Gaussian 09 GINC-KIMIK2032 CBGUSER 000226278 EM64L-G09RevD.01 12-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 162.07919999999996 0 1 AuxInfo=1/0/N:11,12,8,9,7,10,6,5,3,4,1,2/E:(1,2)(3,4)(11,12)/CRV:6.3,10.1/rA:27OOOO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s1;s2;s3s4s7;s8;s9;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20938.inp" -scrdir="/scratch/" chk=000226278.chk nprocshared=4 mem=7500MB #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 000226278 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 16 14 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 15.9949146 14.0030740 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 0 2 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 6 8 6 9 10 27 10 7 19 20 7 13 10 14 11 15 16 12 17 18 21 22 23 24 25 26 1.4358 1.4213 1.4333 1.4212 1.3603 0.9809 1.2241 1.4633 1.0196 1.0194 1.5423 1.0983 1.5226 1.0934 1.5138 1.0952 1.0955 1.5138 1.0904 1.0956 1.0936 1.095 1.095 1.0938 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 7 7 19 1 1 1 2 2 7 5 5 5 6 6 10 1 1 1 11 11 15 2 2 2 12 12 17 3 3 4 8 8 8 21 21 22 9 9 9 24 24 25 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 8 9 27 19 20 20 2 7 13 7 13 13 6 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 4 7 7 21 22 23 22 23 23 24 25 26 25 26 26 112.4061 113.1238 111.8523 109.7377 109.6176 106.1725 111.2182 108.7987 108.2911 109.63 108.9654 109.919 110.5497 107.4777 105.1499 113.3733 112.0814 107.7715 109.0129 110.2775 109.682 109.1412 109.7584 108.9561 109.0116 112.945 109.5169 106.6847 109.7055 108.9128 122.4375 112.3306 125.1865 110.9684 110.6091 110.6106 108.8232 108.8307 106.8841 111.0173 110.6096 110.6109 108.7744 108.8168 106.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 27 27 19 19 19 20 20 20 1 1 1 2 2 2 13 13 13 5 5 6 6 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 8 8 8 6 6 6 9 9 9 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 7 13 11 15 16 1 7 13 12 17 18 4 7 6 10 14 6 10 14 5 10 14 5 10 14 5 10 14 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 60.6054 -178.5415 -59.0984 179.9933 -60.2022 59.7945 -179.5107 60.1259 -60.2087 179.9988 -61.6012 59.9653 0.7988 178.4663 173.4005 -62.3899 52.2409 57.1666 -178.6238 -63.993 58.4866 -62.2726 175.4407 -179.689 59.5518 -62.7349 -59.9364 179.3044 57.0177 149.435 -32.9737 -88.086 89.5053 36.5648 -145.8439 -179.8967 -59.0146 59.2108 59.5982 -179.5198 -61.2944 -59.7449 61.1371 179.3625 -179.2215 -58.3681 59.8706 58.5204 179.3738 -62.3875 -59.3045 61.5489 179.7876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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= 4980 LenP2D= 16837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.27D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00308 0.00538 0.00599 0.00612 0.00985 0.01102 0.01285 0.01363 0.02117 0.02259 0.03899 0.05187 0.05496 0.05516 0.05534 0.05715 0.05730 0.05747 0.05759 0.05799 0.05812 0.06065 0.06523 0.06865 0.09981 0.11073 0.11299 0.13580 0.13594 0.14950 0.15891 0.15923 0.15990 0.15998 0.16006 0.16022 0.16061 0.16682 0.18502 0.19390 0.20344 0.21901 0.22028 0.22289 0.24483 0.25422 0.25994 0.28207 0.29770 0.30956 0.31375 0.32781 0.33695 0.33998 0.34178 0.34198 0.34223 0.34233 0.34244 0.34248 0.34275 0.34397 0.34513 0.34960 0.37351 0.40568 0.41268 0.42381 0.43294 0.44673 0.47302 0.51037 0.51928 0.90300 RFO step: Lambda=-1.92933348D-07. 1 2 3 0.00174960 0.00000181 0.00000000 0.00000118 0.00000012 0.00000012 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 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 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 2.70560 2.79879 2.75987 2.78794 2.65478 1.88205 2.35708 2.76166 1.93927 1.93573 2.94876 2.11390 2.91378 2.08751 2.88530 2.08954 2.10188 2.88774 2.09609 2.10367 2.08883 2.08571 2.08504 2.08892 2.08579 2.08508 1.99153 1.99087 1.90793 1.94632 1.99312 1.96211 1.88476 1.85504 1.94398 1.99575 1.91061 1.87403 1.87950 1.99283 1.91537 1.93755 1.86863 1.86635 1.86889 1.89856 1.89994 1.95235 1.94598 1.89690 1.87190 1.91196 1.91350 1.92885 1.94060 1.89689 2.13500 1.93419 2.21291 1.92397 1.93474 1.92506 1.89480 1.89439 1.88990 1.92669 1.93417 1.92200 1.89590 1.89399 1.89011 1.17046 -2.96381 -0.92796 3.04496 -1.12535 0.93893 -2.93109 1.29137 -0.81185 2.96171 -1.22746 0.85268 -0.09296 3.09561 -1.05470 1.10539 -3.08298 2.98050 -1.14260 0.95222 1.04471 -1.14859 3.10341 3.12228 0.92898 -1.10221 -1.03748 3.05241 1.02122 2.65636 -0.43566 -1.49831 1.69285 0.53428 -2.55774 3.12485 -1.05989 1.03314 1.04637 -3.13837 -1.04534 -1.08183 1.01661 3.10964 3.11615 -1.06579 1.02515 1.03295 3.13419 -1.05805 -1.07523 1.02601 3.11696 -0.00002 0.00000 -0.00004 -0.00010 0.00007 0.00002 0.00005 0.00016 0.00002 0.00002 -0.00006 0.00002 -0.00012 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00002 -0.00006 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00007 -0.00003 -0.00019 -0.00019 0.00020 0.00000 0.00000 0.00019 0.00005 0.00003 -0.00021 0.00007 -0.00016 -0.00001 0.00004 0.00000 0.00000 0.00006 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00025 0.00006 -0.00014 -0.00038 -0.00009 -0.00015 0.00007 0.00036 0.00022 -0.00042 -0.00019 -0.00015 -0.00033 0.00048 0.00005 0.00014 -0.00001 -0.00004 0.00003 0.00007 0.00007 -0.00012 -0.00006 -0.00009 0.00007 0.00004 0.00007 -0.00004 0.00001 -0.00008 0.00008 0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00000 -0.00003 0.00004 -0.00004 -0.00001 0.00001 0.00004 0.00012 0.00042 -0.00014 -0.00154 -0.00148 -0.00164 -0.00133 -0.00130 -0.00116 -0.00038 -0.00041 -0.00048 0.00026 -0.00004 0.00141 0.00178 0.00163 0.00201 0.00239 0.00223 -0.00032 -0.00032 -0.00077 -0.00032 -0.00032 -0.00077 -0.00011 -0.00011 -0.00056 0.00030 -0.00002 0.00031 -0.00001 0.00070 0.00039 -0.00050 -0.00045 -0.00043 -0.00048 -0.00043 -0.00042 -0.00042 -0.00037 -0.00036 0.00014 0.00013 0.00017 0.00025 0.00024 0.00029 0.00023 0.00022 0.00026 0.00007 0.00000 -0.00009 -0.00010 0.00003 0.00004 0.00004 0.00030 -0.00001 0.00003 -0.00001 0.00001 -0.00027 -0.00003 -0.00005 0.00004 0.00001 0.00000 0.00006 0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00026 0.00004 -0.00014 0.00009 0.00034 0.00005 0.00015 -0.00014 0.00006 0.00003 -0.00014 0.00013 -0.00013 -0.00021 0.00029 -0.00003 -0.00006 0.00006 0.00002 0.00007 -0.00008 -0.00001 -0.00006 0.00014 0.00016 0.00009 -0.00012 -0.00011 -0.00015 -0.00009 0.00015 -0.00006 0.00003 0.00000 -0.00007 0.00003 -0.00001 0.00004 0.00010 -0.00021 0.00000 0.00002 0.00005 0.00004 0.00015 0.00033 0.00017 -0.00086 -0.00091 -0.00092 -0.00025 -0.00050 -0.00038 -0.00024 -0.00021 -0.00024 0.00017 0.00008 -0.00043 -0.00004 -0.00036 -0.00086 -0.00047 -0.00079 0.00016 0.00003 -0.00003 0.00035 0.00023 0.00016 0.00032 0.00020 0.00013 0.00120 0.00111 0.00151 0.00141 0.00159 0.00150 -0.00058 -0.00052 -0.00053 -0.00060 -0.00054 -0.00055 -0.00046 -0.00041 -0.00041 0.00059 0.00055 0.00046 0.00038 0.00033 0.00025 0.00072 0.00068 0.00060 0.00000 -0.00003 -0.00027 -0.00029 0.00022 0.00004 0.00004 0.00048 0.00005 0.00006 -0.00022 0.00008 -0.00044 -0.00004 -0.00001 0.00004 0.00002 0.00007 0.00010 0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00023 -0.00021 -0.00008 -0.00006 -0.00004 -0.00004 0.00000 -0.00007 0.00042 0.00025 -0.00056 -0.00006 -0.00028 -0.00054 0.00078 0.00002 0.00008 0.00004 -0.00002 0.00011 -0.00001 0.00006 -0.00018 0.00008 0.00007 0.00016 -0.00007 -0.00004 -0.00019 -0.00008 0.00007 0.00003 0.00004 0.00004 -0.00010 0.00005 -0.00006 0.00004 0.00007 -0.00018 -0.00004 0.00001 0.00006 0.00008 0.00028 0.00075 0.00004 -0.00240 -0.00239 -0.00256 -0.00158 -0.00181 -0.00155 -0.00063 -0.00063 -0.00072 0.00043 0.00004 0.00098 0.00174 0.00127 0.00115 0.00191 0.00144 -0.00016 -0.00028 -0.00081 0.00003 -0.00009 -0.00062 0.00021 0.00009 -0.00043 0.00150 0.00109 0.00181 0.00140 0.00230 0.00189 -0.00108 -0.00097 -0.00096 -0.00108 -0.00097 -0.00096 -0.00088 -0.00078 -0.00077 0.00073 0.00067 0.00063 0.00063 0.00058 0.00054 0.00095 0.00090 0.00086 2.70560 2.79876 2.75960 2.78765 2.65500 1.88210 2.35712 2.76215 1.93931 1.93578 2.94854 2.11398 2.91334 2.08747 2.88529 2.08958 2.10189 2.88781 2.09619 2.10371 2.08884 2.08571 2.08506 2.08894 2.08579 2.08508 1.99151 1.99109 1.90772 1.94624 1.99306 1.96207 1.88471 1.85504 1.94391 1.99616 1.91086 1.87347 1.87944 1.99255 1.91484 1.93833 1.86865 1.86643 1.86894 1.89855 1.90004 1.95234 1.94604 1.89672 1.87198 1.91203 1.91366 1.92878 1.94056 1.89670 2.13492 1.93426 2.21293 1.92401 1.93478 1.92496 1.89485 1.89433 1.88993 1.92676 1.93400 1.92197 1.89591 1.89405 