Gaussian 09 GINC-KIMIK2029 CBGUSER 000222004 EM64L-G09RevD.01 1-Dec-2017 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 186.14519999999993 0 1 AuxInfo=1/0/N:9,6,4,15,3,13,14,11,12,5,8,10,7,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:34O1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s2;s6;s8;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11061.inp" -scrdir="/scratch/" chk=000222004.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 000222004 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 16 14 12 12 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 1 1 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 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 1.0078250 1.0078250 0 2 0 0 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 7 8 29 4 5 16 17 6 18 19 7 20 21 9 22 23 10 24 25 26 27 28 11 12 13 30 14 31 15 32 15 33 34 1.2193 1.4053 1.4829 1.0135 1.5324 1.5343 1.1089 1.1099 1.5355 1.1069 1.1069 1.516 1.109 1.1094 1.5268 1.108 1.1079 1.5111 1.1126 1.1211 1.096 1.0959 1.0958 1.4006 1.4033 1.3988 1.0877 1.3961 1.0939 1.3979 1.0885 1.3997 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 7 7 8 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 1 1 2 2 2 2 10 10 24 6 6 6 26 26 27 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 29 29 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 2 5 5 10 24 25 24 25 25 26 27 28 27 28 28 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 119.9618 121.2536 115.6584 111.4908 110.5239 110.5804 109.5695 109.5012 104.97 111.1833 110.1516 110.1692 109.6815 109.7002 105.8146 110.6532 109.835 109.9389 110.6232 109.6049 106.0847 111.7082 109.8556 109.8712 109.7452 109.7451 105.7421 120.4715 124.9761 114.5119 111.3527 108.4243 108.8063 111.7509 109.8818 106.4618 111.1135 111.6607 111.6665 107.3646 107.3701 107.4331 120.6718 119.4031 119.9251 119.8818 120.3706 119.7471 119.9662 119.5131 120.5207 120.1837 119.8286 119.9876 120.1182 119.8833 119.9983 119.9247 120.0727 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 8 8 29 29 7 7 7 29 29 29 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 4 22 22 22 23 23 23 2 2 24 24 25 25 8 8 12 12 8 8 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 1 5 1 5 10 24 25 10 24 25 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 11 12 11 12 11 12 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 34 -7.8378 174.367 -166.9848 15.22 -91.0891 145.5704 30.1677 69.1801 -54.1605 -169.5632 179.8277 -58.3717 57.9912 57.7025 179.5031 -64.1339 -58.0949 63.7057 -179.9313 177.8086 -59.7717 56.5983 -59.5175 62.9022 179.2722 55.1105 177.5302 -66.0998 179.9681 57.9373 -57.9903 57.8942 -64.1366 179.9358 -57.923 -179.9538 64.1186 -7.8181 169.8627 -129.7763 47.9044 113.5896 -68.7296 179.9993 -60.1599 60.1475 -57.9064 61.9344 -177.7582 57.8853 177.7261 -61.9665 -105.5623 74.4057 15.8595 -164.1725 133.8107 -46.2213 -179.8541 -0.0997 0.178 179.9324 179.9453 -0.101 -0.0864 179.8673 -0.155 179.7922 -179.9109 0.0363 -0.0288 -179.8953 -179.982 0.1515 0.0399 179.9453 -179.9072 -0.0018 0.0522 -179.8533 179.9186 0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7125 LenP2D= 23010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00139 0.00223 0.00302 0.00330 0.00406 0.00608 0.00877 0.01508 0.01848 0.02089 0.02098 0.02106 0.02107 0.02112 0.02115 0.02127 0.02177 0.03460 0.03505 0.03549 0.03890 0.04589 0.04792 0.04822 0.04957 0.05050 0.05493 0.05560 0.05630 0.06424 0.08365 0.08415 0.08458 0.09535 0.10199 0.12189 0.12231 0.12248 0.13014 0.13780 0.15962 0.15981 0.15998 0.16001 0.16002 0.16005 0.16032 0.16053 0.16958 0.21282 0.21844 0.21961 0.21984 0.22013 0.22370 0.22780 0.23230 0.23722 0.24551 0.25364 0.26189 0.29058 0.29301 0.29478 0.30087 0.30931 0.31540 0.32177 0.32407 0.32694 0.32706 0.32766 0.32809 0.32851 0.32896 0.32949 0.33098 0.34145 0.34151 0.34333 0.34372 0.34806 0.34950 0.35005 0.35067 0.35293 0.41731 0.41835 0.44874 0.45454 0.45696 0.45873 0.46180 0.48487 0.81647 RFO step: Lambda=-6.19456943D-09. 