Gaussian 09 GINC-KIMIK2026 CBGUSER 000102293 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(3,4)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11456.inp" -scrdir="/scratch/" chk=000102293.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000102293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 5 18 6 19 4 5 6 8 7 9 10 11 12 13 14 15 16 17 1.4225 0.9724 1.4209 0.9724 1.5419 1.5364 1.5393 1.0986 1.5225 1.0966 1.0969 1.0948 1.0944 1.0934 1.0954 1.0945 1.0938 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 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 5 6 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 3 3 11 2 2 2 3 3 13 4 4 4 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 18 19 5 6 8 6 8 8 7 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 107.5152 107.1106 111.5756 110.1969 108.0197 111.4804 107.1792 108.2227 113.6007 109.2814 110.0608 107.9785 109.006 106.662 109.9716 108.0444 107.8843 111.0059 111.6951 108.1099 110.782 106.9341 108.2553 111.3039 110.7102 108.722 111.2201 111.8069 109.818 108.8292 107.9208 107.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 11 12 3 13 14 7 9 10 7 9 10 7 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 -59.782 178.9179 62.2612 179.5351 -59.0144 57.9693 179.2296 58.5862 -58.2301 -56.3653 -177.0087 66.175 61.6724 -58.971 -175.7873 -58.6566 60.8536 -178.408 177.6615 -62.8284 57.9101 59.4061 178.9162 -60.3453 -179.5062 61.6526 -59.3952 -55.0463 -173.8875 65.0647 62.5812 -56.26 -177.3078 -51.2106 70.6775 -170.6031 70.1635 -167.9483 -49.2289 -174.3309 -52.4427 66.2766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2174 LenP2D= 8043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.83D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00272 0.00328 0.00374 0.01298 0.01416 0.03421 0.03450 0.04583 0.04690 0.04992 0.05222 0.05440 0.05607 0.05734 0.05901 0.06174 0.08572 0.11436 0.11670 0.12376 0.13558 0.14114 0.15823 0.15985 0.16021 0.16063 0.16513 0.17121 0.17747 0.21584 0.22923 0.23287 0.28418 0.28846 0.29911 0.30566 0.33535 0.33917 0.34019 0.34114 0.34240 0.34290 0.34327 0.34459 0.34486 0.34811 0.38529 0.42874 0.51694 0.52896 RFO step: Lambda=-6.41559998D-08. 1 2 0.00070360 0.00000024 0.00000021 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.78815 1.87184 2.79051 1.86981 2.93025 2.92210 2.90465 2.10013 2.91990 2.09131 2.09865 2.08833 2.09235 2.09651 2.10376 2.09086 2.09032 2.08900 1.88980 1.91253 1.94006 1.95128 1.89727 1.91797 1.88920 1.86538 1.99748 1.87566 1.90590 1.90696 1.91621 1.85602 1.96028 1.81737 1.93785 1.92497 1.91810 1.90247 1.87248 1.92804 1.93079 1.92262 1.91691 1.89320 1.93334 1.96062 1.93580 1.87772 1.87903 1.87394 -1.16647 3.03395 0.98907 -3.10043 -1.00444 1.09210 2.85914 0.73807 -1.26831 -1.27360 2.88851 0.88214 0.78148 -1.33960 2.93721 -1.11210 0.90660 3.00454 3.00166 -1.26283 0.83512 0.97039 2.98909 -1.19615 2.99699 0.89755 -1.18669 -1.12328 3.06046 0.97622 0.92290 -1.17654 3.02240 -1.01741 1.08298 -3.10293 1.08640 -3.09640 -0.99912 3.11558 -1.06721 1.03006 -0.00004 0.00006 -0.00007 0.00004 -0.00002 0.00005 