Gaussian 09 GINC-KIMIK2064 CBGUSER 000026050 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1027.inp" -scrdir="/scratch/" chk=000026050.chk nprocshared=4 mem=3GB #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 000026050 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 7 3 5 6 4 13 14 15 16 17 18 19 20 21 22 8 9 10 23 11 24 12 25 12 26 27 1.4216 1.3704 1.4625 1.4625 1.4624 1.5203 1.0986 1.0979 1.0977 1.0948 1.0958 1.0962 1.0958 1.0972 1.0962 1.0944 1.3903 1.3902 1.3948 1.0842 1.3948 1.0863 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 5 2 2 2 4 4 13 1 1 1 3 3 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 5 6 6 4 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 116.808 110.4523 110.4596 110.4562 110.6737 111.8372 110.1064 109.7308 108.3697 105.9634 108.7484 110.4253 107.8287 108.8679 109.7725 111.1625 110.5827 112.1873 110.6205 108.3574 106.5185 108.3721 110.3042 112.5886 111.9398 107.4946 104.6999 109.428 119.6632 119.6708 120.666 119.662 124.4859 115.8518 119.6592 120.5645 119.7763 120.01 120.0677 119.9222 120.0164 119.9895 119.9941 119.9863 120.0082 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 4 4 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 1 1 9 9 1 1 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 7 7 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 15 16 8 9 4 13 14 4 13 14 17 18 19 17 18 19 20 21 22 20 21 22 1 15 16 1 15 16 1 15 16 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 179.082 -61.5234 60.107 -0.0056 -179.9885 -178.2288 59.0915 -58.438 59.2744 -63.4053 179.0651 58.9984 -62.0976 176.7609 -178.5027 60.4012 -60.7402 170.6987 50.6264 -73.1508 48.2041 -71.8682 164.3546 179.2579 58.8956 -62.993 -56.8447 -177.207 60.9044 58.4303 -61.932 176.1795 179.9967 0.202 -0.0206 -179.8153 -179.9993 -0.0076 0.018 -179.9903 0.0116 -179.947 179.8236 -0.135 -0.0064 179.9915 -179.9982 -0.0002 -0.0002 -179.9945 179.9584 -0.0359 -0.0024 179.9919 179.9996 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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= 4822 LenP2D= 16393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.42D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00346 0.00549 0.00858 0.01058 0.01845 0.02157 0.02158 0.02158 0.02159 0.02172 0.02188 0.02192 0.02195 0.02236 0.02521 0.04744 0.05616 0.05686 0.05762 0.07047 0.07092 0.07513 0.07532 0.09205 0.11104 0.12361 0.13242 0.15380 0.15977 0.15998 0.16001 0.16007 0.16014 0.16029 0.16054 0.16071 0.16118 0.16537 0.17787 0.18957 0.21996 0.22010 0.22237 0.23501 0.24158 0.25981 0.29787 0.30817 0.33857 0.33924 0.33943 0.33989 0.34092 0.34127 0.34161 0.34212 0.34300 0.34708 0.35241 0.35251 0.35262 0.35385 0.35623 0.36769 0.37380 0.38039 0.40490 0.42405 0.43291 0.46428 0.46579 0.47263 0.51114 0.53589 RFO step: Lambda=-2.94872218D-08. 1 2 3 0.00263928 0.00000451 0.00000000 0.00000226 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.78376 2.65363 2.79993 2.79068 2.79226 2.90089 2.11124 2.08741 2.09263 2.09569 2.08658 2.11583 2.08841 2.08745 2.11624 2.08556 2.67921 2.67964 2.67383 2.06729 2.66144 2.06835 2.66792 2.07132 2.67848 2.07089 2.06924 2.05611 1.97503 1.97489 1.95150 1.93143 1.96883 1.90077 1.90408 1.88869 1.86737 1.85482 1.93030 1.91363 1.91986 1.94648 1.89879 1.91719 1.98238 1.91027 1.88705 1.88348 1.88068 1.91233 1.97168 1.92872 1.88655 1.87906 1.88270 2.17060 2.01357 2.09902 2.08125 2.11391 2.08802 2.09010 2.07070 2.12238 2.11020 2.07889 2.09409 2.10424 2.08365 2.09529 2.08155 2.10085 2.10078 -3.13692 -1.05365 1.04024 0.01220 -3.12942 -2.63811 1.50638 -0.56407 1.40237 -0.73633 -2.80678 0.97539 -1.14031 3.04035 -3.05307 1.11442 -0.98811 -3.02308 1.15575 -0.95533 1.00530 -1.09906 3.07305 -3.08702 1.10608 -1.00231 -0.91101 -3.00109 1.17370 1.11483 -0.97526 -3.08365 -3.14031 0.00423 0.00131 -3.13733 3.14050 -0.00077 -0.00112 3.14080 -0.00043 -3.14122 3.13825 -0.00254 0.00005 -3.14136 3.14131 -0.00011 -0.00062 3.14147 3.14016 -0.00094 0.00081 -3.14128 -3.14096 0.00014 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00006 0.00006 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00005 0.00000 0.00000 0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00018 -0.00007 -0.00010 0.00003 -0.00010 0.00028 -0.00006 -0.00006 -0.00010 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 0.00014 0.00003 -0.00001 0.00007 0.00000 -0.00009 -0.00001 0.00014 -0.00005 0.00010 -0.00001 -0.00009 -0.00009 0.00005 -0.00004 -0.00001 0.00000 0.00011 -0.00011 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00144 0.00139 0.00152 -0.00115 -0.00100 0.00082 0.00095 0.00094 0.00087 0.00100 0.00099 0.00016 0.00015 0.00011 0.00013 0.00011 0.00008 -0.00005 -0.00010 -0.00002 -0.00015 -0.00020 -0.00012 0.00085 0.00091 0.00078 0.00070 0.00076 0.00063 0.00052 0.00059 0.00045 0.00020 0.00022 0.00004 0.00007 -0.00022 -0.00018 -0.00008 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00006 0.00002 0.00002 -0.00002 -0.00004 0.00003 -0.00005 0.00002 0.00000 -0.00007 0.00004 -0.00003 0.00002 -0.00005 -0.00005 -0.00006 -0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00018 -0.00002 0.00019 -0.00029 0.00008 0.00003 0.00016 0.00007 -0.00005 0.00005 0.00009 -0.00009 -0.00002 -0.00004 0.00001 0.00001 0.00007 -0.00009 0.00004 0.00000 -0.00003 -0.00002 0.00006 -0.00016 0.00001 0.00002 0.00009 -0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00006 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00091 0.00097 0.00098 -0.00118 -0.00097 0.00192 0.00187 0.00186 0.00151 0.00146 0.00145 -0.00008 -0.00018 -0.00012 0.00022 0.00012 0.00018 0.00154 0.00149 0.00145 0.00113 0.00109 0.00105 0.00071 0.00058 0.00061 0.00073 0.00060 0.00063 0.00080 0.00067 0.00070 0.00005 -0.00013 -0.00016 -0.00034 -0.00004 -0.00010 0.00016 0.00009 0.00006 -0.00005 0.00023 0.00012 -0.00005 -0.00005 0.00002 0.00002 0.00005 -0.00009 0.00016 0.00003 -0.00006 0.00008 -0.00005 0.00008 0.00019 0.00001 0.00001 -0.00006 -0.00008 0.00005 -0.00003 0.00000 -0.00006 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00000 0.00002 0.00007 0.00002 0.00003 0.00001 0.00003 0.00000 0.00004 0.00000 0.00001 -0.00007 0.00036 -0.00009 0.00009 -0.00026 -0.00002 0.00031 0.00010 0.00002 -0.00014 0.00004 0.00005 -0.00011 -0.00004 -0.00009 0.00015 0.00004 0.00006 -0.00003 0.00004 -0.00008 -0.00004 0.00011 0.00001 -0.00005 0.00000 -0.00007 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00015 -0.00016 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00235 0.00236 0.00250 -0.00232 -0.00197 0.00275 0.00282 0.00280 0.00238 0.00246 0.00244 0.00008 -0.00004 -0.00001 0.00035 0.00023 0.00026 0.00148 0.00139 0.00144 0.00098 0.00089 0.00093 0.00155 0.00150 0.00139 0.00142 0.00136 0.00126 0.00132 0.00126 0.00115 0.00025 0.00010 -0.00012 -0.00027 -0.00026 -0.00029 0.00008 0.00005 0.00008 -0.00003 0.00023 0.00012 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00006 0.00012 0.00005 -0.00006 0.00001 -0.00001 0.00006 2.78395 2.65363 2.79994 2.79063 2.79218 2.90094 2.11121 2.08742 2.09257 2.09567 2.08658 2.11582 2.08843 2.08748 2.11626 2.08558 2.67921 2.67966 2.67390 2.06731 2.66147 2.06836 2.66795 2.07132 2.67852 2.07089 2.06926 2.05603 1.97540 1.97480 1.95158 1.93118 1.96881 1.90108 1.90418 1.88871 1.86723 1.85486 1.93035 1.91352 1.91982 1.94640 1.89894 1.91723 1.98244 1.91024 1.88709 1.88340 1.88065 1.91244 1.97169 1.92867 1.88655 1.87900 1.88269 2.17063 2.01357 2.09899 2.08126 2.11406 2.08786 2.09014 2.07073 2.12232 2.11020 2.07889 2.09409 2.10424 2.08367 2.09527 2.08154 2.10087 2.10077 -3.13457 -1.05129 1.04273 0.00988 -3.13139 -2.63536 1.50920 -0.56126 1.40475 -0.73387 -2.80433 0.97547 -1.14034 3.04034 -3.05272 1.11465 -0.98785 -3.02160 1.15714 -0.95389 1.00628 -1.09817 3.07398 -3.08546 1.10758 -1.00092 -0.90958 -2.99973 1.17496 1.11614 -0.97400 -3.08250 -3.14007 0.00433 0.00119 -3.13760 3.14024 -0.00106 -0.00105 3.14084 -0.00036 -3.14125 3.13848 -0.00242 0.00007 -3.14139 3.14135 -0.00011 -0.00061 3.14141 3.14027 -0.00089 0.00076 -3.14127 -3.14097 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.009682 0.002639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.368837e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 7 3 5 6 4 13 14 15 16 17 18 19 20 21 22 8 9 10 23 11 24 12 25 12 26 27 1.4731 1.4042 1.4817 1.4768 1.4776 1.5351 1.1172 1.1046 1.1074 1.109 1.1042 1.1196 1.1051 1.1046 1.1199 1.1036 1.4178 1.418 1.4149 1.094 1.4084 1.0945 1.4118 1.0961 1.4174 1.0959 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 5 2 2 2 4 4 13 1 1 1 3 3 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 5 6 6 4 13 14 13 14 14 3 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 117.8062 113.1611 113.1528 111.8126 110.6629 112.8055 108.906 109.0959 108.214 106.9925 106.2736 110.598 109.6432 109.9997 111.5251 108.7927 109.8471 113.5818 109.4502 108.12 107.9153 107.7552 109.5685 112.969 110.5074 108.0912 107.6624 107.8709 124.366 115.369 120.265 119.2467 121.118 119.635 119.7541 118.6424 121.6036 120.9056 119.1119 119.9825 120.5643 119.3845 120.0512 119.2643 120.3696 120.3661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 7 4 4 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 1 1 9 9 1 1 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 7 7 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 15 16 8 9 4 13 14 4 13 14 17 18 19 17 18 19 20 21 22 20 21 22 1 15 16 1 15 16 1 15 16 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -179.7325 -60.3697 59.6011 0.699 -179.3026 -151.1524 86.3091 -32.3187 80.3499 -42.1885 -160.8164 55.8858 -65.3349 174.1992 -174.9278 63.8516 -56.6143 -173.2098 66.2194 -54.7365 57.5994 -62.9714 176.0727 -176.873 63.374 -57.4282 -52.1969 -171.9499 67.248 63.8749 -55.8781 -176.6803 -179.9267 0.2426 0.0749 -179.7558 179.9372 -0.0442 -0.0644 179.9543 -0.0248 -179.9786 179.8084 -0.1454 0.0031 -179.9869 179.9839 -0.0061 -0.0355 179.993 179.9179 -0.0536 0.0465 -179.9821 -179.