Gaussian 09 GINC-KIMIK2022 CBGUSER 000266538 EM64L-G09RevD.01 3-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 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/CRV:8.3,12.1/rA:27OOO1NCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s4s5;s2s3s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26472.inp" -scrdir="/scratch/" chk=000266538.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 000266538 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 6 24 12 27 12 11 25 26 6 7 11 13 8 14 9 15 16 10 17 18 10 19 20 21 22 12 23 1.4441 0.973 1.3734 0.9939 1.2079 1.4793 1.0152 1.017 1.5452 1.5367 1.5511 1.1218 1.5356 1.1115 1.5336 1.1118 1.1061 1.5335 1.105 1.1086 1.5352 1.1077 1.1068 1.1073 1.1069 1.5276 1.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 11 11 25 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 4 4 4 5 5 12 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 27 25 26 26 7 11 13 11 13 13 5 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 5 12 23 12 23 23 3 11 11 111.4798 112.9874 110.7509 111.6575 108.3132 109.3241 110.2705 107.4175 113.5743 108.952 107.0943 104.1153 110.6054 107.1194 111.614 111.904 111.1671 110.8395 109.7251 110.7639 110.1519 109.8159 105.4103 110.4975 110.489 109.5482 110.1982 110.1122 105.8964 111.508 109.8499 109.7227 109.8862 109.9166 105.7987 111.4075 109.9284 109.7144 109.8621 109.8772 105.9032 117.3781 105.4264 108.1423 109.2525 107.6303 108.7703 120.0496 109.3607 130.5741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 24 24 24 27 27 25 25 25 26 26 26 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 7 7 7 13 13 13 1 1 1 5 5 5 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 4 4 5 5 23 23 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 12 12 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 8 14 3 11 5 12 23 5 12 23 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 4 12 23 4 12 23 4 12 23 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 2 3 2 3 2 3 -164.7041 -44.6825 76.6135 3.0293 -178.26 73.226 -164.8967 -48.6856 -47.5698 74.3075 -169.4813 177.2541 57.9158 -67.3892 -57.2034 -176.5418 58.1533 59.1734 -60.1649 174.5301 -57.385 -179.2613 64.7724 179.0018 57.1256 -58.8407 59.7313 -62.1449 -178.1112 -68.5781 171.5429 53.5974 54.5175 -65.3616 176.693 174.8435 54.9645 -62.981 -172.069 65.7098 -50.5828 -56.6512 -178.8725 64.8349 69.0613 -53.16 -169.4526 56.7141 -65.3569 178.7358 178.3401 56.2691 -59.6382 -65.995 171.934 56.0268 54.5881 -67.4388 176.4872 176.9799 54.9529 -61.1211 -66.5637 171.4094 55.3353 -55.0851 66.9803 -176.8898 66.965 -170.9697 -54.8398 -176.9948 -54.9295 61.2005 117.3266 -64.1428 -115.6829 62.8478 1.5452 -179.9241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5014 LenP2D= 17472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.35D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00279 0.00459 0.00499 0.00523 0.00606 0.01032 0.01668 0.01877 0.01922 0.02128 0.03614 0.03763 0.03844 0.04071 0.04407 0.04541 0.04760 0.04798 0.04853 0.04926 0.05482 0.05641 0.05710 0.06015 0.06098 0.06413 0.07318 0.07973 0.08054 0.08082 0.08220 0.08761 0.09570 0.12014 0.13204 0.13773 0.15271 0.15578 0.16041 0.16500 0.17284 0.17761 0.18071 0.19672 0.20492 0.22231 0.25280 0.26959 0.27632 0.27776 0.28393 0.28863 0.29011 0.29541 0.31644 0.31889 0.32421 0.32605 0.32758 0.32853 0.32898 0.32938 0.32950 0.33126 0.33416 0.33548 0.37861 0.38422 0.44898 0.46514 0.48921 0.52237 0.57802 0.87066 RFO step: Lambda=-1.42630358D-08. 1 2 0.00022683 0.00000009 0.00000010 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 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 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.80182 1.87081 2.64675 1.88238 2.36836 2.77699 1.93311 1.93895 2.90874 2.92375 2.96882 2.09514 2.91539 2.10080 2.92383 2.09340 2.09488 2.92408 2.09726 2.09496 2.92242 2.09683 2.09208 2.09671 2.09139 2.89467 2.08813 1.89832 1.90718 1.98725 1.97170 1.94708 1.92790 1.90594 1.87883 1.96098 1.91491 1.87271 1.85180 1.94006 1.91215 1.95150 1.88563 1.92068 1.95178 1.91943 1.89876 1.91721 1.90688 1.86772 1.94119 1.91495 1.89254 1.92404 1.91862 1.87091 1.93865 1.91016 1.91853 1.90568 1.92339 1.86592 1.93019 1.91186 1.91800 1.90655 1.93024 1.86583 1.96235 1.94512 1.91274 1.91178 1.83744 1.89011 2.12475 1.95892 2.19918 3.11877 -1.03925 1.08727 0.00285 3.11793 2.41429 -1.71464 0.37724 -1.62438 0.52987 2.62175 3.08159 0.96376 -1.15231 -1.03662 3.12874 1.01267 0.99115 -1.12668 3.04044 -0.96045 -3.09547 1.14735 -3.09342 1.05475 -0.98562 1.10811 -1.02691 -3.06728 -1.12819 2.98225 0.95337 1.01718 -1.15557 3.09874 3.12333 0.95058 -1.07830 -3.04694 1.10283 -0.93529 -0.98096 -3.11438 1.13069 1.11470 -1.01872 -3.05684 0.97210 -1.13340 3.10545 3.10839 1.00289 -1.04145 -1.13096 3.04672 1.00239 0.97457 -1.12772 3.11054 3.10272 1.00042 -1.04450 -1.12170 3.05919 1.01427 -0.96968 1.13578 -3.09848 1.13846 -3.03927 -0.99034 -3.10021 -0.99475 1.05418 2.97144 -0.19803 -1.12900 1.98471 0.86623 -2.30324 0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00009 0.00007 0.00007 -0.00006 -0.00011 -0.00015 -0.00006 -0.00010 -0.00014 -0.00004 -0.00009 -0.00013 0.00009 0.00007 0.00008 0.00006 0.00004 0.00006 0.00006 0.00004 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00026 -0.00035 -0.00026 -0.00035 -0.00027 -0.00036 0.00001 0.00001 0.00008 0.00001 -0.00003 -0.00006 -0.00002 -0.00004 -0.00006 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00009 -0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00008 0.00005 -0.00001 0.00005 -0.00003 -0.00015 -0.00002 0.00002 0.00000 -0.00020 -0.00022 -0.00018 -0.00002 0.00002 0.00025 0.00041 0.00025 0.00007 0.00023 0.00006 0.00011 0.00010 0.00010 0.00015 0.00014 0.00013 0.00013 0.00011 0.00011 -0.00010 -0.00011 -0.00016 -0.00009 -0.00010 -0.00015 -0.00012 -0.00013 -0.00017 0.00002 -0.00013 0.00003 0.00002 -0.00014 0.00003 0.00005 -0.00011 0.00006 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 0.00004 0.00005 0.00001 0.00001 0.00002 -0.00002 0.00005 0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00014 0.00019 0.00031 0.00036 0.00022 0.00027 0.00003 0.00001 0.00009 0.00002 -0.00004 -0.00009 -0.00003 -0.00004 -0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00000 -0.00003 -0.00002 0.00000 -0.00005 -0.00016 0.00002 -0.00005 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00004 -0.00007 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00006 0.00012 -0.00007 0.00001 -0.00004 -0.00009 -0.00002 0.00002 0.00000 -0.00043 -0.00045 -0.00038 -0.00003 -0.00007 0.00109 0.00123 0.00115 0.00082 0.00097 0.00088 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00007 -0.00012 -0.00001 -0.00003 -0.00008 -0.00003 -0.00005 -0.00010 -0.00004 -0.00024 -0.00011 -0.00004 -0.00024 -0.00011 0.00000 -0.00020 -0.00007 0.00005 0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00004 0.00000 0.00005 0.00007 0.00003 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00012 -0.00016 0.00005 0.00001 -0.00005 -0.00009 2.80185 1.87083 2.64684 1.88240 2.36833 2.77689 1.93308 1.93890 2.90867 2.92375 2.96881 2.09516 2.91538 2.10080 2.92384 2.09339 2.09488 2.92409 2.09726 2.09496 2.92243 2.09683 2.09207 2.09671 2.09138 2.89478 2.08813 1.89829 1.90716 1.98725 1.97165 1.94692 1.92791 1.90589 1.87883 1.96101 1.91493 1.87271 1.85177 1.94007 1.91216 1.95149 1.88560 1.92072 1.95177 1.91941 1.89878 1.91725 1.90682 1.86776 1.94120 1.91494 1.89253 1.92405 1.91862 1.87091 1.93862 1.91019 1.91854 1.90567 1.92339 1.86593 1.93019 1.91186 1.91802 1.90652 1.93024 1.86584 1.96241 1.94524 1.91267 1.91179 1.83740 1.89002 2.12472 1.95895 2.19917 3.11834 -1.03970 1.08689 0.00282 3.11786 2.41538 -1.71341 0.37839 -1.62356 0.53084 2.62263 3.08159 0.96377 -1.15233 -1.03661 3.12875 1.01266 0.99112 -1.12670 3.04039 -0.96049 -3.09554 1.14723 -3.09342 1.05471 -0.98570 1.10808 -1.02697 -3.06738 -1.12823 2.98201 0.95326 1.01714 -1.15581 3.09863 3.12333 0.95038 -1.07837 -3.04689 1.10286 -0.93525 -0.98094 -3.11437 1.13070 1.11470 -1.01874 -3.05685 0.97212 -1.13335 3.10546 3.10840 1.00293 -1.04145 -1.13091 3.04679 1.00242 0.97457 -1.12769 3.11055 3.10272 1.00046 -1.04449 -1.12169 3.05923 1.01429 -0.96969 1.13575 -3.09851 1.13845 -3.03929 -0.99036 -3.10021 -0.99476 1.05416 2.97132 -0.19819 -1.12895 1.98472 0.86618 -2.30333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.001589 0.000227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.802945e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 6 24 12 27 12 11 25 26 6 7 11 13 8 14 9 15 16 10 17 18 10 19 20 21 22 12 23 1.4827 0.99 1.4006 0.9961 1.2533 1.4695 1.023 1.026 1.5392 1.5472 1.571 1.1087 1.5428 1.1117 1.5472 1.1078 1.1086 1.5474 1.1098 1.1086 1.5465 1.1096 1.1071 1.1095 1.1067 1.5318 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 11 11 25 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 15 6 6 6 10 10 17 7 7 7 10 10 19 8 8 8 9 9 21 4 4 4 5 5 12 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 27 25 26 26 7 11 13 11 13 13 5 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 5 12 23 12 23 23 3 11 11 108.7657 109.2732 113.861 112.9699 111.5595 110.4603 109.2023 107.6493 112.3561 109.716 107.2986 106.1005 111.1571 109.5579 111.813 108.0385 110.0469 111.8288 109.9752 108.7909 109.8483 109.2563 107.0123 111.2221 109.7185 108.4345 110.2393 109.9289 107.1953 111.0767 109.4442 109.9237 109.1876 110.2022 106.9091 110.5915 109.5414 109.8936 109.237 110.5946 106.904 112.4345 111.447 109.592 109.537 105.2778 108.2955 121.7389 112.238 126.