0.00000 0.00002 -0.00004 0.00003 0.00004 0.00002 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00005 -0.00006 0.00003 0.00000 0.00005 0.00006 0.00005 0.00004 0.00002 0.00001 0.00007 -0.00003 0.00003 0.00005 0.00004 0.00002 0.00003 -0.00004 -0.00003 -0.00007 -0.00007 -0.00002 0.00006 0.00004 0.00007 0.00007 0.00000 -0.00008 0.00014 -0.00001 -0.00015 0.00005 0.00002 0.00003 -0.00003 -0.00006 -0.00001 0.00020 -0.00019 0.00016 -0.00013 -0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00002 0.00003 0.00003 0.00029 0.00028 0.00026 0.00000 -0.00014 -0.00017 0.00113 0.00089 0.00110 0.00110 0.00087 0.00108 0.00113 0.00089 0.00110 -0.00026 -0.00022 -0.00029 -0.00016 -0.00012 -0.00019 -0.00030 -0.00026 -0.00033 0.00011 0.00030 0.00040 0.00002 0.00020 0.00031 0.00014 0.00032 0.00043 0.00058 0.00058 0.00057 0.00073 0.00074 0.00073 0.00063 0.00064 0.00063 -0.00011 0.00007 -0.00019 0.00004 -0.00004 0.00014 -0.00009 0.00001 -0.00016 0.00007 0.00011 0.00001 0.00003 0.00008 0.00003 -0.00001 0.00002 -0.00004 0.00009 -0.00012 0.00002 -0.00024 0.00002 0.00007 0.00005 0.00008 0.00001 -0.00002 -0.00009 0.00015 -0.00005 0.00000 0.00006 -0.00005 0.00010 -0.00012 -0.00002 0.00004 -0.00008 0.00033 -0.00010 -0.00002 -0.00014 0.00001 0.00000 -0.00013 -0.00002 0.00000 0.00000 0.00017 0.00019 0.00034 0.00027 -0.00022 -0.00011 0.00006 -0.00005 -0.00024 -0.00018 -0.00012 -0.00030 -0.00024 -0.00014 -0.00033 -0.00027 -0.00023 -0.00034 -0.00038 0.00001 -0.00010 -0.00014 -0.00016 -0.00027 -0.00031 -0.00040 -0.00074 -0.00065 -0.00050 -0.00083 -0.00075 -0.00035 -0.00068 -0.00060 -0.00042 -0.00051 -0.00040 -0.00033 -0.00042 -0.00030 -0.00027 -0.00036 -0.00025 -0.00018 0.00012 -0.00025 0.00007 -0.00004 0.00019 -0.00002 0.00007 -0.00012 0.00009 0.00012 0.00007 0.00001 0.00010 0.00008 0.00003 0.00003 0.00000 0.00006 -0.00015 -0.00005 -0.00031 0.00000 0.00013 0.00010 0.00015 0.00009 -0.00002 -0.00017 0.00029 -0.00006 -0.00015 0.00011 -0.00003 0.00012 -0.00015 -0.00009 0.00003 0.00011 0.00014 0.00007 -0.00015 -0.00018 0.00001 0.00000 -0.00016 -0.00006 0.00002 0.00002 0.00020 0.00048 0.00062 0.00054 -0.00022 -0.00025 -0.00011 0.00107 0.00066 0.00093 0.00098 0.00056 0.00083 0.00098 0.00057 0.00084 -0.00050 -0.00056 -0.00067 -0.00016 -0.00022 -0.00033 -0.00046 -0.00053 -0.00064 -0.00029 -0.00044 -0.00025 -0.00048 -0.00063 -0.00044 -0.00021 -0.00036 -0.00017 0.00015 0.00007 0.00017 0.00041 0.00032 0.00042 0.00036 0.00028 0.00038 2.78797 1.87196 2.79026 1.86988 2.93021 2.92229 2.90463 2.10020 2.91978 2.09140 2.09877 2.08841 2.09236 2.09662 2.10383 2.09090 2.09035 2.08900 1.88986 1.91238 1.94001 1.95097 1.89727 1.91810 1.88930 1.86553 1.99756 1.87564 1.90573 1.90725 1.91615 1.85588 1.96039 1.81734 1.93797 1.92482 1.91802 1.90251 1.87260 1.92817 1.93086 1.92247 1.91673 1.89321 1.93334 1.96046 1.93573 1.87774 1.87906 1.87414 -1.16599 3.03457 0.98961 -3.10065 -1.00469 1.09199 2.86022 0.73872 -1.26738 -1.27262 2.88907 0.88297 0.78246 -1.33903 2.93805 -1.11260 0.90604 3.00387 3.00150 -1.26305 0.83479 0.96993 2.98856 -1.19679 2.99670 0.89711 -1.18694 -1.12377 3.05983 0.97578 