Gaussian 09 GINC-KIMIK2020 CBGUSER 000231008 EM64L-G09RevD.01 3-Jan-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 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,15,5,6,7,9,10,12,4,8,11,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s5s8;s6s8;s2s3;s7s11;s3;s3;s1;s5;s6;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1657.inp" -scrdir="/scratch/" chk=000231008.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 000231008 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 16 16 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 15 15 8 15 11 11 13 14 5 6 7 9 16 10 17 12 18 9 10 19 20 12 21 22 23 24 25 26 27 28 29 30 1.3749 1.4486 1.228 1.3963 1.4795 1.4761 1.4111 1.4055 1.4661 1.3881 1.0907 1.3961 1.0919 1.3415 1.1007 1.4115 1.4012 1.0877 1.0847 1.4868 1.0867 1.1014 1.1105 1.1012 1.104 1.1038 1.1027 1.0982 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 11 13 5 5 6 4 4 9 4 4 10 4 4 12 1 1 9 5 5 8 6 6 8 2 2 3 7 7 11 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 14 14 6 7 7 9 16 16 10 17 17 12 18 18 9 10 10 8 19 19 8 20 20 3 12 12 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.984 119.596 123.7479 116.6487 119.1654 121.6992 119.1346 120.8594 119.6282 119.5105 121.1021 119.7528 119.1433 124.7912 115.4411 119.7639 112.6563 125.6485 121.6951 118.7132 121.8448 119.442 118.4617 119.9332 121.6051 119.1451 123.0596 117.7949 119.7341 122.9177 117.2803 110.9381 109.792 110.9474 107.7485 109.3513 107.9618 111.0792 110.9749 110.9463 108.7966 107.7426 107.1545 101.7182 110.3369 110.3373 110.9759 110.9829 112.0363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 4 4 18 18 1 1 10 10 1 1 9 9 2 2 3 3 1 1 1 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 8 8 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 12 12 12 12 9 10 28 29 30 2 12 2 12 22 23 24 22 23 24 25 26 27 25 26 27 9 16 9 16 10 17 10 17 12 18 12 18 8 19 8 19 8 20 8 20 11 21 11 21 5 19 5 19 6 20 6 20 7 21 7 21 -179.9778 0.1637 179.9172 62.0919 -62.2492 -2.849 177.4005 178.173 -1.5775 118.0623 -0.9225 -120.1774 -62.8885 178.1268 58.8718 75.4693 -45.7014 -164.7124 -103.5365 135.2929 16.2819 0.2111 -179.2774 179.9047 0.4162 -0.6012 179.8837 179.6972 0.1822 27.077 -153.6377 -153.2293 26.056 0.2587 -179.7715 179.7479 -0.2824 0.5003 -179.5247 -179.9817 -0.0067 178.8403 1.9193 -0.4163 -177.3373 179.7729 -0.1976 -0.3622 179.6673 179.8327 -0.1419 -0.0139 -179.9885 -28.2457 148.8463 151.4943 -31.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6257 LenP2D= 20598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.80D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00282 0.00429 0.00654 0.01021 0.01051 0.01747 0.01884 0.01909 0.01989 0.02009 0.02021 0.02056 0.02073 0.02093 0.02096 0.02111 0.02118 0.02164 0.02918 0.04941 0.07019 0.07186 0.07367 0.07572 0.09966 0.10608 0.14984 0.15761 0.15895 0.15991 0.15999 0.16000 0.16000 0.16007 0.16009 0.16038 0.16063 0.16109 0.16185 0.16312 0.16566 0.21901 0.22113 0.22389 0.22719 0.23251 0.24266 0.24956 0.25518 0.25653 0.26544 0.29944 0.32567 0.33098 0.33249 0.33436 0.33451 0.33562 0.33615 0.33876 0.33983 0.34389 0.34412 0.34593 0.34665 0.34785 0.35085 0.35271 0.35483 0.35918 0.36485 0.39318 0.40866 0.41717 0.43857 0.44633 0.45237 0.45743 0.47967 0.50896 0.57009 0.58655 0.81335 RFO step: Lambda=-1.56120313D-08. 1 2 3 0.00113066 0.00000130 0.00000000 0.00000167 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.64500 2.77084 2.41858 2.64618 2.78254 2.78628 2.70160 2.68759 2.77078 2.64638 2.07005 2.66518 2.07269 2.58690 2.07898 2.68646 2.67787 2.06789 2.06718 2.81672 2.06879 2.09230 2.08013 2.09264 2.09155 2.09109 2.08267 2.07794 2.09212 2.09212 2.05420 2.07152 2.16058 2.05107 2.04996 2.15659 2.07664 2.11770 2.09270 2.07279 2.12993 2.07396 2.07930 2.22736 2.04105 2.01477 2.01060 2.17901 2.09357 2.09523 2.12185 2.06611 2.07999 2.08705 2.11614 2.11400 2.12759 2.04160 2.09023 2.11053 2.08242 1.93571 1.88063 1.93688 1.90726 1.89717 1.90584 1.95662 1.95587 1.89566 1.89785 1.87760 1.87697 1.83402 1.94164 1.94158 1.91538 1.91548 1.91427 3.14104 -0.00053 3.14146 1.06984 -1.07000 -0.00218 3.13974 -3.13775 0.00417 2.09542 0.00863 -2.07711 -1.05181 -3.13861 1.05884 1.07922 -1.06056 -3.13165 -2.05642 2.08699 0.01590 0.00015 -3.14087 3.14092 -0.00010 -0.00007 3.14133 -3.14088 0.00052 0.00292 -3.13826 -3.13950 0.00250 -0.00002 -3.14148 3.14101 -0.00045 -0.00015 3.14118 -3.14154 -0.00022 -3.14056 0.00109 0.00062 -3.14090 3.14142 -0.00030 -0.00020 3.14127 -3.14134 0.00053 0.00028 -3.14104 0.00205 -3.13961 -3.13987 0.00166 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00008 0.00006 0.00002 -0.00005 0.00002 0.00001 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 0.00002 0.00001 0.00005 0.00001 0.00004 0.00000 -0.00003 -0.00006 0.00006 0.00005 0.00000 0.00001 0.00002 0.00003 -0.00007 0.00021 -0.00012 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00005 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00010 -0.00005 0.00012 0.00000 -0.00015 -0.00019 -0.00001 0.00022 -0.00003 0.00003 -0.00008 0.00003 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00036 0.00038 -0.00029 -0.00031 -0.00029 0.00075 0.00077 0.00029 0.00031 -0.00238 -0.00222 -0.00240 -0.00194 -0.00178 -0.00196 -0.00197 -0.00201 -0.00195 -0.00243 -0.00248 -0.00241 0.00004 0.00007 0.00016 0.00018 -0.00002 -0.00001 -0.00014 -0.00013 0.00008 -0.00016 0.00020 -0.00004 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00027 0.00018 -0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00004 0.00000 0.00060 0.00081 0.00057 0.00079 0.00003 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00003 0.00000 -0.00006 0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00004 -0.00009 0.00011 0.00006 -0.00003 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00008 -0.00013 -0.00014 -0.00012 -0.00011 -0.00010 -0.00036 -0.00036 -0.00084 -0.00083 -0.00090 -0.00061 -0.00060 -0.00066 -0.00012 -0.00009 -0.00022 -0.00037 -0.00034 -0.00047 0.00007 0.00006 -0.00002 -0.00003 -0.00008 -0.00007 0.00000 0.00002 -0.00013 0.00018 -0.00022 0.00010 -0.00001 -0.00004 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00017 0.00021 -0.00015 -0.00011 0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 0.00006 -0.00007 -0.00011 -0.00008 -0.00012 -0.00001 0.00001 -0.00004 0.00007 0.00003 -0.00004 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 0.00004 0.00000 0.00007 -0.00001 -0.00005 -0.00006 0.00004 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00008 0.00022 -0.00013 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00001 0.00014 0.00001 -0.00014 -0.00020 -0.00006 0.00026 -0.00012 0.00014 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00038 0.00046 -0.00042 -0.00045 -0.00041 0.00064 0.00067 -0.00007 -0.00005 -0.00322 -0.00305 -0.00330 -0.00254 -0.00238 -0.00262 -0.00209 -0.00210 -0.00217 -0.00280 -0.00281 -0.00288 0.00011 0.00012 0.00014 0.00015 -0.00011 -0.00008 -0.00014 -0.00011 -0.00006 0.00002 -0.00003 0.00006 -0.00003 -0.00002 -0.00004 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00012 -0.00006 0.00004 -0.00014 0.00002 0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00006 0.00006 0.00052 0.00070 0.00050 0.00067 2.64498 2.77085 2.41854 2.64624 2.78257 2.78624 2.70161 2.68760 2.77074 2.64636 2.07006 2.66516 2.07269 2.58690 2.07900 2.68646 2.67791 2.06790 2.06719 2.81675 2.06879 2.09237 2.08011 2.09259 2.09149 2.09113 2.08269 2.07793 2.09214 2.09214 2.05416 2.07144 2.16080 2.05094 2.04995 2.15655 2.07668 2.11770 2.09268 2.07281 2.12992 2.07398 2.07929 2.22739 2.04106 2.01473 2.01063 2.17903 2.09353 2.09525 2.12185 2.06609 2.08002 2.08703 2.11614 2.11402 2.12756 2.04161 2.09019 2.11057 2.08243 1.93585 1.88064 1.93674 1.90706 1.89711 1.90610 1.95650 1.95601 1.89564 1.89786 1.87760 1.87697 1.83402 1.94163 1.94158 1.91541 1.91549 1.91424 3.14142 -0.00006 3.14104 1.06939 -1.07041 -0.00153 3.14041 -3.13783 0.00412 2.09220 0.00557 -2.08040 -1.05436 -3.14098 1.05622 1.07713 -1.06266 -3.13382 -2.05922 2.08417 0.01302 0.00026 -3.14075 3.14106 0.00005 -0.00018 3.14125 -3.14102 0.00041 0.00287 -3.13823 -3.13953 0.00256 -0.00005 -3.14151 3.14097 -0.00049 -0.00012 3.14120 -3.14155 -0.00022 -3.14045 0.00104 0.00066 -3.14104 3.14144 -0.00028 -0.00026 3.14120 -3.14137 0.00050 0.00034 -3.14097 0.00257 -3.13891 -3.13937 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.006628 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.258326e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 15 15 8 15 11 11 13 14 5 6 7 9 16 10 17 12 18 9 10 19 20 12 21 22 23 24 25 26 27 28 29 30 1.3997 1.4663 1.2799 1.4003 1.4725 1.4744 1.4296 1.4222 1.4662 1.4004 1.0954 1.4104 1.0968 1.3689 1.1002 1.4216 1.4171 1.0943 1.0939 1.4905 1.0948 1.1072 1.1008 1.1074 1.1068 1.1066 1.1021 1.0996 1.1071 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 11 13 5 5 6 4 4 9 4 4 10 4 4 12 1 1 9 5 5 8 6 6 8 2 2 3 7 7 11 3 3 3 22 22 23 3 3 3 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 14 14 6 7 7 9 16 16 10 17 17 12 18 18 9 10 10 8 19 19 8 20 20 3 12 12 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.6967 118.6894 123.7921 117.5176 117.4542 123.5632 118.9826 121.3353 119.9027 118.762 122.0358 118.8292 119.135 127.6184 116.9435 115.4381 115.1991 124.8484 119.9525 120.0476 121.5729 118.3795 119.1747 119.5793 121.2461 121.1232 121.9019 116.9749 119.7615 120.9245 119.314 110.908 107.7524 110.975 109.2782 108.6998 109.1964 112.106 112.063 108.6132 108.7391 107.5784 107.5423 105.0817 111.2475 111.2442 109.7432 109.7491 109.6797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 4 4 18 18 1 1 10 10 1 1 9 9 2 2 3 1 1 1 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 8 8 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 12 12 12 9 10 28 29 30 2 12 2 12 22 23 24 22 23 24 25 26 27 25 26 27 9 16 9 16 10 17 10 17 12 18 12 18 8 19 8 19 8 20 8 20 11 21 11 21 5 19 5 19 6 20 6 20 7 21 7 179.9683 -0.0302 179.9926 61.2972 -61.3068 -0.1248 179.8938 -179.7799 0.2386 120.0586 0.4943 -119.0095 -60.2645 -179.8289 60.6673 61.8346 -60.7656 -179.4302 -117.8243 119.5755 0.9109 0.0088 -179.9586 179.9617 -0.0057 -0.004 179.9849 -179.9591 0.0298 0.1675 -179.809 -179.8803 0.1432 -0.0012 -179.9937 179.9666 -0.026 -0.0084 179.9761 -179.9972 -0.0127 -179.9411 0.0627 0.0357 -179.9605 179.9899 -0.0173 -0.0115 179.9813 -179.9854 0.0303 0.0161 -179.9681 0.1174 -179.8863 -179.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,5,6,7,9,10,12,4,8,11,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s5s8;s6s8;s2s3;s7s11;s3;s3;s1;s5;s6;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.468270 0.000000 8.855707 2.264458 0.000000 4.158880 4.324514 4.921073 0.000000 3.603115 5.254469 5.288346 1.411115 0.000000 3.704301 5.098165 6.106182 1.405537 2.428972 0.000000 5.624855 2.875368 3.642824 1.466080 2.512924 2.476169 0.000000 1.374867 7.098855 7.562427 2.790129 2.408657 2.403582 4.255927 0.000000 2.318978 6.591686 6.662188 2.434618 1.388068 2.808296 3.784244 1.411502 0.000000 2.469657 6.474214 7.342711 2.439685 2.814684 1.396136 3.768180 1.401213 2.456424 0.000000 7.924276 1.227951 1.396341 3.837257 4.491550 4.886730 2.447199 6.582752 5.869539 6.188088 0.000000 6.475521 2.389628 2.469112 2.488680 3.023011 3.693017 1.341527 5.153451 4.394429 4.891857 1.486797 0.000000 10.286016 2.734116 1.479543 6.268968 6.740137 7.361879 4.901170 