Gaussian 09 GINC-KIMIK2019 CBGUSER 000285637 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,10,12,4,5,6,11,8,7,9,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s7;s8;s2s3;s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s10;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20078.inp" -scrdir="/scratch/" chk=000285637.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 000285637 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 14 9 27 11 5 6 11 5 7 15 16 17 18 8 19 20 8 9 10 12 13 21 14 13 22 23 24 25 26 1.3749 0.9899 1.2203 1.4893 1.4834 1.4182 1.5388 1.5008 1.1144 1.109 1.1163 1.1113 1.5141 1.1204 1.1119 1.4045 1.411 1.4027 1.4032 1.3983 1.0872 1.5012 1.3934 1.0878 1.0903 1.098 1.0976 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 5 5 5 7 7 15 3 3 3 4 4 17 3 3 3 8 8 19 4 4 8 6 6 7 1 1 7 8 8 13 2 2 3 9 9 13 10 10 12 11 11 11 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 27 6 11 11 7 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 8 9 9 7 10 10 7 12 12 13 21 21 3 14 14 13 22 22 12 23 23 24 25 26 25 26 26 112.3979 112.4989 116.9568 122.4887 112.1454 108.9413 109.2598 109.0245 110.9168 106.3681 110.7028 108.9805 108.2262 110.3888 110.9167 107.5319 113.5557 107.3489 110.7314 108.4546 110.496 105.8872 121.7314 120.7215 117.5329 121.044 118.3128 120.6115 123.1585 114.3123 122.5291 120.3951 120.1615 119.4433 119.048 122.5984 118.1164 118.4203 119.5638 122.0158 120.5106 119.8268 119.6625 112.1635 112.5623 109.5385 108.5173 106.8671 106.9029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 27 27 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 7 7 7 15 15 15 16 16 16 5 5 15 15 16 16 3 3 19 19 20 20 4 4 9 9 4 4 8 8 6 6 7 7 1 1 7 7 8 8 21 21 2 2 2 3 3 3 9 9 22 22 1 1 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 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 7 12 4 17 18 4 17 18 8 19 20 8 19 20 2 14 2 14 3 17 18 3 17 18 3 17 18 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 1 12 1 12 13 21 13 21 13 22 13 22 12 23 12 23 24 25 26 24 25 26 10 23 10 23 -0.8267 179.0812 -61.8791 176.5307 59.8742 87.7649 -33.8253 -150.4819 45.1585 -74.7083 170.1481 -102.5626 137.5706 22.427 15.1641 -170.2845 161.5541 -23.8944 47.2531 168.0105 -72.9053 -73.5275 47.2299 166.3142 170.6545 -68.5882 50.4961 -19.2444 162.1633 101.488 -77.1042 -141.7102 39.6975 -15.968 166.066 103.2688 -74.6972 -141.0838 40.9502 3.5949 -178.4857 -177.7698 0.1496 -1.5647 178.5349 179.7856 -0.1148 177.9668 -1.9235 -0.0083 -179.8987 -179.9719 0.086 -0.0634 179.9945 -0.1774 179.8732 179.7138 -0.2357 -114.9711 122.3043 3.5187 70.6833 -52.0412 -170.8268 0.2099 -179.8406 -179.8495 0.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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= 6105 NPrTT= 31209 LenC2= 5767 LenP2D= 19900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.92D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00307 0.00725 0.00867 0.01264 0.01472 0.01570 0.01606 0.01797 0.01998 0.02033 0.02081 0.02107 0.02123 0.02147 0.03322 0.03932 0.04435 0.04755 0.05513 0.06042 0.06774 0.07073 0.07590 0.08482 0.09061 0.09151 0.10023 0.10287 0.11869 0.15796 0.15901 0.15999 0.16003 0.16030 0.16232 0.16804 0.19485 0.20218 0.22105 0.23113 0.23598 0.24355 0.24706 0.24977 0.25241 0.27915 0.30174 0.30209 0.31257 0.31548 0.32055 0.32123 0.32415 0.32441 0.32480 0.32725 0.33324 0.33846 0.33945 0.34230 0.34804 0.34881 0.35098 0.35271 0.39488 0.40309 0.41206 0.44175 0.45247 0.46058 0.47271 0.49785 0.50861 0.87479 RFO step: Lambda=-4.99222254D-08. 1 2 0.00053326 0.00000033 0.00000152 0.00000150 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.66076 1.86962 2.40337 2.78527 2.77935 2.63550 2.91566 2.88392 2.09540 2.10018 2.08122 2.09465 2.89514 2.10330 2.08278 2.68214 2.69109 2.67542 2.66519 2.66748 2.07266 2.88954 2.66458 2.06689 2.06957 2.08971 2.08814 2.07801 1.94102 2.00127 2.08843 2.19348 1.93968 1.89747 1.88223 1.93187 1.93729 1.87314 1.91517 1.87517 1.90356 1.94662 1.91705 1.90541 1.96561 1.91700 1.91278 1.90136 1.90011 1.86412 2.11410 2.10644 2.06265 2.11610 2.06701 2.10007 2.12985 2.02811 2.12522 2.10085 2.08876 2.09357 2.11559 2.11799 2.04961 2.07882 2.07616 2.12819 2.09854 2.09675 2.08785 1.94867 1.95872 1.87400 1.88736 1.89334 1.90033 0.03689 -3.10535 -1.12272 3.04119 0.97796 2.01726 -0.10201 -2.16525 0.74645 -1.37602 2.86436 -2.39342 1.76729 -0.27551 -0.00535 3.13693 3.13444 -0.00647 0.86343 2.93921 -1.22904 -1.26700 0.80878 2.92371 2.99053 -1.21688 0.89806 -0.32947 2.80898 1.78085 -1.36388 -2.42418 0.71427 -0.16449 2.97878 1.96684 -1.17307 -2.28959 0.85368 -0.02194 3.11794 3.12272 -0.02059 0.02460 -3.11631 -3.12004 0.02223 -3.13703 0.00032 0.00622 -3.13961 3.13321 -0.00384 -0.00903 3.13710 0.00746 3.13963 -3.12988 0.00229 -1.99789 2.16294 0.07531 1.14301 -0.97935 -3.06697 -0.00607 -3.13828 3.13084 -0.00138 -0.00004 0.00000 -0.00006 0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 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 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 