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 24 24 24 27 27 25 25 25 26 26 26 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 7 7 7 13 13 13 1 1 1 5 5 5 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 4 4 5 5 23 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 6 6 6 12 12 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 5 8 14 3 11 5 12 23 5 12 23 1 8 14 1 8 14 1 8 14 9 15 16 9 15 16 9 15 16 4 12 23 4 12 23 4 12 23 10 17 18 10 17 18 10 17 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 8 21 22 8 21 22 8 21 22 2 3 2 3 2 178.6924 -59.5444 62.2963 0.1634 178.6441 138.3287 -98.2419 21.6142 -93.0702 30.3592 150.2152 176.5619 55.2192 -66.0227 -59.3938 179.2635 58.0216 56.7889 -64.5538 174.2043 -55.0297 -177.3574 65.738 -177.2398 60.4325 -56.4721 63.49 -58.8377 -175.7423 -64.6404 170.8702 54.6242 58.2801 -66.2093 177.5447 178.9535 54.4642 -61.7818 -174.5768 63.1874 -53.5884 -56.2048 -178.4406 64.7837 63.8676 -58.3682 -175.144 55.6972 -64.9389 177.9292 178.0975 57.4614 -59.6706 -64.7994 174.5644 57.4325 55.8388 -64.6138 178.2208 177.7726 57.32 -59.8453 -64.2688 175.2787 58.1133 -55.5588 65.0753 -177.5299 65.2288 -174.1371 -56.7424 -177.6289 -56.9948 60.4 170.2508 -11.3465 -64.687 113.7158 49.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/CRV:8.3,12.1/rA:27OOO1NCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s4s5;s2s3s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445791 0.000000 5.105110 2.237594 0.000000 3.597662 3.325092 3.010061 0.000000 2.358259 3.419020 3.120681 2.589352 0.000000 1.444120 4.620012 4.602856 3.176553 1.545168 0.000000 3.729557 4.292090 3.105049 3.108218 1.536689 2.514045 0.000000 2.450397 5.805501 5.606461 4.605663 2.548267 1.535606 2.966907 0.000000 4.224996 5.538557 4.439424 4.548599 2.527841 2.941785 1.533566 2.535104 0.000000 3.794329 6.346433 5.587178 4.928188 2.972697 2.521651 2.536708 1.533459 1.535172 0.000000 2.792660 2.368710 2.488528 1.479328 1.551110 2.540510 2.583393 3.913467 3.931145 4.425798 0.000000 4.119269 1.373431 1.207910 2.392498 2.510363 3.876163 3.081472 5.049601 4.454300 5.347797 1.527560 0.000000 2.560808 3.259572 3.292016 3.498657 1.121828 2.164203 2.177080 2.765733 2.762746 3.319501 2.165043 2.672099 0.000000 2.065412 5.103138 4.926512 2.876415 2.214590 1.111508 2.847643 2.196857 3.416949 2.862469 2.798784 4.248914 3.110753 0.000000 4.531846 3.955023 2.354467 3.377280 2.179637 3.485021 1.111815 3.980032 2.182376 3.501039 2.813122 2.714913 2.522865 3.856872 0.000000 4.101359 4.797096 3.458604 2.798695 2.188629 2.804385 1.106117 3.391738 2.173801 2.832186 2.840337 3.490526 3.106070 2.687993 1.764429 0.000000 2.766845 6.685739 6.608525 5.253899 3.509456 2.183360 3.966337 1.105019 3.493688 2.177770 4.718667 5.983381 3.778176 2.501806 5.022616 4.211930 0.000000 2.637505 5.747009 5.753405 5.192994 2.829822 2.174029 3.402332 1.108629 2.840531 2.179382 4.224160 5.172790 2.584638 3.101841 4.240591 4.090163 1.766694 0.000000 4.427417 5.467935 4.549247 5.145237 2.816725 3.383841 2.175392 2.840511 1.107661 2.177268 4.248753 4.561915 2.588740 4.114936 2.494737 3.087859 3.847392 2.698354 0.000000 5.283492 6.291918 4.867130 5.171068 3.487254 3.941290 2.173130 3.492668 1.106818 2.177026 4.747378 5.116890 3.778232 4.238484 2.514006 2.482835 4.330885 3.848479 1.766218 0.000000 4.179855 6.804030 5.906593 4.841658 3.424898 2.828294 2.842011 2.176028 2.176682 1.107292 4.675358 5.702729 4.047126 2.722733 3.848985 2.690283 2.484832 3.092593 3.089952 2.481722 0.000000 4.606666 7.268439 6.507669 6.031509 3.965867 3.481742 3.493528 2.172972 2.176563 1.106874 5.467648 6.318088 4.117743 3.870244 4.336548 3.841014 2.520737 2.484099 2.481129 2.521951 1.767186 0.000000 2.333257 2.358635 3.337853 2.126384 2.181703 2.704720 3.534336 4.127085 4.708464 4.976289 1.134762 2.176387 2.492864 3.037459 3.849604 3.844944 4.788727 4.315375 4.915182 5.634636 5.284514 5.971534 0.000000 0.972954 5.373164 6.072214 4.424888 3.228444 2.015220 4.480127 2.552367 4.752182 4.029937 3.746919 5.091769 3.385541 2.455477 5.363872 4.799126 2.473498 2.719782 4.952632 5.795350 4.372162 4.697066 3.240967 0.000000 3.298185 4.072776 4.001485 1.015231 2.925416 2.989278 3.574257 4.445047 4.851754 4.915624 2.069624 3.287958 3.894750 2.422018 