8.972398 8.120667 8.656903 2.485856 3.836682 0.000000 8.700118 3.634393 1.476093 5.152542 5.116447 6.490532 4.163206 7.510820 6.404121 7.565748 2.533515 2.911212 2.515348 0.000000 1.448634 9.301298 9.948586 5.084559 4.824223 4.268074 6.520842 2.420308 3.662939 2.874688 8.905220 7.510192 11.336033 9.928921 0.000000 4.465002 5.126080 4.704374 2.168584 1.090731 3.417200 2.737125 3.400248 2.146619 3.905388 4.168317 2.764766 6.180514 4.286342 5.777299 0.000000 4.608361 4.841061 6.225004 2.165832 3.420013 1.091851 2.681874 3.393183 3.900145 2.150828 4.899211 3.958746 7.338150 6.839922 4.935635 4.321164 0.000000 6.186765 2.612058 3.950932 2.178883 3.428229 2.680316 1.100744 4.819769 4.586182 4.060951 2.646744 2.116000 4.984162 4.751907 6.910374 3.759447 2.458600 0.000000 2.496534 7.400118 7.195147 3.431131 2.168612 3.895594 4.678460 2.164394 1.087659 3.431031 6.565080 5.097588 8.672387 6.725334 3.944567 2.499345 4.987429 5.548275 0.000000 2.777676 7.181457 8.250753 3.418800 3.899323 2.153362 4.628891 2.175517 3.444633 1.084663 7.031065 5.814925 9.510693 8.566769 2.598206 4.990018 2.469137 4.742948 4.331282 0.000000 6.321411 3.277299 2.714911 2.784139 2.823154 4.099085 2.136575 5.092765 4.127637 5.101371 2.207362 1.086663 4.162915 2.635191 7.477262 2.286225 4.577073 3.103141 4.649574 6.097042 0.000000 10.790729 3.462519 2.137020 6.812536 7.224727 7.929946 5.465789 9.490242 8.597421 9.212803 3.205509 4.477561 1.101414 2.826481 11.866773 6.612396 7.925290 5.495107 9.106634 10.080152 4.815939 0.000000 10.466169 2.265903 2.129572 6.345436 7.029476 7.279800 4.904170 9.116160 8.412598 8.632929 2.550890 4.032205 1.110542 3.453493 11.409580 6.624193 7.092559 4.770101 9.074900 9.398446 4.573775 1.786661 0.000000 10.868305 3.511381 2.136949 6.947358 7.327506 8.067235 5.637445 9.583124 8.681934 9.328197 3.217964 4.462218 1.101170 2.796962 11.949675 6.707923 8.080408 5.826464 9.172218 10.197475 4.589114 1.797071 1.788888 0.000000 8.563831 4.087341 2.137735 5.243500 5.079342 6.581057 4.407417 7.430586 6.290048 7.572951 2.970794 3.093869 3.143680 1.104013 9.815910 4.221951 6.999447 5.144384 6.539320 8.584218 2.493673 3.668424 4.028069 3.108534 0.000000 7.967213 3.948802 2.136279 4.599905 4.413591 5.974742 3.788119 6.815469 5.659891 6.966545 2.782996 2.722868 3.342679 1.103802 9.228430 3.528571 6.430358 4.448793 5.933995 7.995202 2.419596 3.484184 4.183266 3.817712 1.795139 0.000000 9.680851 4.388358 2.135072 6.197287 6.112616 7.538977 5.194780 8.518520 7.369842 8.609453 3.422963 3.978819 2.572055 1.102688 10.936599 5.229127 7.876240 5.707274 7.619091 9.615791 3.729687 2.538975 3.655866 2.686515 1.782341 1.775470 0.000000 1.987655 10.289065 10.810559 6.020822 5.584756 5.310652 7.477652 3.257144 4.302706 3.929030 9.828496 8.400562 12.226282 10.685711 1.098192 6.449291 6.020969 7.926693 4.326547 3.695300 8.277857 12.741668 12.355537 12.812780 10.530845 9.952919 11.668326 0.000000 2.096672 9.182035 9.972761 5.144531 5.056328 4.205677 6.523954 2.735004 4.028995 2.865964 8.866171 7.508028 11.326152 10.048739 1.093717 6.048682 4.746845 6.883216 4.435253 2.405292 7.495236 11.940954 11.333643 11.894456 9.872719 9.447713 11.096689 1.806151 0.000000 2.096638 9.281173 10.050690 5.147744 5.059349 4.205082 6.527798 2.736091 4.029875 2.866046 8.965330 7.632416 11.398822 10.114557 1.093664 6.050053 4.745750 6.769684 4.434289 2.405068 7.734340 11.869084 11.419381 12.094072 10.117664 9.375708 11.106061 1.806183 1.813809 0.000000 2.1743613 0.1965079 0.1813277 -9.95245 -9.92934 -9.91361 -9.90952 -9.90877 -9.90780 -9.90707 -9.90699 -9.90328 -9.89726 -0.98683 -0.94939 -0.83789 -0.79033 -0.72923 -0.69387 -0.68147 -0.65332 -0.64283 -0.61901 -0.56174 -0.55903 -0.51849 -0.48906 -0.47470 -0.45921 -0.43613 -0.42666 -0.42500 -0.41477 -0.40878 -0.40116 -0.38469 -0.37554 -0.36197 -0.35994 -0.35462 -0.34829 -0.34164 -0.33257 -0.31976 -0.31647 -0.30837 -0.29409 -0.28413 -0.24389 -0.23422 -0.19158 -0.18772 -0.18403 -0.06914 -0.04046 -0.00289 0.04625 0.04892 0.08315 0.08493 0.08891 0.09218 0.10220 0.10783 0.12223 0.13008 0.14578 0.14638 0.14935 0.15632 0.16434 0.17207 0.17265 0.18081 0.18712 0.19799 0.20036 0.20621 0.21091 0.22148 0.22600 0.23813 0.25272 0.26089 0.27050 0.28164 0.28615 0.29209 0.29424 0.30081 0.30434 0.30974 0.31938 0.33345 0.33558 0.34624 0.35539 0.35984 0.36452 0.37672 0.38641 0.39221 0.39954 0.40584 0.41526 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79624 -18.70973 -14.01716 -9.98005 -9.96638 -9.95245 -9.92934 -9.91361 -9.90952 -9.90877 -9.90780 -9.90707 -9.90699 -9.90328 -9.89726 -0.98683 -0.94939 -0.83789 -0.79033 -0.72923 -0.69387 -0.68147 -0.65332 -0.64283 -0.61901 -0.56174 -0.55903 -0.51849 -0.48906 -0.47470 -0.45921 -0.43613 -0.42666 -0.42500 -0.41477 -0.40878 -0.40116 -0.38469 -0.37554 -0.36197 -0.35994 -0.35462 -0.34829 -0.34164 -0.33257 -0.31976 -0.31647 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85938 0.94429 0.89038 0.97768 1.16708 1.30550 0.14730 0.35707 0.47465 1.13241 0.85930 0.96654 0.84001 1.29499 1.07269 1.04989 0.44273 0.22518 0.38427 1.15920 0.83113 0.82030 0.68173 0.94408 0.93584 1.19264 0.08257 0.04700 0.45009 1.17431 0.81396 0.75592 0.39675 0.91676 0.91767 0.79457 -0.13134 -0.29608 0.21058 1.17437 0.81400 0.75332 0.53614 0.93800 0.93033 0.75707 0.11726 0.09620 0.24181 1.17437 0.81397 0.75172 0.56417 0.92258 0.94394 0.75462 0.07518 0.16067 0.23740 1.17441 0.81390 0.75836 0.55462 0.92192 0.91227 0.77273 0.02259 0.14161 0.20533 1.17444 0.81399 0.78023 0.29258 0.78465 0.95604 0.80646 -0.05902 -0.07701 0.19559 1.17432 0.81405 0.74953 0.54123 0.92298 0.93478 0.78361 0.04922 0.16708 0.24353 1.17427 0.81410 0.74506 0.51928 0.93811 0.91363 0.80950 0.08845 