1 2 0.00088737 0.00000063 0.00000024 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A55 A56 A57 A58 A59 A60 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 D81 D82 2.40046 2.62459 2.78429 1.93017 2.91765 2.92408 2.09531 2.09032 2.92153 2.09864 2.09901 2.89509 2.09411 2.09578 2.91764 2.09536 2.09595 2.88235 2.09282 2.09153 2.08913 2.09102 2.09121 2.67647 2.68184 2.67314 2.07403 2.66719 2.07211 2.67039 2.07095 2.67563 2.07105 2.07071 2.13848 2.07888 2.06501 1.96572 1.91401 1.92460 1.91031 1.88723 1.85873 1.97082 1.90825 1.91674 1.90479 1.90485 1.85476 1.95660 1.92768 1.89492 1.94084 1.87396 1.86618 1.97079 1.90349 1.90555 1.91331 1.91277 1.85425 2.13079 2.13632 2.01601 1.97372 1.91877 1.83358 1.91804 1.93838 1.87757 1.94606 1.93685 1.93761 1.88110 1.88129 1.87815 2.10630 2.10145 2.07529 2.10623 2.08661 2.09034 2.10397 2.08171 2.09749 2.09535 2.09270 2.09514 2.09787 2.09222 2.09309 2.08767 2.09778 2.09774 -0.01957 3.10990 -3.11695 0.01252 -2.09844 2.03382 0.01826 0.99927 -1.15165 3.11598 -3.14022 -1.01606 1.01264 1.01109 3.13524 -1.11924 -1.03035 1.09380 3.12251 3.01911 -1.08917 0.95178 -1.13011 1.04480 3.08574 0.88800 3.06290 -1.17934 3.13907 1.00745 -1.01171 1.01297 -1.11865 -3.13781 -1.00711 -3.13874 1.12529 -0.80119 2.35256 -2.96880 0.18496 1.27851 -1.85093 -3.13800 -1.04074 1.04716 -1.01190 1.08536 -3.10992 1.01683 3.11410 -1.08118 -2.23115 0.92889 -0.07982 3.08022 1.99564 -1.12750 -3.12074 0.01886 0.00267 -3.14091 3.12207 -0.01245 -0.00140 -3.13592 -0.00261 3.14137 3.14097 0.00177 0.00007 -3.13597 3.13452 -0.00152 0.00124 -3.14094 3.14044 -0.00174 0.00002 -3.14099 3.13606 -0.00495 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00000 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0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 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 -0.00004 0.00003 -0.00005 0.00000 0.00003 0.00005 -0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00021 -0.00014 0.00010 0.00018 -0.00017 -0.00012 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0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00003 0.00007 0.00000 -0.00006 -0.00006 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00017 -0.00012 0.00005 0.00009 -0.00026 -0.00020 -0.00022 -0.00048 -0.00042 -0.00044 -0.00066 -0.00068 -0.00068 -0.00070 -0.00072 -0.00072 -0.00075 -0.00077 -0.00078 -0.00051 -0.00051 -0.00046 -0.00049 -0.00049 -0.00044 -0.00046 -0.00045 -0.00040 -0.00059 -0.00057 -0.00057 -0.00054 -0.00053 -0.00053 -0.00056 -0.00055 -0.00054 0.00114 0.00110 0.00107 0.00102 0.00112 0.00107 -0.00044 -0.00040 -0.00041 -0.00044 -0.00040 -0.00041 -0.00045 -0.00041 -0.00042 0.00120 0.00114 0.00114 0.00108 0.00119 0.00113 -0.00010 -0.00009 -0.00004 -0.00002 0.00007 0.00004 0.00001 -0.00003 0.00007 0.00001 0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00005 -0.00008 -0.00005 -0.00002 0.00002 0.00005 0.00002 0.00002 -0.00001 2.40047 2.62456 2.78435 1.93018 2.91766 2.92404 2.09530 2.09031 2.92154 2.09863 2.09901 2.89520 2.09410 2.09579 2.91764 2.09536 2.09595 2.88233 2.09280 2.09153 2.08913 2.09102 2.09122 2.67648 2.68185 2.67314 2.07403 2.66718 2.07212 2.67039 2.07095 2.67564 2.07105 2.07072 2.13850 2.07881 2.06505 1.96572 1.91401 1.92459 1.91035 1.88716 1.85877 1.97080 1.90822 1.91676 1.90479 1.90487 1.85476 1.95664 1.92775 1.89492 1.94078 1.87390 1.86619 1.97082 1.90349 1.90554 1.91329 1.91277 1.85426 2.13079 2.13634 2.01599 1.97367 1.91876 1.83359 1.91803 1.93843 1.87759 1.94605 1.93687 1.93761 1.88113 1.88128 1.87814 2.10630 2.10147 2.07528 2.10625 2.08660 2.09033 2.10396 2.08167 2.09753 2.09533 2.09270 2.09515 2.09788 2.09221 2.09308 2.08767 2.09780 2.09772 -0.01974 3.10978 -3.11690 0.01262 -2.09870 2.03361 0.01804 0.99879 -1.15207 3.11554 -3.14087 -1.01675 1.01196 1.01039 3.13452 -1.11997 -1.03110 1.09303 3.12173 3.01859 -1.08967 0.95132 -1.13060 1.04431 3.08531 0.88754 3.06246 -1.17974 3.13849 1.00688 -1.01228 1.01243 -1.11918 -3.13834 -1.00767 -3.13928 1.12475 -0.80005 2.35366 -2.96773 0.18598 1.27963 -1.84985 -3.13844 -1.04114 1.04676 -1.01234 1.08496 -3.11033 1.01639 3.11368 -1.08160 -2.22995 0.93003 -0.07868 3.08130 1.99683 -1.12638 -3.12084 0.01878 0.00264 -3.14093 3.12214 -0.01241 -0.00139 -3.13594 -0.00254 3.14138 3.14103 0.00176 0.00005 -3.13595 3.13454 -0.00147 0.00116 -3.14099 3.14042 -0.00172 0.00007 -3.14097 3.13607 -0.00497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004690 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.636063e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 7 8 29 4 5 16 17 6 18 19 7 20 21 9 22 23 10 24 25 26 27 28 11 12 13 30 14 31 15 32 15 33 34 1.2703 1.3889 1.4734 1.0214 1.544 1.5474 1.1088 1.1062 1.546 1.1106 1.1107 1.532 1.1082 1.109 1.5439 1.1088 1.1091 1.5253 1.1075 1.1068 1.1055 1.1065 1.1066 1.4163 1.4192 1.4146 1.0975 1.4114 1.0965 1.4131 1.0959 1.4159 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 7 7 8 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 9 9 22 1 1 2 2 2 2 10 10 24 6 6 6 26 26 27 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 29 29 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 2 5 5 10 24 25 24 25 25 26 27 28 27 28 28 11 12 12 13 30 30 14 31 31 15 32 32 15 33 33 14 34 34 122.5259 119.1108 118.3165 112.6276 109.6647 110.2714 109.4529 108.1301 106.4972 112.9194 109.3347 109.8211 109.1363 109.1396 106.2698 