 -0.28227 -0.26849 -0.24445 -0.21641 -0.06565 -0.02922 -0.01302 0.00781 0.04008 0.07529 0.08275 0.09023 0.09350 0.09688 0.10911 0.11110 0.12345 0.13276 0.13935 0.14277 0.14357 0.14796 0.15570 0.15790 0.16573 0.16803 0.17343 0.18076 0.18398 0.18936 0.19397 0.20085 0.22055 0.22170 0.23759 0.24013 0.24885 0.25276 0.25617 0.26011 0.27015 0.28320 0.29844 0.29990 0.30323 0.31274 0.32231 0.32726 0.34378 0.34835 0.36111 0.36999 0.37505 0.39157 0.40880 0.42231 0.43819 0.43969 0.44880 0.47529 0.48111 0.50115 0.52051 0.53040 0.54010 0.55549 0.56253 0.56592 0.60177 0.61558 0.66109 0.66941 0.70647 0.73894 0.75352 0.78372 0.80064 0.80807 0.82995 0.84713 0.87209 0.89479 0.91303 0.92768 0.93464 0.96868 0.98045 0.99924 1.03066 1.03878 1.05166 1.06404 1.07351 1.07690 1.09542 1.10934 1.11795 1.13263 1.16418 1.17517 1.19380 1.21784 1.24294 1.27678 1.29961 1.33764 1.35356 1.38511 1.44960 1.69670 1.77230 22.35526 22.47722 22.49605 22.54907 22.58274 22.60367 22.61986 22.64247 22.64956 22.68276 22.74144 31.50073 41.50356 41.56558 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 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 H H -0.266443 -0.221693 -0.006364 0.104688 -0.428995 0.343292 0.216610 -0.724413 -0.824886 -0.254792 -0.223884 -0.747742 -0.261161 -0.663969 0.226514 0.229964 0.247744 0.218768 0.225172 0.267321 0.219818 0.252882 0.222275 0.225123 0.227548 0.231152 0.237410 0.225573 0.221679 0.225753 0.255056 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 O O N C C C C C C C C C C C -0.266443 -0.221693 -0.006364 0.104688 0.027483 0.343292 0.216610 -0.032730 -0.084865 -0.032516 -0.223884 -0.063918 0.201822 0.038519 0.00000 -3.48738258e-01 -1.80907984e+00 1.32516485e+00 1.36692026e+02 -4.66412862e+00 1.29817244e+02 1.57684846e+00 -1.35713818e+01 1.21395708e+02 -12.9527 -11.0087 -5.1828 0.0007 0.0009 0.0010 23.5903 37.2243 55.7200 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 21.4267 37.1458 55.6764 87.3019 98.8342 106.9266 115.8699 128.6522 140.0635 160.9300 173.6947 184.3711 217.7941 237.9474 266.5499 283.8250 321.8795 355.0169 358.7967 385.3977 430.1286 442.1625 467.4823 497.3180 592.1292 624.6875 685.6341 722.3720 774.2131 811.1009 815.4585 842.7099 858.4502 930.9779 967.0799 975.9997 1011.1720 1016.2290 1040.6822 1049.7532 1077.9768 1088.7985 1093.6173 1100.6636 1139.0381 1155.7477 1176.3599 1193.4091 1276.4105 1286.8025 1319.8937 1353.3421 1361.4766 1389.9110 1393.5612 1398.5274 1409.3105 1455.5375 1461.1499 1462.6030 1463.8640 1467.2897 1469.4921 1480.1229 1483.3855 1484.5703 1485.0071 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