0.09043 0.28290 1.17447 0.81404 0.79039 0.22418 0.90412 0.85947 0.75717 0.08357 0.04217 0.16567 1.17432 0.81402 0.75288 0.51025 0.90664 0.91175 0.82565 0.05672 0.11710 0.23335 1.17425 0.81441 0.73168 0.69909 0.77423 0.97029 0.94238 0.08983 0.23886 0.20198 1.17425 0.81444 0.73353 0.70339 0.95780 0.78134 0.95021 0.22504 0.08826 0.22276 1.17432 0.81428 0.75166 0.68144 0.80988 0.86914 0.97363 0.13497 0.14791 0.18290 0.51942 0.24225 0.51736 0.24009 0.50997 0.23241 0.51419 0.22869 0.51910 0.23310 0.51995 0.23950 0.51371 0.26203 0.49939 0.21731 0.51397 0.26191 0.51343 0.25474 0.51212 0.24141 0.51191 0.25143 0.51392 0.24053 0.51672 0.25804 0.51679 0.25832 2.1099 2.4389 0.1544 3.2286 -66.0555 -86.9844 -92.3591 -22.3200 -1.1358 -1.3720 15.7442 -5.1847 -10.5594 -22.3200 -1.1358 -1.3720 68.8235 6.8979 -7.1110 18.5516 12.8806 -2.3015 -0.5988 -1.9806 0.7765 1.9612 -5460.9045 -673.6872 -127.7168 -275.0720 -32.1719 19.8425 1.1257 6.0609 4.0067 -1256.3377 -1151.7568 -141.8008 3.9819 -2.1723 21.1622 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,5,6,7,9,10,12,4,8,11,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s5s8;s6s8;s2s3;s7s11;s3;s3;s1;s5;s6;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.554383 0.000000 9.072737 2.334855 0.000000 4.251761 4.309509 5.008046 0.000000 3.679056 5.300890 5.433681 1.429627 0.000000 3.755018 5.079729 6.201936 1.422209 2.437480 0.000000 5.717897 2.848251 3.715509 1.466232 2.551750 2.488642 0.000000 1.399672 7.155002 7.736247 2.855720 2.444549 2.438375 4.321089 0.000000 2.382110 6.644204 6.826586 2.467241 1.400403 2.814366 3.828629 1.421616 0.000000 2.496770 6.479876 7.468695 2.477848 2.830384 1.410351 3.800043 1.417069 2.457786 0.000000 8.084251 1.279858 1.400296 3.879628 4.579308 4.946993 2.474146 6.706681 5.973599 6.274124 0.000000 6.651767 2.424056 2.464965 2.544434 3.094056 3.790423 1.368928 5.293920 4.491858 5.013064 1.490543 0.000000 10.472740 2.775634 1.472458 6.325658 6.866436 7.417760 4.944218 9.115871 8.264712 8.743028 2.471562 3.822486 0.000000 8.984869 3.700291 1.474433 5.282810 5.313363 6.630770 4.267138 7.742179 6.629834 7.744489 2.536024 2.898295 2.519567 0.000000 1.466265 9.348753 10.139860 5.163694 4.895652 4.303125 6.591743 2.452915 3.727885 2.894068 9.042326 7.680144 11.486896 10.193635 0.000000 4.535247 5.217032 4.881255 2.192084 1.095425 3.437399 2.799608 3.430133 2.153452 3.925697 4.278729 2.820708 6.350250 4.513141 5.848571 0.000000 4.655179 4.790756 6.292069 2.174873 3.432767 1.096821 2.680925 3.429797 3.911187 2.167576 4.939599 4.049432 7.358397 6.947668 4.960089 4.348090 0.000000 6.284444 2.435658 3.986790 2.195899 3.508303 2.666883 1.100151 4.894098 4.662992 4.076273 2.598800 2.092386 4.976561 4.850444 6.964637 3.881881 2.388108 0.000000 2.555778 7.472328 7.376683 3.466732 2.182495 3.908345 4.730170 2.167317 1.094279 3.437608 6.679343 5.190208 8.842377 6.972567 4.019387 2.500593 5.005137 5.643590 0.000000 2.792443 7.173167 8.369991 3.459500 3.924173 2.169986 4.658472 2.193825 3.457589 1.093903 7.113967 5.943976 9.583210 8.741564 2.595886 5.019535 2.484349 4.737544 4.349315 0.000000 6.520776 3.386998 2.677823 2.835244 2.842023 4.232610 2.147737 5.248843 4.203672 5.263420 2.240095 1.094754 4.147252 2.503309 7.697115 2.203446 4.722825 3.084582 4.700192 6.285442 0.000000 11.044075 3.539922 2.134858 6.959775 7.426102 8.077786 5.617184 9.705586 8.809764 9.380994 3.209688 4.465472 1.107196 2.816806 12.087617 6.852096 8.045674 5.688125 9.336705 10.235723 4.682362 0.000000 10.549469 2.242435 2.090020 6.313883 7.065271 7.245480 4.862798 9.162676 8.460389 8.624174 2.486858 3.972514 1.100756 3.427420 11.452528 6.707625 7.025623 4.651019 9.148269 9.374417 4.554526 1.800638 0.000000 11.039389 3.530757 2.135830 6.953318 7.423703 8.068533 5.609759 9.700314 8.807405 9.372677 3.204236 4.461153 1.107376 2.820851 12.080904 6.853093 8.033809 5.677841 9.336714 10.225886 4.681786 1.799542 1.799873 0.000000 8.571722 4.096669 2.151094 5.071495 4.960826 6.439285 4.216252 7.374818 6.219340 7.471264 2.899463 2.918915 3.258568 1.106802 9.812788 4.114797 6.844517 4.909105 6.499326 8.489693 2.341536 3.764147 4.092417 3.306232 0.000000 8.548053 4.093175 2.150380 5.051104 4.934726 6.421846 4.199580 7.351771 6.193278 7.451827 2.891941 2.900704 3.268934 1.106560 9.790998 4.084403 6.830894 4.897251 6.471286 8.471829 2.315016 3.322393 4.097821 3.778161 1.799001 0.000000 10.042160 4.438229 2.103780 6.384852 6.382562 7.729905 5.347041 8.819756 7.674635 8.845675 3.414980 3.979382 2.520170 1.102101 11.272542 5.537059 8.023888 5.869984 7.956241 9.843539 3.596504 2.547351 3.592114 2.565132 1.782254 1.781647 0.000000 2.048921 10.379120 11.063207 6.140053 5.712999 5.367508 7.589386 3.326977 4.430606 3.965341 10.015419 8.618510 12.438815 11.025164 1.099597 6.583974 6.055739 8.017382 4.480109 3.689976 8.549919 13.021650 12.451060 13.015779 10.608762 10.586162 12.087034 0.000000 2.133583 9.256601 10.184523 5.217031 5.128349 4.230351 6.583715 2.777186 4.098224 2.880960 9.037028 7.732586 11.489498 10.328469 1.107103 6.122832 4.755005 6.856406 4.518214 2.390674 7.838629 12.171802 11.395458 12.029438 9.895906 10.038641 11.415734 1.804787 0.000000 2.133539 9.255353 10.185120 5.217197 5.128162 4.230804 6.583695 2.777200 4.097896 2.881434 9.036895 7.732959 11.490080 10.331044 1.107100 6.122332 4.755607 6.855757 4.517567 2.391304 7.839700 12.038747 11.394097 12.165551 10.063276 9.879388 11.416566 1.804849 1.810212 0.000000 2.1824588 0.1897216 0.1751429 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6223 LenP2D= 20439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.44D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.290080845631 -670.239990981545 0.050089864087 -670.448183463633 -0.208192482088 -670.538456517150 -0.090273053518 -670.564066709258 -0.025610192107 -670.568181113255 -0.004114403997 -670.568361764750 -0.000180651495 -670.568438437175 -0.000076672424 -670.568445969043 -0.000007531869 -670.568458633235 -0.000012664192 -670.568458074453 0.000000558782 -670.568458909064 -0.000000834611 -670.568458911305 -0.000000002242 -670.568458941525 -0.000000030220 -670.568458943601 -0.000000002076 -670.568458943671 -0.000000000070 -670.568458943664 0.000000000007 -670.568458943684 -0.000000000020 -670.568458944 18 6.678906046519e+02 -3.374579706866e+03 1.130585948710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.30107706e-01 9.59519004e-01 6.07415056e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 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 0.008747046 0.007460294 -0.000418053 -0.008473274 -0.069738879 0.002630724 -0.009401851 0.012739494 0.000652046 -0.011807629 -0.005475874 0.001288383 -0.003771182 0.007918268 -0.001883353 -0.001649903 -0.006475841 0.003205457 0.020397587 -0.011745872 0.005281069 -0.001107969 0.011318676 -0.000431982 -0.003639436 -0.000495860 -0.000624840 0.004286110 -0.003446932 -0.000577173 0.000638901 0.050102460 -0.000105654 -0.022376026 0.008918073 -0.002094680 0.004246444 -0.008852638 -0.001035408 0.003554460 -0.002602100 0.000317813 0.005191374 0.012632859 -0.000474978 -0.002230102 0.002198094 0.001135779 -0.001929076 -0.002530552 0.000241841 -0.004252026 0.000658500 -0.003518189 0.002754667 0.003025925 0.000154591 0.004653390 -0.004293119 -0.000248749 0.004471580 0.006119723 -0.001287487 -0.001334969 0.002632594 0.002668972 0.004423477 0.006192112 0.000073628 -0.001859074 0.003060173 -0.002395096 0.000557290 0.003312366 -0.002301264 0.000857556 0.000295210 -0.000111421 -0.001421871 -0.002804198 0.000072099 0.005811126 -0.005847693 -0.000220263 0.002019602 -0.007202565 -0.005138420 0.002643780 -0.007072696 0.005144606 0.069738879 0.010702409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.581502099375 -670.581514779893 -0.000012680518 -670.581514740137 0.000000039755 -670.581514797231 -0.000000057094 -670.581514807097 -0.000000009865 -670.581514807781 -0.000000000684 -670.581514807798 -0.000000000017 -670.581514807804 -0.000000000006 -670.581514808 8 6.672479598344e+02 -3.352986976067e+03 1.120150736743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801949 -18.709292 -14.024176 -9.983012 -9.973498 -9.957772 -9.933510 -9.917102 -9.914689 -9.914417 -9.914020 -9.913687 -9.910716 -9.909103 -9.900530 -0.977393 -0.922991 -0.839600 -0.785664 -0.723949 -0.689963 -0.679147 -0.655935 -0.644588 -0.620671 -0.563045 -0.557744 -0.517833 -0.487872 -0.475402 -0.457567 -0.434205 -0.424328 -0.420121 -0.416734 -0.410629 -0.401288 -0.383015 -0.377672 -0.361233 -0.357813 -0.350991 -0.348073 -0.341623 -0.326378 -0.326237 -0.317384 -0.303049 -0.296524 -0.285797 -0.240951 -0.234227 -0.189978 -0.187216 -0.186851 -0.081379 -0.044453 -0.005030 0.036547 0.056081 0.077820 0.081910 0.085148 0.087307 0.100584 0.110279 0.113108 0.126723 0.142047 0.143341 0.144088 0.151510 0.160195 0.162241 0.164902 0.176905 0.187047 0.198210 0.199325 0.203160 0.213887 0.219667 0.224743 0.240139 0.247490 0.265899 0.269324 0.274026 0.282181 0.288467 0.291514 0.297844 0.298407 0.310153 0.321948 0.332112 0.333634 0.336973 0.356735 0.363397 0.364512 0.369182 0.375240 0.381546 0.396595 0.401866 0.413232 0.414656 0.424506 0.432131 0.443806 0.451763 0.471285 0.472321 0.485921 0.494414 0.502806 0.511029 0.554435 0.567538 0.597412 0.606854 0.641926 0.649717 0.657029 0.689112 0.714625 0.725345 0.738723 0.773933 0.776641 0.803362 0.826681 0.847783 0.858721 0.862533 0.905545 0.906552 0.934232 0.949334 0.957161 1.001778 1.013075 1.023873 1.028825 1.038615 1.039896 1.064028 1.074606 1.086115 1.099905 1.111099 1.139888 1.148237 1.164281 1.216067 1.240135 1.267364 1.335495 1.366898 1.438505 1.463392 1.487285 1.710561 1.774217 22.269675 22.464986 22.505110 22.515784 22.532474 22.567052 22.571032 22.587459 22.659765 22.721739 22.766495 22.790760 31.516423 41.547604 41.581973 29.116439 29.118098 22.047199 15.958176 15.957046 15.958287 15.957946 15.954669 15.957556 15.954499 15.954728 15.954329 15.954292 15.953837 15.953569 2.543892 2.377493 2.111106 1.531323 1.621038 1.597657 1.660379 1.498501 1.652914 1.636309 1.508642 1.573415 1.467527 1.374122 1.566399 1.240085 1.439810 1.414859 1.167929 1.016176 1.317792 1.355469 1.275340 1.363403 1.011433 1.366913 1.398293 1.020417 1.482093 1.516292 1.354418 1.670468 1.752487 1.424164 1.960194 1.484020 1.204491 1.990306 1.574179 2.351562 1.584985 1.375967 1.782439 1.900996 1.930412 1.322809 1.230652 1.193527 1.302204 1.258006 1.723971 1.244526 1.354488 1.307732 1.266343 0.972423 1.423904 1.120216 1.183679 1.434149 1.431205 1.518381 1.566988 0.700478 1.593565 1.662056 1.295102 1.110119 1.299891 1.595959 2.023506 1.309178 1.525906 1.348878 1.433344 2.025509 1.425610 1.407935 1.359165 1.380048 2.068815 1.640632 1.837077 1.716109 1.822737 1.335066 1.566659 2.117848 2.290565 1.626021 2.007687 1.419034 2.199248 2.130563 2.057427 2.074897 1.601645 1.472713 2.364896 1.836653 2.876043 1.500616 2.087091 2.241882 2.620229 2.889044 2.431817 2.827307 2.280365 2.113564 2.578032 2.207262 2.372221 2.568821 2.773776 2.431720 2.682214 2.307212 2.913187 2.894770 2.928399 2.859671 2.967255 2.849205 2.842972 2.865697 2.674666 2.864003 2.717264 2.503017 2.497389 3.072583 2.685861 2.730134 2.961992 2.549578 2.781576 2.710547 2.740029 2.772350 2.758760 2.694651 2.749407 2.755461 3.052383 2.962143 3.459140 3.126778 5.168399 5.373449 57.410653 57.406685 57.391050 57.404709 57.392907 