Gaussian 09 GINC-KIMIK2031 CBGUSER 000137484 EM64L-G09RevD.01 11-Jul-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 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,9,10,12,4,6,7,5,11,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1NC3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s7;s1s2s5;s1;s12;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14739.inp" -scrdir="/scratch/" chk=000137484.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137484 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 6 7 14 5 6 8 7 11 9 10 15 16 17 18 19 20 21 22 23 13 24 25 26 27 28 1.3803 1.432 1.2429 1.3705 1.3706 1.0111 1.4169 1.3775 1.4776 1.3773 1.4362 1.4756 1.4762 1.0948 1.0947 1.095 1.0951 1.0949 1.0946 1.0948 1.0951 1.0946 1.5139 1.0954 1.0955 1.0935 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 4 4 4 15 15 16 6 6 6 18 18 19 7 7 7 21 21 22 1 1 2 1 1 1 13 13 24 12 12 12 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 14 14 6 8 8 7 11 11 4 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 13 24 25 24 25 25 26 27 28 27 28 28 117.0664 109.5737 125.2138 125.2124 107.3727 126.4798 126.1474 107.3768 127.9481 124.675 107.837 121.0526 131.1104 107.8397 120.9156 131.2447 111.763 110.5662 111.0282 107.6414 107.0747 108.6123 111.9344 110.5688 110.4082 107.677 107.8695 108.2481 110.7204 111.8282 110.4472 107.5282 108.3368 107.8427 121.7562 114.1442 124.0996 109.0124 109.3762 109.3563 109.8273 109.808 109.445 110.9661 110.5856 110.5892 108.875 108.8592 106.8518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 7 7 14 14 6 6 14 14 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 3 3 3 4 4 4 3 3 3 5 5 5 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 2 5 13 24 25 4 9 4 9 5 10 5 10 7 11 7 11 3 9 3 9 15 16 17 15 16 17 3 10 3 10 1 2 1 2 18 19 20 18 19 20 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 -0.0039 179.9808 179.994 -59.9082 59.9317 -0.0344 179.9768 -179.9561 0.0551 0.0448 -179.9506 179.9665 -0.0289 0.0163 179.9477 -179.9185 0.0129 0.0108 179.998 179.9459 -0.0669 166.1721 -73.9391 46.688 -13.7508 106.138 -133.2349 -0.0371 179.9576 -179.9713 0.0234 30.0209 -149.9948 -150.0586 29.9256 6.4076 126.4571 -113.7762 -173.5782 -53.5287 66.238 -130.2909 -10.3974 109.7085 49.715 169.6084 -70.2857 -179.9458 -59.0157 59.1416 60.2351 -178.8348 -60.6775 -60.1627 60.7674 178.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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= 5508 LenP2D= 18618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.79D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00133 0.00575 0.00663 0.00693 0.01118 0.01340 0.01641 0.01697 0.01859 0.01923 0.01987 0.03079 0.03282 0.05346 0.05478 0.05648 0.05800 0.06382 0.06963 0.07250 0.07318 0.07336 0.07457 0.07564 0.11156 0.13548 0.15486 0.15865 0.15928 0.15961 0.15986 0.16001 0.16010 0.16035 0.16050 0.16122 0.16155 0.16389 0.16484 0.21025 0.23054 0.24648 0.24824 0.24977 0.25138 0.25279 0.25871 0.27226 0.31006 0.32980 0.33890 0.34073 0.34182 0.34223 0.34243 0.34254 0.34269 0.34280 0.34311 0.34339 0.34405 0.34632 0.34876 0.35093 0.35386 0.35504 0.36605 0.38233 0.40485 0.44211 0.45341 0.45968 0.47764 0.49702 0.50410 0.53995 0.86082 RFO step: Lambda=-4.67213728D-07. 