1.89019 1.17073 -2.96306 -0.92792 3.04256 -1.12774 0.93638 -2.93267 1.28956 -0.81340 2.96109 -1.22809 0.85196 -0.09253 3.09565 -1.05372 1.10713 -3.08171 2.98165 -1.14069 0.95366 1.04455 -1.14887 3.10260 3.12231 0.92889 -1.10282 -1.03727 3.05249 1.02078 2.65786 -0.43458 -1.49649 1.69425 0.53658 -2.55586 3.12377 -1.06086 1.03217 1.04529 -3.13934 -1.04630 -1.08272 1.01584 3.10887 3.11688 -1.06512 1.02579 1.03358 3.13477 -1.05751 -1.07428 1.02691 3.11782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000027 0.005876 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.390000e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 6 8 6 9 10 27 10 7 19 20 7 13 10 14 11 15 16 12 17 18 21 22 23 24 25 26 1.4317 1.4811 1.4605 1.4753 1.4048 0.9959 1.2473 1.4614 1.0262 1.0243 1.5604 1.1186 1.5419 1.1047 1.5268 1.1057 1.1123 1.5281 1.1092 1.1132 1.1054 1.1037 1.1034 1.1054 1.1038 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 10 7 7 19 1 1 1 2 2 7 5 5 5 6 6 10 1 1 1 11 11 15 2 2 2 12 12 17 3 3 4 8 8 8 21 21 22 9 9 9 24 24 25 1 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 8 9 27 19 20 20 2 7 13 7 13 13 6 10 14 10 14 14 11 15 16 15 16 16 12 17 18 17 18 18 4 7 7 21 22 23 22 23 23 24 25 26 25 26 26 114.106 114.0682 109.3166 111.5157 114.1973 112.4205 107.9887 106.2861 111.382 114.3479 109.4697 107.3741 107.6874 114.1807 109.7427 111.0135 107.0644 106.9338 107.0796 108.7797 108.8584 111.8611 111.4964 108.6841 107.252 109.5472 109.6355 110.5152 111.1884 108.684 122.3263 110.8212 126.7902 110.2354 110.8524 110.2981 108.5641 108.5403 108.2831 110.3912 110.82 110.1226 108.627 108.5177 108.2956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 8 8 8 6 6 6 9 9 9 6 6 6 27 27 19 19 19 20 20 20 1 1 1 2 2 2 13 13 13 5 5 6 6 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 8 8 8 6 6 6 9 9 9 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 7 13 11 15 16 1 7 13 12 17 18 4 7 6 10 14 6 10 14 5 10 14 5 10 14 5 10 14 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 67.0622 -169.814 -53.1679 174.4634 -64.4778 53.7969 -167.9392 73.9898 -46.5156 169.6937 -70.3283 48.8548 -5.3261 177.3653 -60.4297 63.334 -176.6416 170.7699 -65.4663 54.558 59.8575 -65.8092 177.8123 178.8934 53.2267 -63.1518 -59.4433 174.89 58.5115 152.1983 -24.9617 -85.8467 96.9933 30.6122 -146.5478 179.0406 -60.7274 59.1944 59.9527 -179.8152 -59.8934 -61.9844 58.2477 178.1695 178.5423 -61.0655 58.7369 59.1838 179.576 -60.6216 -61.606 58.7863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.07919999999996 AuxInfo=1/0/N:11,12,8,9,7,10,6,5,3,4,1,2/E:(1,2)(3,4)(11,12)/CRV:6.3,10.1/rA:27OOOO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s1;s2;s3s4s7;s8;s9;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367580 0.000000 3.916222 3.044371 0.000000 3.216588 3.867058 2.266054 0.000000 2.849782 3.719936 3.563842 2.778776 0.000000 1.435785 1.433301 3.240071 3.323468 2.470674 0.000000 2.422238 2.432738 2.396396 2.442306 1.463298 1.542277 0.000000 1.421335 2.831948 5.066095 4.532311 4.161949 2.374321 3.717177 0.000000 3.647439 1.421190 3.182158 4.626624 4.210742 2.382030 2.867909 4.143764 0.000000 2.973235 2.961290 1.360281 1.224086 2.407905 2.561310 1.522639 4.297654 3.498333 0.000000 2.390356 4.211733 6.019402 5.014729 4.992293 3.697356 4.805306 1.513826 5.584647 5.130877 0.000000 4.754343 2.390174 3.848526 5.586179 5.647617 3.700734 4.238870 5.008893 1.513771 4.521083 6.370226 0.000000 2.063414 2.069771 4.159844 4.279864 2.726095 1.098337 2.176967 2.607603 2.636871 3.501333 3.996266 4.020493 0.000000 3.384765 2.743039 2.488969 3.220489 2.042818 2.200468 1.093418 4.555015 2.597786 2.128452 5.770680 3.977021 2.524104 0.000000 2.073322 2.495557 4.981163 4.839251 4.815953 2.641210 4.060702 1.095214 3.788044 4.487104 2.139730 4.353593 2.987255 4.787596 0.000000 2.066202 3.211213 5.705341 5.280410 4.329019 2.629171 4.032660 1.095511 4.304362 4.924004 2.147809 5.256178 2.380819 4.730187 1.783016 0.000000 4.025703 2.101661 2.539886 4.245515 3.893013 2.700151 2.548963 4.813567 1.090387 3.034957 6.193792 2.104337 3.061181 1.981850 4.592960 5.033851 0.000000 3.958960 2.064107 4.109396 5.365174 4.380427 2.638989 3.262331 4.305485 1.095614 4.240526 5.812625 2.147166 2.416158 2.875741 4.055835 4.182698 1.778693 0.000000 3.808612 