57.406812 57.395017 57.395638 57.393236 57.398766 57.393308 57.386833 80.072415 105.841745 105.844801 6.672479598344D+02 PT2475.700S Wed Jan 3 22:08:14 2018 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 O O N 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 -0.255625 -0.268021 -0.144571 0.446908 -0.358512 -0.398624 -0.277744 0.332033 -0.380325 -0.375725 0.184747 -0.302675 -0.636996 -0.651017 -0.540143 0.238332 0.242549 0.257622 0.257128 0.247793 0.240546 0.224253 0.283303 0.224118 0.231835 0.246474 0.236660 0.245549 0.225239 0.224887 0.00000 -9.95777 -9.93351 -9.91710 -9.91469 -9.91442 -9.91402 -9.91369 -9.91072 -9.90910 -9.90053 -0.97739 -0.92299 -0.83960 -0.78566 -0.72395 -0.68996 -0.67915 -0.65594 -0.64459 -0.62067 -0.56305 -0.55774 -0.51783 -0.48787 -0.47540 -0.45757 -0.43421 -0.42433 -0.42012 -0.41673 -0.41063 -0.40129 -0.38301 -0.37767 -0.36123 -0.35781 -0.35099 -0.34807 -0.34162 -0.32638 -0.32624 -0.31738 -0.30305 -0.29652 -0.28580 -0.24095 -0.23423 -0.18998 -0.18722 -0.18685 -0.08138 -0.04445 -0.00503 0.03655 0.05608 0.07782 0.08191 0.08515 0.08731 0.10058 0.11028 0.11311 0.12672 0.14205 0.14334 0.14409 0.15151 0.16019 0.16224 0.16490 0.17690 0.18705 0.19821 0.19932 0.20316 0.21389 0.21967 0.22474 0.24014 0.24749 0.26590 0.26932 0.27403 0.28218 0.28847 0.29151 0.29784 0.29841 0.31015 0.32195 0.33211 0.33363 0.33697 0.35673 0.36340 0.36451 0.36918 0.37524 0.38155 0.39659 0.40187 0.41323 0.41466 0.42451 0.43213 0.44381 0.45176 0.47128 0.47232 0.48592 0.49441 0.50281 0.51103 0.55443 0.56754 0.59741 0.60685 0.64193 0.64972 0.65703 0.68911 0.71462 0.72534 0.73872 0.77393 0.77664 0.80336 0.82668 0.84778 0.85872 0.86253 0.90554 0.90655 0.93423 0.94933 0.95716 1.00178 1.01307 1.02387 1.02883 1.03861 1.03990 1.06403 1.07461 1.08612 1.09990 1.11110 1.13989 1.14824 1.16428 1.21607 1.24014 1.26736 1.33549 1.36690 1.43851 1.46339 1.48729 1.71056 1.77422 22.26967 22.46499 22.50511 22.51578 22.53247 22.56705 22.57103 22.58746 22.65977 22.72174 22.76649 22.79076 31.51642 41.54760 41.58197 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 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85936 0.94618 0.90033 0.96891 1.15460 1.30478 0.16463 0.35181 0.47756 1.13251 0.85923 0.96910 0.86295 1.29755 1.02545 1.05625 0.46824 0.23765 0.40484 1.15919 0.83112 0.81902 0.69024 0.94960 0.93594 1.18609 0.08105 0.04906 0.44556 1.17434 0.81396 0.75501 0.41625 0.91233 0.91027 0.78932 -0.12312 -0.36017 0.21553 1.17439 0.81401 0.75231 0.55491 0.92872 0.92802 0.75217 0.11173 0.10039 0.24174 1.17441 0.81397 0.75239 0.57830 0.91820 0.93857 0.74489 0.08596 0.14918 0.24283 1.17443 0.81388 0.75774 0.57484 0.91755 0.96485 0.71007 -0.01667 0.17109 0.21477 1.17449 0.81401 0.77829 0.32018 0.77261 0.94968 0.80009 -0.05508 -0.07571 0.19957 1.17435 0.81407 0.74908 0.55155 0.91568 0.93088 0.78087 0.04125 0.15646 0.24760 1.17431 0.81410 0.74423 0.54143 0.93062 0.90775 0.80179 0.08405 0.08466 0.28462 1.17454 0.81409 0.78814 0.23185 0.88975 0.84856 0.74841 0.07098 0.02654 0.17646 1.17434 0.81398 0.74915 0.54615 0.90110 0.93183 0.79201 0.03967 0.08510 0.28298 1.17425 0.81439 0.73231 0.70296 0.78053 0.96865 0.93943 0.09219 0.23282 0.20242 1.17425 0.81442 0.73382 0.70773 0.96134 0.77564 0.95097 0.23018 0.08781 0.22035 1.17435 0.81432 0.74864 0.68839 0.82330 0.84561 0.96622 0.14587 0.14307 0.18710 0.51757 0.25672 0.51497 0.24867 0.50846 0.22074 0.51147 0.23783 0.51531 0.24212 0.51894 0.26247 0.51153 0.26554 0.50218 0.20988 0.51145 0.26537 0.51143 0.24880 0.51156 0.24899 0.51238 0.25051 0.51280 0.23987 0.51144 0.26429 0.51144 0.26428 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 O O N 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 -0.260495 -0.313769 -0.146874 0.496268 -0.358389 -0.398701 -0.282546 0.321869 -0.361792 -0.367551 0.230675 -0.316315 -0.639946 -0.656515 -0.536879 0.225706 0.236358 0.270801 0.250701 0.242563 0.218585 0.222922 0.287936 0.223174 0.239774 0.239448 0.237112 0.247325 0.224271 0.224285 0.00000 8.32167713e-01 1.02199868e+00 -5.39525179e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1152 2.5977 -0.1371 3.3527 -63.5364 -86.3498 -93.7418 -24.1569 0.5590 0.1558 17.6729 -5.1405 -12.5325 -24.1569 0.5590 0.1558 63.5002 5.1538 -7.3224 17.0271 8.7824 -3.1760 -0.7298 -2.7330 -2.9295 -1.4201 -5549.9389 -679.9209 -119.9238 -333.5372 37.8666 29.9544 8.8482 41.9874 9.8230 -1292.7867 -1203.0955 -144.2464 8.6352 15.8485 24.8486 0 -670.5815148 6.106E-9 8.009E-6 13.1393886,-3.8218171,-9.3175715,-17.9600521,0.415617,0.115849 C01 [X(C12H15N1O2)] 0.8321677 1.0219987 -0.0539525 @ 0.000008029 0.000010347 0.000010365 0.000007041 0.000005284 -0.000002670 0.000008481 0.000027499 -0.000014463 -0.000007299 -0.000008823 0.000001420 0.000004140 0.000007941 -0.000000648 0.000007632 -0.000000050 0.000002643 0.000008082 0.000003884 -0.000008049 0.000001733 0.000015661 -0.000005552 -0.000006478 -0.000014425 0.000001262 -0.000014028 -0.000001897 0.000001356 -0.000010466 -0.000026664 0.000006377 0.000009771 -0.000000905 0.000006662 0.000008382 -0.000015045 -0.000022236 -0.000009928 -0.000006145 0.000004772 0.000002930 0.000010445 -0.000003345 -0.000002383 0.000000155 0.000005217 0.000003128 -0.000000535 -0.000002695 -0.000002439 -0.000002091 -0.000005189 0.000000949 0.000006115 0.000003950 0.000003495 -0.000002226 -0.000002328 0.000004548 -0.000004421 -0.000003282 -0.000010798 -0.000013042 0.000009429 0.000003667 0.000000418 0.000002452 0.000001251 0.000016158 0.000008019 -0.000003179 -0.000003040 0.000004421 -0.000006676 -0.000001623 -0.000001619 -0.000006545 -0.000001395 0.000000209 -0.000000771 0.000003976 0.000001829 -0.000001710 -0.000001872 -0.000002455 -0.000000559 -0.000003682 