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685949 0.000000 2.391994 1.462524 0.000000 1.421613 2.453625 1.520304 0.000000 4.794225 1.462473 2.402621 3.754837 0.000000 4.163855 1.462416 2.402680 2.865551 2.402588 0.000000 1.370382 4.824336 3.671786 2.378271 6.052977 5.096768 0.000000 2.386773 5.036404 4.207536 2.700275 6.421136 5.058514 1.390298 0.000000 2.386801 6.055030 4.775511 3.663719 7.177003 6.386832 1.390225 2.416043 0.000000 3.658450 6.403300 5.601626 4.094836 7.804129 6.337060 2.407842 1.394793 2.789664 0.000000 3.658445 7.231786 6.039834 4.785195 8.436910 7.440377 2.407757 2.789576 1.394807 2.415732 0.000000 4.150857 7.380478 6.385030 4.957095 8.711065 7.419303 2.780475 2.416044 2.416041 1.394873 1.394766 0.000000 2.621565 2.131037 1.098633 2.155477 2.675255 2.709601 3.922762 4.631612 4.860762 5.991269 6.170089 6.648815 0.000000 2.612780 2.109119 1.097917 2.137478 2.643634 3.360515 3.918031 4.625341 4.860149 5.987157 6.170334 6.647408 1.753820 0.000000 2.077309 2.683788 2.143765 1.097730 4.031081 3.220795 2.687769 2.671016 3.998366 3.983867 4.972182 4.966595 3.056086 2.465837 0.000000 2.042696 2.728936 2.153140 1.094799 4.085492 2.538840 2.636573 2.620650 3.946701 3.933526 4.917305 4.912268 2.491856 3.048279 1.808680 0.000000 4.923409 2.113366 2.654384 4.056972 1.095772 3.362127 6.220485 6.715478 7.249779 8.098502 8.546724 8.919822 3.017066 2.419949 4.222391 4.631131 0.000000 4.997109 2.133349 2.703010 4.118697 1.096161 2.689625 6.292515 6.778209 7.327008 8.161230 8.622381 8.989406 2.509025 3.045323 4.638056 4.326764 1.777320 0.000000 5.727330 2.113859 3.361984 4.561741 1.095804 2.668853 6.921364 7.135297 8.112730 8.488864 9.325384 9.491529 3.698532 3.638578 4.694108 4.778988 1.756220 1.777511 0.000000 5.240848 2.110923 3.355949 3.907587 2.568952 1.097171 6.154154 6.019654 7.464054 7.252953 8.489905 8.398159 3.662365 4.196477 4.112941 3.581117 3.594508 2.897489 2.363449 0.000000 4.204191 2.138209 2.622415 3.137119 2.788001 1.096226 5.151701 5.253160 6.335326 6.511146 7.411731 7.487755 2.466305 3.654680 3.791469 2.647419 3.778479 2.628379 3.197571 1.768792 0.000000 3.980173 2.128930 2.788951 2.644239 3.356043 1.094399 4.658915 4.353188 6.008269 5.540302 6.916758 6.718831 3.250697 3.763970 2.825600 2.084096 4.204836 3.747382 3.591530 1.735190 1.788161 0.000000 2.698771 4.437993 3.898826 2.407505 5.882610 4.325583 2.194365 1.084166 3.424520 2.107043 3.871689 3.368683 4.458265 4.447857 2.187481 2.152299 6.271190 6.325623 6.474443 5.198418 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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 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 N 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 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 1.13219 0.85947 0.93655 0.88848 0.98270 1.18804 1.30734 0.14354 0.35583 0.45228 1.15938 0.83092 0.83626 0.71750 0.90379 0.95230 1.16708 0.05774 0.09590 0.33078 1.17428 0.81411 0.73245 0.62329 0.82913 0.87708 0.95318 0.03587 0.12151 0.24833 1.17431 0.81410 0.74633 0.61686 0.80315 0.85034 0.97451 0.04389 0.11715 0.19021 1.17425 0.81430 0.73664 0.67189 0.83536 0.91643 0.94694 0.12255 0.20198 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-2.1862 9.5318 -3577.4134 -458.0605 -149.4708 8.6650 5.9936 4.4271 9.5479 8.8993 0.3423 -683.0689 -733.3605 -110.7405 -5.3948 5.6771 -6.8483 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 0 150.11309999999997 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733769 0.000000 2.407051 1.481659 0.000000 1.473104 2.481328 1.535087 0.000000 4.840178 1.476765 2.469283 3.755615 0.000000 4.401115 1.477599 2.469860 3.168131 2.446574 0.000000 1.404238 4.927864 3.730935 2.464110 6.121939 5.478603 0.000000 2.495917 5.296560 4.399250 2.894798 6.602290 5.721746 1.417776 0.000000 2.385138 6.113910 4.780378 3.736649 7.206076 6.676559 1.418005 2.459130 0.000000 3.761617 6.703860 5.805280 4.308806 8.011060 7.075114 2.443831 1.414929 2.823762 0.000000 3.687602 7.358263 6.093455 4.907399 8.507665 7.858212 2.444681 2.831509 1.408372 2.441021 0.000000 4.234080 7.621847 6.534758 5.147823 8.871420 8.041229 2.832867 2.459114 2.454114 1.411802 1.417390 0.000000 2.576010 2.174106 1.117222 2.174127 2.991956 