Gaussian 09 GINC-KIMIK2076 CBGUSER 000221808 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:6,5,4,13,11,12,9,10,3,8,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s2;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12637.inp" -scrdir="/scratch/" chk=000221808.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221808 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 3 7 17 4 5 14 6 15 16 18 19 20 21 22 23 8 9 10 11 24 12 25 13 26 13 27 28 1.2204 1.4902 1.3942 1.0132 1.5446 1.5336 1.1272 1.5248 1.1065 1.1084 1.0977 1.0945 1.096 1.0976 1.0968 1.0953 1.5013 1.4009 1.4003 1.3978 1.0913 1.3979 1.0895 1.3989 1.089 1.3991 1.0888 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 7 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 18 18 19 4 4 4 21 21 22 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 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 13 13 13 7 17 17 4 5 14 5 14 14 6 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 2 8 8 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 121.5192 117.0277 121.3286 110.251 109.0641 107.708 110.902 109.4731 109.379 112.0749 110.5285 108.8301 110.05 109.6104 105.5274 111.0567 112.5861 110.9681 107.43 107.0303 107.5133 111.6462 111.6421 111.3345 106.8091 107.5521 107.6129 121.6027 123.7184 114.6781 118.613 120.9361 120.4253 119.6622 119.868 120.466 119.6425 120.2834 120.0691 120.0552 119.8787 120.0649 120.0798 119.9092 120.0105 120.1292 119.9372 119.9329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 17 17 17 3 3 17 17 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 1 1 2 2 7 7 10 10 7 7 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 7 7 7 7 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 5 14 4 5 14 1 8 1 8 6 15 16 6 15 16 6 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 117.4143 -120.5909 -1.979 -58.5793 63.4155 -177.9726 0.8035 -178.8877 176.6252 -3.0661 -69.2985 53.8564 169.3055 169.7995 -67.0455 48.4036 49.0173 172.1723 -72.3786 56.1981 -64.3184 175.1209 177.7988 57.2822 -63.2785 -61.3634 178.1201 57.5594 -58.0573 61.4271 -178.2777 178.5183 -61.9972 58.2979 62.8889 -177.6266 -57.3314 -54.9112 123.2557 124.7726 -57.0605 179.0792 -0.2216 0.9026 -178.3982 -178.7965 0.3923 -0.6628 178.526 -0.4937 179.9071 178.8029 -0.7964 0.0141 179.7642 -179.1765 0.5736 -0.1497 -179.8298 179.4488 -0.2313 0.3911 -179.9288 -179.3587 0.3214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5473 LenP2D= 18520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.96D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00326 0.00364 0.00445 0.00491 0.01030 0.01650 0.01731 0.02088 0.02099 0.02101 0.02106 0.02108 0.02110 0.02113 0.02135 0.03679 0.03836 0.04645 0.04717 0.04812 0.05483 0.05537 0.05574 0.05587 0.06104 0.08480 0.12313 0.14416 0.15489 0.15992 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16082 0.16109 0.17120 0.18072 0.21843 0.22000 0.22020 0.22110 0.22738 0.23825 0.23835 0.26295 0.28373 0.29530 0.30019 0.31276 0.31537 0.32809 0.33056 0.33247 0.33955 0.33989 0.34067 0.34189 0.34242 0.34320 0.34666 0.34873 0.34900 0.34938 0.34996 0.41667 0.41749 0.44937 0.45466 0.45726 0.45835 0.46768 0.49051 0.82291 RFO step: Lambda=-8.42233983D-07. 1 2 3 0.00228578 0.00000326 0.00000000 0.00000209 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.40716 2.79498 2.62029 1.93084 2.93391 2.92081 2.08924 2.91477 2.09953 2.09374 2.08581 2.09292 2.08852 2.08841 2.08781 2.08841 2.85524 2.67994 2.68349 2.66499 2.06891 2.66916 2.07321 2.67432 2.07024 2.67243 2.07044 2.07060 2.14938 2.05076 2.08111 1.93773 1.92523 1.83174 1.95280 1.90106 1.91114 1.98114 1.90442 1.88107 1.92299 1.91608 1.85334 1.93162 1.94260 1.92713 1.89093 1.89030 1.87951 1.93594 1.93874 1.94007 1.87376 1.88727 1.88561 2.13393 2.11936 2.02981 2.04745 2.15604 2.07945 2.10301 2.05846 2.12168 2.10055 2.10791 2.07393 2.09635 2.09245 2.09438 2.09665 2.09192 2.09457 2.09013 2.09761 2.09540 2.02917 -2.07907 -0.02212 -1.04501 1.12994 -3.09630 -0.03686 3.11879 3.03621 -0.09133 -1.07502 1.07685 3.08218 3.04889 -1.08243 0.92290 0.93357 3.08544 -1.19242 0.98946 -1.11438 3.08232 -3.12743 1.05191 -1.03457 -1.01795 -3.12180 1.07491 -1.05185 1.03068 3.13090 3.08967 -1.11098 0.98924 1.05451 3.13704 -1.04592 -0.35438 2.76297 2.77328 -0.39256 3.14065 0.00793 0.02220 -3.11053 -3.13414 -0.03577 -0.01721 3.08116 -0.00993 3.13515 3.12247 -0.01564 -0.00002 3.13110 -3.09923 0.03189 -0.00754 -3.13811 3.13056 -0.00001 0.01248 -3.14012 -3.11862 0.01196 -0.00032 0.00001 0.00007 -0.00001 -0.00011 0.00003 -0.00001 -0.00009 -0.00001 0.00005 0.00002 0.00007 -0.00001 0.00001 0.00007 0.00005 0.00022 0.00000 -0.00001 -0.00006 0.00003 0.00006 0.00002 0.00007 0.00001 -0.00006 0.00001 0.00001 0.00008 -0.00009 0.00000 -0.00014 0.00008 -0.00002 0.00006 0.00003 -0.00002 -0.00005 -0.00002 0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00013 0.00015 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00010 -0.00011 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00009 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00003 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00008 0.00001 0.00007 -0.00003 -0.00005 0.00007 0.00002 -0.00002 -0.00006 0.00003 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 -0.00003 -0.00011 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 -0.00009 0.00013 -0.00010 -0.00001 0.00002 0.00007 -0.00006 0.00008 -0.00014 -0.00005 0.00019 -0.00013 0.00015 -0.00001 0.00004 0.00008 0.00004 -0.00008 -0.00008 -0.00001 -0.00002 0.00005 0.00006 -0.00006 -0.00002 -0.00002 0.00006 -0.00006 0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00012 0.00028 0.00029 0.00040 0.00052 0.00023 0.00023 -0.00005 0.00185 0.00156 0.00161 0.00188 0.00159 0.00165 0.00178 0.00148 0.00154 -0.00013 -0.00011 -0.00018 -0.00022 -0.00020 -0.00026 -0.00020 -0.00018 -0.00024 -0.00038 -0.00043 -0.00038 -0.00012 -0.00017 -0.00012 -0.00012 -0.00017 -0.00012 -0.00114 -0.00039 -0.00085 -0.00010 0.00015 0.00036 -0.00057 -0.00035 -0.00030 -0.00017 0.00046 0.00059 0.00035 0.00025 0.00013 0.00002 -0.00014 0.00009 -0.00027 -0.00003 -0.00003 -0.00027 0.00008 -0.00016 -0.00008 0.00016 -0.00032 -0.00007 -0.00047 0.00016 0.00008 -0.00001 -0.00025 -0.00009 -0.00011 -0.00028 0.00009 0.00011 0.00010 0.00024 0.00004 0.00011 0.00021 0.00020 0.00096 0.00014 -0.00009 -0.00013 0.00012 0.00017 0.00011 0.00020 0.00005 -0.00011 0.00007 0.00005 0.00038 -0.00057 0.00028 -0.00088 0.00032 -0.00054 0.00028 0.00049 0.00030 0.00004 -0.00062 0.00028 -0.00041 0.00052 0.00023 -0.00011 0.00004 0.00001 0.00005 0.00014 -0.00014 -0.00015 0.00005 -0.00013 0.00031 0.00000 -0.00006 0.00012 0.00011 -0.00023 -0.00055 0.00067 -0.00017 0.00010 -0.00006 -0.00003 0.00012 0.00074 -0.00089 0.00001 -0.00011 0.00010 -0.00003 -0.00005 0.00007 -0.00005 0.00013 -0.00008 -0.00215 -0.00219 -0.00197 -0.00381 -0.00385 -0.00364 -0.00091 -0.00083 0.00075 0.00082 0.00195 0.00098 0.00107 0.00198 0.00101 0.00111 0.00109 0.00012 0.00022 -0.00177 -0.00179 -0.00165 -0.00247 -0.00250 -0.00236 -0.00147 -0.00150 -0.00136 -0.00078 -0.00046 -0.00060 0.00031 0.00064 0.00050 -0.00003 0.00030 0.00016 0.00249 0.00002 0.00241 -0.00005 -0.00074 -0.00111 0.00160 0.00123 0.00118 0.00057 -0.00133 -0.00194 -0.00102 -0.00066 -0.00064 -0.00028 0.00048 -0.00060 0.00104 -0.00004 0.00015 0.00087 -0.00021 0.00051 0.00012 -0.00060 0.00120 0.00048 -0.00055 0.00018 0.00015 -0.00004 -0.00030 -0.00002 -0.00009 -0.00030 0.00003 0.00014 0.00008 0.00020 0.00002 0.00007 0.00020 0.00017 0.00086 0.00012 -0.00012 -0.00012 0.00010 0.00016 0.00008 0.00016 0.00003 -0.00011 0.00005 0.00004 0.00033 -0.00066 0.00041 -0.00098 0.00031 -0.00052 0.00035 0.00042 0.00038 -0.00010 -0.00067 0.00047 -0.00054 0.00067 0.00021 -0.00007 0.00012 0.00005 -0.00002 0.00007 -0.00015 -0.00017 0.00010 -0.00008 0.00026 -0.00001 -0.00008 0.00018 0.00005 -0.00022 -0.00061 0.00071 -0.00014 0.00009 -0.00007 -0.00002 0.00010 0.00074 -0.00086 0.00000 -0.00009 0.00009 -0.00001 -0.00005 0.00006 -0.00005 0.00012 -0.00007 -0.00214 -0.00217 -0.00185 -0.00353 -0.00355 -0.00324 -0.00039 -0.00060 0.00098 0.00077 0.00380 0.00253 0.00269 0.00387 0.00260 0.00275 0.00287 0.00160 0.00176 -0.00190 -0.00191 -0.00183 -0.00269 -0.00270 -0.00262 -0.00167 -0.00167 -0.00160 -0.00116 -0.00089 -0.00098 0.00019 0.00046 0.00038 -0.00015 0.00012 0.00004 0.00135 -0.00036 0.00156 -0.00015 -0.00059 -0.00074 0.00103 0.00088 0.00089 0.00040 -0.00086 -0.00135 -0.00067 -0.00041 -0.00051 -0.00026 0.00034 -0.00051 0.00077 -0.00007 0.00013 0.00060 -0.00013 0.00035 0.00004 -0.00043 0.00088 0.00041 2.40662 2.79515 2.62044 1.93080 2.93361 2.92078 2.08914 2.91447 2.09956 2.09387 2.08590 2.09312 2.08854 2.08849 2.08801 2.08858 2.85610 2.68006 2.68337 2.66487 2.06902 2.66932 2.07329 2.67448 2.07027 2.67233 2.07049 2.07064 2.14971 2.05010 2.08152 1.93675 1.92554 1.83122 1.95315 1.90148 1.91152 1.98104 1.90375 