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 -0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.00009 0.00009 -0.00010 0.00011 -0.00006 0.00000 -0.00004 0.00003 -0.00004 -0.00004 0.00002 0.00005 -0.00004 -0.00005 -0.00005 -0.00001 -0.00006 -0.00004 -0.00011 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00015 -0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00008 -0.00006 0.00004 -0.00008 0.00004 -0.00008 -0.00007 0.00002 0.00016 0.00006 -0.00005 0.00004 -0.00002 -0.00001 -0.00002 0.00008 0.00002 -0.00010 -0.00006 -0.00002 0.00008 0.00003 -0.00010 0.00007 -0.00002 0.00002 -0.00001 0.00003 -0.00013 0.00010 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00007 -0.00080 -0.00071 0.00001 0.00011 -0.00006 -0.00100 -0.00090 -0.00107 -0.00011 -0.00009 -0.00005 0.00098 0.00100 0.00103 0.00078 0.00020 -0.00036 -0.00094 0.00004 -0.00001 0.00017 -0.00003 -0.00008 0.00010 -0.00005 -0.00010 0.00008 0.00010 -0.00011 0.00011 -0.00010 0.00017 -0.00003 0.00027 0.00015 0.00023 0.00011 0.00019 0.00006 -0.00028 -0.00015 -0.00008 0.00005 0.00024 0.00015 0.00004 -0.00005 0.00010 0.00013 -0.00002 0.00001 -0.00006 -0.00008 0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00023 -0.00026 -0.00022 0.00035 0.00032 0.00036 0.00000 -0.00005 0.00002 -0.00003 -0.00009 -0.00003 -0.00005 -0.00003 -0.00006 -0.00003 -0.00005 -0.00013 -0.00001 0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00009 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00007 -0.00002 0.00005 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00010 0.00011 0.00002 0.00001 -0.00007 -0.00001 0.00000 -0.00017 0.00018 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00013 0.00002 -0.00005 -0.00008 -0.00008 -0.00119 -0.00109 -0.00003 -0.00001 0.00007 -0.00046 -0.00044 -0.00036 -0.00014 -0.00036 -0.00019 0.00032 0.00010 0.00027 -0.00006 0.00008 -0.00055 -0.00040 0.00009 0.00000 -0.00007 0.00010 0.00000 -0.00007 0.00012 0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00020 0.00020 0.00032 0.00032 0.00038 0.00038 -0.00015 -0.00015 -0.00012 -0.00013 0.00014 0.00002 0.00011 0.00000 0.00017 0.00011 0.00017 0.00011 -0.00002 -0.00010 0.00009 0.00001 -0.00008 -0.00003 -0.00002 0.00003 0.00044 0.00038 0.00038 0.00030 0.00024 0.00024 -0.00005 -0.00009 0.00004 -0.00001 -0.00007 0.00001 -0.00004 0.00007 0.00003 -0.00013 0.00006 -0.00019 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00005 -0.00003 -0.00006 0.00000 -0.00003 -0.00005 -0.00020 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00008 -0.00005 0.00009 -0.00004 -0.00004 -0.00004 0.00000 0.00010 -0.00003 0.00002 -0.00004 -0.00006 0.00003 -0.00005 0.00003 0.00009 0.00006 -0.00005 -0.00013 0.00015 0.00004 -0.00008 0.00008 0.00001 -0.00010 -0.00005 -0.00001 0.00006 0.00008 -0.00018 0.00010 0.00000 0.00001 -0.00001 0.00008 -0.00016 0.00008 -0.00007 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00006 0.00019 0.00003 -0.00007 -0.00008 -0.00015 -0.00199 -0.00179 -0.00002 0.00010 0.00001 -0.00147 -0.00135 -0.00144 -0.00025 -0.00045 -0.00025 0.00130 0.00110 0.00130 0.00071 0.00028 -0.00091 -0.00134 0.00013 -0.00001 0.00010 0.00006 -0.00008 0.00003 0.00006 -0.00008 0.00003 0.00011 -0.00012 0.00010 -0.00013 0.00016 -0.00007 0.00047 0.00035 0.00056 0.00043 0.00057 0.00044 -0.00043 -0.00030 -0.00020 -0.00008 0.00038 0.00017 0.00015 -0.00005 0.00027 0.00024 0.00015 0.00011 -0.00008 -0.00018 0.00011 0.00001 -0.00009 0.00001 -0.00005 0.00005 0.00021 0.00012 0.00016 0.00065 0.00055 0.00060 -0.00004 -0.00014 0.00006 -0.00004 2.66069 1.86963 2.40333 2.78534 2.77938 2.63537 2.91572 2.88373 2.09539 2.10018 2.08124 2.09462 2.89513 2.10334 2.08282 2.68209 2.69106 2.67537 2.66518 2.66746 2.07261 2.88934 2.66455 2.06684 2.06956 2.08969 2.08813 2.07801 1.94110 2.00122 2.08852 2.19344 1.93964 1.89743 1.88223 1.93196 1.93726 1.87315 1.91513 1.87510 1.90359 1.94657 1.91708 1.90550 1.96568 1.91695 1.91265 1.90151 1.90016 1.86404 2.11418 2.10645 2.06255 2.11605 2.06701 2.10013 2.12993 2.02793 2.12532 2.10084 2.08877 2.09356 2.11566 2.11783 2.04969 2.07875 2.07621 2.12822 2.09856 2.09672 2.08787 1.94873 1.95891 1.87403 1.88729 1.89326 1.90018 0.03490 -3.10715 -1.12274 3.04129 0.97797 2.01579 -0.10336 -2.16668 0.74620 -1.37647 2.86411 -2.39212 1.76839 -0.27421 -0.00464 3.13721 3.13353 -0.00781 0.86356 2.93920 -1.22894 -1.26694 0.80870 2.92374 2.99059 -1.21695 0.89809 -0.32936 2.80886 1.78095 -1.36401 -2.42402 0.71420 -0.16402 2.97913 1.96740 -1.17264 -2.28902 0.85412 -0.02237 3.11764 3.12251 -0.02066 0.02498 -3.11614 -3.11989 0.02218 -3.13676 0.00055 0.00637 -3.13950 3.13312 -0.00402 -0.00892 3.13712 0.00737 3.13964 -3.12993 0.00233 -1.99768 2.16305 0.07548 1.14366 -0.97880 -3.06637 -0.00611 -3.13843 3.13090 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.002102 0.000533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048422e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 14 9 27 11 5 6 11 5 7 15 16 17 18 8 19 20 8 9 10 12 13 21 14 13 22 23 24 25 26 1.408 0.9894 1.2718 1.4739 1.4708 1.3946 1.5429 