4.085746 3.158381 4.897402 5.144095 5.526576 5.519703 4.708367 6.011493 2.349231 3.975891 0.000000 4.195346 3.902039 2.946247 1.016983 2.761912 3.436821 2.734200 4.679950 4.176132 4.678189 2.081615 2.724127 3.756077 3.049801 2.938255 2.157621 5.371063 5.355709 4.897664 4.609422 4.472956 5.768872 2.989262 4.999028 1.647355 0.000000 5.407229 0.993868 2.370591 4.114808 4.235586 5.532934 4.916373 6.645454 6.130622 7.083081 3.270137 1.985003 3.989211 6.032504 4.384061 5.443191 7.571078 6.529418 5.977962 6.793779 7.569405 7.967450 3.351607 6.331838 4.936758 4.575952 0.000000 1.4411143 0.6237531 0.5209973 -9.95166 -9.93405 -9.90296 -9.89966 -9.89675 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140 141 142 143 144 145 146 147 148 149 150 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13227 0.85952 0.93875 0.91177 1.14625 1.06271 1.25773 0.38818 0.29513 0.46763 1.13233 0.85940 0.95357 0.87273 1.09312 1.22370 1.14618 0.31459 0.43747 0.37732 1.13244 0.85923 0.97320 0.82555 1.19011 1.07391 1.15230 0.39470 0.21605 0.40110 1.15938 0.83100 0.84387 0.78389 1.18965 0.97521 0.89993 0.54113 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3.3058 -5.9819 -2.6489 27.1884 -24.7762 5.4540 -19.8589 -13.6390 -32.8274 12.3302 1.0816 3.1456 -3.2054 -1695.3434 -682.1738 -308.2754 84.0248 -71.9821 79.7453 -23.4754 20.6581 -37.7607 -439.8560 -336.2598 -173.5568 -7.5278 22.8343 34.5078 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/CRV:8.3,12.1/rA:27OOO1NCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s4s5;s2s3s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.348878 0.000000 5.304269 2.319310 0.000000 3.553460 3.715153 2.837627 0.000000 2.415231 2.987514 3.497634 2.527791 0.000000 1.482662 4.315490 4.850157 3.037474 1.539240 0.000000 3.802531 3.738508 3.616643 3.041200 1.547184 2.535344 0.000000 2.495905 5.333844 6.025787 4.451362 2.552276 1.542757 2.970550 0.000000 4.308063 4.883918 5.088261 4.457877 2.562794 2.974363 1.547226 2.543448 0.000000 3.862986 5.796805 6.100352 4.763696 2.997387 2.550032 2.550775 1.547356 1.546479 0.000000 2.857460 2.435562 2.484778 1.469518 1.571034 2.535374 2.590561 3.926199 3.967566 4.439849 0.000000 4.176772 1.400599 1.253283 2.480319 2.534577 3.878969 3.098920 5.081436 4.518403 5.391694 1.531793 0.000000 2.593288 2.581158 3.793212 3.449602 1.108702 2.152510 2.186409 2.804135 2.836664 3.393660 2.175598 2.692691 0.000000 2.130187 4.909828 4.965200 2.637604 2.159831 1.111694 2.801888 2.189013 3.382321 2.830951 2.723669 4.180116 3.063088 0.000000 4.597904 3.327584 3.038846 3.398317 2.189055 3.497588 1.107780 3.974911 2.187462 3.510186 2.840521 2.755718 2.517353 3.810266 0.000000 4.153018 4.403323 3.737074 2.658541 2.174314 2.811100 1.108564 3.381785 2.180401 2.826183 2.790548 3.455316 3.092897 2.620597 1.781765 0.000000 2.777437 6.287305 6.953485 5.069827 3.509185 2.183390 3.977793 1.109823 3.509886 2.194125 4.715942 6.001328 3.807857 2.513926 5.025673 4.209650 0.000000 2.681231 5.168634 6.252775 5.069700 2.818720 2.165821 3.376134 1.108607 2.822854 2.189230 4.248148 5.212425 2.615341 3.091676 4.200201 4.058093 1.785546 0.000000 4.484405 4.704331 5.336149 5.091892 2.844999 3.388052 2.183602 2.820136 1.109597 2.179621 4.306546 4.662750 2.669135 4.066810 2.502850 3.094933 3.833408 2.646396 0.000000 5.367607 5.623459 5.519347 5.075978 3.518923 3.977847 2.187908 3.507231 1.107080 2.190822 4.771451 5.169354 3.846181 4.205202 2.523199 2.500071 4.356809 3.837096 1.780845 0.000000 4.215449 6.310271 6.250731 4.590103 3.405947 2.829734 2.828473 2.184924 2.180214 1.109531 4.618496 5.674491 4.073411 2.657815 3.835502 2.651668 2.510568 3.102406 3.092453 2.501042 0.000000 4.672302 6.674209 7.102004 5.870164 4.001982 3.507897 3.515269 2.187363 2.195559 1.106716 5.497109 6.387835 4.219675 3.839777 4.356849 3.839149 2.530788 2.514300 2.504554 2.542228 1.780442 0.000000 2.361505 2.611797 3.223584 2.114114 2.145697 2.657956 3.498180 4.110264 4.704530 4.958156 1.104992 2.151764 2.448271 2.956887 3.827051 3.764763 4.759091 4.317796 4.926548 5.620334 5.200538 5.970077 0.000000 0.989991 5.330817 6.221900 4.216793 3.286559 2.030459 4.542459 2.672361 4.871203 4.127084 3.745755 5.127505 3.513177 2.405454 5.431823 4.783355 2.536131 2.941730 5.097527 5.901095 4.379705 4.820394 3.223231 0.000000 3.795260 4.201911 3.356886 1.022958 3.343364 3.612523 4.040203 5.102564 5.418513 5.584203 2.102882 3.043116 4.181782 3.127342 4.401345 3.642774 5.582187 5.724064 6.034888 6.067392 5.361971 6.683768 2.286465 4.341558 0.000000 4.489563 3.928187 2.445344 1.026046 3.040790 3.785023 3.084846 5.059849 