4.466858 3.654102 2.913726 1.019571 3.358227 2.046573 5.157080 4.765863 2.620734 5.941814 6.164000 3.630297 2.275234 5.772966 5.347846 4.233763 4.972261 0.000000 3.137471 3.967196 4.353043 3.776445 1.019391 2.647993 2.045002 4.245179 4.341834 3.307591 5.154684 5.844630 2.470125 2.349629 4.964831 4.148231 4.131703 4.252153 1.630233 0.000000 3.346865 4.866972 6.944197 6.072574 5.997045 4.522556 5.764573 2.161589 6.192978 6.140770 1.093591 6.836485 4.689756 6.674173 2.484139 2.494553 6.921855 6.341758 6.969293 6.070976 0.000000 2.649269 4.815782 6.381362 5.081658 4.766866 3.998772 4.908427 2.158164 6.143638 5.317483 1.095010 7.102552 4.189215 5.904227 3.056489 2.498875 6.647370 6.297212 5.679924 4.863604 1.779811 0.000000 2.650810 4.370573 5.744192 4.622360 5.200790 3.999932 4.923580 2.158167 5.790484 4.914030 1.094989 6.464626 4.550174 5.941301 2.490509 3.062327 6.315895 6.206997 6.069734 5.561099 1.779878 1.759126 0.000000 5.706041 3.347194 4.419085 6.349368 6.254991 4.529646 4.886070 6.006563 2.162292 5.217648 7.407902 1.093777 4.719240 4.400326 5.391815 6.157371 2.438050 2.491781 6.664513 6.387785 7.868129 8.103792 7.538348 0.000000 4.868667 2.644082 4.703613 6.206841 6.212852 3.995641 4.859047 4.803986 2.158087 5.225429 6.125366 1.094964 4.205904 4.740951 4.004853 4.986045 3.029226 2.500737 6.850380 6.334456 6.425468 6.948145 6.284273 1.779382 0.000000 4.886190 2.655873 3.418582 5.245882 5.843773 4.004085 4.383468 5.227928 2.158233 4.285329 6.450308 1.095135 4.572349 4.237137 4.519526 5.680474 2.458377 3.062052 6.302414 6.216259 6.962312 7.224719 6.357727 1.779993 1.759324 0.000000 4.536262 3.804048 0.980892 2.385154 4.303433 4.070784 3.268672 5.650059 4.016112 1.950846 6.443951 4.449993 5.052806 3.440157 5.514197 6.399762 3.415718 5.003631 4.311562 5.173621 7.366390 6.829145 6.011660 5.012341 5.277570 3.812257 0.000000 0.9013558 0.7418379 0.5136598 -10.02898 -10.00585 -9.94813 -9.94011 -9.92780 -9.88228 -9.87088 -1.03162 -0.98693 -0.94197 -0.93325 -0.83042 -0.71081 -0.67956 -0.66540 -0.60721 -0.56554 -0.54529 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22.65282 31.50781 41.46095 41.52927 41.56263 41.59704 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|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 -18.80980 -18.76789 -18.76195 -18.75526 -13.97830 -10.02898 -10.00585 -9.94813 -9.94011 -9.92780 -9.88228 -9.87088 -1.03162 -0.98693 -0.94197 -0.93325 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6.464075 4.605796 5.931942 2.539129 3.106768 6.479701 6.174211 4.318844 5.942130 1.792991 1.788754 0.000000 5.700828 3.391731 4.878279 6.764427 6.592435 4.609721 5.281864 5.931670 2.175831 5.638331 7.370445 1.105408 4.693250 4.826628 5.285923 5.997579 2.519765 2.547603 7.141696 7.204698 7.804537 8.063049 7.547091 0.000000 4.742230 2.683848 5.046458 6.455267 6.334895 3.996759 5.104725 4.615871 2.180012 5.483524 5.973481 1.103754 4.133675 5.011026 3.796117 4.746225 3.101503 2.535193 6.649252 7.135329 6.263951 6.789140 6.165438 1.794328 0.000000 4.892004 2.653988 3.860452 5.622687 6.145817 4.076502 4.730493 5.220134 2.170890 4.665346 6.491996 1.103378 4.568597 4.567591 4.487190 5.612553 2.523938 3.104386 6.526604 6.795814 6.999117 7.263418 6.432637 1.792794 1.788949 0.000000 4.511127 3.762717 0.995940 2.405772 4.442552 4.038704 3.297862 5.751185 4.215514 1.972596 6.544024 4.814873 5.013450 3.428515 5.671147 6.446892 3.644716 5.164213 4.755427 4.605246 7.507398 6.874114 6.137378 5.456240 5.598314 4.229750 0.000000 0.8272541 0.7531623 0.4890022 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4970 LenP2D= 16734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.47D-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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -630.227663867525 -630.335446238594 -0.107782371069 -630.415501752328 -0.080055513734 -629.771211573875 0.644290178453 -630.501621682867 -0.730410108992 -630.553555744567 -0.051934061700 -630.561505250065 -0.007949505498 -630.561941839736 -0.000436589670 -630.561960378485 -0.000018538749 -630.561963135328 -0.000002756843 -630.562007715876 -0.000044580548 -630.562007957454 -0.000000241578 -630.562007882736 0.000000074718 -630.562007996997 -0.000000114261 -630.562008006966 -0.000000009969 -630.562008007126 -0.000000000160 -630.562008007147 -0.000000000020 -630.562008007150 -0.000000000003 -630.562008007 18 6.285058690687e+02 -3.070208257467e+03 1.014891506632e+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= 983040000 MDV= 918818622 LenX= 918818622 LenY= 918795681 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. 