1.5261 1.1088 1.1114 1.1013 1.1084 1.532 1.113 1.1022 1.4193 1.4241 1.4158 1.4104 1.4116 1.0968 1.5291 1.41 1.0938 1.0952 1.1058 1.105 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 6 5 5 5 7 7 15 3 3 3 4 4 17 3 3 3 8 8 19 4 4 8 6 6 7 1 1 7 8 8 13 2 2 3 9 9 13 10 10 12 11 11 11 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 27 6 11 11 7 15 16 15 16 16 4 17 18 17 18 18 8 19 20 19 20 20 8 9 9 7 10 10 7 12 12 13 21 21 3 14 14 13 22 22 12 23 23 24 25 26 25 26 26 111.2124 114.6643 119.6582 125.6773 111.1354 108.7168 107.8438 110.6878 110.9987 107.323 109.731 107.4392 109.0662 111.5333 109.8386 109.172 112.6213 109.836 109.5944 108.9397 108.8686 106.8061 121.1288 120.6901 118.1809 121.2437 118.4312 120.3251 122.0316 116.2021 121.7663 120.3696 119.6771 119.9528 121.2141 121.3521 117.4337 119.1077 118.9553 121.9365 120.2377 120.1349 119.6253 111.6506 112.2265 107.3726 108.1375 108.4807 108.8808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 27 27 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 7 7 7 15 15 15 16 16 16 5 5 15 15 16 16 3 3 19 19 20 20 4 4 9 9 4 4 8 8 6 6 7 7 1 1 7 7 8 8 21 21 2 2 2 3 3 3 9 9 22 1 1 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 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 9 9 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 7 12 4 17 18 4 17 18 8 19 20 8 19 20 2 14 2 14 3 17 18 3 17 18 3 17 18 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 1 12 1 12 13 21 13 21 13 22 13 22 12 23 12 23 24 25 26 24 25 26 10 23 10 2.1135 -177.9236 -64.327 174.2475 56.0327 115.5806 -5.8449 -124.0596 42.7685 -78.8404 164.1156 -137.1326 101.2585 -15.7856 -0.3067 179.7328 179.5899 -0.3706 49.4708 168.4045 -70.4188 -72.594 46.3397 167.5164 171.3445 -69.7218 51.4549 -18.8772 160.9429 102.0353 -78.1446 -138.8953 40.9248 -9.4246 170.6716 112.6918 -67.212 -131.1839 48.9123 -1.257 178.6451 178.9185 -1.1794 1.4093 -178.5515 -178.7654 1.2738 -179.7387 0.0181 0.3566 -179.8866 179.5196 -0.2201 -0.5175 179.7429 0.4275 179.8873 -179.3287 0.1311 -114.4706 123.9272 4.315 65.4898 -56.1124 -175.7245 -0.3479 -179.8105 179.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,13,10,12,4,5,6,11,8,7,9,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s7;s8;s2s3;s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s10;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.144120 0.000000 5.159478 2.276189 0.000000 2.933234 3.451189 2.491187 0.000000 4.411415 2.716666 1.489252 1.538784 0.000000 4.988544 3.621894 1.483392 2.975765 2.471650 0.000000 2.450240 4.340443 2.857679 1.500788 2.522163 2.541300 0.000000 3.694846 4.396250 2.507595 2.538124 2.862369 1.514075 1.404475 0.000000 1.374946 5.588265 4.263989 2.531194 3.826696 3.813599 1.411007 2.407410 0.000000 4.143180 5.648120 3.783980 3.824190 4.255024 2.504905 2.438540 1.402699 2.771349 0.000000 5.897548 1.220266 1.418238 3.269539 2.478749 2.543992 3.777085 3.493369 5.096895 4.656903 0.000000 2.334141 6.634248 5.139948 3.835906 4.972384 4.328270 2.467664 2.815482 1.403231 2.423910 5.973572 0.000000 3.615647 6.643285 4.930234 4.325742 5.128147 3.800545 2.825373 2.430568 2.402467 1.398319 5.773358 1.393415 0.000000 6.830926 2.390880 2.504303 4.509687 3.850223 2.971540 4.643465 3.998978 5.871997 4.824813 1.501162 6.482488 6.016533 0.000000 3.151815 3.065944 2.847669 1.114366 2.173222 3.529300 2.141146 3.132433 2.948285 4.351531 3.130606 4.235008 4.789762 4.328638 0.000000 2.677877 4.275319 3.438742 1.108977 2.173351 3.916213 2.161151 3.374560 2.731726 4.547192 4.260208 4.104757 4.833626 5.573963 1.779934 0.000000 5.065832 2.326662 2.131963 2.193335 1.116254 3.425871 3.477019 3.927493 4.695993 5.328753 2.592561 5.932435 6.179516 4.083271 2.439119 2.578960 0.000000 4.709380 3.675043 2.118526 2.196333 1.111307 2.705887 2.901360 3.121877 4.109175 4.400219 3.344211 5.164593 5.268453 4.604278 3.097114 2.467201 1.796773 0.000000 5.501983 4.354640 2.108746 3.551848 2.821362 1.120363 3.144541 2.149787 4.339263 2.895319 3.334032 4.776033 4.174536 3.773619 4.314602 4.299216 3.773235 2.599169 0.000000 5.768451 3.885428 2.145833 3.912546 3.432393 1.111932 3.374588 2.169742 4.526990 2.695378 2.678771 4.825369 4.062040 2.491267 4.269451 4.923163 4.262441 3.756578 1.781474 0.000000 5.229795 6.038202 4.130879 4.699670 4.870364 2.696091 3.422638 2.163762 3.858478 1.087157 4.927769 3.403081 2.152148 4.813095 5.215574 5.485876 5.929529 4.958221 2.918789 2.513260 0.000000 2.524729 7.591152 6.193489 4.689339 5.932854 5.415871 3.441579 3.902914 2.158367 3.421519 6.993114 1.087777 2.175316 7.503693 5.012939 4.794727 6.845355 6.108042 5.839399 5.895780 4.316100 0.000000 4.485284 7.622777 5.895369 5.415985 6.183527 4.663172 3.915627 3.416358 3.394613 2.158843 6.700397 2.152680 1.090288 6.784588 5.856190 5.904694 7.245695 6.282188 4.954962 4.761828 2.475014 2.509803 0.000000 6.467355 3.097195 2.903934 4.544135 4.217746 2.942524 4.375417 3.646388 5.444755 4.240517 2.168544 5.879799 5.342680 1.097958 4.318194 5.649817 4.635732 4.996661 3.886337 2.283013 4.203860 6.859779 6.030107 