0.000004148 190.13389999999993 AuxInfo=1/0/N:13,14,15,5,6,7,9,10,12,4,8,11,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s5s8;s6s8;s2s3;s7s11;s3;s3;s1;s5;s6;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000231008 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,15,5,6,7,9,10,12,4,8,11,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s5s8;s6s8;s2s3;s7s11;s3;s3;s1;s5;s6;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2481.inp" -scrdir="/scratch/" chk=000231008-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 000231008 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 16 16 14 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000072 0.000021 0.024989 0.007314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.0067645289 180 420 180 55 55 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 30 30 30 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,5,6,7,9,10,12,4,8,11,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s5s8;s6s8;s2s3;s7s11;s3;s3;s1;s5;s6;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.554383 0.000000 9.072737 2.334856 0.000000 4.251761 4.309509 5.008046 0.000000 3.679056 5.300890 5.433681 1.429627 0.000000 3.755018 5.079730 6.201937 1.422210 2.437480 0.000000 5.717896 2.848251 3.715509 1.466231 2.551749 2.488643 0.000000 1.399672 7.155002 7.736247 2.855720 2.444549 2.438375 4.321089 0.000000 2.382110 6.644204 6.826585 2.467241 1.400403 2.814365 3.828629 1.421616 0.000000 2.496770 6.479875 7.468695 2.477848 2.830384 1.410350 3.800042 1.417070 2.457786 0.000000 8.084251 1.279858 1.400297 3.879627 4.579308 4.946993 2.474146 6.706681 5.973598 6.274123 0.000000 6.651767 2.424056 2.464965 2.544434 3.094056 3.790423 1.368928 5.293920 4.491858 5.013064 1.490542 0.000000 10.472740 2.775634 1.472458 6.325658 6.866436 7.417761 4.944218 9.115872 8.264712 8.743028 2.471563 3.822485 0.000000 8.984868 3.700291 1.474432 5.282809 5.313362 6.630770 4.267138 7.742179 6.629834 7.744488 2.536024 2.898295 2.519567 0.000000 1.466266 9.348753 10.139860 5.163694 4.895652 4.303125 6.591743 2.452915 3.727885 2.894069 9.042326 7.680144 11.486897 10.193635 0.000000 4.535247 5.217032 4.881254 2.192084 1.095426 3.437399 2.799607 3.430133 2.153452 3.925697 4.278729 2.820709 6.350250 4.513140 5.848572 0.000000 4.655179 4.790756 6.292070 2.174874 3.432767 1.096821 2.680926 3.429797 3.911187 2.167575 4.939599 4.049432 7.358397 6.947667 4.960089 4.348090 0.000000 6.284444 2.435658 3.986791 2.195899 3.508303 2.666883 1.100151 4.894099 4.662992 4.076272 2.598799 2.092386 4.976561 4.850443 6.964638 3.881881 2.388108 0.000000 2.555778 7.472328 7.376683 3.466731 2.182495 3.908345 4.730169 2.167317 1.094279 3.437608 6.679342 5.190208 8.842376 6.972567 4.019387 2.500593 5.005136 5.643590 0.000000 2.792443 7.173167 8.369991 3.459500 3.924173 2.169985 4.658472 2.193824 3.457589 1.093903 7.113967 5.943976 9.583210 8.741563 2.595886 5.019535 2.484349 4.737544 4.349315 0.000000 6.520775 3.386998 2.677823 2.835244 2.842023 4.232611 2.147737 5.248844 4.203673 5.263420 2.240095 1.094755 4.147252 2.503309 7.697115 2.203446 4.722826 3.084582 4.700192 6.285443 0.000000 11.044074 3.539922 2.134858 6.959775 7.426102 8.077787 5.617184 9.705586 8.809765 9.380993 3.209688 4.465472 1.107196 2.816806 12.087617 6.852096 8.045675 5.688125 9.336704 10.235723 4.682362 0.000000 10.549469 2.242435 2.090021 6.313883 7.065270 7.245481 4.862799 9.162676 8.460389 8.624173 2.486858 3.972513 1.100755 3.427420 11.452528 6.707625 7.025623 4.651019 9.148269 9.374418 4.554526 1.800639 0.000000 11.039389 3.530758 2.135830 6.953318 7.423703 8.068534 5.609759 9.700314 8.807405 9.372677 3.204236 4.461153 1.107376 2.820851 12.080904 6.853093 8.033810 5.677841 9.336713 10.225886 4.681785 1.799541 1.799873 0.000000 8.571721 4.096669 2.151094 5.071495 4.960825 6.439285 4.216251 7.374817 6.219339 7.471263 2.899463 2.918915 3.258568 1.106803 9.812788 4.114796 6.844517 4.909105 6.499325 8.489692 2.341535 3.764147 4.092417 3.306233 0.000000 8.548053 4.093176 2.150380 5.051104 4.934727 6.421847 4.199581 7.351772 6.193278 7.451827 2.891942 2.900704 3.268935 1.106560 9.790999 4.084403 6.830895 4.897252 6.471286 8.471829 2.315016 3.322393 4.097822 3.778161 1.799001 0.000000 10.042159 4.438229 2.103780 6.384851 6.382562 7.729905 5.347040 8.819756 7.674634 8.845674 3.414980 3.979381 2.520170 1.102101 11.272541 5.537058 8.023888 5.869984 7.956241 9.843539 3.596503 2.547351 3.592113 2.565131 1.782254 1.781647 0.000000 2.048921 10.379120 11.063208 6.140053 5.712999 5.367508 7.589386 3.326977 4.430606 3.965341 10.015419 8.618511 12.438816 11.025164 1.099597 6.583975 6.055739 8.017382 4.480109 3.689976 8.549919 13.021650 12.451060 13.015780 10.608762 10.586163 12.087034 0.000000 2.133583 9.256601 10.184523 5.217031 5.128349 4.230350 6.583715 2.777185 4.098224 2.880960 9.037028 7.732586 11.489498 10.328469 1.107103 6.122833 4.755005 6.856406 4.518215 2.390674 7.838629 12.171802 11.395458 12.029438 9.895906 10.038642 11.415734 1.804787 0.000000 2.133539 9.255352 10.185120 5.217197 5.128162 4.230803 6.583694 2.777200 4.097896 2.881434 9.036895 7.732959 11.490080 10.331043 1.107100 6.122333 4.755606 6.855756 4.517568 2.391303 7.839700 12.038747 11.394097 12.165551 10.063275 9.879388 11.416565 1.804850 1.810211 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,15,5,6,7,9,10,12,4,8,11,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1NC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s5s8;s6s8;s2s3;s7s11;s3;s3;s1;s5;s6;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1824588 0.1897216 0.1751429 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= 7260 NPrTT= 36945 LenC2= 