0.92269 -1.17690 3.02223 -1.01725 1.08305 -3.10276 1.08680 -3.09608 -0.99870 3.11595 -1.06693 1.03044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000018 0.002575 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.820401e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 5 18 6 19 4 5 6 8 7 9 10 11 12 13 14 15 16 17 1.4754 0.9905 1.4767 0.9895 1.5506 1.5463 1.5371 1.1113 1.5451 1.1067 1.1106 1.1051 1.1072 1.1094 1.1133 1.1064 1.1061 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 5 6 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 3 3 11 2 2 2 3 3 13 4 4 4 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 18 19 5 6 8 6 8 8 7 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 108.2777 109.5801 111.1575 111.8 108.7057 109.8914 108.2433 106.8784 114.447 107.4673 109.2002 109.2609 109.7905 106.3423 112.3155 104.1278 111.0307 110.2927 109.8992 109.0037 107.2854 110.4684 110.6263 110.1578 109.8311 108.4722 110.7722 112.3355 110.9129 107.5855 107.6607 107.3688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 3 3 3 9 9 9 10 10 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 11 12 3 13 14 7 9 10 7 9 10 7 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 -66.8339 173.8325 56.6695 -177.6415 -57.5501 62.5727 163.8169 42.2881 -72.6686 -72.9717 165.4994 50.5428 44.7754 -76.7534 168.2899 -63.7187 51.9441 172.1475 171.9824 -72.3547 47.8486 55.5994 171.2622 -68.5344 171.7149 51.4259 -67.9925 -64.3595 175.3515 55.9331 52.8783 -67.4107 173.1708 -58.2932 62.0503 -177.7848 62.2459 -177.4105 -57.2456 178.5098 -61.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(3,4)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.205399 0.000000 2.424196 2.437328 0.000000 2.924560 3.786583 1.541892 0.000000 1.422479 2.902427 1.536357 2.545594 0.000000 3.788523 1.420889 1.539330 2.527022 2.542037 0.000000 4.334369 4.322897 2.564247 1.522549 3.918298 2.999800 0.000000 2.639625 2.697185 1.098584 2.152280 2.136425 2.152688 2.803800 0.000000 2.572950 4.592302 2.167176 1.096611 2.768903 3.475148 2.133405 2.466338 0.000000 3.266809 4.115149 2.177348 1.096880 2.778219 2.818976 2.146874 3.065682 1.759397 0.000000 2.046200 3.287095 2.182885 2.811077 1.094840 2.823448 4.236660 3.060834 3.137514 2.596617 0.000000 2.043877 2.581792 2.191199 3.506407 1.094441 2.794876 4.744201 2.492320 3.771138 3.795194 1.772398 0.000000 4.599663 2.029681 2.188192 2.797770 3.496262 1.093439 2.671507 2.478872 3.782601 3.223449 3.845285 3.777309 0.000000 4.144920 2.047899 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0.03736 0.14846 0.01196 0.00055 1.07291 -0.44185 -1.43009 1.09175 0.59425 0.30968 0.10130 -0.01441 0.00563 0.04184 -0.08125 0.13863 -0.13338 0.14582 -0.04016 -0.24292 -0.54330 0.15427 0.19703 -0.05202 -0.04860 -0.00433 0.00271 -0.03733 0.02322 0.00780 -0.02666 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13228 0.85956 0.94336 0.89085 1.36036 1.07975 1.02912 0.54017 0.35027 0.23581 1.13227 0.85954 0.94067 0.90358 1.15069 1.01963 1.29840 0.40622 0.23541 0.50187 1.17432 0.81408 0.72990 0.53489 0.87274 0.85658 0.90139 0.00724 