0.000000 7.473849 3.138954 2.782794 5.103527 4.233329 3.005062 5.139975 4.277430 6.413233 4.987313 2.173179 6.927519 6.294518 1.097632 5.119223 6.141771 4.533221 4.768537 3.533289 2.356199 4.772651 7.983139 6.991693 1.782078 0.000000 7.591416 2.528477 3.414586 5.261487 4.618395 4.058134 5.545381 5.026550 6.733464 5.851493 2.139957 7.387902 6.984577 1.103560 4.901707 6.291216 4.630131 5.444453 4.849432 3.583414 5.846710 8.373240 7.740590 1.768188 1.768337 0.000000 0.989943 5.653350 4.897650 2.465387 3.947583 5.008862 2.537931 3.923724 1.976799 4.656580 5.578969 3.200290 4.370095 6.669934 2.606579 1.979785 4.431041 4.297236 5.528561 5.868120 5.732776 3.506042 5.319569 6.444898 7.354499 7.366315 0.000000 1.2863465 0.4777510 0.3908200 -9.94608 -9.93765 -9.91896 -9.91826 -9.91671 -9.90483 -9.89982 -9.89864 -9.89847 -0.98490 -0.97058 -0.86016 -0.78711 -0.72886 -0.70521 -0.68344 -0.66232 -0.62151 -0.59386 -0.56078 -0.53860 -0.50545 -0.47619 -0.45804 -0.44473 -0.42460 -0.42116 -0.41306 -0.40092 -0.39053 -0.38586 -0.36796 -0.36198 -0.35298 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0.02899 -0.00086 -0.01592 0.02018 -0.04272 -0.04259 0.03124 -0.03544 0.04043 0.07561 -0.00462 -0.00797 0.01728 -0.02304 -0.00783 0.04400 0.02118 0.11216 -1.10243 0.06729 -0.01246 -0.01740 -0.01727 0.26721 -0.47405 -0.33962 -0.12596 -0.23107 0.03518 -0.42503 0.04894 0.21195 0.08819 -0.19882 0.49841 -0.06899 0.24622 0.15259 -0.18771 -0.66226 -0.06741 0.00202 0.05596 0.12797 -0.29714 0.03207 0.39243 -0.58976 -0.16063 -0.47861 0.01104 -0.14575 0.00871 0.05071 0.26265 0.27136 0.30767 -0.11055 0.29721 -0.15004 -0.64815 -0.19042 -0.15836 -0.00978 -0.18883 -0.29094 0.29790 -0.26227 -0.07352 -0.14834 -0.09573 -0.01362 0.11391 0.05470 0.59331 0.12208 0.12517 0.08235 0.33798 0.32087 0.03572 0.11172 0.05583 -0.39959 -0.21502 -0.54921 0.13922 -0.10396 -0.07134 0.51138 -0.15090 -0.74747 -1.26217 1.85183 0.10513 -0.74278 -0.44494 -0.09409 0.06118 0.10342 -0.14728 0.46821 -0.86437 0.17461 -0.11930 0.20491 -0.71710 0.53673 -0.24968 -0.16032 -0.23759 0.40996 0.15822 -0.13480 0.28320 0.45642 0.01586 -0.00685 -0.01292 0.02745 0.04039 -0.04563 0.00251 0.00260 -0.00514 0.00626 -0.02638 0.00939 -0.01155 0.02102 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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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 1.13226 0.85947 0.94679 0.88972 1.18572 0.99320 1.29351 0.40358 0.20238 0.51020 1.13242 0.85927 0.96860 0.83945 1.14222 1.13505 1.13947 0.37396 0.26191 0.38788 1.15930 0.83100 0.82766 0.70805 1.02128 0.93491 1.09216 0.20674 0.07211 0.26376 1.17421 0.81419 0.71947 0.66029 0.88349 0.89394 0.91731 0.11020 0.15778 0.20692 1.17431 0.81423 0.72818 0.66352 0.89958 0.82056 0.91193 0.13052 0.11783 0.18003 1.17426 0.81413 0.72377 0.72918 0.85073 0.85750 0.94658 0.09317 0.13671 0.23072 1.17425 0.81390 0.74378 0.38173 0.89182 0.91038 0.83377 -0.04007 -0.04961 0.20168 1.17434 0.81382 0.75546 0.38716 0.89260 0.92519 0.79016 -0.08118 -0.14914 0.16183 1.17440 0.81386 0.77346 0.32378 0.93754 0.79718 0.82049 0.02538 0.01296 0.18115 1.17430 0.81407 0.74615 0.53769 0.90851 0.93014 0.81027 0.07481 0.17930 0.24353 1.17453 0.81416 0.79611 0.21613 0.80472 0.90938 0.78457 0.10299 0.04828 0.11283 1.17431 0.81410 0.74969 0.53388 0.92539 0.91235 0.80959 0.17617 0.04661 0.24041 1.17438 0.81413 0.75535 0.50888 0.91618 0.93229 0.77322 0.05029 0.06743 0.21545 1.17415 0.81429 0.72632 0.71049 0.93222 0.89557 0.92827 0.23972 0.17369 0.22173 0.50660 0.22303 0.51325 0.28546 0.50200 0.23021 0.51223 0.25849 0.50739 0.25419 0.51122 0.23974 0.52054 0.24426 0.51374 0.22813 0.51886 0.25009 0.50855 0.24915 0.50839 0.24787 0.50445 0.22924 0.48296 0.15956 0.7195 1.7521 1.3852 2.3466 -96.3899 -72.9594 -84.1287 -6.7517 -1.9848 -2.7467 -11.8972 11.5333 0.3640 -6.7517 -1.9848 -2.7467 45.7455 -15.1796 10.9527 12.8932 51.0870 6.2380 -1.8138 -3.2887 6.9054 4.8541 -2687.4818 -823.7237 -303.5603 -44.3376 -5.0122 -17.6239 5.9798 36.9708 -4.6674 -594.0073 -502.8882 -209.7245 -52.6448 1.4810 -9.6136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,10,12,4,5,6,11,8,7,9,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s7;s8;s2s3;s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s10;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680081 0.000000 5.156037 2.323995 0.000000 2.952316 3.830262 2.467472 0.000000 4.432707 2.789769 1.473903 1.542901 0.000000 5.048426 3.699511 1.470769 3.003043 2.478867 0.000000 2.477380 4.772573 2.845421 1.526103 2.531317 2.572419 0.000000 3.748080 4.727394 2.498742 2.565735 2.858172 1.532042 1.419325 0.000000 1.408014 6.107837 4.265177 2.564251 3.846323 3.861474 1.424062 2.439570 0.000000 4.213528 6.021238 3.796306 3.864775 4.257243 2.533165 2.459280 1.415774 2.806993 0.000000 6.259246 1.271808 1.394647 3.508085 2.480268 2.549668 4.074757 3.726722 5.456582 4.925516 0.000000 2.392743 7.161787 5.142864 3.870674 4.981329 4.368852 2.476239 2.837446 1.410356 2.446502 6.343580 0.000000 3.689669 7.117841 4.946673 4.371958 5.138078 