Gaussian 09 GINC-KIMIK2030 CBGUSER 000179524 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:11,10,9,12,6,7,8,5,4,3,1,2/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4s8;s4;s7s10;s3s6;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13840.inp" -scrdir="/scratch/" chk=000179524.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 000179524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 7 25 8 26 12 27 5 9 10 6 7 13 8 12 14 11 15 9 16 17 18 11 19 20 21 22 23 24 1.438 0.9758 1.4371 0.9813 1.437 0.9786 1.509 1.4975 1.5037 1.5463 1.5519 1.1156 1.5461 1.5286 1.123 1.5388 1.1092 1.5427 1.1086 1.1103 1.1112 1.5392 1.1069 1.1119 1.1 1.1065 1.106 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 8 12 5 5 9 4 4 4 6 6 7 5 5 5 8 8 12 1 1 1 5 5 11 2 2 2 6 6 9 4 4 4 8 8 17 4 4 4 11 11 19 7 7 7 10 10 21 3 3 3 6 6 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 26 27 9 10 10 6 7 13 7 13 13 8 12 14 12 14 14 5 11 15 11 15 15 6 9 16 9 16 16 8 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 6 23 24 23 24 24 110.3892 109.7059 110.1188 107.8751 108.3094 114.0556 108.0412 106.3429 106.8459 113.5912 111.1755 110.4713 105.0122 112.6793 108.9418 113.3772 108.0482 108.5993 107.0764 111.7701 107.8196 105.9018 111.742 112.4412 110.4569 105.4763 108.1647 106.6029 112.8831 113.0135 108.5639 106.7484 113.4384 111.2331 109.8349 107.0067 108.5027 112.8033 105.9309 111.4137 111.0094 107.0594 105.0154 112.4912 109.9624 111.8035 110.8901 106.7434 109.8818 109.4104 102.8517 111.2142 113.258 109.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 25 25 25 26 26 26 27 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 5 5 5 12 12 12 14 14 14 5 5 5 8 8 8 14 14 14 1 1 1 5 5 5 15 15 15 2 2 2 6 6 6 16 16 16 4 4 4 19 19 19 20 20 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 12 12 12 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 11 15 6 9 16 6 23 24 6 7 13 6 7 13 8 17 18 8 17 18 11 19 20 11 19 20 8 12 14 8 12 14 8 12 14 1 11 15 1 11 15 1 11 15 2 9 16 2 9 16 2 9 16 3 23 24 3 23 24 3 23 24 10 21 22 10 21 22 10 21 22 4 17 18 4 17 18 4 17 18 7 21 22 7 21 22 7 21 22 -177.4638 -61.9125 62.1529 -68.5012 176.6814 55.4982 -69.7866 52.5847 169.3366 -14.8893 -137.1746 104.8175 109.0185 -13.2669 -131.2748 3.5523 -116.4497 125.9452 -116.8084 123.1895 5.5844 -1.7862 -125.7271 117.468 118.3312 -5.6097 -122.4146 20.1271 143.9961 -95.4145 137.848 -98.283 22.3064 -96.8112 27.0579 147.6473 142.6226 23.2202 -99.5274 23.9221 -95.4803 141.7721 -101.7939 138.8037 16.0561 -131.7072 -17.6019 107.0544 104.8694 -141.0252 -16.3689 -15.5487 98.5566 -136.7871 172.6462 51.3504 -72.9679 -68.2446 170.4596 46.1412 51.8607 -69.4351 166.2465 -140.1844 97.9942 -20.8299 -23.9174 -145.7388 95.4371 98.3851 -23.4363 -142.2604 126.4915 -116.3399 1.9365 9.0407 126.2093 -115.5143 -115.5356 1.633 119.9093 16.1475 138.416 -102.5848 140.9143 -96.8172 22.1819 -99.8654 22.4031 141.4023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5063 LenP2D= 17773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.86D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00286 0.00415 0.00605 0.00660 0.01188 0.01380 0.01855 0.02255 0.02849 0.03209 0.03396 0.03978 0.04192 0.04590 0.04907 0.05169 0.05268 0.05358 0.05403 0.05548 0.05767 0.05883 0.05942 0.06093 0.06170 0.06503 0.06659 0.06802 0.06852 0.07646 0.08018 0.08320 0.09784 0.10629 0.11397 0.11829 0.12806 0.13962 0.14462 0.15924 0.16345 0.17027 0.17936 0.19143 0.20307 0.23894 0.24208 0.25811 0.26358 0.27039 0.27900 0.28113 0.29702 0.30712 0.31403 0.31519 0.32053 0.32309 0.32418 0.32558 0.32659 0.32784 0.32834 0.32937 0.33076 0.33301 0.33521 0.33860 0.38841 0.40462 0.40738 0.51034 0.51459 0.52048 RFO step: Lambda=-6.11673721D-08. 1 2 3 0.00133054 0.00000138 0.00000000 0.00000791 0.00000779 0.00000779 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 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.78256 1.87024 2.75858 1.88523 2.81855 1.87165 2.86630 2.82862 2.82212 2.92729 2.95157 2.09405 2.93048 2.89229 2.09420 2.92430 2.09966 2.90536 2.10365 2.08535 2.10739 2.93471 2.08591 2.09424 2.08808 2.09112 2.09007 2.08714 1.90003 1.83790 1.88967 1.89795 1.88208 2.02192 1.84138 1.84838 1.92342 2.00978 1.92229 1.91505 1.78788 2.01111 1.90776 1.97363 1.87842 1.89881 1.90014 2.00858 1.91030 1.81782 1.90947 1.91404 1.98000 1.93391 1.92728 1.79410 1.90451 1.91969 1.80593 1.93979 1.97344 1.96546 1.88730 1.89172 1.83718 1.92784 1.92345 1.97196 1.92582 1.87802 1.77476 1.97801 1.90308 1.97994 1.92725 1.89766 1.92373 1.92753 1.81919 1.94111 1.94007 1.90866 3.06391 -1.18697 0.97749 -0.94971 -2.95727 1.19448 -1.37885 0.77297 2.82116 -0.03003 -2.16849 2.04462 2.17533 0.03687 -2.03321 -0.40571 -2.51932 1.63175 -2.52780 1.64177 -0.49034 -0.43975 -2.57363 1.63670 1.69080 -0.44309 -2.51594 0.44790 2.59831 -1.54077 2.47921 -1.65356 0.49054 -1.62750 0.52291 2.66701 2.53015 0.37910 -1.66610 0.50283 -1.64822 2.58977 -1.67742 2.45472 0.40952 -2.78354 -0.69434 1.34296 1.32424 -2.86974 -0.83245 -0.77343 1.31578 -2.93012 -3.06353 1.07577 -1.05543 -1.01519 3.12411 0.99291 1.07079 -1.07310 3.07889 -2.70822 1.44364 -0.67253 -0.62955 -2.76088 1.40614 1.41248 -0.71884 -2.83501 2.80185 -1.38515 0.70461 0.68097 2.77715 -1.41626 -1.34547 0.75071 2.84048 0.66388 2.79388 -1.35414 2.76901 -1.38417 0.75099 -1.41099 0.71901 2.85418 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00008 0.00003 0.00001 -0.00005 -0.00006 0.00010 -0.00018 -0.00013 -0.00014 -0.00010 -0.00001 0.00003 -0.00008 -0.00011 0.00002 0.00008 -0.00001 -0.00001 0.00004 -0.00006 0.00005 0.00003 0.00006 -0.00011 0.00008 0.00002 0.00002 0.00001 -0.00001 0.00014 -0.00035 0.00013 0.00026 0.00020 -0.00013 -0.00010 0.00030 -0.00002 0.00000 -0.00003 -0.00005 -0.00014 -0.00006 -0.00001 0.00027 0.00000 0.00006 -0.00014 -0.00009 -0.00005 0.00004 0.00020 0.00006 0.00001 -0.00011 0.00002 -0.00014 0.00018 0.00015 0.00020 -0.00015 -0.00005 -0.00013 -0.00003 0.00000 -0.00009 0.00022 -0.00018 0.00005 0.00000 0.00009 -0.00022 -0.00012 0.00001 0.00012 0.00011 -0.00005 0.00005 -0.00012 0.00012 -0.00004 0.00003 0.00169 0.00158 0.00166 -0.00107 -0.00114 -0.00129 0.00296 0.00311 0.00310 -0.00150 -0.00136 -0.00142 -0.00099 -0.00085 -0.00091 0.00141 0.00127 0.00127 0.00082 0.00068 0.00068 0.00086 0.00113 0.00104 0.00137 0.00164 0.00155 0.00098 0.00086 0.00072 0.00076 0.00064 0.00050 0.00070 0.00058 0.00043 0.00035 0.00051 0.00029 0.00059 0.00075 0.00053 0.00063 0.00079 0.00058 -0.00017 -0.00012 0.00003 0.00003 0.00008 0.00023 -0.00016 -0.00011 0.00005 -0.00072 -0.00082 -0.00092 -0.00088 -0.00099 -0.00108 -0.00054 -0.00064 -0.00074 0.00003 0.00007 0.00016 -0.00001 0.00003 0.00012 0.00009 0.00013 0.00022 -0.00071 -0.00040 -0.00055 -0.00079 -0.00048 -0.00063 -0.00072 -0.00041 -0.00056 -0.00054 -0.00075 -0.00050 -0.00076 -0.00096 -0.00071 -0.00084 -0.00104 -0.00079 0.00004 -0.00002 -0.00011 0.00000 0.00005 0.00002 -0.00016 -0.00008 -0.00005 0.00012 -0.00008 -0.00001 0.00001 0.00007 0.00001 0.00004 -0.00001 0.00006 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00007 -0.00005 -0.00002 -0.00002 -0.00001 -0.00007 0.00006 0.00003 -0.00002 0.00017 0.00012 0.00008 -0.00011 0.00002 0.00007 -0.00005 -0.00001 -0.00024 0.00006 0.00016 0.00000 0.00002 -0.00001 -0.00012 0.00005 0.00018 0.00004 -0.00007 -0.00009 0.00020 0.00002 0.00006 0.00000 -0.00018 -0.00011 -0.00001 -0.00001 -0.00004 0.00008 0.00004 -0.00004 -0.00006 0.00001 0.00009 0.00001 -0.00008 0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00001 0.00013 -0.00003 -0.00002 -0.00003 -0.00007 0.00002 0.00028 0.00028 0.00033 0.00027 0.00014 0.00023 0.00098 0.00101 0.00100 -0.00042 -0.00049 -0.00042 -0.00017 -0.00023 -0.00017 0.00023 0.00014 0.00024 -0.00007 -0.00015 -0.00006 0.00019 0.00020 0.00010 0.00039 0.00040 0.00030 0.00042 0.00029 0.00045 0.00038 0.00025 0.00041 0.00038 0.00025 0.00041 0.00021 0.00019 0.00031 0.00014 0.00012 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-0.00004 0.00003 0.00005 -0.00017 -0.00014 0.00004 0.00008 0.00012 0.00007 0.00002 -0.00013 0.00009 -0.00011 0.00005 0.00196 0.00186 0.00199 -0.00079 -0.00100 -0.00107 0.00394 0.00412 0.00411 -0.00192 -0.00183 -0.00183 -0.00116 -0.00108 -0.00108 0.00163 0.00142 0.00152 0.00073 0.00052 0.00062 0.00104 0.00132 0.00113 0.00177 0.00205 0.00187 0.00140 0.00115 0.00117 0.00115 0.00090 0.00092 0.00107 0.00082 0.00084 0.00057 0.00071 0.00061 0.00072 0.00086 0.00076 0.00081 0.00095 0.00085 -0.00057 -0.00039 -0.00044 -0.00028 -0.00010 -0.00015 -0.00047 -0.00030 -0.00035 -0.00045 -0.00059 -0.00063 -0.00087 -0.00101 -0.00105 -0.00051 -0.00065 -0.00069 0.00002 0.00002 0.00009 -0.00011 -0.00011 -0.00004 -0.00011 -0.00011 -0.00004 -0.00036 -0.00004 -0.00017 -0.00069 -0.00036 -0.00050 -0.00036 -0.00003 -0.00017 -0.00066 -0.00081 -0.00056 -0.00089 -0.00104 -0.00079 -0.00099 -0.00114 -0.00089 2.78252 1.87025 2.75847 1.88519 2.81854 1.87177 2.86598 2.82842 2.82193 2.92731 2.95149 2.09408 2.93039 2.89225 2.09424 2.92441 2.09963 2.90540 2.10370 2.08532 2.10746 2.93470 2.08595 2.09419 2.08811 2.09112 2.09008 2.08715 1.89995 1.83811 1.88934 1.89810 1.88253 2.02222 1.84135 1.84818 1.92374 2.00981 1.92223 1.91501 1.78762 2.01103 1.90785 