112.1051 110.448 108.571 111.2018 107.3698 106.9243 112.9179 109.0621 109.18 109.6248 109.5935 106.241 122.0853 122.4022 115.5086 113.0857 109.9377 105.0564 109.8957 111.0612 107.5769 111.5013 110.9735 111.0168 107.7792 107.79 107.6099 120.6821 120.4045 118.9052 120.6782 119.5542 119.7675 120.5484 119.2732 120.1771 120.0546 119.9027 120.0425 120.199 119.8751 119.9251 119.6144 120.194 120.1916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 8 8 29 29 7 7 7 29 29 29 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 4 22 22 22 23 23 23 2 2 24 24 25 25 8 8 12 12 8 8 11 11 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 1 5 1 5 10 24 25 10 24 25 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 11 12 11 12 11 12 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 34 14 34 13 34 13 -1.1214 178.1844 -178.5882 0.7176 -120.2319 116.5291 1.0464 57.254 -65.985 178.5324 -179.9211 -58.2162 58.02 57.931 179.6358 -64.128 -59.0346 62.6703 178.9065 172.9821 -62.4047 54.5327 -64.7505 59.8626 176.8001 50.8784 175.4915 -67.571 179.8557 57.7226 -57.9667 58.039 -64.0941 -179.7833 -57.7033 -179.8364 64.4744 -45.905 134.7916 -170.0994 10.5971 73.253 -106.0504 -179.7943 -59.6299 59.9981 -57.9777 62.1868 -178.1853 58.2603 178.4247 -61.9473 -127.8355 53.2216 -4.5733 176.4838 114.3417 -64.6012 -178.8054 1.0807 0.1531 -179.9608 178.8812 -0.7132 -0.0803 -179.6747 -0.1497 179.9872 179.9644 0.1014 0.0041 -179.6778 179.5948 -0.087 0.071 -179.9623 179.9339 -0.0995 0.0011 -179.9655 179.6828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 186.14519999999993 AuxInfo=1/0/N:9,6,4,15,3,13,14,11,12,5,8,10,7,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:34O1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s2;s6;s8;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280201 0.000000 2.795256 3.778992 0.000000 4.313641 4.986131 1.532360 0.000000 2.429844 2.457760 1.534340 2.534765 0.000000 5.185998 6.284533 2.531081 1.535501 3.898095 0.000000 1.219326 1.405253 2.508625 3.873837 1.515974 5.039432 0.000000 2.778615 1.482941 5.008091 6.337346 3.844471 7.539084 2.501070 0.000000 6.638173 7.517777 3.892428 2.534420 5.069135 1.526827 6.365672 8.851385 0.000000 3.504380 2.472768 5.715756 6.992463 4.560554 8.194544 3.317869 1.511150 9.476733 0.000000 4.864283 3.449661 6.892581 8.061549 5.606974 9.351473 4.520193 2.530768 10.554421 1.400641 0.000000 3.330821 3.162646 5.550314 6.842809 4.661143 7.892444 3.462223 2.516972 9.204051 1.403325 2.427389 0.000000 5.814641 4.641193 7.774496 8.887058 6.555476 10.141472 5.549566 3.813258 11.307317 2.422956 1.398816 2.797626 0.000000 4.610256 4.430414 6.614145 7.798509 5.766764 8.814998 4.727646 3.802747 10.059032 2.423992 2.799416 1.396133 2.421857 0.000000 5.712461 5.041651 7.654533 8.770650 6.626033 9.900256 5.637150 4.310530 11.081026 2.799447 2.424226 2.422728 1.397855 1.399727 0.000000 2.784393 4.007293 1.108911 2.183878 2.173403 2.769486 2.748844 5.112527 4.193769 6.029769 7.267861 5.942000 8.257248 7.118519 8.193910 0.000000 2.634982 4.078931 1.109855 2.185308 2.173228 2.773860 2.713001 5.117402 4.196840 5.608153 6.849417 5.174696 7.593916 6.127782 7.281304 1.759912 0.000000 4.717459 5.167998 2.177657 1.106946 2.773407 2.174394 4.166112 6.535137 2.764594 6.985318 7.954421 6.774008 8.650142 7.578993 8.481555 3.101332 2.551584 0.000000 4.801958 5.107938 2.177834 1.106883 2.770634 2.174588 4.187343 6.528179 2.765088 7.326074 8.314822 7.376403 9.236133 8.400556 9.276333 2.553314 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8.867303 0.000000 3.980157 2.501940 6.100716 7.364882 4.800384 8.665594 3.596815 1.525275 9.936994 0.000000 5.293479 3.651136 7.324930 8.579429 6.044367 9.869824 4.882938 2.556780 11.135526 1.416327 0.000000 4.131871 3.050919 6.249771 7.383443 4.844576 8.761484 3.812275 2.555686 9.941815 1.419166 2.441952 0.000000 6.426956 4.835212 8.469950 9.646079 7.094884 11.005891 6.020047 3.859669 12.209375 2.459958 1.414565 2.824150 0.000000 5.505101 4.395166 7.554555 8.594717 6.100038 10.019090 5.184667 3.855481 11.126473 2.458103 2.821244 1.411415 2.445209 0.000000 6.519005 5.139220 8.573622 9.655979 7.121927 11.076369 6.148565 4.370058 12.208245 2.844925 2.449512 2.450965 1.413110 1.415885 0.000000 3.275941 3.733358 1.108789 2.182975 2.183228 2.808053 2.838562 4.909348 4.249007 6.209263 7.314899 6.598649 8.556590 7.948481 8.838255 0.000000 2.629661 4.024099 1.106150 2.188788 2.164048 2.825082 2.707066 5.109987 4.262455 6.284302 7.574340 6.362283 8.719620 7.685355 8.771548 1.774697 0.000000 4.615045 5.271211 2.180024 1.110551 2.801121 2.179249 4.183179 6.642694 2.801805 7.515600 8.794204 7.321694 9.754861 8.446166 9.602674 3.097860 2.538286 