1 2 3 0.00143201 0.00000151 0.00000000 0.00000145 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.66576 2.81488 2.39102 2.66742 2.61566 1.92633 2.76151 2.64440 2.84925 2.67716 2.76127 2.84017 2.83682 2.08693 2.08715 2.08725 2.09373 2.08264 2.09402 2.08707 2.08993 2.08585 2.88455 2.08931 2.08917 2.08936 2.08580 2.08584 2.01081 1.94294 2.17237 2.16786 1.86420 2.22286 2.19612 1.88842 2.27025 2.12452 1.87275 2.10696 2.30347 1.85648 2.13423 2.29247 1.94156 1.94195 1.94249 1.89154 1.89148 1.85153 1.95891 1.92425 1.95730 1.87137 1.87707 1.87057 1.93891 1.94158 1.93709 1.89841 1.84447 1.90029 2.11724 1.96878 2.19717 1.86368 1.89680 1.89709 1.96158 1.96238 1.88065 1.91774 1.93594 1.93553 1.89101 1.89094 1.89145 -0.00008 3.14155 3.13877 -1.02452 1.01776 0.00118 3.14072 3.13714 -0.00651 -0.00110 3.13912 -3.13707 0.00314 0.00010 -3.14104 -3.14119 0.00086 -0.00075 -3.13996 3.14054 0.00133 -3.13804 -1.02709 1.03391 0.00392 2.11487 -2.10732 0.00060 -3.13944 -3.14140 0.00174 -0.00122 3.14042 3.14088 -0.00067 1.05186 3.13678 -1.06353 -2.09238 -0.00745 2.07542 -2.08193 0.03569 2.15447 1.05790 -3.10766 -0.98889 3.14043 -1.05233 1.05035 1.06211 -3.13065 -1.02796 -1.06363 1.02680 3.12948 0.00007 0.00011 -0.00018 -0.00008 -0.00003 0.00001 -0.00006 0.00012 0.00000 0.00001 0.00002 -0.00009 -0.00006 0.00000 -0.00001 -0.00002 0.00005 -0.00007 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00000 0.00001 -0.00002 -0.00002 -0.00005 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00010 0.00010 0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00005 0.00012 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00012 -0.00003 -0.00006 -0.00015 -0.00005 0.00000 -0.00003 0.00006 -0.00001 -0.00003 0.00000 -0.00014 0.00001 0.00004 -0.00013 0.00013 0.00010 0.00004 -0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00009 -0.00002 -0.00004 0.00004 0.00003 -0.00011 0.00009 -0.00004 -0.00004 -0.00002 0.00019 -0.00017 0.00002 0.00005 -0.00007 -0.00003 -0.00007 0.00010 -0.00005 0.00009 -0.00005 0.00010 -0.00009 0.00003 0.00024 -0.00036 0.00009 -0.00061 -0.00006 0.00058 -0.00026 0.00013 0.00022 0.00015 0.00002 -0.00005 -0.00014 0.00011 -0.00009 0.00005 0.00008 -0.00012 -0.00003 0.00022 0.00008 0.00001 -0.00025 -0.00001 -0.00003 0.00001 0.00015 0.00004 0.00002 -0.00018 0.00035 0.00048 0.00094 0.00106 0.00121 -0.00024 0.00063 0.00152 0.00239 0.00044 0.00071 -0.00131 -0.00105 0.00033 -0.00075 0.00062 -0.00046 -0.00006 -0.00107 -0.00035 -0.00135 0.00545 0.00575 0.00582 0.00579 0.00610 0.00617 -0.00046 -0.00076 0.00051 0.00021 0.00015 0.00029 -0.00106 -0.00092 -0.00154 -0.00231 -0.00169 -0.00042 -0.00119 -0.00057 -0.00048 -0.00054 -0.00068 -0.00013 -0.00020 -0.00034 0.00007 0.00010 -0.00003 -0.00019 -0.00016 -0.00028 0.00000 0.00003 -0.00010 0.00016 0.00027 -0.00017 -0.00008 -0.00003 0.00003 -0.00014 0.00024 -0.00002 0.00006 0.00007 -0.00012 -0.00018 -0.00001 0.00004 -0.00014 0.00012 -0.00018 -0.00005 -0.00011 0.00010 0.00003 0.00001 -0.00007 -0.00003 0.00000 0.00003 0.00000 -0.00028 -0.00004 0.00012 -0.00006 -0.00004 -0.00027 0.00031 0.00000 -0.00001 0.00001 0.00002 -0.00036 0.00035 0.00006 -0.00009 0.00002 0.00003 0.00034 -0.00014 -0.00029 -0.00005 0.00010 -0.00002 -0.00027 0.00058 -0.00045 0.00004 0.00008 0.00001 -0.00006 0.00013 -0.00010 0.00015 -0.00013 -0.00012 0.00004 0.00008 0.00013 -0.00015 -0.00021 0.00005 -0.00020 0.00035 0.00023 -0.00008 -0.00001 0.00004 0.00007 -0.00025 -0.00024 -0.00044 0.00140 0.00146 0.00168 -0.00092 -0.00012 0.00170 0.00251 0.00056 0.00038 -0.00206 -0.00224 -0.00055 -0.00039 -0.00032 -0.00016 0.00088 -0.00005 0.00065 -0.00028 -0.00417 -0.00429 -0.00403 -0.00390 -0.00402 -0.00376 0.00000 0.00020 -0.00015 0.00006 -0.00001 -0.00022 0.00017 -0.00004 0.00161 0.00085 0.00115 0.00265 0.00189 0.00219 -0.00085 -0.00101 -0.00113 -0.00108 -0.00124 -0.00136 0.00024 0.00039 0.00001 0.00032 0.00047 0.00009 -0.00004 0.00011 -0.00027 0.00028 0.00024 -0.00024 -0.00023 -0.00008 0.00003 -0.00017 0.00030 -0.00003 0.00004 0.00008 -0.00026 -0.00017 0.00003 -0.00008 0.00000 0.00022 -0.00014 -0.00012 -0.00009 0.00012 0.00001 0.00002 -0.00016 -0.00005 -0.00004 0.00006 0.00004 -0.00038 0.00005 0.00007 -0.00010 -0.00006 -0.00008 0.00014 0.00002 0.00004 -0.00005 -0.00001 -0.00043 0.00045 0.00002 0.00001 -0.00002 0.00013 0.00025 -0.00012 -0.00005 -0.00041 0.00019 -0.00063 -0.00033 0.00116 -0.00071 0.00017 0.00030 0.00016 -0.00004 0.00008 -0.00024 0.00027 -0.00022 -0.00007 0.00012 -0.00004 0.00011 0.00006 -0.00013 0.00007 -0.00045 0.00035 0.00020 -0.00008 0.00014 0.00008 0.00009 -0.00043 0.00011 0.00003 0.00234 0.00252 0.00289 -0.00116 0.00051 0.00323 0.00490 0.00100 0.00109 -0.00337 -0.00328 -0.00023 -0.00115 0.00030 -0.00062 0.00082 -0.00112 0.00030 -0.00164 0.00127 0.00147 0.00179 0.00189 0.00208 0.00241 -0.00046 -0.00056 0.00036 0.00026 0.00014 0.00007 -0.00089 -0.00096 0.00007 -0.00146 -0.00054 0.00223 0.00070 0.00161 -0.00132 -0.00155 -0.00180 -0.00121 -0.00144 -0.00169 0.00031 0.00049 -0.00002 0.00013 0.00031 -0.00020 -0.00004 0.00014 -0.00037 2.66605 2.81512 2.39078 2.66719 2.61559 1.92636 2.76135 2.64471 2.84922 2.67720 2.76135 2.83991 2.83665 2.08696 2.08707 2.08724 2.09395 2.08250 2.09391 2.08698 2.09005 2.08587 2.88456 2.08915 2.08912 2.08933 2.08587 2.08587 2.01042 1.94298 2.17244 2.16776 1.86414 2.22278 2.19627 1.88843 2.27029 2.12447 1.87273 2.10653 2.30392 1.85649 2.13424 2.29245 1.94169 1.94220 1.94237 1.89149 1.89106 1.85172 1.95829 1.92392 1.95846 1.87066 1.87724 1.87087 1.93907 1.94154 1.93717 1.89817 1.84474 1.90007 2.11717 1.96889 2.19712 1.86378 1.89686 1.89696 1.96165 1.96193 1.88100 1.91794 1.93586 1.93567 1.89109 1.89103 1.89102 0.00002 3.14159 3.14111 -1.02200 1.02065 0.00002 3.14123 3.14036 -0.00161 -0.00010 3.14021 -3.14045 -0.00014 -0.00013 3.14100 -3.14089 0.00024 0.00007 -3.14109 3.14085 -0.00031 -3.13677 -1.02562 1.03570 0.00581 2.11695 -2.10491 0.00013 -3.14000 -3.14104 0.00200 -0.00108 3.14048 3.14000 -0.00163 1.05193 3.13533 -1.06407 -2.09015 -0.00675 2.07703 -2.08325 0.03415 2.15266 1.05669 -3.10910 -0.99058 3.14074 -1.05184 1.05033 1.06225 -3.13034 -1.02816 -1.06366 1.02694 3.12912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000038 0.004494 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.247043e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 6 7 14 5 6 8 7 11 9 10 15 16 17 18 19 20 21 22 23 13 24 25 26 27 28 1.4107 1.4896 1.2653 1.4115 1.3841 1.0194 1.4613 1.3994 1.5078 1.4167 1.4612 1.503 1.5012 1.1044 1.1045 1.1045 1.108 1.1021 1.1081 1.1044 1.1059 1.1038 1.5264 1.1056 1.1055 1.1056 1.1038 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 6 6 7 5 5 6 4 4 7 3 3 4 3 3 5 4 4 4 15 15 16 6 6 6 18 18 19 7 7 7 21 21 22 1 1 2 1 1 1 13 13 24 12 12 12 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 14 14 6 8 8 7 11 11 4 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 5 5 13 24 25 24 25 25 26 27 28 27 28 28 115.2107 111.322 124.4677 124.2094 106.8108 