1.97362 1.87871 1.89881 1.90007 2.00849 1.91039 1.81783 1.90943 1.91413 1.98025 1.93393 1.92723 1.79414 1.90419 1.91975 1.80610 1.93996 1.97324 1.96548 1.88720 1.89165 1.83714 1.92775 1.92376 1.97180 1.92578 1.87805 1.77481 1.97784 1.90294 1.97998 1.92733 1.89777 1.92381 1.92755 1.81906 1.94120 1.93996 1.90870 3.06587 -1.18511 0.97948 -0.95050 -2.95827 1.19341 -1.37491 0.77708 2.82526 -0.03195 -2.17032 2.04278 2.17417 0.03579 -2.03429 -0.40407 -2.51790 1.63327 -2.52706 1.64229 -0.48972 -0.43870 -2.57232 1.63783 1.69257 -0.44104 -2.51407 0.44930 2.59946 -1.53961 2.48037 -1.65266 0.49146 -1.62643 0.52373 2.66785 2.53072 0.37981 -1.66549 0.50354 -1.64736 2.59053 -1.67661 2.45566 0.41037 -2.78411 -0.69473 1.34251 1.32396 -2.86985 -0.83260 -0.77390 1.31548 -2.93046 -3.06398 1.07519 -1.05606 -1.01606 3.12310 0.99185 1.07028 -1.07374 3.07820 -2.70820 1.44366 -0.67244 -0.62966 -2.76099 1.40610 1.41238 -0.71895 -2.83505 2.80149 -1.38519 0.70444 0.68028 2.77679 -1.41676 -1.34583 0.75068 2.84031 0.66322 2.79306 -1.35470 2.76813 -1.38521 0.75020 -1.41197 0.71787 2.85329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.005618 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.744925e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 7 25 8 26 12 27 5 9 10 6 7 13 8 12 14 11 15 9 16 17 18 11 19 20 21 22 23 24 1.4725 0.9897 1.4598 0.9976 1.4915 0.9904 1.5168 1.4968 1.4934 1.5491 1.5619 1.1081 1.5507 1.5305 1.1082 1.5475 1.1111 1.5375 1.1132 1.1035 1.1152 1.553 1.1038 1.1082 1.105 1.1066 1.106 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 8 12 5 5 9 4 4 4 6 6 7 5 5 5 8 8 12 1 1 1 5 5 11 2 2 2 6 6 9 4 4 4 8 8 17 4 4 4 11 11 19 7 7 7 10 10 21 3 3 3 6 6 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 26 27 9 10 10 6 7 13 7 13 13 8 12 14 12 14 14 5 11 15 11 15 15 6 9 16 9 16 16 8 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 6 23 24 23 24 24 108.8636 105.3041 108.2699 108.7448 107.8355 115.8474 105.503 105.9044 110.2038 115.1522 110.139 109.7241 102.438 115.2284 109.3067 113.0808 107.6256 108.7937 108.8701 115.0833 109.4523 104.1536 109.4047 109.6662 113.4455 110.8051 110.4248 102.7945 109.1207 109.99 103.472 111.1416 113.0697 112.6127 108.1345 108.3874 105.2628 110.4571 110.2058 112.9851 110.3411 107.6026 101.686 113.3318 109.0383 113.4422 110.423 108.7276 110.2219 110.4396 104.2319 111.2176 111.1577 109.358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 25 25 25 26 26 26 27 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 5 5 5 12 12 12 14 14 14 5 5 5 8 8 8 14 14 14 1 1 1 5 5 5 15 15 15 2 2 2 6 6 6 16 16 16 4 4 4 19 19 19 20 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 7 7 7 8 8 8 12 12 12 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 5 11 15 6 9 16 6 23 24 6 7 13 6 7 13 8 17 18 8 17 18 11 19 20 11 19 20 8 12 14 8 12 14 8 12 14 1 11 15 1 11 15 1 11 15 2 9 16 2 9 16 2 9 16 3 23 24 3 23 24 3 23 24 10 21 22 10 21 22 10 21 22 4 17 18 4 17 18 4 17 18 7 21 22 7 21 22 7 21 175.549 -68.0081 56.0058 -54.4145 -169.439 68.4385 -79.0025 44.2877 161.6404 -1.7206 -124.2455 117.148 124.6372 2.1123 -116.4942 -23.2453 -144.3465 93.4924 -144.8322 94.0666 -28.0945 -25.1955 -147.4584 93.776 96.8756 -25.3873 -144.1529 25.6627 148.8721 -88.2797 142.0484 -94.7421 28.106 -93.2491 29.9604 152.8086 144.9669 21.7211 -95.4602 28.8098 -94.4361 148.3826 -96.1091 140.645 23.4637 -159.4851 -39.7825 76.9457 75.8734 -164.424 -47.6957 -44.3141 75.3885 -167.8832 -175.5273 61.6372 -60.4716 -58.1664 178.9981 56.8893 61.3516 -61.4839 176.4073 -155.1696 82.7143 -38.5332 -36.0706 -158.1866 80.5659 80.9294 -41.1867 -162.4342 160.5341 -79.3635 40.3713 39.0169 159.1193 -81.146 -77.0898 43.0126 162.7474 38.0375 160.0774 -77.5865 158.6528 -79.3073 43.0288 -80.8437 41.1962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,10,9,12,6,7,8,5,4,3,1,2/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4s8;s4;s7s10;s3s6;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.623999 0.000000 4.040137 3.383799 0.000000 3.592197 3.470668 4.851312 0.000000 2.405562 3.566024 3.810086 1.509025 0.000000 2.657075 2.451259 2.428104 2.472566 1.546317 0.000000 1.437989 4.532477 4.627328 2.450180 1.551877 2.592330 0.000000 4.078727 1.437066 3.056056 2.468441 2.453580 1.546100 3.741068 0.000000 4.439443 2.372367 4.519959 1.497480 2.430395 2.476551 3.625972 1.542674 0.000000 3.626124 4.130233 5.821961 1.503675 2.442100 3.408911 2.442204 3.550108 2.517776 0.000000 2.465187 4.553597 5.587592 2.469644 2.466755 3.364395 1.538817 4.075660 3.559218 1.539196 0.000000 3.190128 3.435038 1.437047 3.754716 2.559363 1.528570 