0.04361 0.14083 1.17425 0.81427 0.72419 0.59861 0.85173 0.91183 0.91267 0.03242 0.16695 0.17898 1.17434 0.81421 0.74396 0.60255 0.93201 0.74188 0.93966 0.14718 0.05935 0.21868 1.17435 0.81422 0.74473 0.61352 0.80306 0.87869 0.93186 0.09828 0.13105 0.21402 1.17421 0.81435 0.72543 0.67624 0.89108 0.91731 0.91700 0.15985 0.21847 0.22055 0.51995 0.27683 0.51622 0.25636 0.51812 0.28033 0.52081 0.27517 0.52070 0.24471 0.52672 0.25537 0.52335 0.28848 0.51525 0.27154 0.51805 0.26819 0.51517 0.26333 0.50000 0.16827 0.49954 0.15416 1.6790 -2.2900 0.1450 2.8432 -48.0127 -43.8066 -41.6003 1.3399 -0.7477 5.6355 -3.5395 0.6666 2.8729 1.3399 -0.7477 5.6355 -8.4693 -41.1402 2.3170 3.7319 0.3855 1.2216 -7.3918 6.7978 0.4803 -6.6952 -629.5961 -450.0470 -88.1019 9.8154 -8.9951 42.1906 27.1571 -3.3932 2.5490 -204.2463 -114.6244 -97.0124 6.1978 -3.3958 -9.6289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(3,4)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.207991 0.000000 2.510084 2.427345 0.000000 3.052040 3.819635 1.550619 0.000000 1.475427 2.930491 1.546306 2.554667 0.000000 3.843636 1.476674 1.537076 2.556809 2.524088 0.000000 4.344486 4.463679 2.602884 1.545142 3.937869 3.234525 0.000000 2.715417 2.567543 1.111340 2.178261 2.168428 2.142338 2.732962 0.000000 2.559863 4.581571 2.158544 1.106672 2.626724 3.476858 2.177229 2.593694 0.000000 3.593228 4.124583 2.184129 1.110559 2.898087 2.723568 2.186961 3.087587 1.774739 0.000000 2.047947 3.504711 2.190342 2.741157 1.105099 2.875794 4.258867 3.088354 2.797197 2.655306 0.000000 2.139007 2.490957 2.186894 3.510338 1.107226 2.671501 4.770994 2.559589 3.695908 3.837339 1.801131 0.000000 4.678609 2.134752 2.183743 2.741139 3.492590 1.109428 2.857952 2.528158 3.795763 2.929452 3.843771 3.730859 0.000000 4.149831 2.139655 2.182423 2.870996 2.731817 1.113259 3.752816 3.073322 3.761166 2.593320 2.641081 2.910986 1.803562 0.000000 4.365007 4.627727 2.860151 2.196430 4.176877 3.661045 1.106438 2.542105 2.541076 3.110639 4.732387 4.923944 3.299901 4.406987 0.000000 5.073825 4.210165 2.912609 2.215873 4.388417 2.986340 1.106150 3.076016 3.115371 2.567034 4.682926 5.069781 2.271326 3.492210 1.785305 0.000000 4.978841 5.516782 3.554714 2.197471 4.730608 4.212789 1.105452 3.762744 2.510473 2.531804 4.893140 5.662510 3.820016 4.563904 1.785599 1.782036 0.000000 0.990536 4.217883 2.739446 3.458662 2.018599 4.076653 4.514374 2.530805 3.012908 4.206707 2.874686 2.377367 4.837050 4.602389 4.294189 5.234995 5.230164 0.000000 5.163582 0.989461 3.299597 4.562933 3.830542 2.034430 5.079546 3.479789 5.418346 4.732734 4.261708 3.344371 2.394364 2.429349 5.307653 4.636449 6.107404 5.201070 0.000000 2.2677135 2.1376583 1.2080823 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2172 LenP2D= 7994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.97D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -347.492398700963 -347.540868976714 -0.048470275751 -347.694861765780 -0.153992789066 -347.699049070378 -0.004187304598 -347.701072086074 -0.002023015696 -347.701086195320 -0.000014109246 -347.701088734451 -0.000002539131 -347.701171661824 -0.000082927373 -347.701171709149 -0.000000047325 -347.701171744269 -0.000000035120 -347.701171755072 -0.000000010802 -347.701171755291 -0.000000000219 -347.701171755304 -0.000000000014 -347.701171755307 -0.000000000003 -347.701171755 14 3.464774608517e+02 -1.477535296459e+03 4.512552915126e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10948845. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.60572597e-01 -9.00944189e-01 5.70310740e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001620021 0.033428317 -0.008496290 -0.031769988 -0.001365848 0.015162064 0.000877075 -0.010843258 -0.010261598 -0.002608298 0.000657063 0.003023768 0.000620905 -0.019602106 -0.001195048 0.012615690 0.011603093 -0.000778771 0.005605515 0.000444392 -0.001844831 0.000731076 -0.002275396 0.009176654 -0.004364190 0.005896413 0.000292991 -0.002079031 0.001077427 -0.007837964 0.000903592 0.003287487 -0.006016586 -0.004360407 -0.012383325 -0.000107390 0.014525891 0.002345862 0.001786269 0.006303474 0.005912066 -0.012971849 0.000876175 -0.002134688 0.007430782 0.002558133 -0.007058672 -0.001377059 0.006312741 0.003437569 -0.000386207 -0.000575810 0.003386397 0.015927948 -0.004552523 -0.015812794 -0.001526881 0.033428317 0.009358038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.711207844792 -347.711219955067 -0.000012110274 -347.711219873258 0.000000081808 -347.711220002660 -0.000000129401 -347.711220004119 -0.000000001459 -347.711220004349 -0.000000000230 -347.711220004356 -0.000000000007 -347.711220004357 -0.000000000001 -347.711220004 8 3.459813617356e+02 -1.466475262494e+03 4.460930252480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947898. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -18.760872 -18.749339 -9.945212 -9.929313 -9.899891 -9.888471 -9.882232 -0.925544 -0.913799 -0.728279 -0.655773 -0.603247 -0.558768 -0.509132 -0.457976 -0.439642 -0.404206 -0.398626 -0.371020 -0.365070 -0.354045 -0.321831 -0.298204 -0.295048 -0.288826 -0.275868 -0.258424 -0.222704 -0.205673 0.031540 0.050183 0.085312 0.105788 0.108556 0.127578 0.131142 0.138002 0.154848 0.156940 0.173070 0.180420 0.186897 0.196940 0.205914 0.222159 0.236239 0.244947 0.284094 0.290713 0.307058 0.312581 0.332519 0.345109 0.366678 0.383399 0.397999 0.428237 0.434770 0.474708 0.489122 0.513649 0.544653 0.644813 0.669346 0.745577 0.771338 0.793087 0.845196 0.862980 0.882496 0.930338 0.949935 0.979715 1.015122 1.030516 1.042293 1.056092 1.090567 1.122786 1.131017 1.207020 1.210416 1.219112 1.339940 1.360616 1.639211 1.672117 22.452549 22.569153 22.591316 22.660944 22.674063 41.479925 41.494157 29.119229 29.119162 15.959976 15.959516 15.957629 15.958439 15.957761 2.537987 2.551631 1.453296 1.456818 1.648314 1.440763 1.263220 1.577750 1.455008 1.143947 1.147324 1.143667 1.295373 1.275287 1.319558 1.378583 1.564627 1.503524 1.526637 1.864748 2.198980 2.211928 1.463154 1.411404 1.344645 1.158284 1.346585 1.187947 1.125226 1.356723 1.362711 1.413810 1.346295 1.557329 1.407557 1.069644 1.015789 1.315648 1.482801 1.493032 1.157113 1.523609 1.427949 1.724098 