1.88154 1.92245 1.91675 1.85355 1.93156 1.94273 1.92718 1.89090 1.89036 1.87937 1.93577 1.93884 1.93999 1.87402 1.88725 1.88553 2.13410 2.11941 2.02959 2.04685 2.15675 2.07931 2.10310 2.05839 2.12166 2.10065 2.10865 2.07308 2.09635 2.09236 2.09447 2.09664 2.09186 2.09463 2.09008 2.09773 2.09532 2.02703 -2.08123 -0.02398 -1.04854 1.12639 -3.09954 -0.03725 3.11819 3.03719 -0.09056 -1.07122 1.07938 3.08487 3.05276 -1.07983 0.92565 0.93644 3.08704 -1.19066 0.98756 -1.11629 3.08049 -3.13012 1.04921 -1.03719 -1.01962 -3.12347 1.07331 -1.05302 1.02979 3.12992 3.08986 -1.11052 0.98961 1.05436 3.13717 -1.04589 -0.35304 2.76260 2.77484 -0.39271 3.14006 0.00719 0.02323 -3.10965 -3.13326 -0.03537 -0.01807 3.07981 -0.01060 3.13474 3.12196 -0.01589 0.00032 3.13059 -3.09845 0.03182 -0.00742 -3.13751 3.13043 0.00034 0.01252 -3.14055 -3.11774 0.01238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000052 0.009823 0.002286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363432e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 7 3 7 17 4 5 14 6 15 16 18 19 20 21 22 23 8 9 10 11 24 12 25 13 26 13 27 28 1.2738 1.479 1.3866 1.0218 1.5526 1.5456 1.1056 1.5424 1.111 1.108 1.1038 1.1075 1.1052 1.1051 1.1048 1.1051 1.5109 1.4182 1.42 1.4103 1.0948 1.4125 1.0971 1.4152 1.0955 1.4142 1.0956 1.0957 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 7 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 18 18 19 4 4 4 21 21 22 1 1 2 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 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 13 13 13 7 17 17 4 5 14 5 14 14 6 15 16 15 16 16 18 19 20 19 20 20 21 22 23 22 23 23 2 8 8 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 123.1502 117.5001 119.2389 111.0238 110.3077 104.9509 111.8873 108.9225 109.5 113.5111 109.1154 107.7775 110.1794 109.7835 106.1883 110.6738 111.303 110.4166 108.3423 108.306 107.6882 110.9212 111.0818 111.1578 107.3585 108.1324 108.0374 122.265 121.4303 116.2997 117.3104 123.5317 119.1436 120.4935 117.9412 121.5632 120.3529 120.7742 118.8276 120.112 119.8885 119.9992 120.1293 119.858 120.01 119.7555 120.1841 120.0573 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 17 17 17 3 3 17 17 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 1 1 2 2 7 7 10 10 7 7 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 7 7 7 7 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 5 14 4 5 14 1 8 1 8 6 15 16 6 15 16 6 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 116.2628 -119.1217 -1.2676 -59.8748 64.7407 -177.4052 -2.1118 178.6936 173.9618 -5.2328 -61.5941 61.6989 176.5958 174.6884 -62.0186 52.8782 53.4894 176.7824 -68.3207 56.6921 -63.8495 176.6042 -179.1887 60.2698 -59.2766 -58.3242 -178.8658 61.5879 -60.2668 59.0535 179.3873 177.0251 -63.6545 56.6792 60.4191 179.7394 -59.9268 -20.3047 158.3064 158.8971 -22.4918 179.9462 0.4543 1.2718 -178.2202 -179.5733 -2.0495 -0.9862 176.5376 -0.569 179.6308 178.9042 -0.896 -0.001 179.3988 -177.5726 1.8273 -0.4321 -179.8004 179.3678 -0.0005 0.7153 -179.9156 -178.6836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:6,5,4,13,11,12,9,10,3,8,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s2;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283958 0.000000 2.822257 1.490151 0.000000 3.899952 2.489903 1.544574 0.000000 3.912849 2.462793 1.533599 2.535318 0.000000 3.819159 3.080460 2.545743 1.524764 3.890336 0.000000 1.220420 1.394193 2.517251 3.561023 3.558784 3.683086 0.000000 2.403680 2.438374 3.844526 4.734109 4.733326 4.767305 1.501340 0.000000 3.037827 3.532824 4.847658 5.489708 5.942938 5.145560 2.496201 1.400910 0.000000 3.494697 3.041630 4.475920 5.469681 4.974353 5.795926 2.525191 1.400343 2.431138 0.000000 4.375797 4.719494 6.118619 6.729945 7.108795 6.405071 3.784067 2.419631 1.397815 2.801895 0.000000 4.702563 4.366010 5.830234 6.715475 6.324489 6.938736 3.802999 2.418980 2.801214 1.397907 2.424670 0.000000 5.057926 5.055139 6.532305 7.263137 7.270959 7.199718 4.292711 2.791733 2.422672 2.423236 1.398868 1.399081 0.000000 2.343237 2.124380 1.127214 2.194798 2.183976 2.715375 2.564737 4.053300 4.937743 4.863647 6.290205 6.232531 6.840039 0.000000 4.556528 2.704446 2.192894 1.106525 2.849127 2.169372 3.943463 4.858603 5.629876 5.411663 6.734022 6.555686 7.139186 3.116705 0.000000 4.681960 3.432878 2.172412 1.108391 2.675330 2.165147 4.499315 5.759704 6.551578 6.453547 7.815124 7.735047 8.337213 2.597048 1.763398 0.000000 