1.19679579e+00 9.47212183e-01 -1.08108486e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027079855 -0.019075193 0.001982037 -0.016509521 0.002084352 0.022448923 0.028837417 0.018604507 -0.005092108 -0.014614015 -0.027063121 0.015980623 -0.009334992 -0.006916175 -0.009982570 -0.003860464 -0.018410114 0.004606527 -0.000554152 -0.019796474 -0.007804393 -0.016816849 0.018952877 0.008128671 0.021806535 0.016717189 -0.003953394 -0.017160319 0.013455971 -0.009486523 -0.001832881 -0.008203502 0.000662484 -0.004911146 0.005917444 0.006312082 -0.000052916 0.005654803 -0.015773839 0.012252592 0.017877054 0.004913025 0.004520391 0.007334202 0.002098120 -0.001541232 0.007056799 -0.010923006 0.003280426 -0.010425625 -0.001795599 -0.000868882 0.003371683 -0.012562125 0.001519642 -0.012394448 0.003425525 -0.010061836 0.004914665 -0.007491529 -0.003937593 0.005866704 0.000529924 -0.003595850 -0.003786436 -0.003759504 0.001563700 -0.001083172 0.005756343 0.005872052 0.001660715 -0.003128616 -0.002877325 0.006239522 0.000056937 0.002035660 -0.003550836 0.004447770 -0.000238299 -0.005003390 0.010404215 0.028837417 0.010899729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.597476025581 -630.597506260024 -0.000030234444 -630.597505794469 0.000000465555 -630.597506485451 -0.000000690982 -630.597506534447 -0.000000048996 -630.597506554929 -0.000000020482 -630.597506555813 -0.000000000884 -630.597506555840 -0.000000000027 -630.597506555850 -0.000000000010 -630.597506556 9 6.276916125686e+02 -3.042507571559e+03 1.001654517703e+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= 983040000 MDV= 918818622 LenX= 918818622 LenY= 918795681 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 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 -18.805864 -18.768527 -18.763103 -18.762011 -13.978979 -10.028763 -10.001098 -9.950719 -9.945030 -9.941151 -9.887469 -9.884043 -1.010405 -0.968494 -0.931412 -0.911359 -0.814770 -0.703532 -0.676759 -0.658913 -0.593448 -0.556773 -0.548627 -0.519814 -0.474781 -0.464712 -0.443409 -0.433384 -0.417382 -0.406594 -0.402937 -0.397401 -0.374844 -0.360908 -0.353724 -0.340516 -0.335414 -0.333959 -0.323820 -0.315541 -0.308465 -0.276918 -0.272497 -0.270297 -0.230571 -0.220506 -0.210928 -0.189116 -0.048219 0.040512 0.052826 0.066397 0.086006 0.090058 0.101186 0.105775 0.113020 0.127359 0.135600 0.141287 0.151886 0.160929 0.166745 0.170438 0.179233 0.180121 0.185992 0.188633 0.192929 0.200252 0.209140 0.212741 0.215405 0.239369 0.262194 0.262701 0.280523 0.286149 0.288933 0.300381 0.304521 0.310140 0.334467 0.337064 0.344924 0.369881 0.383702 0.399728 0.412094 0.435895 0.458632 0.466008 0.478035 0.490258 0.505031 0.521058 0.535709 0.593161 0.597835 0.619794 0.670003 0.694072 0.745450 0.794368 0.803632 0.813662 0.834882 0.851996 0.860159 0.873514 0.885904 0.912368 0.925925 0.937604 0.943830 0.973921 0.999346 1.011649 1.019493 1.024891 1.068715 1.078808 1.083014 1.086310 1.091402 1.110047 1.133027 1.186121 1.187055 1.258589 1.263204 1.296579 1.323821 1.466890 1.604336 1.682323 1.747977 1.845378 22.388498 22.485894 22.514350 22.551880 22.617563 22.629520 22.640328 31.491005 41.457479 41.519923 41.550372 41.579263 29.116130 29.116836 29.117069 29.117038 22.048931 15.957218 15.960535 15.957077 15.960032 15.959781 15.956670 15.956631 2.506418 2.378062 2.851475 2.623793 1.823752 1.572930 1.544158 1.686506 1.777474 1.542699 1.536463 1.746417 1.284726 1.475041 1.487051 1.471482 1.313795 2.105818 1.401431 1.168313 1.691554 1.522931 1.369609 1.177312 1.957693 1.417649 1.516430 1.212726 1.226351 2.060679 2.162661 2.380044 2.425671 2.233872 2.187805 1.781067 2.307864 1.563594 1.738426 2.024245 1.257442 1.468526 1.402020 1.482478 1.343180 1.409450 1.803305 1.473335 1.603504 1.520973 1.427158 1.239214 1.339856 1.294101 1.279531 1.201264 1.296510 1.619861 1.497197 1.839906 1.587708 1.826467 1.637128 1.646809 1.368864 1.600415 1.573961 