1.621426 1.613989 1.690140 1.852881 1.832553 1.887729 2.367451 2.389355 2.217521 2.051572 1.730222 2.535181 2.479165 2.376346 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13237 0.85948 0.94790 0.90618 1.35024 1.07176 1.00956 0.54801 0.38228 0.23278 1.13236 0.85950 0.94399 0.91953 1.16524 1.02319 1.24491 0.42711 0.25684 0.49127 1.17434 0.81410 0.73020 0.52993 0.86725 0.85165 0.90029 -0.00220 0.00998 0.16641 1.17429 0.81428 0.72182 0.62934 0.84652 0.91530 0.89469 0.04540 0.18835 0.15362 1.17443 0.81420 0.74155 0.63476 0.92426 0.75405 0.89864 0.15695 0.08431 0.18886 1.17444 0.81422 0.74284 0.63108 0.81389 0.86860 0.89060 0.12812 0.12688 0.17782 1.17426 0.81437 0.72476 0.68539 0.88291 0.91123 0.90604 0.16371 0.21926 0.21484 0.51252 0.28128 0.51042 0.25074 0.51310 0.29951 0.51652 0.28361 0.51292 0.25171 0.51700 0.27982 0.51411 0.30043 0.51048 0.27648 0.51265 0.28485 0.51076 0.26870 0.49103 0.17840 0.49016 0.16549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.440570 -0.463953 -0.041952 -0.383606 -0.372003 -0.368494 -0.696757 0.206202 0.238837 0.187392 0.199875 0.235372 0.203189 0.185458 0.213046 0.202500 0.220544 0.330567 0.344353 0.00000 4.87083316e-01 -9.94935251e-01 -9.02972532e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2380 -2.5289 -0.2295 2.8250 -46.9044 -44.2018 -41.6478 2.1704 -0.6241 4.8212 -2.6531 0.0496 2.6035 2.1704 -0.6241 4.8212 -10.6963 -43.4435 1.6958 -0.5333 -1.7496 0.7154 -8.8994 8.5805 -1.7553 -6.1646 -644.8386 -455.7136 -101.2297 0.2769 -8.4463 42.4113 8.6351 -3.2874 0.4358 -199.5366 -119.9482 -101.4490 4.2024 -2.1778 -14.1276 0 -347.71122 2.209E-9 3.126E-5 -1.9725162,0.0368427,1.9356736,1.6136709,-0.464001,3.5844433 C01 [X(C5H12O2)] 0.4870833 -0.9949353 -0.0902973 @ -0.000010062 -0.000031247 -0.000090681 0.000052015 0.000064778 -0.000007836 0.000004466 -0.000025640 -0.000002556 0.000052168 -0.000044851 0.000076540 -0.000052303 0.000069047 0.000022452 -0.000054273 -0.000043546 0.000046897 -0.000003777 0.000010422 -0.000031789 0.000003102 0.000010962 0.000019141 -0.000023880 0.000029494 -0.000015803 -0.000001925 -0.000009972 -0.000036871 0.000015062 0.000002373 -0.000024956 0.000006488 -0.000012729 -0.000009113 0.000040897 0.000001690 0.000011688 0.000003162 0.000001639 -0.000017619 -0.000008102 0.000009410 0.000012923 -0.000017464 -0.000013068 0.000005930 -0.000013654 0.000020163 0.000008322 -0.000005061 -0.000004024 0.000044803 0.000013141 -0.000034898 -0.000011474 92.0523 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(3,4)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000102293 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(3,4)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-990.inp" -scrdir="/scratch/" chk=000102293-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 000102293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000247 0.000069 0.021536 0.007558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.892050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 326.6896426730 94 216 94 29 29 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(3,4)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.207991 