3.190934 1.013227 2.149280 2.779769 2.784697 3.483579 2.106986 2.596858 3.688420 2.869179 4.676288 4.065245 4.828941 3.027330 2.570298 3.746573 0.000000 3.780205 2.694157 2.183208 3.497275 1.097653 4.714198 3.492139 4.574008 5.876319 4.645766 6.985144 5.989964 7.032996 2.536767 3.833302 3.715181 3.081056 0.000000 4.658085 2.779966 2.199820 2.793231 1.094501 4.260966 4.054841 4.997821 6.230389 5.037525 7.278551 6.292127 7.304463 3.117610 2.667344 2.964714 2.693691 1.767060 0.000000 4.593400 3.423972 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-1.8255 1.5198 8.6087 -10.3172 1.7085 -0.6783 -1.8255 1.5198 46.2748 8.0259 0.3024 4.9680 -5.8020 -0.6515 24.5608 2.3518 7.0593 -1.7995 -3040.1957 -368.5665 -687.0783 -55.6931 -23.3161 43.5414 -19.4508 -16.9203 -31.4993 -616.8902 -629.7724 -180.5015 -11.3632 -9.3583 3.2620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:6,5,4,13,11,12,9,10,3,8,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s2;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330463 0.000000 2.880225 1.479038 0.000000 3.934405 2.499123 1.552560 0.000000 3.986126 2.482599 1.545625 2.566810 0.000000 3.843964 3.054587 2.588469 1.542431 3.953093 0.000000 1.273817 1.386597 2.520543 3.569980 3.574954 3.668741 0.000000 2.431619 2.462122 3.863831 4.779225 4.757441 4.762880 1.510928 0.000000 2.861049 3.709664 4.998011 5.830295 6.017590 5.513022 2.502065 1.418165 0.000000 3.705779 2.948525 4.410506 5.274337 4.997166 5.490306 2.582608 1.420044 2.447287 0.000000 4.262542 4.893661 6.271248 7.056096 7.206439 6.722305 3.812333 2.455553 1.410252 2.825589 0.000000 4.870792 4.347282 5.816070 6.607596 6.380449 6.707768 3.866992 2.457374 2.824590 1.412460 2.447291 0.000000 5.097608 5.153036 6.618370 7.393562 7.365103 7.247188 4.349338 2.839903 2.448285 2.449546 1.415189 1.414191 0.000000 2.354065 2.062422 1.105576 2.178533 2.179926 2.777909 2.524334 4.023302 4.939400 4.853766 6.304918 6.239834 6.861510 0.000000 4.648182 2.760725 2.185074 1.111024 2.821185 2.189925 4.008869 4.978723 6.136085 5.187271 7.232314 6.450717 7.370188 3.092456 0.000000 4.655098 3.433747 2.165277 1.107958 2.725783 2.182546 4.475634 5.781438 6.816881 6.298236 8.085071 7.656122 8.455450 2.539949 1.774351 0.000000 3.232315 1.021756 2.151080 2.809338 2.826282 3.435301 2.085829 2.598658 3.950647 2.591807 4.928919 3.927492 4.922466 2.982696 2.651923 3.799707 0.000000 3.847360 2.722689 2.193595 3.526709 1.103766 4.771211 3.509046 4.592749 5.815818 4.814307 6.965546 6.154318 7.114323 2.516411 3.829002 3.745759 3.137401 0.000000 4.726690 2.790194 2.204401 2.837303 1.107528 4.302618 4.055933 5.005688 6.364976 4.949924 7.431247 6.263577 7.391730 3.109628 2.639598 3.075887 2.721534 1.792850 0.000000 4.672473 3.441043 2.191397 2.814846 1.105198 4.226641 4.473236 5.761054 6.959746 6.085329 8.202112 7.475925 8.430525 2.534304 3.185178 2.514931 3.847733 1.790550 1.786589 0.000000 3.563132 3.450012 2.858312 2.194949 4.256287 1.105141 3.765843 4.989801 5.564277 5.937712 6.855929 7.165946 7.565686 2.598336 3.112403 2.536855 4.075367 4.951241 4.841486 4.406942 0.000000 3.497441 2.740176 2.851245 2.196740 4.307954 1.104822 3.140920 3.976972 4.646114 4.698265 5.770451 5.816866 6.280449 3.111431 2.567646 3.107671 3.001985 4.996667 4.573191 4.819092 1.780597 0.000000 4.926453 4.051597 3.546906 2.197940 4.759527 1.105139 4.723409 5.712704 6.422521 6.349588 7.556333 7.499029 8.038494 3.803138 2.524393 2.537250 4.273869 5.677130 4.974369 4.909350 1.789654 1.788319 0.000000 2.506973 3.981992 5.055462 5.855143 6.194617 5.372812 2.651108 2.159827 1.094822 3.427889 2.191758 3.918948 3.450571 4.771053 6.337585 6.762824 4.447924 6.011455 6.702179 7.028168 5.213447 4.586510 6.292287 0.000000 4.053720 2.689592 4.031926 4.895235 4.351712 5.391618 2.834052 2.194168 3.448660 1.097093 3.921810 2.166337 3.434870 4.667522 4.661472 5.865157 2.087246 4.202814 4.124400 5.455474 5.954860 4.738054 6.219155 4.340120 0.000000 4.916043 5.843968 7.163806 7.912252 8.164791 7.438219 4.676388 3.446258 2.174564 3.921102 1.095521 3.440657 2.180197 7.092865 8.152188 8.923356 5.950263 7.912862 8.450981 9.125483 7.473663 6.477499 8.241176 2.529338 5.017215 0.000000 5.832908 5.018950 6.446141 7.194187 6.834756 7.418822 4.755117 3.448391 3.920107 2.176310 3.440919 1.095628 2.179503 6.989569 6.892748 8.226071 4.434810 6.608306 6.558064 7.939394 7.976601 6.555486 8.152671 5.014328 2.487123 4.347163 0.000000 6.168049 