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13237 0.85936 0.94244 0.91787 1.01475 1.12716 1.27989 0.21404 0.36516 0.42846 1.13240 0.85934 0.94475 0.91484 1.09330 1.17187 1.14629 0.27129 0.35147 0.37464 1.13238 0.85936 0.95467 0.88804 1.10561 1.23672 1.09916 0.34638 0.47325 0.32280 1.13255 0.85914 0.97983 0.84218 1.17208 1.03476 1.16628 0.38290 0.29062 0.35756 1.15928 0.83116 0.83068 0.77884 0.95120 1.02024 1.11370 0.18542 0.27090 0.43000 1.17458 0.81394 0.76042 0.52257 0.75571 0.85102 0.86383 0.00509 0.06783 0.12527 1.17432 0.81403 0.73303 0.60082 0.90872 0.85319 0.84981 0.15526 0.04327 0.11170 1.17444 0.81421 0.74828 0.59689 0.82067 0.80032 0.95436 0.04014 0.10342 0.15116 1.17442 0.81426 0.74713 0.59613 0.80002 0.89086 0.88860 0.08199 0.10000 0.12570 1.17474 0.81385 0.81360 0.25543 0.75988 0.78716 0.85701 0.09743 0.13477 0.12922 1.17423 0.81436 0.72693 0.68042 0.87687 0.91597 0.92474 0.14768 0.19687 0.22219 1.17423 0.81435 0.72714 0.68081 0.91908 0.89206 0.90422 0.20654 0.17431 0.18649 0.51234 0.28685 0.51296 0.23687 0.51361 0.25923 0.51535 0.30076 0.51507 0.27320 0.51525 0.29842 0.49163 0.20023 0.50182 0.22664 0.50816 0.28785 0.50925 0.26733 0.50808 0.25513 0.50821 0.28807 0.50921 0.26775 0.50829 0.25722 0.47337 0.15251 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.281498 -0.260183 -0.418360 -0.217888 -0.571430 0.059743 -0.244159 -0.203888 -0.219098 0.176906 -0.680258 -0.679232 0.200816 0.250171 0.227163 0.183890 0.211722 0.186330 0.308141 0.271540 0.203988 0.223416 0.236796 0.203720 0.223044 0.234493 0.374115 0.00000 4.90305396e-01 7.52118593e-01 -5.05130509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2462 1.9117 -1.2839 2.6184 -63.7367 -71.0668 -72.5040 -3.7019 1.2250 1.5213 5.3658 -1.9643 -3.4015 -3.7019 1.2250 1.5213 -13.2354 -3.2763 31.0756 5.8484 -2.0204 13.6453 12.5827 -7.1652 -15.4842 -7.8673 -1487.2617 -1324.6440 -418.3143 -48.0429 20.5745 -31.7662 36.8822 8.6953 -44.3876 -428.7909 -290.5710 -268.9802 -26.2426 7.1110 -34.8597 0 -630.5975066 4.884E-9 5.498E-5 3.9893646,-1.4604184,-2.5289462,-2.7522541,0.9107496,1.1310776 C01 [X(C7H15N1O4)] 0.4903054 0.7521186 -0.5051305 @ 0.000029844 -0.000004814 0.000025255 0.000050594 0.000011231 -0.000065985 0.000065725 0.000068255 0.000003007 -0.000035066 -0.000022613 0.000026240 -0.000048488 -0.000137281 -0.000061718 0.000053062 0.000026109 0.000036806 0.000055036 0.000201435 0.000256291 -0.000015315 -0.000025233 -0.000012059 -0.000151384 -0.000019325 0.000080570 -0.000011289 -0.000032640 -0.000201066 -0.000002970 -0.000009700 -0.000005824 0.000028254 0.000012703 0.000022645 -0.000007394 -0.000029181 -0.000034770 -0.000039593 -0.000019681 -0.000028826 0.000004200 0.000010593 0.000010401 0.000005568 0.000008028 0.000004274 0.000031329 -0.000020050 -0.000024263 0.000016762 -0.000002472 -0.000024336 -0.000029473 0.000015055 -0.000002507 0.000005533 -0.000009001 -0.000015050 0.000000904 -0.000000676 0.000020924 -0.000000693 0.000000096 0.000006037 0.000010666 -0.000004068 0.000014246 -0.000002713 0.000012606 -0.000014369 -0.000012963 -0.000008123 -0.000010742 0.000006942 -0.000004619 -0.000011808 -0.000007079 -0.000016634 0.000006625 162.07919999999996 AuxInfo=1/0/N:11,12,8,9,7,10,6,5,3,4,1,2/E:(1,2)(3,4)(11,12)/CRV:6.3,10.1/rA:27OOOO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s1;s2;s3s4s7;s8;s9;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000226278 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:11,12,8,9,7,10,6,5,3,4,1,2/E:(1,2)(3,4)(11,12)/CRV:6.3,10.1/rA:27OOOO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s1;s2;s3s4s7;s8;s9;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4278.inp" -scrdir="/scratch/" chk=000226278-Freq.chk nprocshared=4 mem=3GB #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 000226278 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 16 14 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 15.9949146 14.0030740 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 0 2 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| 0.000339 0.000075 0.101002 0.033087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.566780e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.5639128838 150 348 150 48 48 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 0 162.07919999999996 