2.657322 3.926053 4.785607 4.773435 6.141676 6.128532 6.721411 0.000000 2.655645 2.115678 1.104612 2.153296 2.528988 3.388022 3.982231 4.782089 4.876706 6.145985 6.215569 6.766264 1.785966 0.000000 2.131689 2.765686 2.178429 1.107371 3.906475 3.665084 2.771856 2.857406 4.094820 4.211678 5.123993 5.181944 3.093265 2.462177 0.000000 2.120908 2.742562 2.199003 1.108993 4.188455 2.893645 2.752370 2.844398 4.069163 4.193918 5.096361 5.157311 2.580880 3.091617 1.802045 0.000000 4.841063 2.123025 2.696983 3.887477 1.104169 3.400306 6.093775 6.614960 7.116940 7.994819 8.407634 8.804330 3.388719 2.306535 3.831199 4.553567 0.000000 5.190423 2.181147 2.833602 4.307369 1.119648 2.795251 6.552318 7.201346 7.506829 8.614463 8.865012 9.366267 2.949848 2.861664 4.672716 4.725176 1.800496 0.000000 5.754368 2.118742 3.414538 4.531570 1.105141 2.669230 6.967214 7.288512 8.131728 8.680016 9.389865 9.643019 3.961072 3.570483 4.560829 4.808454 1.786408 1.797114 0.000000 5.390123 2.120583 3.414801 4.058100 2.678813 1.104633 6.409198 6.501646 7.666232 7.824590 8.805590 8.885208 3.720521 4.216347 4.350447 3.741964 3.666787 3.127924 2.423694 0.000000 4.748548 2.174589 2.832330 3.759102 2.779575 1.119864 5.903474 6.331516 6.957807 7.674536 8.191273 8.515936 2.575477 3.703753 4.455580 3.513526 3.803463 2.663278 3.098034 1.800718 0.000000 4.053076 2.131637 2.699115 2.849182 3.405643 1.103630 4.925250 5.007176 6.159234 6.292654 7.233499 7.300788 2.858260 3.758233 3.406864 2.216514 4.235229 3.816394 3.667759 1.782691 1.797397 0.000000 2.784711 4.732951 4.111711 2.586018 6.076887 5.095316 2.193160 1.093961 3.456777 2.174751 3.925386 3.444257 4.656381 4.604928 2.351211 2.355146 6.148788 6.784287 6.636587 5.751509 5.840930 4.353072 0.000000 2.562899 6.197184 4.762065 4.033107 7.147027 6.810838 2.167170 3.440282 1.094522 3.918040 2.190228 3.455210 4.586932 4.732308 4.524613 4.499082 7.030223 7.302329 8.148606 7.855118 6.948136 6.424035 4.349319 0.000000 4.658323 7.217720 6.492171 4.960039 8.551956 7.510061 3.433779 2.170835 3.919844 1.096096 3.437093 2.177445 6.910667 6.887587 4.728758 4.715849 8.559912 9.238140 9.116598 8.147415 8.196685 6.668522 2.489142 5.014066 0.000000 4.552187 8.275972 6.947124 5.867805 9.367856 8.788217 3.435082 3.927362 2.167721 3.436449 1.095866 2.183023 6.890407 6.998631 6.126483 6.096888 9.238189 9.651711 10.294040 9.769329 9.043923 8.193630 5.021250 2.519753 4.346632 0.000000 5.328774 8.686800 7.624255 6.220654 9.946699 9.074791 3.927863 3.450792 3.446038 2.180679 2.185678 1.094996 7.809122 7.851783 6.209879 6.184653 9.870481 10.456664 10.698937 9.893561 9.559313 8.296136 4.346117 4.363488 2.513170 2.519720 0.000000 3.0016088 0.3271322 0.3089428 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= 147 147 147 147 147 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 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= 4796 LenP2D= 16148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.86D-04 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= 146 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.077879434042 -519.153565196018 -0.075685761976 -519.279985472770 -0.126420276752 -519.282915546878 -0.002930074109 -519.292309176173 -0.009393629294 -519.292662147771 -0.000352971598 -519.292668668016 -0.000006520245 -519.292671529939 -0.000002861923 -519.292714594262 -0.000043064323 -519.292714710044 -0.000000115782 -519.292714729375 -0.000000019331 -519.292714816140 -0.000000086765 -519.292714818278 -0.000000002138 -519.292714818324 -0.000000000046 -519.292714818345 -0.000000000020 -519.292714818334 0.000000000010 -519.292714818 16 5.174572080327e+02 -2.559587029382e+03 8.473887036311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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. -4.82650020e-01 -3.31984252e-01 2.83109456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002670926 0.037591444 0.003824489 -0.000472737 -0.003648212 -0.005305254 0.007310089 0.006066012 -0.008968107 -0.015268238 -0.004448637 0.000434274 -0.004384001 -0.000594117 -0.010122944 -0.007170485 -0.014816651 -0.004998270 -0.008729357 -0.007768699 -0.001870843 0.007151215 -0.025601901 -0.004068971 0.005573578 0.018593203 0.003474274 0.005182144 -0.005097488 -0.000599429 0.003665911 0.006408190 0.001263442 0.015329905 -0.008766050 -0.000823136 0.000480338 0.004794506 0.013735263 -0.001492017 0.002543489 -0.005061068 -0.000422597 -0.006628401 -0.004773825 -0.000131104 -0.009380927 0.002150778 0.001738628 0.004866041 -0.003553882 -0.004091914 0.007108176 0.012489312 -0.003471985 -0.004770019 -0.000068401 -0.006060226 -0.000416993 -0.001209006 0.002092561 0.003802820 0.014175895 0.006202635 -0.001674005 -0.000046158 -0.007245277 