6223 LenP2D= 20439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.44D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.309699031730 -670.213124272431 0.096574759298 -670.461036217261 -0.247911944830 -670.535953034224 -0.074916816963 -670.574851345326 -0.038898311102 -670.580887986873 -0.006036641547 -670.581323065388 -0.000435078515 -670.581447907491 -0.000124842104 -670.581460762372 -0.000012854881 -670.581525136844 -0.000064374472 -670.581524764893 0.000000371951 -670.581525383893 -0.000000619001 -670.581525407874 -0.000000023980 -670.581525450444 -0.000000042570 -670.581525453498 -0.000000003055 -670.581525453653 -0.000000000154 -670.581525453672 -0.000000000019 -670.581525453671 0.000000000001 -670.581525454 18 6.672478841587e+02 -3.352986774901e+03 1.120150600760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663892. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 9.32D+02 2.77D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 2.45D+02 3.78D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 1.08D+00 1.10D-01. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 4.22D-04 2.13D-03. 61 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 4.32D-08 3.19D-05. 9 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 3.59D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 1.03D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.916 7.836 138.644 0.015 -0.051 72.825 542.096 14.531 299.405 -0.054 -0.185 109.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1310.600S Wed Jan 3 22:16:57 2018 -18.80195 -18.70929 -14.02417 -9.98301 -9.97350 -9.95777 -9.93351 -9.91711 -9.91469 -9.91442 -9.91403 -9.91369 -9.91072 -9.90910 -9.90053 -0.97740 -0.92299 -0.83960 -0.78567 -0.72395 -0.68996 -0.67915 -0.65594 -0.64459 -0.62067 -0.56305 -0.55775 -0.51784 -0.48788 -0.47540 -0.45757 -0.43421 -0.42433 -0.42012 -0.41673 -0.41063 -0.40129 -0.38302 -0.37767 -0.36123 -0.35781 -0.35099 -0.34808 -0.34162 -0.32638 -0.32624 -0.31739 -0.30305 -0.29653 -0.28580 -0.24095 -0.23423 -0.18998 -0.18722 -0.18685 -0.08138 -0.04446 -0.00503 0.03655 0.05608 0.07782 0.08191 0.08515 0.08729 0.10058 0.11028 0.11311 0.12672 0.14204 0.14334 0.14409 0.15150 0.16020 0.16224 0.16490 0.17690 0.18704 0.19820 0.19934 0.20316 0.21389 0.21966 0.22474 0.24014 0.24749 0.26590 0.26928 0.27402 0.28218 0.28846 0.29151 0.29784 0.29842 0.31013 0.32194 0.33211 0.33363 0.33696 0.35673 0.36338 0.36451 0.36918 0.37521 0.38155 0.39658 0.40185 0.41323 0.41465 0.42447 0.43213 0.44380 0.45176 0.47128 0.47232 0.48592 0.49442 0.50280 0.51103 0.55444 0.56755 0.59741 0.60685 0.64192 0.64972 0.65705 0.68912 0.71464 0.72535 0.73872 0.77393 0.77665 0.80336 0.82669 0.84779 0.85873 0.86254 0.90554 0.90655 0.93423 0.94932 0.95716 1.00177 1.01304 1.02388 1.02883 1.03861 1.03990 1.06403 1.07461 1.08611 1.09990 1.11110 1.13987 1.14823 1.16427 1.21606 1.24014 1.26736 1.33548 1.36689 1.43850 1.46339 1.48728 1.71056 1.77421 22.26967 22.46499 22.50511 22.51578 22.53247 22.56704 22.57103 22.58745 22.65976 22.72173 22.76649 22.79076 31.51643 41.54760 41.58198 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 O O N 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 -0.260491 -0.313777 -0.146843 0.496274 -0.358442 -0.398678 -0.282568 0.321831 -0.361798 -0.367526 0.230690 -0.316296 -0.639940 -0.656530 -0.536842 0.225718 0.236366 0.270814 0.250710 0.242561 0.218585 0.222917 0.287927 0.223164 0.239768 0.239445 0.237107 0.247320 0.224261 0.224274 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 O N C C C C C C C C C C C C -0.260491 -0.313777 -0.146843 0.496274 -0.132724 -0.162312 -0.011754 0.321831 -0.111088 -0.124965 0.230690 -0.097712 0.094069 0.059790 0.159012 0.00000 -8.06583804e-01 1.04369570e+00 7.08063075e-03 3.07915979e+02 7.83558899e+00 1.38644019e+02 1.48454338e-02 -5.10573508e-02 7.28254627e+01 -0.0007 0.0004 0.0005 4.1418 7.3440 9.9608 27.6571 40.7553 63.9985 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9103 40.5598 63.9881 72.1033 90.3283 119.2125 134.7048 176.2401 183.1909 194.6361 204.3623 247.8345 264.2823 269.1333 363.8285 375.5482 406.5408 419.3619 435.0630 515.7757 516.1333 536.2814 607.6362 634.7565 677.2368 725.1895 740.8809 803.1537 813.2858 834.3152 873.8083 874.5800 946.4620 966.4830 977.5550 985.5857 1001.2209 1015.0700 1054.4564 1089.9699 1111.5716 1113.0715 1129.1850 1133.0314 1157.6533 1180.1141 1215.6894 1241.3934 1248.4154 1283.7837 1300.1514 1317.7777 1371.0257 1386.7414 1410.5180 1431.2671 1436.4377 1443.0077 1467.9414 1473.4493 1479.1796 1480.1379 1493.7536 1495.1719 1503.2717 1552.0864 1571.4428 1619.8814 1644.2340 2960.8066 2964.3940 2967.5384 3037.4440 3042.0428 3054.1444 3094.4077 3099.2988 3113.2109 3127.6651 3129.4240 3137.4518 3146.9497 3161.5855 3168.4829 3.1714 3.2117 4.3153 1.9783 1.7387 3.6224 1.8797 1.3029 3.8658 2.3004 6.0567 1.3817 2.5292 3.6322 3.8569 4.1769 3.0389 2.9311 4.7255 4.1628 2.4895 5.0058 4.8762 6.7329 4.3590 5.2437 3.9866 6.1364 1.3051 1.6113 4.1608 1.9267 1.3692 1.3592 2.8443 8.5740 2.6199 1.2027 1.4400 1.2267 1.2602 1.3698 2.1033 1.3519 1.3305 1.2386 1.5328 3.0473 4.8401 2.3292 1.4432 1.3910 3.2504 3.0022 1.2280 3.6338 1.1950 1.2073 1.0498 1.0769 1.1078 1.0491 1.0465 1.1281 2.5162 6.4105 6.8509 6.2350 5.6772 1.0351 1.0327 1.0367 1.1018 1.1021 1.1041 1.0973 1.0892 1.0967 1.0929 1.0961 1.0884 1.0891 1.0945 1.0963 0.0014 0.0031 0.0104 0.0061 0.0084 0.0303 0.0201 0.0238 0.0764 0.0513 0.1490 0.0500 0.1041 0.1550 0.3008 0.3471 0.2959 0.3037 0.5270 0.6525 0.3907 0.8482 1.0608 1.5983 1.1779 1.6248 1.2893 2.3322 0.5086 0.6608 1.8718 0.8683 0.7227 0.7480 1.6014 4.9071 1.5474 0.7301 0.9433 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