3.840948 2.846075 2.453101 2.431473 1.411572 6.114174 1.410032 0.000000 7.256091 2.445242 2.499624 4.758953 3.867661 2.961376 4.969589 4.264542 6.287983 5.153703 1.529078 6.930612 6.436787 0.000000 3.176562 3.623746 2.810396 1.108840 2.169804 3.537838 2.180400 3.179401 3.007992 4.429566 3.484946 4.313863 4.884337 4.695153 0.000000 2.718466 4.577889 3.408122 1.111366 2.160218 3.943196 2.186247 3.393795 2.772172 4.574764 4.434524 4.139025 4.869464 5.774860 1.788444 0.000000 5.097160 2.271748 2.087651 2.200198 1.101334 3.395648 3.488522 3.914344 4.725340 5.324798 2.501925 5.950995 6.192165 4.024676 2.443459 2.578945 0.000000 4.704644 3.586952 2.113856 2.184030 1.108442 2.705650 2.866390 3.061765 4.079774 4.328202 3.220194 5.105749 5.198545 4.494726 3.082761 2.436704 1.800941 0.000000 5.651125 4.248173 2.124367 3.662360 2.901088 1.113020 3.237379 2.166307 4.448131 2.869553 3.150892 4.841451 4.190634 3.494884 4.386107 4.424071 3.802960 2.699461 0.000000 5.742211 3.931464 2.113095 3.861899 3.402474 1.102162 3.334032 2.157329 4.503495 2.738176 2.672112 4.821535 4.094516 2.485487 4.177509 4.884297 4.189774 3.756331 1.778469 0.000000 5.310126 6.333457 4.149297 4.742189 4.870237 2.716991 3.449917 2.178312 3.903776 1.096805 5.135693 3.439074 2.177505 5.074077 5.293479 5.513554 5.916055 4.884779 2.832094 2.602597 0.000000 2.579814 8.157319 6.200292 4.726963 5.947453 5.462420 3.454420 3.930807 2.163099 3.449579 7.387481 1.093750 2.194558 7.986432 5.095682 4.835390 6.873003 6.056201 5.916547 5.894800 4.358927 0.000000 4.562387 8.105728 5.922710 5.467105 6.197061 4.710735 3.941246 3.445333 3.424498 2.178107 7.048876 2.171243 1.095172 7.223388 5.960425 5.942583 7.261208 6.210506 4.958816 4.821412 2.509012 2.530086 0.000000 6.983093 3.148734 2.861362 4.812719 4.249967 3.005525 4.791654 4.043229 5.978840 4.760207 2.192860 6.494882 5.961853 1.105829 4.637363 5.899142 4.548628 4.968871 3.745903 2.268218 4.667950 7.510452 6.685368 0.000000 7.683590 3.204967 2.805822 5.228399 4.211782 2.890517 5.269665 4.339099 6.595729 5.068560 2.199400 7.106314 6.439427 1.104996 5.370669 6.211372 4.502887 4.593718 3.093433 2.347215 4.795591 8.186331 7.144108 1.790153 0.000000 8.129419 2.520676 3.387361 5.553550 4.612033 4.038056 5.931892 5.327644 7.248129 6.240407 2.133394 7.950837 7.503186 1.099635 5.363163 6.527316 4.536165 5.278214 4.527528 3.578739 6.154689 8.991851 8.290093 1.789683 1.793494 0.000000 0.989362 6.117773 4.853120 2.453586 3.952839 5.029287 2.537642 3.941777 1.992338 4.693745 5.866156 3.238939 4.417970 7.001279 2.561427 2.036806 4.449077 4.309563 5.663916 5.784849 5.776694 3.553674 5.373622 6.825473 7.508441 7.797174 0.000000 1.3739734 0.4350787 0.3516662 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= 162 162 163 163 163 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 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= 6105 NPrTT= 31209 LenC2= 5720 LenP2D= 19684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.16D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.077028775612 -631.059384681075 0.017644094537 -631.247878340587 -0.188493659512 -631.293277146069 -0.045398805482 -631.356270987271 -0.062993841202 -631.358698419889 -0.002427432618 -631.359045860768 -0.000347440879 -631.359152105262 -0.000106244494 -631.359154740075 -0.000002634813 -631.359134043703 0.000020696372 -631.359134385027 -0.000000341324 -631.359134390438 -0.000000005410 -631.359134528020 -0.000000137582 -631.359134534434 -0.000000006414 -631.359134535081 -0.000000000648 -631.359134535112 -0.000000000031 -631.359134535126 -0.000000000013 -631.359134535 17 6.287638071512e+02 -3.246514188549e+03 1.099226187961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83085286e-01 6.89338253e-01 5.44999294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004178695 -0.025795324 -0.005124602 -0.031781569 -0.059330860 -0.025160256 0.009747998 0.004197684 -0.010965170 -0.005277203 -0.007992055 -0.006768069 -0.011170090 -0.005582815 0.007407925 -0.011513835 0.003810347 0.013006594 0.004229379 0.002197424 -0.000335495 -0.004077104 0.005276532 0.001484474 0.004259457 0.009561864 0.000111592 -0.001437561 0.004638484 0.000816992 0.027057009 0.036943632 0.032965597 0.001443663 -0.000507706 -0.000342119 0.007270726 0.009979054 -0.000708436 -0.007359297 0.011933274 -0.008615362 -0.001149394 -0.000719291 0.003231239 -0.001711657 -0.001737800 0.002642590 0.005180565 0.008618633 -0.000550574 0.000807838 0.001797606 -0.003171366 -0.000194732 0.000176954 -0.005077280 0.001065114 -0.006655272 0.001745161 -0.002876558 0.005660086 0.001532995 0.003066709 -0.001806269 -0.001210942 0.002303327 0.002787491 -0.000544854 0.004216236 0.002880260 -0.001535100 0.001195291 0.003053584 0.004312384 0.001781763 -0.003639711 0.001380541 0.000745231 0.000254194 -0.000528461 0.059330860 0.011624315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.368963207421 -631.368985245197 -0.000022037776 -631.368984254213 0.000000990984 -631.368985473819 -0.000001219606 -631.368985487298 -0.000000013479 -631.368985499249 -0.000000011951 -631.368985499652 -0.000000000403 -631.368985499691 -0.000000000039 -631.368985499685 0.000000000006 -631.368985500 9 6.282800661257e+02 -3.217119882395e+03 1.084764945479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796634 -18.726654 -14.033823 -9.999077 -9.970831 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0.586074 0.598278 0.619876 0.659101 0.665398 0.670443 0.720713 0.728948 0.735463 0.751059 0.771314 0.800344 0.831910 0.854571 0.866768 0.896252 0.907831 0.927522 0.932357 0.944459 0.965295 0.983060 0.997912 1.022442 1.049505 1.063503 1.085323 1.108474 1.115254 1.133507 1.154132 1.164858 1.191532 1.203408 1.240404 1.282557 1.328053 1.424830 1.440109 1.481043 1.663582 1.712601 22.292932 22.404027 22.530415 22.555102 22.584947 22.608846 22.621209 22.651257 22.681249 22.701242 22.789623 31.485457 41.515453 41.556259 29.116849 29.117900 22.046434 15.959267 15.956019 15.956939 15.957662 15.954434 15.954185 15.956597 15.956003 15.954689 15.954526 15.955151 2.572163 2.387563 2.032887 1.598577 1.478512 1.634912 1.559691 1.647783 1.613835 1.517211 1.567772 1.639802 1.384526 1.598085 1.274965 1.143976 1.213235 1.466908 1.400156 1.151928 1.283204 1.138003 1.247008 1.284276 1.368282 1.369953 1.645212 1.953606 1.449680 1.837803 1.532228 1.731562 1.436973 1.196748 1.900842 2.069822 2.013684 1.433959 1.591175 2.081919 1.582915 1.154253 1.328260 1.576826 1.504574 1.546723 1.191561 1.248310 1.344184 1.330238 1.269740 1.119743 1.326105 1.642924 1.435310 1.248579 1.359960 1.546989 1.591373 1.512350 1.387235 1.488640 1.380428 1.407670 1.367358 1.392125 1.541883 1.415902 1.414666 1.454947 1.682670 1.751973 1.801912 1.843231 1.789538 1.683923 2.332016 1.894959 1.538274 1.487407 2.051930 1.862164 2.055589 1.964894 2.211595 2.088396 2.381109 1.729879 1.945179 1.823810 2.031532 2.827441 2.215510 2.563393 2.147226 1.811467 2.259759 2.090484 3.281016 2.407530 2.336950 2.582034 2.472335 2.466006 2.483703 2.510143 2.341022 2.514019 2.551808 2.745282 2.811140 2.934543 3.025005 2.891567 2.763075 3.063045 2.888117 2.911579 2.593799 2.842599 2.946773 2.671875 2.674660 2.730731 2.698867 2.655247 2.654729 2.812960 2.959922 3.026643 2.708128 2.635811 3.160578 2.991047 2.921241 3.323773 5.108685 5.076177 57.410264 57.406079 57.409630 57.404019 57.410436 57.392825 57.393007 57.394726 57.391498 57.393399 57.385489 80.073865 105.845610 105.845829 6.282800661257D+02 PT1721.700S 2018-03-28T18:47:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.416833 -0.240243 -0.116969 -0.537799 -0.440692 -0.556749 0.138378 0.329754 0.139807 -0.418780 0.236284 -0.382495 -0.207616 -0.816445 0.270372 0.201284 0.267783 0.229279 0.238420 0.249046 0.235198 0.258136 0.231059 0.242296 0.243737 0.266310 0.357478 0.00000 -9.95244 -9.93798 -9.92691 -9.92425 -9.92268 -9.91244 -9.90656 -9.90608 -9.90299 -0.97455 -0.94216 -0.86393 -0.78523 -0.72939 -0.70753 -0.68110 -0.66242 -0.62641 -0.59542 -0.55985 -0.53852 -0.50539 -0.48129 -0.45921 -0.44703 -0.42751 -0.42199 -0.41432 -0.39928 -0.39153 -0.38463 -0.36787 -0.36355 -0.35315 -0.34933 -0.34262 -0.33402 -0.32797 -0.31352 -0.30710 -0.29621 -0.29072 -0.22477 -0.20833 -0.19965 -0.19686 -0.04156 -0.03529 -0.01989 0.02436 0.06802 0.08056 0.08223 0.09065 0.10092 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79663 -18.72665 -14.03382 -9.99908 -9.97083 -9.95244 -9.93798 -9.92691 -9.92425 -9.92268 -9.91244 -9.90656 -9.90608 -9.90299 -0.97455 -0.94216 -0.86393 -0.78523 -0.72939 -0.70753 -0.68110 -0.66242 -0.62641 -0.59542 -0.55985 -0.53852 -0.50539 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0.51436 0.23334 0.51610 0.25429 0.51101 0.23534 0.51593 0.25409 0.50584 0.25713 0.50741 0.25582 0.50555 0.22430 0.48401 0.15531 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.426289 -0.288678 -0.118173 -0.529852 -0.430340 -0.511641 0.132099 0.315738 0.127508 -0.398477 0.223896 -0.369103 -0.211450 -0.794958 0.258608 0.207947 0.278198 0.228021 0.236777 0.252300 0.229613 0.253651 0.229985 0.237033 0.236764 0.270147 0.360675 0.00000 4.60079703e-01 8.56755669e-01 4.12256774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1694 2.1777 1.0479 2.6847 -101.1225 -73.2839 -83.8393 -7.4342 -1.5224 -1.2410 -15.0406 12.7979 2.2426 -7.4342 -1.5224 -1.2410 69.2542 -12.0039 6.9594 12.4466 64.6908 5.3842 -6.5390 -4.2957 3.9857 3.6278 -3152.0007 -843.9071 -218.4143 -56.3221 -4.5116 1.1818 7.4486 19.6836 -5.9300 -671.5341 -544.4867 -196.4309 -38.4563 0.9669 -5.8682 0 -631.3689855 6.21E-9 2.207E-5 -11.1822946,9.5149585,1.6673361,-5.5271568,-1.1318439,-0.9226632 C01 [X(C11H13N1O2)] 0.4600797 0.8567557 0.4122568 @ -0.000016581 0.000051299 -0.000027847 0.000013508 0.000061939 -0.000005675 -0.000072616 -0.000000180 0.000001933 0.000034712 0.000035997 -0.000004264 0.000029524 0.000013018 0.000009614 0.000041513 -0.000021778 -0.000016422 -0.000057335 -0.000029613 -0.000008783 0.000034300 0.000002015 -0.000005381 -0.000018478 -0.000019488 0.000019393 -0.000009843 -0.000002482 0.000007991 0.000022592 -0.000002980 -0.000026390 0.000033162 -0.000009958 -0.000000353 -0.000008168 -0.000015792 -0.000007615 0.000029906 -0.000068935 0.000044322 -0.000002569 -0.000003275 0.000002240 -0.000000122 0.000000804 0.000004627 -0.000010802 -0.000002328 -0.000000726 -0.000001347 -0.000005507 0.000001122 -0.000013165 0.000012048 0.000009128 -0.000008650 0.000007612 -0.000007906 0.000009031 -0.000013537 -0.000001491 -0.000011071 -0.000000131 0.000005414 -0.000002275 -0.000004322 0.000002886 -0.000006734 0.000000516 -0.000001636 -0.000010231 0.000013260 -0.000020870 -0.000005044 0.000014583 -0.000000445 0.000006782 -0.000012784 0.000027133 178.12319999999994 AuxInfo=1/0/N:14,13,10,12,4,5,6,11,8,7,9,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s7;s8;s2s3;s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s10;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000285637 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,10,12,4,5,6,11,8,7,9,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s7;s8;s2s3;s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s10;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20728.inp" -scrdir="/scratch/" chk=000285637-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 000285637 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000084 0.000026 0.026241 0.006603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.486207e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.7058933597 166 388 166 51 51 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,10,12,4,5,6,11,8,7,9,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s7;s8;s2s3;s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s10;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680081 0.000000 5.156036 2.323996 0.000000 2.952316 3.830261 2.467471 0.000000 4.432707 2.789769 1.473903 1.542901 0.000000 5.048426 3.699512 1.470769 3.003042 2.478867 0.000000 2.477380 4.772573 2.845421 1.526103 2.531317 2.572419 0.000000 3.748079 4.727394 2.498742 2.565735 2.858172 1.532042 1.419325 0.000000 1.408013 6.107838 4.265177 2.564252 3.846323 3.861475 1.424063 2.439570 0.000000 4.213528 6.021238 3.796305 3.864775 4.257243 2.533165 2.459280 1.415774 2.806994 0.000000 6.259246 1.271808 1.394647 3.508085 2.480268 2.549668 4.074757 3.726722 5.456582 4.925516 0.000000 2.392743 7.161786 5.142864 3.870674 4.981329 4.368852 2.476238 2.837445 1.410355 2.446502 6.343579 0.000000 3.689668 7.117842 4.946672 4.371958 5.138078 3.840948 2.846076 2.453102 2.431473 1.411573 6.114175 1.410032 0.000000 7.256090 2.445242 2.499624 4.758953 3.867660 2.961377 4.969588 4.264541 6.287983 5.153702 1.529077 6.930611 6.436787 0.000000 3.176562 3.623746 2.810397 1.108841 2.169805 3.537839 2.180400 3.179401 3.007992 4.429566 3.484947 4.313863 4.884337 4.695153 0.000000 2.718466 4.577889 3.408122 1.111366 2.160218 3.943196 2.186247 3.393794 2.772172 4.574763 4.434524 4.139024 4.869464 5.774859 1.788444 0.000000 5.097160 2.271748 2.087651 2.200198 1.101335 3.395648 3.488522 3.914344 4.725340 5.324798 2.501925 5.950995 6.192165 4.024676 2.443460 2.578946 0.000000 4.704644 3.586952 2.113856 2.184029 1.108441 2.705650 2.866390 3.061765 4.079775 4.328202 3.220194 5.105748 5.198545 4.494726 3.082761 2.436704 1.800941 0.000000 5.651125 4.248172 2.124366 3.662360 2.901087 1.113019 3.237379 2.166307 4.448132 2.869553 3.150892 4.841451 4.190634 3.494883 4.386107 4.424071 3.802960 2.699461 0.000000 5.742210 3.931465 2.113095 3.861898 3.402473 1.102161 3.334031 2.157328 4.503495 2.738175 2.672113 4.821535 4.094516 2.485487 4.177509 4.884297 4.189774 3.756331 1.778468 0.000000 5.310126 6.333457 4.149297 4.742189 4.870237 2.716991 3.449917 2.178312 3.903777 1.096805 5.135693 3.439074 2.177505 5.074077 5.293479 5.513554 5.916056 4.884780 2.832094 2.602597 0.000000 2.579814 8.157320 6.200292 4.726964 5.947453 5.462420 3.454421 3.930807 2.163100 3.449579 7.387481 1.093751 2.194559 7.986432 5.095682 4.835390 6.873004 6.056202 5.916548 5.894800 4.358928 0.000000 4.562387 8.105729 5.922710 5.467105 6.197061 4.710735 3.941246 3.445333 3.424499 2.178107 7.048876 2.171243 1.095172 7.223388 5.960425 5.942583 7.261208 6.210506 4.958816 4.821411 2.509012 2.530087 0.000000 6.983092 3.148735 2.861363 4.812719 4.249966 3.005525 4.791653 4.043229 5.978840 4.760206 2.192860 6.494881 5.961853 1.105829 4.637363 5.899142 4.548628 4.968870 3.745902 2.268218 4.667949 7.510452 6.685368 0.000000 7.683590 3.204967 2.805822 5.228399 4.211782 2.890517 5.269665 4.339099 6.595729 5.068560 2.199400 7.106314 6.439427 1.104997 5.370669 6.211372 4.502887 4.593717 3.093433 2.347216 4.795591 8.186331 7.144109 1.790153 0.000000 8.129419 2.520677 3.387362 5.553549 4.612033 4.038056 5.931892 5.327644 7.248129 6.240406 2.133394 7.950836 7.503186 1.099635 5.363163 6.527316 4.536165 5.278214 4.527527 3.578739 6.154689 8.991851 8.290093 1.789683 1.793494 0.000000 0.989362 6.117772 4.853120 2.453586 3.952839 5.029286 2.537642 3.941777 1.992338 4.693745 5.866156 3.238938 4.417970 7.001279 2.561426 2.036805 4.449077 4.309562 5.663915 5.784848 