3.491337 2.569513 3.755682 4.820049 4.624511 0.000000 3.026389 4.340485 4.037782 2.120714 1.115592 2.209505 2.205412 3.033499 3.033582 3.240453 3.346208 2.627358 0.000000 2.256204 2.434141 2.612523 3.021642 2.186207 1.122970 2.601211 2.174238 3.040826 3.503350 3.121970 2.166232 3.070983 0.000000 2.067476 5.557984 5.352129 3.058091 2.216760 3.468190 1.109233 4.628605 4.409730 3.046336 2.213940 4.099697 2.370764 3.625705 0.000000 4.877092 2.070609 2.983127 3.212689 3.134015 2.225389 4.568795 1.108585 2.223958 4.483719 5.078324 2.633882 3.375459 3.029644 5.337720 0.000000 5.359645 3.111566 5.101742 2.105577 3.123214 3.282324 4.444049 2.203009 1.110297 3.243564 4.456293 4.310596 3.395138 4.025525 5.067964 2.378406 0.000000 4.914210 2.328458 5.154067 2.191137 3.254840 3.193566 4.159005 2.185870 1.111234 2.579366 3.693226 4.582301 4.022337 3.430633 5.027789 2.955447 1.785870 0.000000 4.303305 3.890576 6.162994 2.185534 3.254750 3.850852 3.336732 3.667329 2.569265 1.106943 2.199673 5.358625 4.150005 3.783320 4.070049 4.647686 3.325880 2.143584 0.000000 4.381399 5.134122 6.761160 2.101259 3.133779 4.334086 3.045405 4.444054 3.230097 1.111935 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13228 0.85954 0.93974 0.90626 1.13876 1.10114 1.22699 0.40512 0.32111 0.42430 1.13230 0.85950 0.94299 0.90178 1.15437 1.26091 1.04499 0.36129 0.47600 0.31478 1.13229 0.85956 0.94257 0.89212 1.13652 1.26644 1.05951 0.40919 0.45926 0.27350 1.15951 0.83071 0.84104 0.76265 0.91154 0.91261 1.15468 0.09178 0.10869 0.32940 1.17441 0.81398 0.73170 0.60690 0.86686 0.78559 0.92874 0.06128 0.02940 0.21852 1.17432 0.81398 0.73015 0.54744 0.85698 0.87119 0.90762 0.01504 -0.01241 0.22586 1.17446 0.81406 0.74712 0.54901 0.87465 0.80762 0.86353 0.10588 0.09969 0.09154 1.17445 0.81400 0.74452 0.58341 0.92440 0.88372 0.74224 0.18268 0.06432 0.01249 1.17436 0.81412 0.73652 0.63471 0.81082 0.88048 0.93853 0.06452 0.13015 0.24156 1.17437 0.81421 0.73526 0.61226 0.84236 0.89464 0.88411 0.12424 0.11921 0.18740 1.17428 0.81420 0.72768 0.61524 0.91599 0.86105 0.90139 0.21722 0.09193 0.18569 1.17440 0.81416 0.74579 0.62145 0.80261 0.94759 0.84430 0.10982 0.23980 0.12015 0.51699 0.24357 0.50195 0.22361 0.52012 0.25307 0.51928 0.25015 0.51630 0.26142 0.50865 0.26362 0.51575 0.27647 0.51634 0.26299 0.51648 0.25350 0.51023 0.25826 0.51594 0.25845 0.51676 0.26691 0.49475 0.15854 0.49099 0.16860 0.49420 0.16850 -2.5985 2.4023 0.8881 3.6486 -71.5851 -71.2183 -72.2100 -5.0204 -1.4210 3.8731 0.0860 0.4529 -0.5389 -5.0204 -1.4210 3.8731 -29.9238 12.6036 8.7046 -11.2499 1.0147 16.5345 13.0823 12.4522 9.6235 10.4227 -1452.6667 -844.6412 -297.7016 -121.4261 23.1921 -56.8674 58.2429 -11.2509 22.9512 -362.2552 -249.2208 -196.9213 30.0896 -18.7233 -8.8352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,10,9,12,6,7,8,5,4,3,1,2/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4s8;s4;s7s10;s3s6;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087793 0.000000 4.339261 2.915215 0.000000 3.663160 3.675475 4.839723 0.000000 2.468880 3.735486 3.893230 1.516778 0.000000 2.784772 2.517363 2.478970 2.440537 1.549056 0.000000 1.472468 4.889627 4.805040 2.457351 1.561906 2.625985 0.000000 4.234486 1.459776 2.988575 2.382554 2.416434 1.550742 3.762354 0.000000 4.411938 2.467596 4.434555 1.496841 2.449558 2.413408 3.542089 1.537451 0.000000 3.735513 4.792929 5.989418 1.493402 2.432784 3.516402 2.404152 3.688868 2.533759 0.000000 2.548489 5.043043 5.697996 2.421375 2.452805 3.360986 1.547473 4.080079 3.327091 1.552980 0.000000 3.239617 3.212026 1.491514 3.783296 2.600613 1.530535 3.528342 2.570656 3.808354 4.909662 4.625151 0.000000 3.026073 4.340208 4.100955 2.165528 1.108126 2.193064 2.199033 2.946618 3.178459 3.158559 3.334062 2.678619 0.000000 2.498691 2.640370 2.725153 2.919724 2.182391 1.108202 2.671500 2.161861 2.742801 3.624105 3.117211 2.159517 3.063997 0.000000 2.119521 5.836243 5.585513 3.004005 2.197094 3.503174 1.111092 4.592564 4.323068 2.811635 2.187803 4.190206 2.343928 3.720885 0.000000 4.862857 2.122347 3.188497 2.769639 2.780982 2.185164 4.305353 1.113202 2.184752 4.234749 4.813725 2.724417 2.894766 3.075833 4.947510 0.000000 5.471988 2.922042 5.195813 2.156343 3.346651 3.393682 4.495138 2.210477 1.103522 3.089287 4.190478 4.658193 3.872820 3.812538 5.153481 2.461721 0.000000 4.447665 2.560530 4.725463 2.189144 3.026167 2.807224 3.741258 2.162100 1.115180 2.666056 3.176865 4.274208 3.960016 2.680244 4.657261 3.076660 1.799379 0.000000 4.589059 4.888838 6.543258 2.144979 3.341440 4.147358 3.387602 4.011353 2.603245 1.103814 2.229107 