AuxInfo=1/0/N:11,12,8,9,7,10,6,5,3,4,1,2/E:(1,2)(3,4)(11,12)/CRV:6.3,10.1/rA:27OOOO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s1;s2;s3s4s7;s8;s9;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339736 0.000000 3.905332 3.039436 0.000000 3.285959 3.937474 2.324529 0.000000 2.773823 3.769287 3.683426 2.949291 0.000000 1.431742 1.460463 3.214530 3.404055 2.440555 0.000000 2.395378 2.539086 2.427136 2.497373 1.461409 1.560419 0.000000 1.481055 2.912377 5.179024 4.682893 4.068665 2.444491 3.765476 0.000000 3.678062 1.475314 3.415622 4.921540 4.449854 2.463114 3.177847 4.171467 0.000000 2.943412 2.987099 1.404848 1.247315 2.521746 2.556935 1.541905 4.368937 3.775123 0.000000 2.419307 4.287626 6.122969 5.103491 4.803870 3.735839 4.781577 1.526834 5.637073 5.150065 0.000000 4.720858 2.418463 4.242675 5.927557 5.903509 3.756134 4.573096 4.933994 1.528128 4.867991 6.334528 0.000000 2.114010 2.115027 4.114921 4.375549 2.652423 1.118626 2.174556 2.683238 2.626913 3.501737 4.050515 3.988414 0.000000 3.336247 2.792860 2.456892 3.269790 2.108708 2.160287 1.104663 4.574731 2.878247 2.142421 5.738438 4.320608 2.449374 0.000000 2.114381 2.605346 5.158194 5.030739 4.793960 2.736782 4.178732 1.105738 3.811884 4.616779 2.193438 4.255474 3.071867 4.869418 0.000000 2.120282 3.277628 5.753311 5.396844 4.156281 2.659532 4.021755 1.112266 4.259965 4.948043 2.193849 5.114274 2.410619 4.683205 1.802158 0.000000 4.129375 2.121775 2.804869 4.626228 4.269196 2.809976 2.939532 4.917031 1.109204 3.401802 6.323925 2.180266 3.067441 2.346227 4.685856 5.050551 0.000000 3.906979 2.125925 4.284214 5.584411 4.501625 2.648713 3.478888 4.224514 1.113213 4.436074 5.746371 2.191829 2.319687 3.100733 3.988845 4.017465 1.805739 0.000000 2.422500 4.025683 4.123692 2.847615 1.026216 2.658104 2.070966 3.653745 4.971560 2.789704 4.098310 6.341915 2.983823 2.977009 4.504069 3.854799 4.944737 5.066334 0.000000 3.756278 4.600257 3.913959 3.142759 1.024342 3.372384 2.100514 5.081780 5.134598 2.841577 5.742184 6.598032 3.566317 2.431001 5.799295 5.168740 4.762762 5.205857 1.704186 0.000000 3.392812 4.986066 7.088568 6.183331 5.813189 4.589993 5.772367 2.172676 6.251210 6.191715 1.105361 6.790706 4.767079 6.672581 2.539574 2.550609 7.052388 6.280301 5.135289 6.768871 0.000000 2.680437 4.859998 6.419534 5.122718 4.493419 3.999351 4.806930 2.179248 6.175336 5.275973 1.103711 7.060261 4.208138 5.799082 3.109583 2.535288 6.758008 6.199548 3.666253 5.356029 1.793547 0.000000 2.659259 4.426899 5.876134 4.713696 5.065529 4.036712 4.919058 2.171965 5.868336 4.946803 1.103356 6.464075 4.605796 5.931942 2.539128 3.106767 6.479701 6.174210 4.318844 5.942130 1.792991 1.788754 0.000000 5.700828 3.391731 4.878279 6.764428 6.592436 4.609721 5.281864 5.931670 2.175831 5.638332 7.370445 1.105409 4.693250 4.826628 5.285924 5.997579 2.519765 2.547603 7.141697 7.204698 7.804538 8.063049 7.547091 0.000000 4.742230 2.683847 5.046458 6.455266 6.334894 3.996758 5.104725 4.615871 2.180012 5.483524 5.973481 1.103754 4.133674 5.011026 3.796117 4.746224 3.101503 2.535192 6.649252 7.135328 6.263952 6.789140 6.165437 1.794329 0.000000 4.892004 2.653988 3.860452 5.622688 6.145818 4.076503 4.730493 5.220134 2.170889 4.665347 6.491996 1.103378 4.568597 4.567592 4.487191 5.612553 2.523939 3.104386 6.526605 6.795814 6.999118 7.263418 6.432637 1.792793 1.788948 0.000000 4.511127 3.762717 0.995940 2.405771 4.442552 4.038705 3.297862 5.751185 4.215514 1.972596 6.544023 4.814873 5.013450 3.428515 5.671147 6.446892 3.644717 5.164213 4.755427 4.605246 7.507398 6.874113 6.137378 5.456240 5.598314 4.229751 0.000000 C7H15NO4 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 0 162.07919999999996 AuxInfo=1/0/N:11,12,8,9,7,10,6,5,3,4,1,2/E:(1,2)(3,4)(11,12)/CRV:6.3,10.1/rA:27OOOO1NCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s5s6;s1;s2;s3s4s7;s8;s9;s6;s7;s8;s8;s9;s9;s5;s5;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8272541 0.7531623 0.4890022 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= 4970 LenP2D= 16734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.47D-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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -630.285687473173 -630.386732838625 -0.101045365452 -630.459632821502 -0.072899982877 -629.788716930679 0.670915890823 -630.534359323064 -0.745642392385 -630.590319486710 -0.055960163646 -630.596798551980 -0.006479065270 -630.597368043368 -0.000569491388 -630.597389721264 -0.000021677895 -630.597394533054 -0.000004811791 -630.597463369548 -0.000068836493 -630.597463296783 0.000000072765 -630.597463548619 -0.000000251837 -630.597463554267 -0.000000005647 -630.597463589560 -0.000000035293 -630.597463589863 -0.000000000303 -630.597463589897 -0.000000000034 -630.597463589901 -0.000000000003 -630.597463590 18 6.276917486286e+02 -3.042507888453e+03 1.001654763351e+03 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= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862824. 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= 5.83D-15 1.19D-09 XBig12= 1.10D+02 4.62D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 6.37D+01 3.04D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 8.41D-02 4.50D-02. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 3.49D-05 5.07D-04. 41 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 3.43D-09 5.83D-06. 3 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 1.95D-13 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.520 -4.749 97.451 -1.094 -0.401 86.179 174.575 -16.556 144.138 4.001 -6.170 141.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974.200S 2018-01-12T04:06:08.000+01:00 -18.80588 -18.76851 -18.76307 -18.76201 -13.97897 -10.02877 -10.00109 -9.95072 -9.94502 -9.94115 -9.88748 -9.88404 -1.01041 -0.96849 -0.93141 -0.91135 -0.81477 -0.70353 -0.67676 -0.65891 -0.59345 -0.55677 -0.54863 -0.51981 -0.47478 -0.46471 -0.44340 -0.43338 -0.41738 -0.40660 -0.40294 -0.39740 -0.37484 -0.36091 -0.35373 -0.34052 -0.33542 -0.33396 -0.32382 -0.31554 -0.30846 -0.27691 -0.27249 -0.27030 -0.23057 -0.22050 -0.21091 -0.18911 -0.04823 0.04050 0.05283 0.06642 0.08601 0.09006 0.10119 0.10578 0.11302 0.12736 0.13559 0.14129 0.15188 0.16093 0.16675 0.17044 0.17922 0.18012 0.18599 0.18863 0.19293 0.20026 0.20914 0.21274 0.21539 0.23937 0.26222 0.26274 0.28053 0.28615 0.28892 0.30038 0.30449 0.31013 0.33444 0.33709 0.34491 0.36986 0.38368 0.39974 0.41210 0.43592 0.45864 0.46605 0.47807 0.49026 0.50504 0.52110 0.53569 0.59314 0.59784 0.61980 0.67000 0.69410 0.74543 0.79438 0.80362 0.81366 0.83482 0.85199 0.86015 0.87352 0.88591 0.91239 0.92593 0.93761 0.94381 0.97391 0.99936 1.01166 1.01948 1.02488 1.06872 1.07881 1.08301 1.08631 1.09140 1.11005 1.13303 1.18613 1.18704 1.25860 1.26321 1.29655 1.32383 1.46691 1.60432 1.68235 1.74800 1.84542 22.38850 22.48590 22.51435 22.55189 22.61756 22.62952 22.64033 31.49101 41.45747 41.51994 41.55038 41.57928 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.281596 -0.260296 -0.418319 -0.217847 -0.571471 0.059965 -0.244063 -0.203768 -0.219026 0.176731 -0.680329 -0.679262 0.200777 0.250181 0.227113 0.183861 0.211699 0.186343 0.308128 0.271534 0.204006 0.223433 0.236817 0.203723 0.223032 0.234494 0.374140 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 O N C C C C C C C -0.281596 -0.260296 -0.044179 -0.217847 0.008191 0.260742 0.006118 0.207206 0.179016 0.176731 -0.016072 -0.018014 0.00000 6.26341118e-01 -6.07323825e-01 5.48004417e-01 1.12519826e+02 -4.74940649e+00 9.74505212e+01 -1.09374009e+00 -4.00891142e-01 8.61791498e+01 -14.4113 -9.8837 -8.4329 -0.0007 -0.0005 0.0003 30.4218 45.2451 55.7762 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 30.3229 45.0752 55.7353 65.4228 71.5259 79.9924 130.9461 172.9675 192.2260 238.0873 246.5045 255.2894 257.7236 291.8139 317.1304 346.8329 411.7603 462.9573 523.9344 550.6350 601.0345 627.6703 697.5106 748.1816 759.6136 810.0244 818.8149 855.0009 889.2414 969.8721 988.8640 1023.2980 1034.9625 1042.4924 1073.7308 1111.0223 1117.8537 1134.3017 1137.5066 1147.3708 1198.0388 1235.7097 1245.9716 1263.0491 1269.8880 1300.7429 1332.0914 1366.7284 1371.8121 1381.3384 1393.3583 1397.3517 1459.1315 1460.1370 1477.0281 1480.0017 1488.5983 1491.8543 1634.0384 1669.3258 2888.0455 2931.4749 2945.7207 2993.5669 2994.4866 2998.0928 3038.1645 3041.3545 3090.8184 3091.9401 3102.0453 3103.5756 3457.2171 3505.9628 3584.1984 4.3346 2.1704 3.2706 2.5335 4.1309 2.7121 3.5388 3.5975 2.3020 1.4439 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