6.226559 7.697589 8.440906 8.411445 8.266679 5.444900 3.935616 3.441569 3.442149 2.182341 2.180082 1.095713 7.956871 8.367638 9.512548 5.939877 8.143549 8.388073 9.486915 8.603739 7.270811 9.014349 4.360623 4.336262 2.513840 2.511002 0.000000 1.5942002 0.3872664 0.3652303 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5468 LenP2D= 18447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.102779184884 -557.094479961904 0.008299222980 -557.288633530760 -0.194153568857 -557.277184762535 0.011448768225 -557.394632984540 -0.117448222004 -557.413373334823 -0.018740350283 -557.414022061023 -0.000648726199 -557.414138865423 -0.000116804400 -557.414153385489 -0.000014520067 -557.414154952365 -0.000001566876 -557.414184534649 -0.000029582284 -557.414184746823 -0.000000212174 -557.414184695755 0.000000051068 -557.414184788447 -0.000000092692 -557.414184794763 -0.000000006316 -557.414184795051 -0.000000000288 -557.414184795124 -0.000000000073 -557.414184795129 -0.000000000005 -557.414184795 18 5.550506201257e+02 -2.821173346793e+03 9.467652549737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.20010854e-02 -1.29152838e+00 6.67960321e-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 28 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012928637 0.058862123 -0.037306209 -0.009181860 0.011024665 -0.006349182 0.001047692 0.001422195 0.003000999 -0.004264722 0.002731114 -0.000547203 -0.000596021 0.008016660 0.003189936 0.000485180 -0.001730579 -0.006033656 0.006722386 -0.052859254 0.033495477 -0.011699252 0.002428105 -0.001640649 -0.000361328 0.002582133 -0.008988037 -0.003704674 -0.001792583 0.007164720 0.004150289 -0.000693712 -0.009163592 0.004693542 -0.001690062 0.009160108 0.010729364 -0.003832305 0.001737379 0.005482327 -0.012497940 0.005798425 0.001851917 -0.001063340 0.002513028 0.000258753 0.001485579 0.000471903 0.004662175 -0.006166931 0.002546801 0.003235765 0.003367654 0.001595005 0.000831413 -0.008185543 0.002314964 -0.006426590 0.000982585 -0.000970622 -0.001699390 0.004816922 -0.001163262 0.005609474 -0.001208004 0.000144429 -0.003215938 -0.004990350 -0.003518051 -0.001758560 0.000907302 -0.001860534 -0.002753337 0.000866765 0.003432493 0.002487315 -0.000874526 -0.003636357 0.002142057 -0.000569666 0.004228339 0.004200661 -0.001339009 0.000383346 0.058862123 0.011268552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -557.424052702063 -557.424223539133 -0.000170837070 -557.424205534851 0.000018004282 -557.424224737283 -0.000019202432 -557.424293356624 -0.000068619341 -557.424293353928 0.000000002696 -557.424293480301 -0.000000126372 -557.424293516950 -0.000000036649 -557.424293527230 -0.000000010280 -557.424293527758 -0.000000000529 -557.424293527799 -0.000000000040 -557.424293527802 -0.000000000004 -557.424293528 12 5.545070934114e+02 -2.808268749945e+03 9.406373739832e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724161 -14.021497 -9.996475 -9.936591 -9.923219 -9.920004 -9.916427 -9.915978 -9.912941 -9.909460 -9.898020 -9.889914 -9.879351 -0.936924 -0.840734 -0.784027 -0.719507 -0.688078 -0.682419 -0.656988 -0.589200 -0.564503 -0.552771 -0.533146 -0.527783 -0.483296 -0.435384 -0.430330 -0.409051 -0.400864 -0.395576 -0.380664 -0.377087 -0.371835 -0.353687 -0.348410 -0.342059 -0.321594 -0.319827 -0.316178 -0.305868 -0.298558 -0.296034 -0.287795 -0.235412 -0.231432 -0.210427 -0.197095 -0.069594 -0.045578 0.012976 0.055313 0.087094 0.094978 0.099423 0.105675 0.121772 0.123456 0.128183 0.132619 0.137117 0.149660 0.155963 0.163677 0.164844 0.173564 0.179845 0.188709 0.196287 0.202176 0.205979 0.214024 0.220885 0.222965 0.242090 0.258056 0.261505 0.269993 0.273763 0.278233 0.283459 0.298985 0.312284 0.325700 0.331775 0.333964 0.343400 0.352617 0.363153 0.366083 0.375282 0.383882 0.384810 0.395358 0.403743 0.412605 0.420702 0.426720 0.434529 0.445932 0.457944 0.465703 0.483339 0.494471 0.517978 0.541306 0.547071 0.586679 0.602251 0.614451 0.621394 0.649631 0.657527 0.693828 0.712134 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 1.13251 0.85920 0.97083 0.86409 1.29955 1.03783 1.04005 0.44858 0.30076 0.33222 1.15918 0.83112 0.82283 0.72717 0.96351 1.04539 1.09702 0.13330 0.26136 0.36213 1.17437 0.81417 0.73317 0.54426 0.74796 0.92443 0.91272 0.00052 0.11776 0.05282 1.17432 0.81425 0.72618 0.61238 0.89728 0.87915 0.87294 0.16606 0.13346 0.07741 1.17426 0.81431 0.72584 0.69411 0.91846 0.91671 0.87002 0.22345 0.21432 