0.000000 5.010219 5.043043 2.186453 1.110747 2.807277 2.179438 4.263470 6.481293 2.799291 7.441065 8.559220 7.514386 9.594898 8.670811 9.647816 2.547752 3.105545 1.777150 0.000000 3.351259 2.549150 2.195542 2.851592 1.108154 4.284658 2.191585 4.021074 5.320004 4.846461 5.941966 4.991151 6.960430 6.163757 7.059299 2.527533 3.090632 3.191416 2.634790 0.000000 2.843811 3.079420 2.171946 2.760519 1.109038 4.211087 2.142781 4.396204 5.220788 5.070891 6.382559 4.795220 7.277861 5.929506 7.086543 3.089528 2.531004 2.528208 3.075757 1.781433 0.000000 5.213539 6.438783 2.797497 2.176998 4.238987 1.108814 5.210190 7.622194 2.182474 8.806317 10.067143 8.853912 11.211395 10.131172 11.243522 3.123327 2.592561 2.530060 3.092304 4.809076 4.412543 0.000000 5.563702 6.252818 2.801396 2.178762 4.243201 1.109130 5.273619 7.480700 2.182306 8.742123 9.862063 9.013479 11.072352 10.319125 11.282135 2.576889 3.146939 3.093456 2.534730 4.460754 4.748027 1.774132 0.000000 3.576720 2.123720 5.391864 6.789167 4.472960 7.864716 3.208240 1.107471 9.247263 2.168559 2.632345 3.463172 4.044671 4.626136 4.861680 5.123830 5.623569 7.245266 6.857593 4.487240 5.175178 8.032376 7.683201 0.000000 2.327308 2.059875 4.920603 6.390013 4.029003 7.449970 2.509832 1.106792 8.873950 2.182838 3.253836 2.908044 4.474902 4.226699 4.868694 4.921969 4.837052 6.661589 6.718215 4.456656 4.501412 7.402624 7.451444 1.786559 0.000000 7.562815 8.395934 4.773392 3.538858 6.087779 2.203895 7.321678 9.704635 1.105519 10.844296 12.039089 10.896144 13.155577 12.113518 13.192798 4.936021 4.951388 3.816959 3.816908 6.304826 6.214314 2.529647 2.531098 10.034888 9.650954 0.000000 6.971280 7.755930 4.277450 2.840689 5.303554 2.197991 6.660508 9.125184 1.106521 10.086860 11.339260 9.934856 12.333937 11.051495 12.205415 4.812426 4.482374 2.613529 3.158917 5.547423 5.141514 2.549233 3.108516 9.621325 9.105920 1.787069 0.000000 7.240057 7.603302 4.281619 2.844271 5.309235 2.198615 6.712459 9.008412 1.106620 10.032697 11.158577 10.080700 12.209261 11.227808 12.243840 4.475908 4.827526 3.168018 2.614680 5.248939 5.436635 3.108953 2.548055 9.331516 9.147510 1.787273 1.786030 0.000000 3.229736 1.021404 3.891495 4.965199 2.592368 6.303357 2.086271 2.154489 7.475143 2.818736 3.760338 3.342746 4.848646 4.528135 5.169820 3.923511 4.474614 5.292904 4.822706 2.224586 3.188670 6.686575 6.321450 2.566147 2.985648 8.409232 7.733948 7.420786 0.000000 5.609228 3.914506 7.527803 8.823380 6.372214 10.030690 5.195218 2.759263 11.333126 2.178074 1.097527 3.437456 2.178797 3.918768 3.442105 7.354470 7.813861 9.166226 8.766830 6.212359 6.873191 10.256852 9.900924 2.369447 3.474994 12.190484 11.638165 11.325636 3.998014 0.000000 3.455404 2.853447 5.538259 6.623575 4.165018 7.990440 3.224602 2.750843 9.146717 2.176741 3.434129 1.096514 3.920647 2.179530 3.445361 6.026358 5.564458 6.465071 6.853843 4.482700 3.958785 8.020095 8.336085 3.818111 2.869780 10.096803 9.071316 9.356110 3.270394 4.341295 0.000000 7.414701 5.753911 9.416702 10.594789 8.063925 11.940914 6.995090 4.734399 13.145257 3.449937 2.178909 3.920041 1.095899 3.440044 2.179103 9.432552 9.699661 10.748990 10.493958 7.863946 8.298863 12.177586 11.953016 4.724030 5.365251 14.084983 13.308048 13.103892 5.706392 2.505806 5.016534 0.000000 5.953803 5.091373 7.915917 8.845286 6.461193 10.285555 5.685839 4.730224 11.312917 3.448883 3.917183 2.175821 3.438851 1.095950 2.180381 8.437903 7.998374 8.560063 8.955996 6.581853 6.104630 10.362829 10.692279 5.594652 4.995479 12.316241 11.130780 11.442883 5.221716 5.014708 2.508512 4.346770 0.000000 7.555046 6.204161 9.581238 10.610098 8.105504 12.055412 7.190228 5.465814 13.142668 3.940700 3.443608 3.444069 2.180625 2.183099 1.095775 9.882783 9.781506 10.501759 10.579383 8.018709 7.998308 12.229142 12.296093 5.937012 5.942671 14.145962 13.094913 13.160589 6.187150 4.348064 4.351158 2.512862 2.513683 0.000000 2.0291858 0.1587632 0.1554861 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= 180 180 180 180 180 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 6947 LenP2D= 22391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.00D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.554107989264 -635.571073700898 -0.016965711634 -635.787284420235 -0.216210719337 -635.079518692129 0.707765728106 -635.844197996610 -0.764679304481 -635.911501783004 -0.067303786394 -635.913162959682 -0.001661176677 -635.913260497867 -0.000097538186 -635.913281455686 -0.000020957818 -635.913297370105 -0.000015914419 -635.913297450041 -0.000000079936 -635.913297812194 -0.000000362153 -635.913297998039 -0.000000185846 -635.913298032599 -0.000000034559 -635.913298034893 -0.000000002294 -635.913298034979 -0.000000000086 -635.913298034992 -0.000000000013 -635.913298035 17 6.331281058535e+02 -3.318941170824e+03 1.130126460415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33520800e-01 8.21220795e-02 1.25740077e+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 32 33 34 8 7 6 6 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 1 1 0.000256894 -0.011209006 -0.068655555 0.002203557 -0.000219099 -0.013391810 0.001731591 -0.000986379 -0.000469448 0.000096452 0.000174180 -0.004977292 -0.005863835 -0.001839177 0.001510507 -0.000647596 -0.000191994 -0.000316424 0.010825972 0.019408908 0.067124421 -0.002821305 0.011617651 -0.006472000 -0.005691883 -0.001904838 -0.002495076 -0.003496394 0.011801574 -0.001720148 0.002143031 0.002553215 0.002673056 -0.007591243 -0.002889952 -0.007388741 0.008342612 0.000132817 0.007568320 -0.002108214 -0.008299705 -0.005081509 0.006737943 -0.008176153 0.001046212 -0.000358127 -0.000215755 0.001834329 -0.000637426 0.000848399 0.002413245 0.000653695 -0.002308730 0.000405550 -0.001125412 0.002179102 0.000485835 0.001689320 0.000246926 -0.000666417 0.000489654 -0.000588485 -0.000437671 0.001166864 -0.000572845 0.000373732 0.000575369 0.001199685 0.000328479 -0.000707115 -0.004445105 0.000259093 -0.003410473 -0.003242890 0.011178183 -0.005669860 -0.001879423 -0.003367412 0.002244932 -0.005308443 0.003851076 -0.001423159 0.005581453 0.003885683 -0.004765446 -0.000126930 0.007693133 0.000473505 0.005876605 0.002766365 -0.000543402 0.000768071 -0.000970763 0.004193956 -0.000046399 0.003222640 -0.000507547 -0.003909256 -0.002712797 0.003543088 -0.004028019 0.000503204 0.068655555 0.010618069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -635.922925949478 -635.923008171867 -0.000082222389 -635.923008251410 -0.000000079543 -635.922994155686 0.000014095724 -635.922992153261 0.000002002425 -635.922994437545 -0.000002284284 -635.922994459877 -0.000000022332 -635.922994492314 -0.000000032437 -635.922994492525 -0.000000000211 -635.922994492571 -0.000000000046 -635.922994492564 0.000000000007 -635.922994493 11 6.325477922219e+02 -3.271563146746e+03 1.106667068488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51609 0.25743 0.51599 0.25722 0.51580 0.25474 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 32 33 34 O N C C 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 H H -0.272335 -0.376726 -0.361697 -0.336430 -0.541354 -0.356360 0.252834 -0.520911 -0.693977 0.487517 -0.443857 -0.368292 -0.217472 -0.226035 -0.241345 0.197097 0.237211 0.185363 0.182894 0.204413 0.228691 0.200458 0.195207 0.224361 0.266471 0.217021 0.210095 0.208099 0.297289 0.231183 0.247854 0.226482 0.226791 0.229460 0.00000 2.32717079e-01 -3.51193793e-02 1.41811208e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5915 -0.0893 3.6045 3.6538 -83.7766 -85.6695 -98.7050 0.8971 0.5196 3.4367 5.6071 3.7142 -9.3213 0.8971 0.5196 3.4367 85.0914 6.0576 2.4034 34.4005 0.6201 14.8969 11.6464 4.8198 -4.0437 1.2584 -8437.4495 -491.9555 -386.9332 -101.5199 80.9188 -32.5153 36.0635 -160.7000 31.7746 -1465.7336 -1550.6872 -156.1405 35.5137 -34.2851 6.3265 0 -635.9229945 3.793E-9 7.278E-6 4.1687489,2.7614437,-6.9301926,0.6670084,0.3863462,2.5550692 C01 [X(C13H19N1O1)] 0.2327171 -0.0351194 1.4181121 @ -0.000004864 0.000004838 -0.000016747 -0.000003776 0.000006870 -0.000005431 0.000001075 0.000004730 -0.000005950 -0.000001708 0.000000669 0.000000978 -0.000030828 0.000003385 0.000019647 0.000001002 0.000001948 0.000003470 0.000031053 -0.000009212 0.000018313 0.000017311 0.000007504 -0.000007674 -0.000003869 -0.000004766 -0.000006807 -0.000023486 0.000001729 -0.000002058 0.000007547 -0.000003799 0.000002690 0.000010567 -0.000008600 -0.000005033 -0.000001662 0.000007087 0.000004012 0.000001434 0.000005842 0.000007073 0.000001796 -0.000000847 -0.000001968 -0.000004026 -0.000001411 0.000000616 0.000005727 -0.000009342 0.000001102 0.000000804 0.000000367 0.000000970 0.000003260 0.000000958 0.000003129 0.000003779 0.000003366 -0.000003852 0.000002431 -0.000001404 -0.000004714 -0.000000427 -0.000003661 -0.000002116 -0.000001342 -0.000001282 -0.000000988 0.000001076 -0.000001770 -0.000008970 -0.000002565 -0.000003471 -0.000003026 0.000000101 0.000003414 0.000001635 0.000001045 -0.000002164 0.000002681 0.000000863 0.000000221 0.000005370 -0.000007371 -0.000010021 0.000002338 -0.000001047 0.000004239 -0.000003002 -0.000004168 0.000002877 0.000002742 0.000000070 0.000002967 -0.000000806 -0.000000330 -0.000001047 0.000001602 0.000000529 -0.000000216 0.000000772 186.14519999999993 AuxInfo=1/0/N:9,6,4,15,3,13,14,11,12,5,8,10,7,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:34O1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s2;s6;s8;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222004 