0.000000 2.510084 2.427344 0.000000 3.052040 3.819635 1.550620 0.000000 1.475427 2.930491 1.546306 2.554667 0.000000 3.843637 1.476673 1.537076 2.556810 2.524089 0.000000 4.344486 4.463679 2.602884 1.545142 3.937869 3.234525 0.000000 2.715417 2.567542 1.111340 2.178262 2.168428 2.142338 2.732963 0.000000 2.559863 4.581571 2.158544 1.106672 2.626724 3.476858 2.177229 2.593694 0.000000 3.593229 4.124583 2.184129 1.110558 2.898087 2.723568 2.186961 3.087587 1.774740 0.000000 2.047948 3.504710 2.190342 2.741157 1.105099 2.875794 4.258867 3.088354 2.797198 2.655307 0.000000 2.139007 2.490957 2.186894 3.510339 1.107227 2.671502 4.770994 2.559589 3.695909 3.837339 1.801131 0.000000 4.678609 2.134751 2.183743 2.741139 3.492589 1.109427 2.857952 2.528157 3.795763 2.929451 3.843770 3.730859 0.000000 4.149831 2.139655 2.182423 2.870997 2.731818 1.113260 3.752817 3.073322 3.761167 2.593320 2.641081 2.910987 1.803562 0.000000 4.365007 4.627728 2.860152 2.196430 4.176878 3.661045 1.106437 2.542106 2.541076 3.110638 4.732387 4.923944 3.299901 4.406987 0.000000 5.073825 4.210165 2.912609 2.215873 4.388417 2.986339 1.106150 3.076017 3.115371 2.567033 4.682926 5.069781 2.271326 3.492210 1.785305 0.000000 4.978841 5.516782 3.554714 2.197471 4.730608 4.212789 1.105452 3.762745 2.510473 2.531804 4.893140 5.662510 3.820016 4.563903 1.785599 1.782035 0.000000 0.990537 4.217883 2.739447 3.458663 2.018600 4.076653 4.514375 2.530804 3.012908 4.206707 2.874686 2.377367 4.837049 4.602389 4.294190 5.234995 5.230165 0.000000 5.163582 0.989461 3.299597 4.562934 3.830542 2.034430 5.079547 3.479789 5.418347 4.732734 4.261708 3.344372 2.394364 2.429349 5.307653 4.636449 6.107404 5.201070 0.000000 C5H12O2 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 92.0523 AuxInfo=1/0/N:7,4,5,6,3,1,2/E:(3,4)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s4;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.2677131 2.1376582 1.2080822 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= 2211 NPrTT= 10914 LenC2= 2172 LenP2D= 7994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.97D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -347.515318481633 -347.555877087446 -0.040558605813 -347.702822045299 -0.146944957854 -347.708794845121 -0.005972799821 -347.711113312003 -0.002318466883 -347.711129098931 -0.000015786927 -347.711131840305 -0.000002741374 -347.711192088961 -0.000060248656 -347.711192114912 -0.000000025951 -347.711192179175 -0.000000064263 -347.711192189578 -0.000000010402 -347.711192189879 -0.000000000302 -347.711192189895 -0.000000000016 -347.711192189897 -0.000000000001 -347.711192190 14 3.459815606255e+02 -1.466475548660e+03 4.460931531716e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10948058. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10945928. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.14D-15 1.67D-09 XBig12= 5.10D+01 1.81D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.14D-15 1.67D-09 XBig12= 4.69D+00 4.80D-01. 57 vectors produced by pass 2 Test12= 3.14D-15 1.67D-09 XBig12= 7.03D-03 1.10D-02. 