5.635355 4.132491 4.120042 3.879175 4.635783 2.926585 2.437112 0.000000 4.261172 5.736768 6.777480 2.145152 2.973769 4.309611 2.818678 4.517266 3.400324 1.108223 2.199183 5.568404 3.380513 4.557123 2.784275 4.869681 3.764144 3.699911 1.785058 0.000000 3.045216 6.125863 6.690427 3.397238 3.432066 4.415749 2.229359 5.184476 4.367912 2.235622 1.104962 5.590066 4.178063 4.115482 2.468063 5.897989 5.154610 4.154092 2.748062 2.485165 0.000000 2.665451 4.569629 5.383584 2.819246 2.848558 3.239049 2.176313 3.896764 3.230590 2.198994 1.106572 4.554598 3.892688 2.666295 3.079763 4.816119 4.168737 2.750871 2.486956 3.102335 1.797387 0.000000 2.704362 4.189023 2.144775 4.300733 2.892680 2.188857 3.356882 3.533392 4.584168 5.205854 4.635805 1.106017 2.912933 2.522911 3.901467 3.758707 5.517938 4.958308 6.032978 5.789771 5.461832 4.620959 0.000000 3.994047 3.615785 2.062629 3.963838 2.882183 2.186929 4.033517 2.815620 4.071694 5.242940 5.206602 1.104467 2.554719 3.089538 4.492695 2.510893 4.738443 4.767022 6.010795 5.754685 6.172504 5.304749 1.803591 0.000000 0.989686 5.999790 5.231439 4.400901 3.331729 3.762437 2.022367 5.181798 5.229529 4.185415 2.802388 4.184297 3.840550 3.378788 2.356651 5.833508 6.277960 5.169454 5.005219 4.597719 2.934602 2.957365 3.534468 4.928941 0.000000 5.148307 0.997621 2.118592 4.306269 4.040062 2.613957 5.180709 1.973563 3.295397 5.483952 5.567444 2.804607 4.518547 2.765081 6.107353 2.394814 3.811250 3.450892 5.707970 6.400651 6.646300 5.098605 3.776849 3.215759 6.075493 0.000000 4.171935 3.256875 0.990436 5.224988 4.241006 2.804576 4.880691 3.504837 4.813565 6.199889 5.689810 2.032682 4.612277 2.654757 5.734157 3.941907 5.670689 4.893444 6.716232 7.053260 6.618271 5.236783 2.313351 2.870800 4.968767 2.503084 0.000000 1.3225358 0.7801436 0.5555994 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= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5048 LenP2D= 17726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.233240924046 -593.279515676507 -0.046274752461 -593.461376834542 -0.181861158034 -593.466038788925 -0.004661954383 -593.469703192013 -0.003664403088 -593.469744610637 -0.000041418624 -593.469750767645 -0.000006157009 -593.469851894288 -0.000101126643 -593.469852157000 -0.000000262712 -593.469852288784 -0.000000131784 -593.469852361083 -0.000000072299 -593.469852363052 -0.000000001969 -593.469852363107 -0.000000000056 -593.469852363126 -0.000000000019 -593.469852363117 0.000000000009 -593.469852363 15 5.910637358107e+02 -2.986942355558e+03 1.003355883245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02234085e+00 9.45141618e-01 3.49387304e-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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016900836 0.016750613 0.006906638 0.004314054 -0.012037944 0.024134228 0.027419562 -0.002171111 0.009668995 0.001784180 0.004715168 0.022290106 -0.004978819 -0.004857092 -0.012202349 -0.004228177 0.001373996 -0.005677013 -0.003327206 -0.003077220 -0.006594739 -0.002644403 0.000947305 -0.000393690 0.000047639 -0.010093943 -0.020531647 -0.012451724 -0.009530829 -0.013194745 -0.003836167 -0.003381495 0.003003016 -0.008032374 0.002357524 -0.005629151 0.001854645 0.004039043 0.005457582 0.002001183 -0.004413278 -0.010225707 -0.001490327 -0.005979915 -0.002282496 -0.002795515 0.002714593 -0.005680498 0.003984735 -0.000914860 0.004031012 -0.000481970 0.005203392 -0.001687107 0.002817259 -0.000668187 -0.001193304 -0.002340031 0.001139775 0.005721230 -0.003342521 0.001062428 -0.000873959 0.003773025 0.000911107 -0.001672266 -0.003963046 -0.000437833 -0.003357929 -0.006191349 -0.001229350 -0.001922346 -0.008322750 0.007155922 0.003993181 0.007116537 0.005137746 0.000654575 -0.003587276 0.005284443 0.007258383 0.027419562 0.007796468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.487014837832 -593.487038187525 -0.000023349693 -593.487038159389 0.000000028136 -593.487038358995 -0.000000199605 -593.487038367704 -0.000000008710 -593.487038369714 -0.000000002010 -593.487038369742 -0.000000000028 -593.487038369736 0.000000000006 -593.487038370 8 5.906806576358e+02 -2.975173241462e+03 9.975713535278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771923 -18.770446 -18.737284 -13.983001 -9.959110 -9.943662 -9.938878 -9.928307 -9.922166 -9.909186 -9.901308 -9.898278 -0.938703 -0.932594 -0.908536 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85948 0.94306 0.92161 1.12117 1.05107 1.26622 0.39237 0.30243 0.46929 1.13234 0.85947 0.94372 0.91472 1.07627 1.21263 1.15352 0.30381 0.43551 0.41766 1.13236 0.85951 0.94507 