0.000843307 -0.000442717 -0.004041941 0.005040440 0.000653604 0.000464197 -0.006312097 -0.001085370 0.004271418 0.004546513 0.000941417 0.006190185 -0.002279944 -0.000145370 0.037591444 0.008023794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.305876791052 -519.305897220394 -0.000020429342 -519.305897155926 0.000000064468 -519.305897290869 -0.000000134943 -519.305897299290 -0.000000008421 -519.305897301497 -0.000000002207 -519.305897301547 -0.000000000050 -519.305897301573 -0.000000000026 -519.305897302 8 5.166208823899e+02 -2.527976648995e+03 8.322068868504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785577 -13.994163 -9.959632 -9.948056 -9.922311 -9.913382 -9.912934 -9.904652 -9.903405 -9.901927 -9.898162 -9.896816 -0.961763 -0.838660 -0.768368 -0.697383 -0.672643 -0.652903 -0.638886 -0.592356 -0.546605 -0.528477 -0.519066 -0.479204 -0.439147 -0.435604 -0.419080 -0.407219 -0.398712 -0.396196 -0.386057 -0.371439 -0.349061 -0.348582 -0.335125 -0.326054 -0.325173 -0.317269 -0.308218 -0.304370 -0.274364 -0.269480 -0.222630 -0.188879 -0.164199 -0.033929 -0.021353 0.047118 0.076066 0.091311 0.104783 0.107003 0.108620 0.114276 0.130916 0.134273 0.141087 0.142258 0.146181 0.160190 0.163704 0.167337 0.179616 0.183512 0.193728 0.201752 0.214124 0.216395 0.221241 0.227711 0.250577 0.252347 0.261231 0.268980 0.278982 0.293158 0.298876 0.310890 0.323685 0.333196 0.339065 0.341875 0.351176 0.367542 0.369300 0.374156 0.380055 0.383223 0.396526 0.406088 0.409460 0.420486 0.427140 0.440885 0.457615 0.462150 0.477747 0.490328 0.498510 0.533263 0.605848 0.618745 0.629145 0.641178 0.648962 0.662469 0.717494 0.739374 0.786803 0.839130 0.854138 0.873003 0.903006 0.910480 0.924734 0.935440 0.948231 0.974232 0.992855 1.002336 1.023418 1.047825 1.069237 1.073240 1.095200 1.116070 1.136900 1.144510 1.177298 1.187010 1.197996 1.244090 1.292727 1.314498 1.379104 1.467347 1.503476 1.802495 22.281431 22.497826 22.533629 22.549303 22.557919 22.588447 22.634234 22.642706 22.675955 22.773954 31.512630 41.569969 29.116146 22.050531 15.957268 15.958312 15.957563 15.957800 15.958013 15.956109 15.956366 15.955057 15.954805 15.956293 2.524416 1.756687 1.538207 1.596536 1.607473 1.698262 1.418900 1.582629 1.469179 1.609197 1.415123 1.301534 1.054141 1.237300 1.320469 1.381060 1.228154 1.165182 1.304376 1.190877 1.264505 1.066150 1.184415 1.170662 1.467099 1.403414 1.227743 1.442049 2.006554 1.464578 1.131731 1.670835 1.676739 1.370511 1.580590 1.913451 1.182685 1.187247 1.389571 1.529794 1.459013 1.353311 1.175760 1.255300 1.221785 1.347878 1.190263 1.069454 1.314354 1.466442 1.534418 1.113842 1.276376 1.794862 1.357134 1.388792 0.986659 1.366137 1.295571 1.521663 1.450244 1.149796 1.561352 1.326472 1.348449 1.209055 1.222181 1.380823 1.325190 1.604743 2.111008 1.842737 1.718899 1.996547 1.954825 1.950572 1.671582 2.058127 1.548841 2.149054 1.810716 2.392866 2.035510 1.560261 2.073124 1.606389 2.162353 2.238516 2.199028 2.601102 2.835810 1.904634 2.180614 1.932015 2.960218 2.358144 2.501976 2.755712 2.913892 2.794045 2.917014 2.926672 2.978257 2.907268 2.888826 2.944301 2.823861 2.826831 2.643436 2.907699 2.589572 2.689302 2.599573 2.594719 2.616135 2.678071 2.545361 2.810034 2.638798 2.556032 2.684070 2.748293 3.318156 3.482582 3.088066 5.376518 57.409166 57.398428 57.405339 57.394740 57.406189 57.396759 57.392143 57.387615 57.395572 57.381222 80.072591 105.841758 5.166208823899D+02 PT1369S 2017-04-29T02:20:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.246409 -0.051651 -0.409216 -0.330844 -0.630944 -0.655805 0.388232 -0.364853 -0.391201 -0.260040 -0.202790 -0.256095 0.194117 0.241235 0.225789 0.224709 0.231441 0.193453 0.230358 0.225455 0.199354 0.236871 0.263804 0.252939 0.228592 0.232641 0.230860 0.00000 -9.91338 -9.91293 -9.90465 -9.90341 -9.90193 -9.89816 -9.89682 -0.96176 -0.83866 -0.76837 -0.69738 -0.67264 -0.65290 -0.63889 -0.59236 -0.54661 -0.52848 -0.51907 -0.47920 -0.43915 -0.43560 -0.41908 -0.40722 -0.39871 -0.39620 -0.38606 -0.37144 -0.34906 -0.34858 -0.33513 -0.32605 -0.32517 -0.31727 -0.30822 -0.30437 -0.27436 -0.26948 -0.22263 -0.18888 -0.16420 -0.03393 -0.02135 0.04712 0.07607 0.09131 0.10478 0.10700 0.10862 0.11428 0.13092 0.13427 0.14109 0.14226 0.14618 0.16019 0.16370 0.16734 0.17962 0.18351 0.19373 0.20175 0.21412 0.21639 0.22124 0.22771 0.25058 0.25235 0.26123 0.26898 0.27898 0.29316 0.29888 0.31089 0.32369 0.33320 0.33907 0.34187 0.35118 0.36754 0.36930 0.37416 0.38006 0.38322 0.39653 0.40609 0.40946 0.42049 0.42714 0.44088 0.45762 0.46215 0.47775 0.49033 0.49851 0.53326 0.60585 0.61875 0.62914 0.64118 0.64896 0.66247 0.71749 0.73937 0.78680 0.83913 0.85414 0.87300 0.90301 0.91048 0.92473 0.93544 