57 vectors produced by pass 3 Test12= 3.14D-15 1.67D-09 XBig12= 8.15D-07 1.09D-04. 21 vectors produced by pass 4 Test12= 3.14D-15 1.67D-09 XBig12= 4.87D-11 8.40D-07. 3 vectors produced by pass 5 Test12= 3.14D-15 1.67D-09 XBig12= 2.06D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 252 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.702 -1.769 63.989 -0.421 -1.660 55.088 90.956 -4.458 95.157 -3.303 -3.358 91.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT340.500S 2017-07-27T02:29:42.000+02:00 -18.76086 -18.74933 -9.94520 -9.92931 -9.89989 -9.88847 -9.88224 -0.92554 -0.91379 -0.72828 -0.65577 -0.60325 -0.55877 -0.50913 -0.45797 -0.43964 -0.40420 -0.39862 -0.37102 -0.36507 -0.35405 -0.32183 -0.29820 -0.29505 -0.28883 -0.27587 -0.25842 -0.22270 -0.20567 0.03155 0.05019 0.08531 0.10579 0.10856 0.12758 0.13114 0.13801 0.15485 0.15694 0.17307 0.18042 0.18690 0.19694 0.20592 0.22216 0.23624 0.24495 0.28410 0.29072 0.30708 0.31258 0.33253 0.34512 0.36669 0.38342 0.39802 0.42824 0.43477 0.47472 0.48913 0.51368 0.54467 0.64482 0.66935 0.74560 0.77135 0.79310 0.84521 0.86299 0.88250 0.93034 0.94996 0.97972 1.01513 1.03052 1.04230 1.05609 1.09057 1.12278 1.13101 1.20703 1.21042 1.21912 1.33993 1.36062 1.63922 1.67212 22.45256 22.56916 22.59132 22.66095 22.67407 41.47993 41.49417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.440580 -0.463952 -0.041849 -0.383558 -0.372013 -0.368456 -0.696792 0.206201 0.238810 0.187357 0.199866 0.235363 0.203173 0.185435 0.213052 0.202504 0.220550 0.330555 0.344333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.110025 -0.119619 0.164352 0.042609 0.063216 0.020152 -0.060686 0.00000 -8.41192853e-02 -1.10790565e+00 2.84609189e-02 6.57015965e+01 -1.76865871e+00 6.39894222e+01 -4.21015507e-01 -1.65989687e+00 5.50880761e+01 -19.0265 -0.0004 0.0003 0.0004 2.1062 4.7516 69.6714 95.4076 110.7854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.4340 95.3888 110.7708 184.4685 224.2097 237.5213 266.0260 279.7629 325.2092 428.6010 465.7248 501.3534 761.4960 822.0786 886.5134 946.6009 957.2308 974.5377 1004.4275 1041.5616 1076.3330 1109.2402 1124.0085 1175.2202 1216.8539 1219.9281 1268.7361 1306.9221 1314.2960 1336.9044 1360.9949 1374.4019 1390.8925 1404.3684 1470.2992 1475.9177 1477.2165 1478.8323 1486.3562 2930.6726 2961.2931 2972.8790 2974.7329 2994.6664 2999.3664 3032.6832 3067.0157 3069.9562 3071.8998 3562.0627 3574.9111 1.9356 2.8831 2.9590 1.5075 2.3206 1.8881 1.4619 1.6689 1.2624 2.4251 3.1033 3.6078 1.3319 1.8469 1.6872 2.0595 1.6631 4.1239 2.2821 2.8935 1.3334 1.5795 1.8792 1.3904 1.3711 1.2623 1.2668 1.2004 1.2120 1.3817 1.3883 1.3032 1.2271 1.4068 1.0658 1.0702 1.0758 1.0549 1.0651 1.0592 1.0720 1.0725 1.0382 1.0727 1.0877 1.0970 1.1061 1.0998 1.0990 1.0661 1.0666 0.0055 0.0155 0.0214 0.0302 0.0687 0.0628 0.0610 0.0770 0.0787 0.2625 0.3966 0.5343 0.4550 0.7354 0.7813 1.0873 0.8979 2.3076 1.3565 1.8494 0.9101 1.1450 1.3988 1.1314 1.1962 1.1069 1.2015 1.2080 1.2335 1.4550 1.5151 1.4504 1.3986 1.6347 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