0.91289 1.11228 1.26679 1.05249 0.41165 0.47897 0.28342 1.15944 0.83081 0.83232 0.76475 0.88696 0.93783 1.16905 0.06064 0.13483 0.31139 1.17440 0.81403 0.72997 0.60349 0.86667 0.78511 0.92892 0.04217 0.00479 0.23530 1.17430 0.81403 0.72881 0.53347 0.85662 0.87304 0.90938 0.03275 -0.00741 0.20250 1.17449 0.81404 0.74270 0.56905 0.88258 0.77737 0.86870 0.11882 0.07363 0.09760 1.17444 0.81402 0.73851 0.57430 0.83631 0.87450 0.83234 0.09281 0.07109 0.10058 1.17435 0.81416 0.73556 0.63191 0.82299 0.91189 0.89355 0.06999 0.17268 0.19146 1.17436 0.81423 0.73484 0.62584 0.81486 0.90197 0.90627 0.09067 0.13780 0.22839 1.17431 0.81421 0.72736 0.61969 0.91125 0.85418 0.89769 0.23685 0.09685 0.15134 1.17443 0.81414 0.74264 0.65287 0.76051 0.95313 0.86236 0.08729 0.21978 0.16140 0.51987 0.24523 0.51168 0.22508 0.51869 0.27301 0.51610 0.28247 0.51696 0.25148 0.51067 0.29333 0.51546 0.25853 0.51651 0.25724 0.51338 0.26072 0.51020 0.26524 0.51317 0.24160 0.51571 0.26860 0.48886 0.16572 0.47406 0.17654 0.48746 0.16401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.459038 -0.449672 -0.455432 -0.088019 -0.184845 -0.117479 -0.118986 -0.108889 -0.418539 -0.429235 -0.483724 -0.428555 0.234901 0.263241 0.208299 0.201428 0.231554 0.196002 0.226018 0.226244 0.225894 0.224558 0.245228 0.215681 0.345428 0.349407 0.348531 0.00000 -1.42474539e+00 1.19976428e+00 1.37367508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6213 3.0495 0.3492 4.7472 -71.5439 -72.0434 -72.9108 -0.0071 -1.6454 3.0524 0.6221 0.1227 -0.7448 -0.0071 -1.6454 3.0524 -41.7746 16.8013 5.3748 -18.0659 16.5322 9.1011 6.7418 12.7512 8.2182 14.4868 -1573.7357 -815.2497 -251.8819 -70.1656 -4.0216 -39.4339 46.8339 -42.0290 17.5855 -379.8650 -274.8819 -191.9069 46.2303 -28.8623 6.8957 0 -593.4870384 6.783E-9 2.685E-5 0.4625498,0.0911899,-0.5537397,-0.005293,-1.2233415,2.2693704 C01 [X(C8H15N1O3)] -1.4247454 1.1997643 0.1373675 @ 0.000030046 0.000011317 -0.000000685 -0.000015917 0.000030617 -0.000052406 0.000010853 -0.000000704 -0.000048763 -0.000023922 0.000066802 0.000073529 0.000042600 -0.000079217 -0.000049005 -0.000018837 -0.000037072 0.000036634 -0.000030294 0.000003884 -0.000024101 0.000011867 -0.000010789 0.000072273 0.000005726 0.000004757 -0.000077771 0.000026629 -0.000025764 -0.000040564 -0.000020044 -0.000039099 0.000034547 -0.000009763 0.000022966 0.000017252 -0.000000443 0.000018760 0.000000216 0.000006074 0.000020741 0.000000743 0.000005996 -0.000009528 0.000003006 0.000006309 0.000017405 -0.000020065 0.000001155 0.000012556 0.000009991 -0.000002478 0.000005328 0.000026297 0.000016619 -0.000003750 0.000003830 0.000000007 0.000002628 0.000018138 -0.000005097 0.000008357 -0.000004874 0.000013518 0.000001440 -0.000004951 -0.000006647 0.000006858 -0.000005607 -0.000000855 -0.000014613 0.000000663 -0.000019140 -0.000010957 0.000009233 0.000008374 -0.000010145 -0.000007332 -0.000032338 0.000007223 0.000029768 158.09049999999996 AuxInfo=1/0/N:11,10,9,12,6,7,8,5,4,3,1,2/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4s8;s4;s7s10;s3s6;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000179524 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,10,9,12,6,7,8,5,4,3,1,2/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4s8;s4;s7s10;s3s6;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14605.inp" -scrdir="/scratch/" chk=000179524-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 000179524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000073 0.029623 0.009872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.423063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.4341973501 150 348 150 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,10,9,12,6,7,8,5,4,3,1,2/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4s8;s4;s7s10;s3s6;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087793 0.000000 4.339260 2.915214 0.000000 3.663160 3.675476 4.839723 0.000000 2.468880 3.735486 3.893229 1.516778 0.000000 2.784772 2.517363 2.478970 2.440537 1.549055 0.000000 1.472469 4.889627 4.805040 2.457350 1.561906 2.625985 0.000000 4.234486 1.459776 2.988575 2.382554 2.416433 1.550742 3.762354 0.000000 4.411937 2.467597 4.434555 1.496841 2.449558 2.413407 3.542088 1.537451 0.000000 3.735514 4.792929 5.989418 1.493402 2.432785 3.516402 2.404152 3.688868 2.533758 0.000000 2.548489 5.043043 5.697995 2.421375 2.452805 3.360985 1.547473 4.080079 3.327091 1.552981 0.000000 3.239617 3.212025 1.491514 3.783296 2.600612 1.530535 3.528341 2.570656 3.808354 4.909662 4.625151 0.000000 3.026073 4.340208 4.100955 2.165527 1.108126 