0.94823 0.97423 0.99285 1.00234 1.02342 1.04783 1.06924 1.07324 1.09520 1.11607 1.13690 1.14451 1.17730 1.18701 1.19800 1.24409 1.29273 1.31450 1.37910 1.46735 1.50348 1.80250 22.28143 22.49783 22.53363 22.54930 22.55792 22.58845 22.63423 22.64271 22.67596 22.77395 31.51263 41.56997 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78558 -13.99416 -9.95963 -9.94806 -9.92231 -9.91338 -9.91293 -9.90465 -9.90341 -9.90193 -9.89816 -9.89682 -0.96176 -0.83866 -0.76837 -0.69738 -0.67264 -0.65290 -0.63889 -0.59236 -0.54661 -0.52848 -0.51907 -0.47920 -0.43915 -0.43560 -0.41908 -0.40722 -0.39871 -0.39620 -0.38606 -0.37144 -0.34906 -0.34858 -0.33513 -0.32605 -0.32517 -0.31727 -0.30822 -0.30437 -0.27436 -0.26948 -0.22263 -0.18888 -0.16420 -0.03393 -0.02135 0.04712 0.07607 0.09131 0.10478 0.10700 0.10862 0.11428 0.13092 0.13427 0.14109 0.14226 0.14618 0.16019 0.16370 0.16734 0.17962 0.18351 0.19373 0.20175 0.21412 0.21639 0.22124 0.22771 0.25058 0.25235 0.26123 0.26898 0.27898 0.29316 0.29888 0.31089 0.32369 0.33320 0.33907 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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 N 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 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 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0.93196 0.89012 0.78990 0.14052 0.01474 0.22423 0.50995 0.28709 0.51444 0.26112 0.51310 0.26380 0.51607 0.27813 0.51381 0.25708 0.50926 0.30026 0.51303 0.26492 0.51307 0.26065 0.50831 0.29894 0.51538 0.26451 0.51668 0.23430 0.51211 0.23982 0.51630 0.26168 0.51616 0.25814 0.51590 0.25760 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 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.275272 -0.095949 -0.380559 -0.286446 -0.614298 -0.613534 0.365874 -0.351457 -0.378232 -0.223157 -0.197052 -0.258336 0.202960 0.224446 0.223097 0.205798 0.229116 0.190488 0.222059 0.226276 0.192754 0.220113 0.249021 0.248070 0.222015 0.225699 0.226506 0.00000 -5.94947176e-01 -2.49103199e-01 9.68586751e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5122 -0.6332 0.2462 1.6578 -62.3371 -69.9308 -76.0599 -0.7128 -1.5536 0.7602 7.1055 -0.4882 -6.6173 -0.7128 -1.5536 0.7602 25.3938 7.5788 -6.8246 17.3825 7.7691 2.8511 -0.4309 4.8553 -2.6530 13.4448 -3838.9730 -426.3334 -215.8026 8.7529 61.5524 -3.3564 1.2713 65.7140 -14.7205 -734.0217 -774.8261 -108.2777 8.9041 16.1873 -8.6737 0 -519.3058973 8.197E-9 1.429E-5 5.2827414,-0.3629342,-4.9198071,-0.5299748,-1.155049,0.5651874 C01 [X(C10H15N1O1)] -0.5949472 -0.2491032 0.0968587 @ 0.000027027 -0.000019226 0.000049549 -0.000013563 -0.000012524 0.000012267 0.000003037 -0.000002385 -0.000010674 0.000002244 -0.000019526 -0.000047175 0.000011064 0.000001013 0.000005873 0.000001886 0.000015925 0.000009760 -0.000026398 0.000034704 -0.000025801 -0.000028763 0.000023550 0.000011407 -0.000024824 -0.000008364 -0.000003106 0.000009738 -0.000023161 -0.000014132 0.000015022 0.000014026 0.000005938 0.000018239 0.000000584 -0.000005282 -0.000009211 0.000003460 0.000002948 0.000018349 0.000014537 0.000009108 -0.000016577 0.000003829 0.000001465 0.000004890 0.000009187 0.000015864 -0.000003943 -0.000003612 -0.000004357 -0.000004140 -0.000000829 0.000004772 -0.000005925 -0.000003517 -0.000000236 0.000000919 -0.000017527 -0.000000149 -0.000009534 -0.000002981 -0.000003290 0.000009732 -0.000004083 -0.000008556 0.000006885 -0.000019879 -0.000003720 0.000008344 0.000008331 0.000002842 -0.000000192 0.000001211 -0.000003136 -0.000000349 0.000004063 -0.000000807 0.000006042 0.000003193 -0.000001371 150.11309999999997 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000026050 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3535.inp" -scrdir="/scratch/" chk=000026050-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 000026050 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000036 0.037079 0.014427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.842093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.8429864791 150 348 150 45 45 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 0 150.11309999999997 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733769 0.000000 2.407051 1.481660 0.000000 1.473103 2.481329 1.535087 0.000000 4.840177 1.476765 2.469283 3.755615 0.000000 4.401115 1.477599 2.469860 3.168131 2.446574 0.000000 1.404238 4.927865 3.730934 2.464109 6.121939 5.478603 0.000000 2.495917 5.296560 4.399249 2.894798 6.602289 5.721746 1.417776 0.000000 2.385138 6.113910 4.780377 3.736649 7.206075 6.676558 1.418004 2.459130 0.000000 3.761617 6.703860 5.805280 4.308806 8.011060 7.075114 2.443831 1.414929 2.823761 0.000000 3.687602 7.358263 6.093455 4.907398 8.507664 7.858211 2.444681 2.831509 1.408372 