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:9,6,4,15,3,13,14,11,12,5,8,10,7,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:34O1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s2;s6;s8;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1211.inp" -scrdir="/scratch/" chk=000222004-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 000222004 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 16 14 12 12 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 1 1 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 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 1.0078250 1.0078250 0 2 0 0 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 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 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| 0.000113 0.000029 0.101404 0.029429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.643759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.4253127514 188 436 188 56 56 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 34 34 34 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 0 0 0 186.14519999999993 AuxInfo=1/0/N:9,6,4,15,3,13,14,11,12,5,8,10,7,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:34O1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s2;s6;s8;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327403 0.000000 2.979532 3.676378 0.000000 4.426403 4.961337 1.543955 0.000000 2.458920 2.471574 1.547355 2.572243 0.000000 5.393900 6.219878 2.575475 1.546006 3.956019 0.000000 1.270267 1.388872 2.554506 3.930375 1.532016 5.126943 0.000000 2.860736 1.473385 4.951031 6.335383 3.867694 7.508261 2.510057 0.000000 6.813846 7.511136 3.955176 2.575447 5.147681 1.543948 6.467845 8.867302 0.000000 3.980156 2.501939 6.100715 7.364882 4.800384 8.665593 3.596814 1.525275 9.936993 0.000000 5.293479 3.651136 7.324929 8.579429 6.044367 9.869824 4.882938 2.556780 11.135526 1.416327 0.000000 4.131872 3.050919 6.249771 7.383443 4.844577 8.761485 3.812276 2.555686 9.941816 1.419166 2.441952 0.000000 6.426956 4.835212 8.469949 9.646080 7.094884 11.005891 6.020047 3.859669 12.209375 2.459959 1.414565 2.824150 0.000000 5.505102 4.395166 7.554555 8.594717 6.100038 10.019090 5.184668 3.855482 11.126473 2.458103 2.821244 1.411415 2.445209 0.000000 6.519005 5.139219 8.573621 9.655979 7.121926 11.076369 6.148564 4.370058 12.208244 2.844925 2.449512 2.450965 1.413110 1.415885 0.000000 3.275940 3.733358 1.108789 2.182975 2.183228 2.808053 2.838561 4.909348 4.249006 6.209263 7.314899 6.598649 8.556590 7.948481 8.838255 0.000000 2.629661 4.024099 1.106150 2.188788 2.164047 2.825082 2.707066 5.109987 4.262455 6.284301 7.574340 6.362283 8.719619 7.685355 8.771548 1.774697 0.000000 4.615045 5.271211 2.180024 1.110551 2.801121 2.179249 4.183179 6.642694 2.801805 7.515600 8.794204 7.321695 9.754861 8.446166 9.602674 3.097860 2.538286 0.000000 5.010219 5.043043 2.186453 1.110747 2.807277 2.179437 4.263469 6.481293 2.799290 7.441065 8.559220 7.514386 9.594898 8.670811 9.647816 2.547753 3.105544 1.777149 0.000000 3.351260 2.549151 2.195542 2.851592 1.108154 4.284658 2.191585 4.021075 5.320003 4.846461 5.941966 4.991152 6.960431 6.163758 7.059299 2.527533 3.090632 3.191415 2.634790 0.000000 2.843810 3.079420 2.171945 2.760520 1.109039 4.211088 2.142780 4.396204 5.220788 5.070890 6.382559 4.795221 7.277861 5.929506 7.086542 3.089528 2.531003 2.528208 3.075758 1.781433 0.000000 5.213539 6.438784 2.797497 2.176998 4.238987 1.108815 5.210190 7.622194 2.182474 8.806316 10.067143 8.853913 11.211396 10.131173 11.243522 3.123327 2.592561 2.530060 3.092304 4.809076 4.412543 0.000000 5.563701 6.252818 2.801397 2.178763 4.243201 1.109130 5.273619 7.480701 2.182306 8.742123 9.862062 9.013480 11.072353 10.319125 11.282135 2.576889 3.146939 3.093457 2.534730 4.460754 4.748027 1.774132 0.000000 3.576720 2.123720 5.391864 6.789167 4.472960 7.864716 3.208240 1.107470 9.247262 2.168559 2.632345 3.463173 4.044672 4.626136 4.861679 5.123830 5.623568 7.245265 6.857593 4.487240 5.175177 8.032376 7.683201 0.000000 2.327308 2.059875 4.920603 6.390013 4.029002 7.449971 2.509832 1.106792 8.873949 2.182838 3.253836 2.908044 4.474902 4.226700 4.868694 4.921969 4.837052 6.661589 6.718216 4.456657 4.501412 7.402624 7.451444 1.786559 0.000000 7.562814 8.395934 4.773392 3.538858 6.087778 2.203894 7.321677 9.704635 1.105519 10.844295 12.039088 10.896144 13.155576 12.113518 13.192797 4.936020 4.951388 3.816959 3.816907 6.304825 6.214314 2.529646 2.531098 10.034887 9.650954 0.000000 6.971279 7.755931 4.277450 2.840689 5.303554 2.197991 6.660508 9.125184 