2.193064 2.199033 2.946618 3.178459 3.158559 3.334063 2.678620 0.000000 2.498691 2.640370 2.725153 2.919724 2.182391 1.108201 2.671500 2.161860 2.742801 3.624105 3.117211 2.159516 3.063997 0.000000 2.119522 5.836243 5.585513 3.004004 2.197095 3.503174 1.111092 4.592564 4.323068 2.811635 2.187802 4.190206 2.343928 3.720885 0.000000 4.862857 2.122347 3.188497 2.769640 2.780981 2.185164 4.305353 1.113202 2.184753 4.234750 4.813726 2.724416 2.894766 3.075833 4.947510 0.000000 5.471988 2.922043 5.195813 2.156343 3.346652 3.393682 4.495138 2.210478 1.103523 3.089287 4.190479 4.658193 3.872819 3.812539 5.153481 2.461722 0.000000 4.447665 2.560531 4.725463 2.189144 3.026167 2.807224 3.741258 2.162100 1.115180 2.666056 3.176865 4.274208 3.960016 2.680245 4.657260 3.076660 1.799379 0.000000 4.589060 4.888838 6.543257 2.144979 3.341440 4.147358 3.387602 4.011353 2.603244 1.103814 2.229108 5.635355 4.132491 4.120042 3.879174 4.635783 2.926585 2.437112 0.000000 4.261172 5.736769 6.777481 2.145152 2.973770 4.309612 2.818678 4.517267 3.400325 1.108223 2.199184 5.568404 3.380514 4.557124 2.784275 4.869681 3.764144 3.699912 1.785058 0.000000 3.045216 6.125863 6.690427 3.397238 3.432066 4.415748 2.229359 5.184475 4.367912 2.235622 1.104961 5.590065 4.178063 4.115482 2.468062 5.897989 5.154609 4.154092 2.748063 2.485165 0.000000 2.665451 4.569630 5.383584 2.819246 2.848559 3.239049 2.176313 3.896765 3.230590 2.198994 1.106572 4.554598 3.892689 2.666296 3.079762 4.816120 4.168737 2.750871 2.486957 3.102335 1.797386 0.000000 2.704361 4.189024 2.144775 4.300733 2.892680 2.188858 3.356881 3.533392 4.584168 5.205854 4.635805 1.106018 2.912934 2.522911 3.901467 3.758707 5.517939 4.958308 6.032978 5.789771 5.461832 4.620959 0.000000 3.994047 3.615785 2.062630 3.963838 2.882183 2.186930 4.033517 2.815620 4.071695 5.242941 5.206603 1.104467 2.554720 3.089538 4.492695 2.510893 4.738444 4.767022 6.010796 5.754685 6.172503 5.304750 1.803592 0.000000 0.989687 5.999790 5.231439 4.400900 3.331729 3.762437 2.022367 5.181798 5.229528 4.185415 2.802387 4.184297 3.840551 3.378789 2.356651 5.833508 6.277960 5.169454 5.005219 4.597719 2.934602 2.957365 3.534468 4.928941 0.000000 5.148307 0.997621 2.118592 4.306270 4.040062 2.613957 5.180709 1.973563 3.295397 5.483953 5.567444 2.804607 4.518548 2.765081 6.107353 2.394815 3.811251 3.450893 5.707970 6.400652 6.646300 5.098606 3.776849 3.215759 6.075493 0.000000 4.171934 3.256875 0.990436 5.224988 4.241006 2.804576 4.880691 3.504837 4.813564 6.199889 5.689809 2.032682 4.612277 2.654757 5.734157 3.941907 5.670689 4.893445 6.716232 7.053261 6.618271 5.236783 2.313352 2.870800 4.968767 2.503084 0.000000 C8H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,10,9,12,6,7,8,5,4,3,1,2/rA:27OOONCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4s8;s4;s7s10;s3s6;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3225359 0.7801436 0.5555994 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 5048 LenP2D= 17726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.267387396875 -593.313518688581 -0.046131291705 -593.477579081577 -0.164060392996 -593.483226317244 -0.005647235667 -593.487182049812 -0.003955732568 -593.487231077740 -0.000049027928 -593.487239175128 -0.000008097388 -593.487239697197 -0.000000522069 -593.487043249941 0.000196447256 -593.487043504822 -0.000000254881 -593.487043488926 0.000000015896 -593.487043516992 -0.000000028066 -593.487043517223 -0.000000000231 -593.487043517294 -0.000000000071 -593.487043517283 0.000000000011 -593.487043517 15 5.906805953149e+02 -2.975173045737e+03 9.975712095551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.76D-15 1.19D-09 XBig12= 9.00D+01 1.47D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.76D-15 1.19D-09 XBig12= 7.57D+00 3.63D-01. 81 vectors produced by pass 2 Test12= 5.76D-15 1.19D-09 XBig12= 2.08D-02 2.24D-02. 81 vectors produced by pass 3 Test12= 5.76D-15 1.19D-09 XBig12= 5.84D-06 2.02D-04. 43 vectors produced by pass 4 Test12= 5.76D-15 1.19D-09 XBig12= 3.82D-10 2.81D-06. 3 vectors produced by pass 5 Test12= 5.76D-15 1.19D-09 XBig12= 3.79D-14 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.101 -0.033 100.370 0.573 0.035 81.660 161.882 1.093 155.175 4.906 0.343 143.