2.441021 0.000000 4.234081 7.621848 6.534758 5.147823 8.871421 8.041229 2.832868 2.459115 2.454114 1.411802 1.417390 0.000000 2.576010 2.174107 1.117223 2.174128 2.991956 2.657322 3.926054 4.785607 4.773434 6.141676 6.128531 6.721411 0.000000 2.655645 2.115677 1.104612 2.153296 2.528987 3.388021 3.982231 4.782089 4.876706 6.145985 6.215569 6.766265 1.785966 0.000000 2.131689 2.765686 2.178429 1.107370 3.906475 3.665084 2.771856 2.857406 4.094820 4.211678 5.123993 5.181945 3.093266 2.462177 0.000000 2.120908 2.742562 2.199003 1.108994 4.188455 2.893645 2.752371 2.844398 4.069164 4.193918 5.096361 5.157312 2.580881 3.091617 1.802045 0.000000 4.841063 2.123025 2.696983 3.887477 1.104169 3.400306 6.093775 6.614960 7.116940 7.994819 8.407634 8.804330 3.388719 2.306535 3.831200 4.553567 0.000000 5.190423 2.181147 2.833602 4.307369 1.119648 2.795251 6.552317 7.201346 7.506829 8.614463 8.865011 9.366267 2.949848 2.861664 4.672716 4.725175 1.800496 0.000000 5.754368 2.118741 3.414538 4.531571 1.105141 2.669230 6.967215 7.288512 8.131728 8.680017 9.389864 9.643020 3.961072 3.570483 4.560830 4.808454 1.786409 1.797115 0.000000 5.390123 2.120582 3.414800 4.058100 2.678812 1.104632 6.409198 6.501646 7.666231 7.824590 8.805589 8.885208 3.720521 4.216346 4.350446 3.741963 3.666787 3.127924 2.423694 0.000000 4.748547 2.174589 2.832330 3.759102 2.779575 1.119864 5.903474 6.331515 6.957806 7.674535 8.191272 8.515936 2.575477 3.703752 4.455580 3.513525 3.803463 2.663278 3.098034 1.800718 0.000000 4.053075 2.131637 2.699114 2.849182 3.405643 1.103630 4.925250 5.007175 6.159233 6.292654 7.233498 7.300788 2.858261 3.758232 3.406864 2.216514 4.235229 3.816394 3.667759 1.782691 1.797397 0.000000 2.784711 4.732951 4.111710 2.586018 6.076887 5.095316 2.193161 1.093961 3.456777 2.174751 3.925386 3.444257 4.656381 4.604927 2.351211 2.355146 6.148788 6.784286 6.636586 5.751508 5.840929 4.353072 0.000000 2.562900 6.197185 4.762065 4.033107 7.147027 6.810839 2.167171 3.440282 1.094522 3.918040 2.190227 3.455211 4.586932 4.732309 4.524614 4.499083 7.030224 7.302329 8.148607 7.855119 6.948136 6.424035 4.349319 0.000000 4.658323 7.217721 6.492171 4.960039 8.551956 7.510062 3.433780 2.170836 3.919845 1.096097 3.437094 2.177446 6.910668 6.887587 4.728759 4.715849 8.559913 9.238140 9.116598 8.147415 8.196685 6.668522 2.489143 5.014067 0.000000 4.552188 8.275973 6.947124 5.867805 9.367856 8.788217 3.435083 3.927362 2.167722 3.436449 1.095867 2.183023 6.890407 6.998632 6.126483 6.096889 9.238189 9.651711 10.294041 9.769329 9.043923 8.193631 5.021251 2.519753 4.346633 0.000000 5.328774 8.686799 7.624254 6.220654 9.946698 9.074790 3.927862 3.450792 3.446038 2.180678 2.185679 1.094995 7.809122 7.851783 6.209879 6.184653 9.870481 10.456663 10.698937 9.893560 9.559312 8.296135 4.346117 4.363488 2.513170 2.519720 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0016091 0.3271322 0.3089428 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= 4796 LenP2D= 16148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.86D-04 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.106952131354 -519.173092715838 -0.066140584484 -519.289532072676 -0.116439356838 -519.293144024186 -0.003611951510 -519.305463502821 -0.012319478635 -519.305967567342 -0.000504064521 -519.305977129306 -0.000009561964 -519.305983585639 -0.000006456333 -519.305887791449 0.000095794190 -519.305887894686 -0.000000103237 -519.305887912686 -0.000000017999 -519.305887987298 -0.000000074612 -519.305887990095 -0.000000002797 -519.305887990213 -0.000000000119 -519.305887990230 -0.000000000017 -519.305887990217 0.000000000013 -519.305887990 16 5.166209438168e+02 -2.527976853369e+03 8.322070350825e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 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=65862845. 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= 5.63D-15 1.19D-09 XBig12= 2.42D+02 9.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 7.58D+01 1.90D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 3.18D-01 6.37D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 4.69D-05 6.88D-04. 42 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 8.28D-09 7.84D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 6.69D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.66D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.499 -1.312 111.694 -2.180 -7.319 73.547 260.206 -5.414 217.294 -4.221 -24.290 115.