5.776695 3.553675 5.373622 6.825472 7.508441 7.797173 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,10,12,4,5,6,11,8,7,9,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s7;s8;s2s3;s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s10;s12;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3739735 0.4350787 0.3516662 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= 6105 NPrTT= 31209 LenC2= 5720 LenP2D= 19684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.16D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.089018950791 -631.014109746353 0.074909204438 -631.254105372199 -0.239995625846 -631.255962307057 -0.001856934858 -631.334914266314 -0.078951959257 -631.368143696973 -0.033229430660 -631.368711191366 -0.000567494392 -631.368959147004 -0.000247955638 -631.368969018728 -0.000009871724 -631.368983775636 -0.000014756908 -631.368982402015 0.000001373621 -631.368984162237 -0.000001760223 -631.368984163108 -0.000000000870 -631.368984196123 -0.000000033016 -631.368984198697 -0.000000002574 -631.368984198794 -0.000000000097 -631.368984198787 0.000000000008 -631.368984199 17 6.282800441156e+02 -3.217119748270e+03 1.084764826596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407255. 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= 13861 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= 6.98D-15 1.19D-09 XBig12= 2.71D+02 7.51D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 7.62D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 1.94D-01 4.56D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 6.34D-05 6.79D-04. 48 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 9.16D-09 1.02D-05. 4 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.05D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 8.38D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.023 4.937 140.268 -1.117 3.251 76.800 283.373 14.203 283.689 -4.688 18.687 127.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1302S 2018-03-28T18:52:43.000+02:00 -18.79664 -18.72665 -14.03383 -9.99908 -9.97083 -9.95244 -9.93798 -9.92691 -9.92425 -9.92268 -9.91245 -9.90656 -9.90608 -9.90299 -0.97455 -0.94216 -0.86393 -0.78523 -0.72939 -0.70753 -0.68110 -0.66242 -0.62641 -0.59542 -0.55985 -0.53853 -0.50539 -0.48129 -0.45921 -0.44703 -0.42751 -0.42199 -0.41432 -0.39928 -0.39153 -0.38463 -0.36787 -0.36355 -0.35315 -0.34933 -0.34263 -0.33402 -0.32797 -0.31352 -0.30711 -0.29621 -0.29072 -0.22477 -0.20833 -0.19966 -0.19686 -0.04156 -0.03529 -0.01989 0.02436 0.06802 0.08056 0.08223 0.09065 0.10092 0.11322 0.11646 0.12614 0.13534 0.13745 0.14152 0.14814 0.15906 0.16369 0.17108 0.17285 0.18693 0.19904 0.20737 0.21139 0.21724 0.22762 0.24168 0.25177 0.26110 0.26649 0.27823 0.28837 0.29430 0.30870 0.32423 0.32542 0.33598 0.33932 0.34838 0.35255 0.36731 0.37491 0.37977 0.38951 0.39912 0.40560 0.41419 0.42150 0.42737 0.44509 0.44732 0.46099 0.46572 0.47815 0.50263 0.51031 0.52607 0.54924 0.55137 0.58607 0.59827 0.61988 0.65910 0.66539 0.67044 0.72071 0.72895 0.73546 0.75106 0.77131 0.80035 0.83191 0.85457 0.86676 0.89625 0.90783 0.92752 0.93235 0.94446 0.96529 0.98306 0.99791 1.02243 1.04950 1.06351 1.08532 1.10847 1.11525 1.13351 1.15413 1.16486 1.19152 1.20341 1.24041 1.28255 1.32805 1.42483 1.44011 1.48104 1.66359 1.71260 22.29293 22.40403 22.53041 22.55510 22.58495 22.60885 22.62121 22.65126 22.68125 22.70124 22.78962 31.48545 41.51545 41.55626 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 N C C C C C C C C C C C H H H H H H H H H H H H H -0.426286 -0.288672 -0.118112 -0.529884 -0.430348 -0.511690 0.132166 0.315661 0.127500 -0.398484 0.223840 -0.369095 -0.211438 -0.794923 0.258610 0.207948 0.278218 0.228018 0.236794 0.252306 0.229627 0.253647 0.229985 0.237027 0.236765 0.270142 0.360677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.065609 -0.288672 -0.118112 -0.063325 0.075888 -0.022590 0.132166 0.315661 0.127500 -0.168857 0.223840 -0.115447 0.018547 -0.050990 0.00000 4.35117331e-01 8.75655152e-01 3.99446343e-01 1.66022728e+02 4.93740151e+00 1.40267794e+02 -1.11659407e+00 3.25059564e+00 7.68000902e+01 -6.9506 -0.0007 -0.0005 -0.0002 5.5158 9.4724 33.4066 72.1958 100.4190 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 33.2842 72.1430 100.4129 139.8250 183.0162 205.7724 230.7027 261.0423 272.6549 318.5547 333.4550 353.0872 412.7825 460.8197 471.1927 497.4675 525.2766 546.5596 569.2065 585.1252 619.0763 658.6169 706.5399 750.7412 779.4718 800.9630 880.0126 897.4394 928.7817 960.9886 970.1244 984.6599 1013.0144 1032.5108 1034.6586 1061.3411 1091.7439 1133.8331 1166.7430 1187.0217 1197.1654 1214.8288 1230.0413 1235.3581 1280.4560 1292.2691 1317.3652 1332.9938 1363.5145 1377.7878 1399.5226 1421.7842 1447.6380 1450.9294 1455.2203 1461.2676 1468.1738 1478.7707 1485.5999 1594.1924 1598.3041 1623.4687 2924.5619 2947.7739 2979.4429 2988.3885 3007.0761 3067.3180 3075.2944 3095.1179 3120.3876 3131.2632 3148.7896 3175.2847 3576.9772 5.1169 3.6507 4.0132 3.0761 1.1248 3.4573 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