4.561926 5.087843 2.095012 2.550637 3.948937 3.363541 3.201474 2.536562 5.750635 5.691475 5.251582 4.982429 4.844538 6.179290 2.950060 5.176538 1.694285 0.000000 5.343258 0.996114 2.391978 4.438794 3.864699 5.261846 4.376378 6.219220 5.494505 6.557956 3.300312 1.968484 3.440557 5.831845 3.748097 5.028449 7.208504 6.017407 5.253430 6.114522 7.078646 7.399572 3.546407 6.325356 4.912334 4.474493 0.000000 1.3840299 0.6105795 0.5353870 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= 149 149 150 150 150 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5017 LenP2D= 17444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.195531098677 -593.309854236097 -0.114323137420 -593.444525449226 -0.134671213129 -592.693675662909 0.750849786317 -593.428770969810 -0.735095306902 -593.519148181051 -0.090377211240 -593.519455742701 -0.000307561651 -593.519589364788 -0.000133622087 -593.519604724120 -0.000015359332 -593.519983124602 -0.000378400482 -593.519983416557 -0.000000291955 -593.519983363569 0.000000052988 -593.519983541865 -0.000000178296 -593.519983558513 -0.000000016648 -593.519983558914 -0.000000000400 -593.519983558952 -0.000000000038 -593.519983558972 -0.000000000020 -593.519983559 17 5.911571753578e+02 -2.940276521295e+03 9.795962896567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49790076e+00 -1.70632610e-01 4.17965912e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015136170 -0.013727393 -0.012220959 0.010369855 -0.022447170 -0.019527386 0.011728686 0.064786566 0.026928831 -0.005880302 -0.000859933 -0.002549608 -0.005793787 0.001683644 0.002240509 0.000994085 0.001672695 -0.008304489 0.009562886 0.010056633 -0.003759459 -0.002055672 0.001395763 0.001855448 -0.001545297 0.007524955 0.002683907 -0.009785104 0.005417019 0.000381578 0.008487296 -0.012778688 -0.007564450 -0.014203815 -0.053019461 -0.019007034 -0.002233460 -0.002247450 0.006835105 -0.001117478 0.008262405 0.004139751 -0.003711406 -0.002550140 0.000657075 -0.002311268 -0.001511139 0.002793336 -0.001799643 -0.002897864 0.002171801 0.003723544 0.000291456 0.000083874 0.000425286 -0.001505929 -0.001436793 -0.000548079 0.000256738 0.000624517 0.001401639 -0.000418754 0.001599347 -0.000709812 -0.000113715 -0.000017436 0.001369140 0.018929695 0.009255645 -0.012337748 -0.008372035 0.000088619 -0.002304788 -0.012532209 0.003915114 0.003881122 0.010677794 0.005951811 -0.000742051 0.004026519 0.002181347 0.064786566 0.012223391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.536304149541 -593.536503396870 -0.000199247329 -593.536503011917 0.000000384952 -593.536504919955 -0.000001908038 -593.536941103044 -0.000436183089 -593.536941106267 -0.000000003223 -593.536941114744 -0.000000008477 -593.536941783436 -0.000000668693 -593.536941797700 -0.000000014263 -593.536941798183 -0.000000000483 -593.536941798231 -0.000000000048 -593.536941798239 -0.000000000008 -593.536941798 12 5.906794581272e+02 -2.929696219409e+03 9.747713989107e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.810103 -18.766913 -18.752045 -13.974141 -10.032263 -9.939865 -9.937724 -9.898774 -9.891843 -9.890591 -9.889309 -9.887188 -1.015709 -0.935218 -0.917639 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1.01461 1.25871 0.41167 0.27938 0.48585 1.13238 0.85936 0.95491 0.88796 1.15886 1.22087 1.06328 0.38511 0.45802 0.28959 1.13254 0.85916 0.97628 0.84999 1.10898 1.05182 1.21504 0.31894 0.33758 0.38985 1.15927 0.83120 0.82739 0.77509 1.21148 0.95806 0.91749 0.56267 0.16782 0.19622 1.17434 0.81402 0.72634 0.56800 0.83773 0.86371 0.91462 0.00394 -0.00982 0.13125 1.17446 0.81402 0.74007 0.56451 0.89428 0.74392 0.89745 0.07154 0.04828 0.14652 1.17427 0.81421 0.71912 0.64914 0.88637 0.86787 0.91136 0.13220 0.12489 0.19478 1.17430 0.81418 0.72387 0.62835 0.87873 0.87378 0.90789 0.12275 0.12401 0.19362 1.17430 0.81425 0.72213 0.63268 0.85145 0.89216 0.90946 0.06035 0.15308 0.19218 1.17430 0.81428 0.72328 0.62394 0.89229 0.85619 0.90506 0.14033 0.08025 0.18421 1.17433 0.81404 0.72704 0.63761 0.85943 0.93723 0.80787 0.07460 0.20828 0.02245 1.17474 0.81376 0.81100 0.27439 0.85621 0.76973 0.77891 0.14429 0.16696 0.08860 0.51204 0.23456 0.51242 0.26066 0.51580 0.26738 0.51158 0.26907 0.51422 0.30256 0.51085 0.27592 0.51322 0.29351 0.51464 0.28465 0.51307 0.28989 0.51476 0.28331 0.50600 0.18121 0.48993 0.17496 0.50221 0.21479 0.49555 0.21232 0.47341 0.14984 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.475942 -0.410334 -0.240183 -0.606695 -0.024142 -0.095063 -0.474211 -0.441485 -0.402041 -0.394130 -0.262872 0.121423 0.253396 0.226915 0.216820 0.219357 