1.106521 10.086860 11.339260 9.934857 12.333937 11.051495 12.205415 4.812426 4.482374 2.613529 3.158916 5.547423 5.141514 2.549233 3.108516 9.621324 9.105920 1.787069 0.000000 7.240057 7.603303 4.281619 2.844271 5.309235 2.198615 6.712459 9.008413 1.106620 10.032697 11.158577 10.080701 12.209262 11.227808 12.243840 4.475908 4.827527 3.168018 2.614680 5.248939 5.436635 3.108954 2.548055 9.331516 9.147510 1.787273 1.786029 0.000000 3.229736 1.021403 3.891495 4.965200 2.592367 6.303357 2.086271 2.154489 7.475142 2.818736 3.760338 3.342746 4.848646 4.528135 5.169820 3.923510 4.474613 5.292904 4.822707 2.224586 3.188670 6.686575 6.321450 2.566146 2.985648 8.409231 7.733948 7.420786 0.000000 5.609228 3.914505 7.527803 8.823380 6.372213 10.030690 5.195218 2.759263 11.333125 2.178075 1.097527 3.437456 2.178798 3.918768 3.442105 7.354469 7.813861 9.166226 8.766830 6.212359 6.873191 10.256852 9.900923 2.369447 3.474994 12.190483 11.638164 11.325636 3.998014 0.000000 3.455405 2.853447 5.538259 6.623576 4.165018 7.990440 3.224602 2.750843 9.146717 2.176740 3.434128 1.096514 3.920646 2.179530 3.445360 6.026358 5.564458 6.465071 6.853843 4.482700 3.958785 8.020095 8.336085 3.818110 2.869780 10.096803 9.071316 9.356110 3.270394 4.341295 0.000000 7.414701 5.753911 9.416701 10.594790 8.063925 11.940914 6.995090 4.734399 13.145257 3.449937 2.178909 3.920040 1.095899 3.440044 2.179103 9.432552 9.699660 10.748990 10.493958 7.863946 8.298863 12.177586 11.953016 4.724030 5.365251 14.084982 13.308048 13.103892 5.706392 2.505806 5.016533 0.000000 5.953803 5.091373 7.915917 8.845286 6.461192 10.285555 5.685839 4.730224 11.312917 3.448883 3.917183 2.175820 3.438851 1.095950 2.180382 8.437902 7.998373 8.560062 8.955996 6.581853 6.104630 10.362829 10.692279 5.594652 4.995480 12.316240 11.130780 11.442883 5.221716 5.014708 2.508512 4.346771 0.000000 7.555046 6.204160 9.581238 10.610099 8.105504 12.055412 7.190228 5.465815 13.142668 3.940701 3.443608 3.444068 2.180625 2.183099 1.095776 9.882783 9.781506 10.501759 10.579384 8.018710 7.998309 12.229142 12.296093 5.937013 5.942671 14.145962 13.094914 13.160589 6.187151 4.348065 4.351157 2.512862 2.513683 0.000000 C13H19NO 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 0 0 0 186.14519999999993 AuxInfo=1/0/N:9,6,4,15,3,13,14,11,12,5,8,10,7,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,12.3,13.3,15.1/rA:34O1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s2s5;s2;s6;s8;s10;s10;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s2;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0291860 0.1587633 0.1554861 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= 8256 NPrTT= 41413 LenC2= 6947 LenP2D= 22391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.00D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.571683976212 -635.523428608421 0.048255367790 -635.774919736825 -0.251491128404 -635.689185907514 0.085733829311 -635.884743072733 -0.195557165219 -635.922204154275 -0.037461081542 -635.922586059631 -0.000381905356 -635.922830462863 -0.000244403232 -635.922858335532 -0.000027872670 -635.922860241238 -0.000001905706 -635.922960061425 -0.000099820187 -635.922960150625 -0.000000089199 -635.922960190637 -0.000000040013 -635.922960238739 -0.000000048102 -635.922960243078 -0.000000004339 -635.922960243240 -0.000000000161 -635.922960243276 -0.000000000036 -635.922960243272 0.000000000004 -635.922960243 18 6.325480197020e+02 -3.271563681502e+03 1.106667388805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209828. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 2.52D+02 7.26D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 6.19D+01 2.32D+00. 102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 2.23D-01 4.85D-02. 102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 3.37D-05 4.97D-04. 52 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.06D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 7.59D-13 7.57D-08. 1 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 5.32D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 464 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.303 5.192 130.846 -16.963 10.218 111.126 289.718 13.528 242.551 -48.921 28.394 217.