0.14407 1.17424 0.81437 0.72448 0.68652 0.92028 0.91957 0.86602 0.21734 0.22060 0.13779 1.17453 0.81403 0.78997 0.23968 0.89812 0.80659 0.78609 0.08851 0.10371 0.13107 1.17437 0.81391 0.75453 0.46782 0.89530 0.81174 0.89224 -0.05296 0.12636 -0.15006 1.17441 0.81402 0.75556 0.56309 0.90917 0.79274 0.90242 0.04510 0.20330 0.19535 1.17439 0.81404 0.75090 0.55517 0.91954 0.79631 0.89488 0.11704 0.20631 0.12976 1.17442 0.81415 0.75610 0.52500 0.92003 0.79365 0.89100 0.06113 0.17758 0.10928 1.17442 0.81414 0.75553 0.52016 0.90552 0.79988 0.89899 -0.00060 0.22373 0.14484 1.17444 0.81416 0.75831 0.52393 0.93040 0.79052 0.87585 0.14785 0.18510 0.02773 0.50945 0.24357 0.51324 0.30448 0.51293 0.28635 0.49785 0.21247 0.50945 0.25416 0.51011 0.29460 0.50965 0.27301 0.50960 0.26757 0.51020 0.26819 0.51105 0.27657 0.50977 0.21446 0.51737 0.26788 0.51550 0.25294 0.51584 0.25606 0.51553 0.25292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.285618 -0.402996 -0.022184 -0.353424 -0.695533 -0.681224 0.167701 0.266763 -0.355162 -0.358329 -0.222344 -0.236607 -0.228289 0.246977 0.182276 0.200717 0.289681 0.236392 0.195288 0.217349 0.222831 0.221618 0.212377 0.275771 0.214755 0.231566 0.228102 0.231547 0.00000 -2.14090037e-02 -1.17416068e+00 9.20138732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0544 -2.9844 2.3388 3.7920 -65.1112 -83.7209 -76.6001 -0.0092 -3.1394 -0.9301 10.0329 -8.5768 -1.4560 -0.0092 -3.1394 -0.9301 52.0199 14.0955 10.0374 7.9802 0.1350 -2.4930 20.4455 0.8026 12.1924 -10.7988 -3076.4658 -435.8171 -641.2255 -46.8686 -10.0762 30.8910 13.9718 9.1356 -13.4859 -636.0773 -645.3629 -174.4505 -25.7598 6.9634 8.2784 0 -557.4242935 6.258E-9 9.318E-5 7.4591995,-6.3766697,-1.0825298,-0.0068657,-2.3340973,-0.691522 C01 [X(C11H15N1O1)] -0.021409 -1.1741607 0.9201387 @ 0.000126607 -0.000230293 0.000188757 0.000010773 -0.000072605 -0.000163057 -0.000179275 -0.000020088 0.000126565 0.000012438 0.000093443 -0.000140400 -0.000008044 0.000041694 -0.000019736 0.000073532 0.000022047 0.000103968 -0.000259473 0.000368314 -0.000330330 0.000166466 -0.000178039 0.000120316 0.000040880 -0.000002562 0.000028113 -0.000079417 0.000085527 -0.000141675 -0.000080618 0.000054391 -0.000037766 0.000082627 -0.000054730 -0.000018123 -0.000016345 -0.000030154 0.000086118 0.000062625 -0.000011839 -0.000000935 0.000065788 0.000010893 -0.000008605 -0.000054122 0.000005146 0.000019704 -0.000043367 0.000017463 0.000029072 0.000024175 -0.000001770 0.000009380 -0.000025176 -0.000047456 0.000047457 0.000005168 -0.000008442 0.000001751 -0.000027238 0.000025163 0.000018946 0.000063579 -0.000029331 0.000000076 -0.000026823 -0.000042095 -0.000011359 -0.000000405 0.000034436 -0.000016113 0.000065515 -0.000030174 0.000081219 -0.000004921 -0.000003576 -0.000015894 -0.000002470 0.000010368 0.000027192 0.000007523 -0.000005733 0.000015359 162.12379999999996 AuxInfo=1/0/N:6,5,4,13,11,12,9,10,3,8,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s2;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000221808 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:6,5,4,13,11,12,9,10,3,8,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s2;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28093.inp" -scrdir="/scratch/" chk=000221808-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 000221808 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000357 0.000102 0.080369 0.032479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.933514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.6999629779 160 372 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:6,5,4,13,11,12,9,10,3,8,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s2;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330463 0.000000 2.880225 1.479038 0.000000 3.934405 2.499122 1.552560 0.000000 3.986127 2.482600 1.545625 2.566809 0.000000 3.843964 3.054586 2.588468 1.542432 3.953093 0.000000 1.273817 1.386597 2.520543 3.569980 3.574954 3.668741 0.000000 2.431618 2.462122 3.863831 4.779224 4.757441 4.762880 1.510928 0.000000 2.861049 3.709665 4.998011 5.830295 6.017591 5.513022 2.502065 1.418165 0.000000 3.705779 2.948526 4.410506 5.274337 4.997167 5.490307 2.582608 1.420045 2.447287 0.000000 4.262542 4.893662 6.271248 7.056096 7.206440 6.722305 3.812333 2.455553 1.410253 2.825589 0.000000 4.870793 4.347283 5.816070 6.607596 6.380449 6.707768 3.866992 2.457375 2.824591 1.412460 2.447291 0.000000 