0.183223 0.213232 0.193275 0.200715 0.197037 0.201930 0.312788 0.335113 0.282993 0.292127 0.376752 0.00000 -5.93528894e-01 -1.20320906e-01 -1.17273658e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5086 -0.3058 -0.0298 1.5396 -69.2375 -69.1556 -72.6488 0.4137 -4.4076 -5.5604 1.1098 1.1917 -2.3015 0.4137 -4.4076 -5.5604 13.0328 -21.7607 0.2801 1.4464 -19.5096 -25.8978 24.1700 4.5564 4.5243 -12.4475 -1840.5421 -638.1011 -366.7528 62.0448 -115.1386 82.3404 -21.0970 -9.7153 -27.0185 -381.7719 -327.1442 -176.7591 -40.3326 0.1202 18.3857 0 -593.5369418 7.602E-9 2.48E-5 0.8250984,0.8860305,-1.7111289,0.3075416,-3.2769445,-4.1340418 C01 [X(C8H15N1O3)] -0.5935289 -0.1203209 -0.0117274 @ -0.000018896 0.000008085 -0.000029174 -0.000006828 -0.000019255 -0.000049399 -0.000015214 -0.000061250 -0.000038626 0.000009044 -0.000043226 -0.000035674 -0.000013461 -0.000003778 0.000003319 -0.000004633 0.000029885 -0.000002645 0.000020795 0.000000059 0.000016949 -0.000005363 0.000024225 0.000003786 0.000025507 0.000021808 0.000025168 0.000005929 0.000025330 0.000022024 -0.000044907 -0.000016242 0.000058401 0.000035002 -0.000013410 0.000022921 -0.000006229 0.000006887 -0.000011125 -0.000004311 -0.000000197 -0.000005808 0.000018425 -0.000016348 0.000012482 0.000013487 -0.000013977 0.000007653 -0.000011030 0.000037038 0.000004280 -0.000011473 0.000040537 0.000009315 0.000013726 0.000023855 0.000026234 0.000033077 0.000008934 0.000034006 0.000019148 0.000016830 0.000020553 0.000017868 0.000039430 0.000030768 -0.000016783 -0.000016370 -0.000033097 -0.000040832 0.000016575 -0.000015873 -0.000014808 -0.000010145 -0.000031066 -0.000001146 -0.000070651 -0.000029380 0.000003905 -0.000014628 -0.000015993 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/CRV:8.3,12.1/rA:27OOO1NCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s4s5;s2s3s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266538 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/CRV:8.3,12.1/rA:27OOO1NCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s4s5;s2s3s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12022.inp" -scrdir="/scratch/" chk=000266538-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 000266538 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000627 0.000149 0.043703 0.011408 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.319420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.7084570025 150 348 150 47 47 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 27 27 27 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/CRV:8.3,12.1/rA:27OOO1NCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s4s5;s2s3s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.348877 0.000000 5.304268 2.319309 0.000000 3.553460 3.715153 2.837627 0.000000 2.415230 2.987514 3.497634 2.527791 0.000000 1.482661 4.315490 4.850157 3.037474 1.539240 0.000000 3.802531 3.738508 3.616643 3.041200 1.547184 2.535345 0.000000 2.495905 5.333844 6.025786 4.451362 2.552275 1.542758 2.970550 0.000000 4.308062 4.883918 5.088261 4.457878 2.562794 2.974364 1.547226 2.543447 0.000000 3.862985 5.796804 6.100352 4.763696 2.997386 2.550032 2.550775 1.547355 1.546479 0.000000 2.857460 2.435562 2.484778 1.469518 1.571035 2.535374 2.590561 3.926199 3.967567 4.439849 0.000000 4.176772 1.400599 1.253283 2.480320 2.534577 3.878969 3.098921 5.081436 4.518403 5.391694 1.531793 0.000000 2.593287 2.581158 3.793211 3.449602 1.108701 2.152510 2.186409 2.804135 2.836665 3.393660 2.175598 2.692690 0.000000 2.130186 4.909827 4.965199 2.637603 2.159830 1.111694 2.801888 2.189014 3.382321 2.830951 2.723669 4.180116 3.063087 0.000000 4.597903 3.327583 3.038846 3.398318 2.189056 3.497588 1.107780 3.974910 2.187462 3.510186 2.840522 2.755719 2.517353 3.810266 0.000000 4.153017 4.403321 3.737074 2.658540 2.174314 2.811100 1.108563 3.381784 2.180402 2.826183 2.790548 3.455315 3.092896 2.620597 1.781765 0.000000 2.777437 6.287305 6.953485 5.069828 3.509185 2.183390 3.977794 1.109824 3.509885 2.194125 4.715942 6.001328 3.807857 2.513926 5.025673 4.209650 0.000000 2.681230 5.168633 6.252775 5.069699 2.818719 2.165821 3.376134 1.108607 2.822854 2.189230 4.248148 5.212424 2.615341 3.091676 4.200201 4.058093 1.785546 0.000000 4.484405 4.704331 5.336148 5.091892 2.844999 3.388053 2.183601 2.820135 1.109596 2.179621 4.306546 4.662750 2.669135 4.066810 2.502850 3.094933 3.833408 2.646396 0.000000 5.367606 5.623459 5.519347 5.075977 3.518922 3.977847 2.187908 3.507230 1.107080 2.190822 4.771451 5.169354 3.846181 4.205202 2.523198 2.500071 4.356809 3.837096 1.780845 0.000000 