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550S Fri Dec 1 07:45:10 2017 -18.72647 -14.02670 -9.99595 -9.93640 -9.91883 -9.91004 -9.90931 -9.90925 -9.90887 -9.90651 -9.90590 -9.88974 -9.88786 -9.88730 -9.87868 -0.93975 -0.84233 -0.77842 -0.72724 -0.70288 -0.68305 -0.67676 -0.63715 -0.60781 -0.55094 -0.54841 -0.53199 -0.52567 -0.51241 -0.46973 -0.44719 -0.42974 -0.41673 -0.41273 -0.40141 -0.39277 -0.37794 -0.37537 -0.36880 -0.36337 -0.35349 -0.34223 -0.33602 -0.32414 -0.31888 -0.30896 -0.30274 -0.30065 -0.28786 -0.28399 -0.27573 -0.27383 -0.23110 -0.22945 -0.21167 -0.19706 -0.04340 -0.04079 -0.01676 0.05462 0.08771 0.08940 0.09253 0.09532 0.10583 0.11345 0.12627 0.12869 0.13085 0.13799 0.14135 0.14915 0.15217 0.15548 0.16086 0.16626 0.17290 0.17547 0.18069 0.18438 0.19106 0.19597 0.21301 0.21403 0.22675 0.23036 0.23710 0.24328 0.24904 0.25608 0.26625 0.27525 0.27843 0.28138 0.29184 0.29573 0.30794 0.31358 0.32231 0.33243 0.33487 0.33944 0.34694 0.35368 0.35605 0.36665 0.37260 0.37923 0.38532 0.39975 0.40389 0.40594 0.41871 0.42552 0.42883 0.43769 0.44286 0.46351 0.46493 0.47758 0.48975 0.49587 0.50271 0.51123 0.52163 0.53915 0.58219 0.59458 0.61396 0.62642 0.63605 0.65717 0.68096 0.70373 0.73053 0.75062 0.77521 0.79803 0.82715 0.83532 0.86121 0.90165 0.90571 0.92721 0.93299 0.94674 0.95456 0.97701 0.99489 1.00024 1.01513 1.01597 1.03293 1.04796 1.07389 1.08467 1.09557 1.11410 1.13508 1.14640 1.15279 1.16549 1.18699 1.20682 1.21902 1.24844 1.27235 1.31395 1.34971 1.44993 1.47386 1.48463 1.70862 22.30351 22.42985 22.52726 22.53486 22.55332 22.59395 22.61461 22.63738 22.65573 22.66692 22.67862 22.68210 22.77285 31.48526 41.56862 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 32 33 34 O N C C 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 H H -0.272334 -0.376732 -0.361695 -0.336368 -0.541280 -0.356306 0.252785 -0.520814 -0.694013 0.487483 -0.443920 -0.368196 -0.217448 -0.226054 -0.241356 0.197090 0.237197 0.185349 0.182872 0.204391 0.228678 0.200438 0.195190 0.224351 0.266433 0.217030 0.210102 0.208102 0.297278 0.231182 0.247840 0.226468 0.226803 0.229453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.272334 -0.079454 0.072592 0.031853 -0.108211 0.039322 0.252785 -0.030031 -0.058779 0.487483 -0.212737 -0.120356 0.009020 0.000749 -0.011902 0.00000 2.78226122e-01 3.97079770e-01 -1.35326309e+00 2.06302613e+02 5.19237123e+00 1.30846461e+02 -1.69631839e+01 1.02184663e+01 1.11126176e+02 -17.1511 -9.4885 -4.5322 -1.1387 -0.0007 -0.0004 0.0004 19.0439 28.4283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2879 18.7210 28.2711 44.9165 48.8053 94.3659 102.3971 127.2515 176.4540 200.5474 223.1210 234.6645 272.8083 296.4726 358.5467 401.6017 403.1697 450.7638 499.7921 561.0353 603.1198 609.7028 618.5265 699.6233 705.1438 726.2863 752.6849 757.7082 807.9612 838.4936 853.9167 869.7968 902.1738 917.6602 953.2820 976.9170 990.1250 995.0293 999.0151 1013.3897 1026.2823 1043.4975 1067.1636 1077.5002 1087.2029 1109.3262 1115.9145 1172.0880 1187.0854 1192.5846 1212.9618 1213.8775 1233.1741 1241.5297 1264.2705 1284.3466 1290.5268 1309.1801 1321.6900 1343.4271 1352.8653 1355.1563 1386.0347 1389.2130 1441.0413 1445.5299 1464.6370 1467.4561 1469.8988 1477.9635 1479.3447 1480.5529 1486.2648 1487.8648 1595.1284 1613.0906 1615.6227 2949.6694 2968.6817 2969.6656 2971.3564 2981.4555 2983.2010 2993.4071 3020.4404 3025.7927 3041.3937 3058.2209 3068.3174 3071.2929 3114.5252 3123.5298 3135.4599 3146.0950 3163.3249 3550.7208 2.6633 4.0550 5.3439 4.2297 2.2063 2.7526 2.7766 1.9862 3.9687 4.0995 4.4454 1.1126 3.2633 3.4690 2.8337 2.9825 2.8291 2.9033 3.7664 1.7755 3.1581 2.2842 4.4061 4.0473 1.7996 1.0761 1.5027 1.3864 3.8619 1.3081 1.2493 2.6985 1.8813 1.4644 1.2672 1.3937 6.0051 1.3533 3.4188 2.5673 2.2158 3.2092 2.2366 2.3087 1.5591 1.8866 2.2973 1.0539 1.1370 1.6348 2.4553 1.4375 1.3133 1.3539 1.2974 1.0684 1.1733 1.3142 1.3494 1.4300 1.5633 1.5910 5.8907 1.2165 2.1463 1.1017 1.0687 1.2110 1.0734 1.0424 1.9687 1.0704 1.9006 1.0888 6.0764 6.2479 6.0510 1.0589 1.0581 1.0573 1.0393 1.0663 1.0612 1.0936 1.0984 1.1030 1.1004 1.1030 1.1010 1.0992 1.0873 1.0860 1.0913 1.0962 1.1015 1.0778 0.0003 0.0008 0.0025 0.0050 0.0031 0.0144 0.0172 0.0189 0.0728 0.0971 0.1304 0.0361 0.1431 0.1797 0.2146 0.2834 0.2709 0.3476 0.5543 0.3293 0.6768 0.5003 0.9932 1.1672 0.5272 0.3345 0.5016 0.4690 1.4854 0.5419 0.5367 1.2028 0.9022 0.7266 0.6785 0.7837 3.4686 0.7894 2.0103 1.5534 1.3750 2.0589 1.5007 1.5792 1.0858 1.3679 1.6855 0.8530 0.9440 1.3699 2.1284 1.2480 1.1767 1.2296 1.2218 1.0384 1.1513 1.3271 1.3888 1.5206 1.6857 1.7215 6.6676 1.3833 2.6260 1.3563 1.3508 1.5365 1.3664 1.3416 2.5385 1.3825 2.4736 1.4202 9.1093 9.5785 9.3059 5.4280 5.4942 5.4937 5.4061 5.5848 5.5646 5.7736 5.9041 5.9500 5.9973 6.0778 6.1070 6.1090 6.2140 6.2429 6.3209 6.3925 6.4942 8.0059 0.8086 0.6162 2.4518 2.0495 1.0476 2.4679 1.8719 0.3835 1.0998 3.2238 6.7602 0.0259 7.1797 4.3915 2.3823 8.5616 0.4584 5.1477 13.4980 52.1038 46.3187 28.2805 4.4990 0.8161 50.3219 10.6176 36.0894 13.2476 7.2796 3.9364 0.0821 9.1607 0.6988 3.3955 1.5941 0.1445 0.0821 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