5.097608 5.153036 6.618370 7.393562 7.365104 7.247188 4.349338 2.839904 2.448285 2.449546 1.415188 1.414191 0.000000 2.354065 2.062422 1.105577 2.178534 2.179927 2.777909 2.524334 4.023302 4.939401 4.853767 6.304919 6.239835 6.861511 0.000000 4.648183 2.760724 2.185075 1.111025 2.821185 2.189926 4.008869 4.978723 6.136085 5.187271 7.232314 6.450717 7.370188 3.092456 0.000000 4.655098 3.433747 2.165278 1.107958 2.725783 2.182546 4.475634 5.781438 6.816881 6.298236 8.085072 7.656122 8.455450 2.539949 1.774352 0.000000 3.232315 1.021756 2.151080 2.809337 2.826282 3.435300 2.085829 2.598658 3.950647 2.591808 4.928919 3.927493 4.922466 2.982696 2.651922 3.799707 0.000000 3.847361 2.722690 2.193595 3.526709 1.103766 4.771211 3.509046 4.592749 5.815819 4.814308 6.965547 6.154318 7.114324 2.516412 3.829003 3.745759 3.137402 0.000000 4.726691 2.790194 2.204401 2.837303 1.107528 4.302617 4.055933 5.005688 6.364977 4.949924 7.431247 6.263577 7.391730 3.109628 2.639598 3.075887 2.721534 1.792849 0.000000 4.672473 3.441043 2.191398 2.814846 1.105198 4.226640 4.473235 5.761054 6.959746 6.085329 8.202112 7.475925 8.430525 2.534304 3.185178 2.514932 3.847733 1.790550 1.786588 0.000000 3.563132 3.450012 2.858313 2.194950 4.256287 1.105141 3.765843 4.989801 5.564277 5.937713 6.855930 7.165947 7.565686 2.598336 3.112404 2.536855 4.075367 4.951242 4.841487 4.406942 0.000000 3.497440 2.740175 2.851244 2.196740 4.307954 1.104822 3.140919 3.976971 4.646113 4.698265 5.770450 5.816866 6.280449 3.111431 2.567647 3.107671 3.001984 4.996667 4.573191 4.819092 1.780597 0.000000 4.926453 4.051596 3.546906 2.197940 4.759527 1.105140 4.723410 5.712704 6.422521 6.349588 7.556333 7.499030 8.038494 3.803138 2.524394 2.537250 4.273869 5.677130 4.974369 4.909350 1.789654 1.788320 0.000000 2.506972 3.981992 5.055462 5.855143 6.194617 5.372811 2.651108 2.159827 1.094822 3.427889 2.191759 3.918949 3.450571 4.771053 6.337584 6.762824 4.447924 6.011456 6.702179 7.028167 5.213447 4.586509 6.292287 0.000000 4.053721 2.689593 4.031926 4.895235 4.351712 5.391619 2.834052 2.194169 3.448661 1.097093 3.921810 2.166337 3.434871 4.667523 4.661472 5.865157 2.087246 4.202815 4.124400 5.455474 5.954861 4.738054 6.219156 4.340120 0.000000 4.916042 5.843968 7.163805 7.912252 8.164792 7.438218 4.676388 3.446258 2.174564 3.921102 1.095521 3.440657 2.180197 7.092865 8.152188 8.923356 5.950263 7.912863 8.450981 9.125483 7.473663 6.477499 8.241176 2.529338 5.017215 0.000000 5.832907 5.018950 6.446140 7.194187 6.834756 7.418821 4.755116 3.448391 3.920107 2.176309 3.440918 1.095627 2.179503 6.989569 6.892747 8.226071 4.434810 6.608306 6.558064 7.939393 7.976601 6.555486 8.152671 5.014328 2.487122 4.347163 0.000000 6.168048 6.226559 7.697588 8.440905 8.411445 8.266678 5.444900 3.935615 3.441568 3.442149 2.182339 2.180082 1.095712 7.956871 8.367638 9.512547 5.939877 8.143549 8.388073 9.486914 8.603739 7.270810 9.014349 4.360623 4.336262 2.513840 2.511002 0.000000 C11H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:6,5,4,13,11,12,9,10,3,8,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:28O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s2;s7;s8;s8;s9;s10;s11s12;s3;s4;s4;s2;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5942001 0.3872663 0.3652302 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= 5886 NPrTT= 29721 LenC2= 5468 LenP2D= 18447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.02D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.121931713922 -557.059232952384 0.062698761538 -557.272449805324 -0.213216852940 -557.311797512343 -0.039347707018 -557.417147124605 -0.105349612262 -557.423178650030 -0.006031525426 -557.424045887328 -0.000867237297 -557.424194532714 -0.000148645386 -557.424204964096 -0.000010431382 -557.424205894274 -0.000000930178 -557.424256755504 -0.000050861231 -557.424256906073 -0.000000150568 -557.424256878029 0.000000028044 -557.424256926635 -0.000000048606 -557.424256933355 -0.000000006720 -557.424256933512 -0.000000000157 -557.424256933544 -0.000000000032 -557.424256933548 -0.000000000004 -557.424256934 18 5.545072451201e+02 -2.808268893451e+03 9.406374284195e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048439. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.18D-15 1.15D-09 XBig12= 2.72D+02 1.06D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 6.02D+01 1.99D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 2.66D-01 8.16D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 5.56D-05 8.56D-04. 