4.215448 6.310271 6.250732 4.590103 3.405947 2.829734 2.828473 2.184924 2.180214 1.109531 4.618497 5.674491 4.073411 2.657815 3.835503 2.651668 2.510567 3.102406 3.092453 2.501043 0.000000 4.672301 6.674209 7.102004 5.870164 4.001981 3.507897 3.515269 2.187363 2.195559 1.106717 5.497110 6.387835 4.219676 3.839777 4.356849 3.839149 2.530788 2.514301 2.504555 2.542228 1.780442 0.000000 2.361505 2.611796 3.223583 2.114114 2.145697 2.657956 3.498180 4.110264 4.704530 4.958156 1.104992 2.151763 2.448271 2.956887 3.827051 3.764762 4.759092 4.317796 4.926548 5.620334 5.200538 5.970077 0.000000 0.989992 5.330817 6.221900 4.216793 3.286559 2.030459 4.542460 2.672361 4.871203 4.127084 3.745755 5.127504 3.513177 2.405455 5.431824 4.783354 2.536132 2.941729 5.097527 5.901095 4.379706 4.820394 3.223231 0.000000 3.795260 4.201912 3.356886 1.022958 3.343365 3.612523 4.040204 5.102564 5.418513 5.584203 2.102882 3.043116 4.181782 3.127342 4.401345 3.642774 5.582188 5.724064 6.034888 6.067392 5.361971 6.683768 2.286465 4.341559 0.000000 4.489562 3.928186 2.445344 1.026046 3.040789 3.785022 3.084845 5.059848 4.561925 5.087842 2.095012 2.550637 3.948935 3.363540 3.201474 2.536562 5.750635 5.691474 5.251581 4.982428 4.844538 6.179290 2.950058 5.176537 1.694284 0.000000 5.343258 0.996115 2.391978 4.438794 3.864700 5.261847 4.376379 6.219220 5.494505 6.557956 3.300312 1.968483 3.440557 5.831845 3.748097 5.028448 7.208505 6.017407 5.253430 6.114522 7.078647 7.399573 3.546407 6.325357 4.912334 4.474493 0.000000 C8H15NO3 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 0 158.09049999999996 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,4,1,2,3/CRV:8.3,12.1/rA:27OOO1NCCCCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s4s5;s2s3s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3840301 0.6105796 0.5353870 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= 5253 NPrTT= 26403 LenC2= 5017 LenP2D= 17444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.210992200433 -593.321495537466 -0.110503337032 -593.428554287997 -0.107058750531 -592.326444612671 1.102109675326 -593.398162738593 -1.071718125922 -593.534781554530 -0.136618815937 -593.536183784695 -0.001402230165 -593.536483262019 -0.000299477324 -593.536516219055 -0.000032957036 -593.536518285048 -0.000002065994 -593.536739872025 -0.000221586977 -593.536739951044 -0.000000079019 -593.536739988594 -0.000000037549 -593.536740150706 -0.000000162112 -593.536740154455 -0.000000003749 -593.536740154823 -0.000000000369 -593.536740154838 -0.000000000015 -593.536740154856 -0.000000000017 -593.536740155 18 5.906803462492e+02 -2.929697255295e+03 9.747717118881e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 1.00D+02 3.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 2.34D+01 1.44D+00. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 3.52D-02 3.29D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 1.33D-05 4.14D-04. 41 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 8.25D-10 2.36D-06. 4 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 6.01D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.452 5.050 96.756 0.115 -0.501 90.900 160.720 16.041 155.660 -5.300 -10.794 168.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1142.600S Sat Mar 3 21:36:50 2018 -18.81011 -18.76691 -18.75205 -13.97413 -10.03226 -9.93986 -9.93771 -9.89876 -9.89183 -9.89057 -9.88929 -9.88717 -1.01571 -0.93522 -0.91764 -0.80974 -0.74629 -0.68653 -0.65955 -0.63285 -0.55988 -0.54437 -0.52042 -0.49275 -0.46454 -0.44860 -0.43249 -0.41976 -0.41252 -0.39228 -0.38754 -0.37479 -0.36908 -0.35485 -0.34354 -0.32701 -0.32184 -0.31198 -0.29615 -0.28840 -0.27751 -0.27252 -0.26758 -0.25858 -0.23227 -0.21125 -0.18383 -0.04991 0.03646 0.04488 0.06486 0.08592 0.10724 0.11383 0.12176 0.12839 0.13386 0.14105 0.15221 0.15313 0.16842 0.17251 0.17949 0.18708 0.18987 0.19554 0.20607 0.20998 0.21845 0.22019 0.22545 0.24082 0.24805 0.27229 0.28699 0.29570 0.30828 0.31199 0.32485 0.33682 0.36606 0.36815 0.37623 0.38755 0.40729 0.42087 0.42858 0.45163 0.46020 0.46924 0.48330 0.49055 0.49316 0.50306 0.51262 0.52242 0.54457 0.58948 0.60218 0.60867 0.66442 0.68064 0.70596 0.73988 0.74591 0.77197 0.77833 0.81027 0.82259 0.83570 0.84885 0.86542 0.91290 0.92920 0.94133 0.96595 0.97175 1.00110 1.01315 1.05152 1.06631 1.08318 1.09445 1.11437 1.14563 1.16130 1.17412 1.20704 1.21986 1.26289 1.28325 1.38221 1.43335 1.46776 1.48940 1.62046 1.70732 1.75451 22.39843 22.50266 22.59164 22.60361 22.64943 22.67024 22.69169 22.70155 31.49019 41.45982 41.53289 41.54324 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 