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.100S 2017-04-29T02:24:44.000+02:00 -18.78557 -13.99416 -9.95963 -9.94805 -9.92231 -9.91339 -9.91294 -9.90465 -9.90340 -9.90193 -9.89816 -9.89681 -0.96176 -0.83866 -0.76837 -0.69738 -0.67264 -0.65290 -0.63889 -0.59235 -0.54660 -0.52848 -0.51906 -0.47920 -0.43914 -0.43560 -0.41908 -0.40722 -0.39871 -0.39620 -0.38606 -0.37144 -0.34906 -0.34858 -0.33512 -0.32605 -0.32517 -0.31727 -0.30821 -0.30437 -0.27436 -0.26948 -0.22263 -0.18888 -0.16420 -0.03393 -0.02135 0.04712 0.07607 0.09131 0.10478 0.10701 0.10862 0.11428 0.13091 0.13427 0.14109 0.14226 0.14618 0.16018 0.16370 0.16734 0.17961 0.18351 0.19373 0.20175 0.21413 0.21639 0.22124 0.22771 0.25058 0.25235 0.26123 0.26901 0.27899 0.29319 0.29887 0.31088 0.32368 0.33319 0.33904 0.34187 0.35117 0.36755 0.36932 0.37415 0.38006 0.38328 0.39655 0.40607 0.40946 0.42051 0.42721 0.44089 0.45762 0.46215 0.47775 0.49035 0.49852 0.53327 0.60585 0.61873 0.62914 0.64116 0.64893 0.66239 0.71749 0.73939 0.78679 0.83912 0.85413 0.87301 0.90301 0.91047 0.92474 0.93544 0.94823 0.97423 0.99285 1.00234 1.02342 1.04780 1.06925 1.07325 1.09520 1.11607 1.13691 1.14451 1.17730 1.18702 1.19800 1.24410 1.29272 1.31452 1.37911 1.46733 1.50348 1.80250 22.28143 22.49783 22.53363 22.54931 22.55792 22.58845 22.63423 22.64271 22.67596 22.77395 31.51263 41.56997 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 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.275277 -0.096053 -0.380379 -0.286467 -0.614307 -0.613579 0.365888 -0.351516 -0.378200 -0.223099 -0.197082 -0.258342 0.202925 0.224416 0.223086 0.205791 0.229122 0.190496 0.222073 0.226283 0.192780 0.220147 0.249047 0.248045 0.221981 0.225710 0.226509 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.275277 -0.096053 0.046963 0.142410 0.027384 0.025630 0.365888 -0.102468 -0.130155 -0.001118 0.028628 -0.031832 0.00000 5.98339625e-01 2.37445344e-01 1.04401185e-01 1.67499146e+02 -1.31186475e+00 1.11694232e+02 -2.18008445e+00 -7.31894462e+00 7.35474403e+01 -14.0129 -4.5939 0.0003 0.0004 0.0005 2.3142 36.4478 37.2144 73.6540 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 35.7957 36.7104 73.5149 100.6318 129.7189 202.6918 217.8072 231.1694 241.0225 253.6762 344.4645 391.0780 412.6351 427.1903 496.1347 503.4404 572.8298 610.3614 692.4566 758.4202 774.0005 811.6490 827.7985 839.9149 889.7625 960.7418 973.2255 981.2698 986.2305 1021.9091 1035.0848 1036.0232 1062.1205 1082.1148 1089.8748 1094.7608 1138.7076 1164.3518 1166.5793 1177.0609 1220.3765 1246.9260 1269.0089 1290.5373 1312.4714 1328.8131 1380.4286 1393.6512 1421.2191 1443.2827 1444.2151 1461.1376 1468.4109 1469.7702 1476.2610 1479.0328 1485.7805 1487.3830 1591.0322 1612.2933 2854.2837 2863.9526 2892.8880 2965.1651 3020.6943 3026.1578 3028.8639 3055.1127 3079.6776 3084.4877 3126.9490 3135.6647 3154.6007 3163.0378 3172.0993 3.1585 3.5349 3.4459 3.2835 2.0962 1.6184 1.1395 4.8959 4.0314 1.5731 2.6883 2.7284 2.9327 2.3119 3.8483 2.8594 6.6103 6.4292 2.0299 1.6595 5.9199 1.2448 1.3896 2.7509 1.4581 1.3587 7.0008 1.2985 6.6424 2.0394 2.2005 1.5611 1.5990 1.5142 1.4185 2.2267 1.4336 1.3866 1.0882 1.1716 3.4115 1.7804 2.5190 1.2322 1.3373 1.3659 2.2996 2.4731 1.1414 1.9330 1.3033 1.0548 1.0875 1.2455 1.0539 1.4399 1.0835 1.1959 6.4500 6.2611 1.0567 1.0577 1.0689 1.0565 1.0730 1.0810 1.0913 1.0973 1.1008 1.1006 1.0847 1.0890 1.0925 1.0953 1.1006 0.0024 0.0028 0.0110 0.0196 0.0208 0.0392 0.0318 0.1542 0.1380 0.0596 0.1879 0.2459 0.2942 0.2486 0.5581 0.4270 1.2780 1.4112 0.5735 0.5624 2.0895 0.4832 0.5610 1.1434 0.6801 0.7389 3.9068 0.7367 3.8066 1.2548 1.3891 0.9872 1.0628 1.0447 0.9927 1.5724 1.0952 1.1076 0.8725 0.9563 2.9935 1.6310 2.3901 1.2091 1.3572 1.4210 2.5818 2.8301 1.3583 2.3723 1.6016 1.3268 1.3815 1.5853 1.3532 1.8558 1.4092 1.5588 9.6198 9.5893 5.0721 5.1113 5.2704 5.4728 5.7685 5.8323 5.8985 6.0341 6.1511 6.1697 6.2486 6.3086 6.4055 6.4565 6.5248 0.2137 1.0856 0.6958 1.1447 3.6292 0.1952 1.0680 0.3971 0.0791 2.5875 13.8685 0.5385 0.0332 0.0348 7.1138 12.5703 7.5033 0.8232 35.3946 91.7810 22.5883 0.9236 3.3916 4.6947 8.4214 0.0980 53.3911 0.6040 25.0875 21.3909 54.4842 20.7154 4.9406 12.7318 13.6232 7.5581 2.8700 14.8280 5.6672 36.1157 223.0556 5.7527 15.6290 3.1180 0.4436 4.1408 5.2046 8.1678 3.5553 0.3399 6.4965 9.5791 11.6064 66.0476 15.1366 78.8257 3.6452 12.3247 24.4226 84.2609 70.3061 166.4523 107.0336 35.5546 39.6792 45.9466 18.2503 40.7137 34.1707 53.1592 2.7928 12.7996 32.7812 23.3037 6.0474 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.07 -0.01 0.03 0.06 0.01 -0.02 -0.09 0.00 -0.04 -0.14 0.02 0.14 -0.01 -0.06 -0.13 0.17 0.00 -0.01 -0.03 0.00 -0.03 -0.15 0.01 0.04 0.12 0.01 -0.02 -0.10 0.01 0.05 0.17 0.01 0.02 0.06 -0.06 -0.07 -0.12 0.09 0.02 -0.12 -0.01 -0.10 -0.16 0.01 0.01 -0.19 0.06 0.26 -0.09 0.03 0.05 -0.11 0.01 0.19 0.10 -0.10 -0.06 0.29 -0.04 -0.24 0.08 -0.09 -0.23 0.24 0.00 -0.07 -0.27 0.01 0.06 0.21 0.01 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