43 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 9.30D-09 1.39D-05. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 1.57D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 5.13D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 384 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.845 -6.275 120.246 8.500 15.765 88.776 278.605 -12.655 238.310 22.174 65.814 159.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1177.100S Fri Dec 1 13:04:28 2017 -18.72416 -14.02149 -9.99648 -9.93659 -9.92321 -9.92000 -9.91643 -9.91598 -9.91294 -9.90946 -9.89802 -9.88991 -9.87935 -0.93693 -0.84073 -0.78403 -0.71950 -0.68808 -0.68242 -0.65699 -0.58920 -0.56450 -0.55277 -0.53315 -0.52778 -0.48330 -0.43538 -0.43033 -0.40905 -0.40086 -0.39558 -0.38066 -0.37708 -0.37183 -0.35369 -0.34841 -0.34206 -0.32159 -0.31983 -0.31618 -0.30587 -0.29856 -0.29604 -0.28779 -0.23541 -0.23143 -0.21043 -0.19710 -0.06959 -0.04557 0.01298 0.05531 0.08709 0.09498 0.09942 0.10568 0.12177 0.12346 0.12819 0.13262 0.13712 0.14966 0.15597 0.16368 0.16485 0.17356 0.17984 0.18872 0.19629 0.20218 0.20598 0.21402 0.22088 0.22297 0.24209 0.25805 0.26150 0.27000 0.27376 0.27826 0.28347 0.29899 0.31228 0.32568 0.33179 0.33397 0.34339 0.35262 0.36314 0.36608 0.37529 0.38390 0.38480 0.39535 0.40378 0.41260 0.42071 0.42672 0.43452 0.44594 0.45793 0.46569 0.48333 0.49449 0.51797 0.54131 0.54708 0.58667 0.60226 0.61444 0.62138 0.64962 0.65750 0.69382 0.71213 0.73733 0.80596 0.81747 0.84395 0.87390 0.89055 0.90416 0.91640 0.93289 0.95211 0.95861 0.98191 0.98823 1.03612 1.03956 1.06962 1.08253 1.09793 1.10120 1.11886 1.13404 1.14333 1.16269 1.18374 1.20565 1.24271 1.26231 1.31022 1.36945 1.46380 1.48031 1.72225 22.28063 22.49671 22.49865 22.54790 22.58628 22.60514 22.63985 22.65142 22.66203 22.67322 22.76852 31.50814 41.57757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.285608 -0.402997 -0.022130 -0.353509 -0.695430 -0.681122 0.167639 0.266911 -0.355162 -0.358374 -0.222354 -0.236619 -0.228287 0.246951 0.182277 0.200724 0.289670 0.236384 0.195257 0.217327 0.222791 0.221590 0.212366 0.275757 0.214739 0.231564 0.228096 0.231547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.285608 -0.113327 0.224821 0.029492 -0.046462 -0.024375 0.167639 0.266911 -0.079405 -0.143634 0.009210 -0.008523 0.003260 0.00000 -1.20362875e-02 1.03217311e+00 1.07703341e+00 1.73844634e+02 -6.27505140e+00 1.20245885e+02 8.49991288e+00 1.57648664e+01 8.87762731e+01 -23.4729 -11.9455 -4.9505 0.0006 0.0006 0.0009 6.4024 39.9368 46.8250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2138 39.5953 46.7727 91.5761 106.3870 165.1051 199.3366 207.3888 210.4084 271.4384 310.0611 366.0521 402.3098 420.6603 422.7212 477.2703 503.9937 560.7116 614.6116 655.2330 684.6208 702.2147 771.0612 790.9361 804.2174 853.0055 857.4335 910.8133 934.4038 970.7141 982.6570 989.4837 999.5040 1004.5563 1025.1737 1041.0591 1081.2750 1111.2149 1117.6324 1157.9372 1169.3479 1172.6524 1189.5851 1244.1090 1273.1936 1298.3703 1315.3860 1341.8381 1342.3719 1384.1835 1386.2301 1392.9620 1431.7464 1456.5577 1465.1498 1471.8022 1473.7707 1477.1778 1483.8994 1496.3347 1570.6810 1604.2462 1610.8958 2959.6471 2974.9763 2984.7818 3018.8619 3036.2730 3071.0220 3081.1122 3084.0057 3091.7803 3116.6383 3130.7666 3143.9790 3157.5459 3169.1691 3539.7445 3.5017 3.9976 4.4111 1.6438 4.0111 3.2272 2.3287 1.4857 1.1480 3.5741 3.6420 3.5583 2.8083 3.0319 3.2341 2.3961 3.5388 1.4062 6.2993 6.5130 4.9260 1.5298 1.3408 2.2285 2.9467 1.5061 1.8456 2.0164 1.4580 1.2494 1.4061 5.3864 1.5115 1.3512 2.3596 3.2228 1.5714 2.4924 2.3642 2.2757 2.2581 1.0608 1.1343 1.4820 1.6925 1.2562 1.3321 1.5209 1.3781 9.0852 1.2168 1.2139 2.2048 1.2761 1.2187 1.0458 1.0529 1.4094 1.0618 1.8892 6.5910 6.7434 6.1278 1.0629 1.0376 1.0361 1.0929 1.0894 1.0975 1.0999 1.0999 1.0999 1.0869 1.0871 1.0921 1.0958 1.1004 1.0767 0.0004 0.0037 0.0057 0.0081 0.0267 0.0518 0.0545 0.0377 0.0299 0.1552 0.2063 0.2809 0.2678 0.3161 0.3405 0.3216 0.5296 0.2605 1.4020 1.6475 1.3603 0.4445 0.4697 0.8214 1.1229 0.6457 0.7994 0.9856 0.7500 0.6936 0.8000 3.1072 0.8897 0.8034 1.4611 2.0579 1.0825 1.8133 1.7399 1.7978 1.8192 0.8595 0.9457 1.3515 1.6165 1.2477 1.3580 1.6134 1.4631 10.2559 1.3777 1.3877 2.6629 1.5951 1.5414 1.3347 1.3474 1.8119 1.3776 2.4922 9.5802 10.2252 9.3689 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