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.475967 -0.410346 -0.240207 -0.606779 -0.024073 -0.094839 -0.474253 -0.441400 -0.401743 -0.394317 -0.262513 0.121337 0.253385 0.226772 0.216815 0.219277 0.183170 0.213167 0.193156 0.200656 0.197052 0.201969 0.312721 0.335112 0.282991 0.292103 0.376753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.140855 -0.033593 -0.240207 -0.031684 0.229312 0.131932 -0.038161 -0.045063 -0.007931 0.004704 0.050208 0.121337 0.00000 5.85673884e-01 1.54233271e-01 6.14936652e-03 1.12452442e+02 5.04950978e+00 9.67559530e+01 1.15140299e-01 -5.00717336e-01 9.08999353e+01 -35.7750 -19.8396 -5.8200 -0.0007 -0.0003 0.0005 36.9652 57.0331 85.0917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8602 56.3575 85.0669 121.2004 146.7309 171.4842 193.3426 243.5051 278.6472 290.1880 310.1962 367.1826 396.8990 403.5633 424.7006 453.1402 531.0797 542.6444 603.6521 626.9527 682.6043 728.0869 784.5593 806.9023 837.8278 868.5741 876.1179 910.2213 947.2401 979.6034 1011.7680 1041.6654 1045.4816 1052.5538 1088.8458 1100.6101 1123.3830 1141.1858 1153.5555 1177.1918 1219.6421 1231.2409 1244.1219 1257.9595 1275.4962 1298.8877 1306.7033 1316.9754 1328.8321 1338.2052 1344.3711 1347.2086 1384.1308 1391.6718 1463.4342 1463.5660 1470.0957 1476.7548 1641.5442 1655.5288 2961.7567 2963.7006 2968.8801 2972.8844 2973.8552 3001.0651 3025.1658 3029.2174 3035.3081 3039.7930 3046.9448 3463.3058 3501.7411 3567.9867 3588.1043 4.8233 6.1747 3.4469 3.5584 1.7138 1.7241 4.2250 3.1777 1.1210 3.7356 1.7220 3.3716 3.4374 3.7085 3.4710 2.9036 2.3375 2.3377 3.3355 1.4746 1.5726 3.0753 2.2218 2.7833 1.6992 2.1650 2.4400 1.8633 2.3447 2.8108 2.8815 2.4884 1.4710 1.6973 1.3942 2.0445 2.4572 1.2064 2.0422 1.7927 1.3618 1.3264 1.3387 1.2879 1.7256 1.3497 1.2893 1.2759 1.4291 1.4455 1.5358 1.4567 1.4119 1.5703 1.0891 1.0948 1.0847 1.0944 3.7452 1.3050 1.0825 1.0604 1.0610 1.0622 1.0646 1.0847 1.0998 1.0974 1.0994 1.0847 1.1026 1.0460 1.0640 1.0662 1.0965 0.0039 0.0116 0.0147 0.0308 0.0217 0.0299 0.0931 0.1110 0.0513 0.1853 0.0976 0.2678 0.3190 0.3558 0.3689 0.3513 0.3884 0.4056 0.7161 0.3415 0.4317 0.9605 0.8058 1.0677 0.7027 0.9623 1.1035 0.9096 1.2395 1.5892 1.7379 1.5908 0.9473 1.1079 0.9739 1.4592 1.8270 0.9257 1.6012 1.4637 1.1935 1.1847 1.2209 1.2007 1.6541 1.3417 1.2970 1.3039 1.4868 1.5252 1.6354 1.5577 1.5937 1.7919 1.3742 1.3817 1.3812 1.4062 5.9461 2.1074 5.5949 5.4878 5.5102 5.5310 5.5471 5.7556 5.9301 5.9333 5.9680 5.9056 6.0309 7.3923 7.6872 7.9971 8.3176 0.2509 1.5645 1.2104 2.0605 10.5539 17.1327 1.2569 3.7976 124.1618 11.5639 0.2937 7.0064 12.0841 26.6584 6.3654 23.2771 16.0946 24.3562 4.5009 103.3202 264.7108 18.9747 0.6947 4.7620 8.9044 25.0286 2.8251 14.9960 7.2343 36.8220 41.0184 227.8980 5.6185 8.0012 2.7566 4.1783 6.5649 20.1031 23.8150 7.9713 17.3086 6.6506 1.7195 10.3110 16.7928 10.4539 8.1984 9.0566 2.6674 0.3803 1.6587 3.1058 2.8226 0.9158 8.4654 4.5307 17.5695 3.4154 268.9257 10.2374 11.3778 48.6402 31.8629 28.9694 34.1651 14.8155 46.0801 28.4196 39.4544 14.2081 104.1835 3.0357 14.2782 2.6058 9.4249 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.06 -0.18 -0.12 0.33 0.00 0.08 -0.14 -0.12 0.01 -0.11 0.05 0.00 -0.04 0.05 0.00 0.01 -0.06 0.04 0.00 0.13 -0.01 -0.01 -0.05 0.04 -0.01 0.13 0.03 0.03 0.05 0.01 -0.03 0.05 0.00 0.03 -0.03 -0.03 -0.11 0.05 0.02 0.11 -0.07 0.04 -0.04 0.20 0.08 0.07 0.13 -0.01 0.02 -0.11 -0.03 -0.09 -0.04 0.02 -0.09 0.14 0.06 0.02 0.20 0.04 0.11 0.05 0.03 0.02 0.06 0.05 -0.01 0.11 -0.07 -0.01 -0.22 -0.30 -0.26 0.08 0.26 -0.26 0.01 -0.12 0.36 -0.06 -0.10 -0.03 -0.04 0.22 -0.06 -0.05 -0.29 0.28 -0.08 -0.01 -0.19 0.10 0.01 -0.06 0.08 0.00 0.00 -0.03 0.09 -0.02 0.13 -0.03 0.03 -0.12 0.07 0.00 0.04 0.07 0.06 -0.10 0.02 -0.08 0.10 -0.03 0.06 -0.01 -0.04 -0.11 0.08 0.08 0.03 -0.03 0.08 -0.06 0.22 0.18 0.03 0.12 -0.02 0.07 -0.21 -0.12 0.00 -0.12 -0.02 -0.06 0.05 0.14 0.03 0.08 0.17 0.10 -0.11 0.05 0.08 -0.17 0.07 -0.03 0.19 -0.11 0.00 -0.11 -0.13 -0.27 0.15 0.06 -0.26 0.04 0.15 0.08 -0.11 -0.01 0.03 0.15 0.06 0.00 -0.04 0.09 -0.10 -0.07 -0.10 0.12 -0.01 0.00 0.00 0.09 0.02 -0.01 0.04 0.00 0.04 0.18 -0.05 -0.03 -0.15 -0.08 -0.03 0.05 0.01 -0.04 -0.19 -0.02 0.04 0.00 0.04 -0.02 -0.04 0.02 -0.07 0.09 0.14 -0.08 0.04 -0.06 0.04 0.35 0.13 0.15 0.18 0.01 -0.05 -0.25 -0.20 -0.01 -0.15 -0.24 -0.12 0.06 -0.04 0.00 0.10 0.23 -0.03 -0.21 -0.07 -0.07 -0.37 0.00 0.02 -0.06 0.04 -0.01 0.11 -0.10 0.14 -0.07 -0.11 0.14 0.02 0.12 -0.06 -0.07 -0.07 -0.01 0.18 -0.19 0.07 -0.01 -0.06 0.08 0.04 0.02 0.03 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