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161.800S Sat Oct 7 17:02:16 2017 -18.77193 -18.77044 -18.73728 -13.98299 -9.95912 -9.94367 -9.93888 -9.92832 -9.92217 -9.90918 -9.90132 -9.89829 -0.93871 -0.93259 -0.90853 -0.84886 -0.72629 -0.70395 -0.64251 -0.63451 -0.57583 -0.53784 -0.52325 -0.49944 -0.46704 -0.46480 -0.45084 -0.42173 -0.41352 -0.40432 -0.38769 -0.37109 -0.35686 -0.34635 -0.33649 -0.33243 -0.32182 -0.31564 -0.30162 -0.30137 -0.28729 -0.28647 -0.25737 -0.22915 -0.22509 -0.19983 -0.15694 0.01900 0.02797 0.06152 0.08688 0.09468 0.09773 0.10173 0.11131 0.12055 0.12242 0.12780 0.13088 0.15387 0.15503 0.15870 0.16706 0.17466 0.18170 0.18670 0.19362 0.19916 0.20528 0.21917 0.22870 0.24662 0.25463 0.26680 0.27871 0.28222 0.29631 0.31496 0.32644 0.33908 0.35112 0.36471 0.36913 0.38635 0.39321 0.40723 0.41891 0.42223 0.43034 0.44493 0.45255 0.46479 0.48108 0.49024 0.51866 0.55020 0.56120 0.58064 0.61867 0.65317 0.66688 0.68686 0.71183 0.75588 0.80047 0.80894 0.83317 0.84396 0.86014 0.87656 0.88917 0.90213 0.92013 0.92695 0.94237 0.97729 0.98872 1.01351 1.02655 1.03814 1.06935 1.09577 1.10856 1.10940 1.13949 1.15526 1.16569 1.20121 1.22779 1.25580 1.28647 1.37216 1.37869 1.45092 1.62527 1.66867 1.74063 1.76935 22.43385 22.50145 22.56573 22.59380 22.63374 22.65860 22.66265 22.69367 31.56589 41.47279 41.50749 41.55210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.459021 -0.449666 -0.455428 -0.088018 -0.185114 -0.117731 -0.118860 -0.108792 -0.418298 -0.429091 -0.483917 -0.428449 0.235013 0.263291 0.208257 0.201400 0.231528 0.195921 0.225982 0.226208 0.225924 0.224574 0.245223 0.215681 0.345436 0.349410 0.348537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.113585 -0.100257 -0.106891 -0.088018 0.049899 0.145560 0.089397 0.092608 0.009151 0.023099 -0.033420 0.032456 0.00000 1.34360251e+00 1.26397158e+00 -2.93413363e-01 1.10100890e+02 -3.30827501e-02 1.00370312e+02 5.72954814e-01 3.51473614e-02 8.16595426e+01 -11.0605 -8.8189 -0.0005 0.0002 0.0003 14.2100 44.9771 100.6721 104.2793 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 44.8056 100.6426 104.2577 149.6581 180.0925 190.7136 269.1672 273.8875 313.7041 333.9743 336.6235 363.2765 403.9877 476.2746 512.3312 533.7422 549.7782 580.7399 608.0448 656.8184 820.2567 836.5988 846.4230 889.6076 920.8792 938.1231 964.1658 985.6027 1023.9580 1024.5526 1033.7266 1048.4092 1066.8783 1087.8071 1103.7415 1114.0356 1119.7839 1137.0382 1160.8885 1190.5219 1213.0027 1223.1125 1236.9861 1258.9634 1265.2843 1269.8473 1302.7562 1305.4278 1316.4027 1325.0660 1328.2722 1349.3865 1361.8941 1373.9529 1382.8356 1409.7304 1461.7727 1471.1128 1484.5571 1494.0987 2912.0671 2940.8224 2955.6542 2973.8108 2979.3483 2997.5052 3001.7280 3007.1517 3047.0785 3060.1531 3071.0925 3077.9712 3449.6648 3570.4343 3571.7014 4.2541 3.5614 3.9400 2.7449 4.6128 3.2221 1.2272 1.4165 1.4817 5.5839 3.4572 3.0291 2.6442 6.3764 4.4679 3.3305 2.7792 2.3625 1.1635 3.5816 2.0460 2.3234 4.2410 2.3598 4.1257 2.2275 1.5110 2.3184 2.3525 3.7490 3.4154 2.8278 1.6123 2.0705 3.6230 2.0788 1.5227 1.6232 1.5751 1.4757 1.4483 1.6208 1.2607 1.1676 1.1537 1.3072 1.1963 1.1902 1.3092 1.3586 1.3660 1.4450 1.2316 1.3918 1.4852 1.6403 1.0996 1.0856 1.0838 1.0852 1.0706 1.0823 1.0843 1.0719 1.0822 1.0608 1.0755 1.0663 1.0938 1.0977 1.1052 1.1076 1.0653 1.0662 1.0663 0.0050 0.0213 0.0252 0.0362 0.0881 0.0690 0.0524 0.0626 0.0859 0.3670 0.2308 0.2355 0.2543 0.8522 0.6910 0.5590 0.4949 0.4694 0.2535 0.9104 0.8111 0.9581 1.7902 1.1003 2.0613 1.1550 0.8276 1.3269 1.4533 2.3186 2.1503 1.8313 1.0812 1.4435 2.6005 1.5201 1.1250 1.2364 1.2506 1.2323 1.2555 1.4286 1.1366 1.0904 1.0883 1.2419 1.1962 1.1951 1.3367 1.4055 1.4199 1.5503 1.3459 1.5480 1.6733 1.9206 1.3843 1.3843 1.4073 1.4273 5.3492 5.5151 5.5809 5.5852 5.6600 5.6158 5.7094 5.6815 5.9833 6.0564 6.1415 6.1822 7.4689 8.0082 8.0147 0.8553 1.3314 7.7447 1.9352 11.3536 8.2487 147.5936 30.7225 131.9963 4.5527 12.0929 19.9466 12.4129 15.5833 0.6278 4.5156 7.6518 2.3203 133.3384 16.7291 18.9072 1.2419 12.3415 18.1042 68.4049 11.4875 5.0056 6.9131 41.2780 26.9935 71.8037 35.8600 1.5671 17.9030 23.3165 8.0387 0.2530 30.2608 30.0255 36.2247 18.3620 11.0976 18.4890 11.5653 5.2618 3.3538 11.1364 1.7989 5.2984 7.8434 12.4533 22.8897 28.4748 1.0390 0.6544 19.0705 11.3397 7.5968 3.3951 9.7593 40.9870 60.5584 23.2044 58.8730 74.6925 16.6878 13.2341 76.2279 52.4965 24.3702 58.7706 27.3287 64.5639 11.6597 4.1789 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.10 0.24 -0.03 -0.07 0.13 0.06 0.01 -0.18 0.04 -0.01 -0.04 0.01 -0.03 0.01 0.03 -0.03 -0.03 0.01 0.00 0.06 -0.01 -0.01 0.09 -0.03 -0.07 0.13 -0.03 0.00 -0.19 -0.09 0.07 -0.09 0.04 0.04 -0.15 -0.03 -0.06 0.01 0.07 -0.13 -0.05 0.07 -0.13 0.08 0.00 0.09 0.11 -0.05 -0.02 0.25 -0.09 -0.21 0.12 -0.13 0.05 -0.29 0.07 -0.09 -0.29 -0.10 0.07 -0.14 -0.17 0.16 -0.05 0.07 0.02 -0.22 0.00 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