127.3605 125.8286 108.1983 130.0757 121.7261 107.3005 120.7201 131.9793 106.3684 122.2826 131.3489 111.2433 111.2656 111.2963 108.3773 108.3737 106.0846 112.2374 110.2511 112.1451 107.2218 107.5482 107.176 111.0914 111.2444 110.9873 108.7708 105.6806 108.8788 121.3091 112.8026 125.8884 106.7808 108.6786 108.6954 112.3901 112.4361 107.7535 109.8784 110.921 110.8978 108.3469 108.3426 108.3723 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 7 7 14 14 6 6 14 14 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 3 3 3 4 4 4 3 3 3 5 5 5 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,8,9,10,12,4,6,7,5,11,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1NC3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s7;s1s2s5;s1;s12;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292577 0.000000 4.529236 4.262311 0.000000 2.940535 3.650343 2.220869 0.000000 2.364256 2.368332 2.220863 1.416852 0.000000 4.234129 4.585358 1.370473 1.377509 2.251781 0.000000 3.618687 2.971216 1.370610 2.251688 1.377319 2.239500 0.000000 2.937338 4.340810 3.655410 1.477638 2.584634 2.546024 3.686349 0.000000 5.502576 6.040902 2.478284 2.597681 3.707911 1.475606 3.639109 3.220374 0.000000 4.432032 3.098746 2.477256 3.708849 2.599439 3.638786 1.476205 5.105479 4.940229 0.000000 1.380315 1.242896 3.607481 2.563758 1.436205 3.652434 2.492082 3.179043 5.074427 3.168433 0.000000 1.432045 2.694934 5.878626 4.353833 3.680678 5.655695 4.841152 4.197990 6.925679 5.397966 2.398934 0.000000 2.399011 4.185063 6.871710 5.091195 4.753446 6.422991 5.999824 4.546348 7.520683 6.708734 3.687483 1.513919 0.000000 5.508249 5.073150 1.011063 3.195446 3.195409 2.120953 2.121065 4.587297 2.749760 2.747562 4.536777 6.836954 7.851352 0.000000 4.025525 5.355952 4.016076 2.140476 3.465834 2.709786 4.368805 1.094812 2.850433 5.834897 4.225751 5.248250 5.477032 4.825190 0.000000 2.752140 4.594732 4.208742 2.125640 3.002843 3.174257 4.145627 1.094729 3.812041 5.498980 3.370667 3.922059 3.992218 5.134624 1.767339 0.000000 2.729691 4.063253 4.282052 2.131571 2.846929 3.322418 4.082382 1.094994 4.085155 5.396679 3.047694 3.774144 4.151928 5.243698 1.761139 1.778375 0.000000 6.337293 6.640897 2.599285 3.462755 4.347521 2.140986 3.937917 4.272808 1.095073 5.028266 5.771658 7.767044 8.438772 2.444220 3.945147 4.820470 5.129946 0.000000 5.597475 6.503467 3.232668 2.917870 4.148186 2.124019 4.272388 3.183076 1.094895 5.613550 5.417832 7.000764 7.391794 3.561634 2.694385 3.504726 4.181122 1.768087 0.000000 5.869321 6.380659 3.158731 2.984302 4.167554 2.121832 4.228191 3.329550 1.094646 5.540738 5.456176 7.248077 7.825528 3.442436 2.726446 4.108457 4.002129 1.770053 1.774159 0.000000 4.225746 2.925035 3.252972 4.146609 2.903685 4.286207 2.126356 5.434582 5.634879 1.094803 3.098171 5.021536 6.314540 3.591972 6.278304 5.633955 5.717298 5.778350 6.160610 6.320808 0.000000 5.431625 4.192745 2.600038 4.344721 3.459637 3.936732 2.140245 5.804778 5.029328 1.095114 4.213372 6.446371 7.713531 2.447544 6.413657 6.208143 6.215111 4.876712 5.738405 5.690723 1.766366 0.000000 4.698057 2.928171 3.133068 4.176895 3.010352 4.214164 2.122844 5.498101 5.517029 1.094648 3.333463 5.517894 6.934055 3.399158 6.231950 6.012433 5.593697 5.644077 6.292068 5.945545 1.775078 1.769786 0.000000 2.071600 2.667741 6.118662 4.913243 4.011064 6.109375 4.959584 5.000199 7.452841 5.244318 2.679273 1.095402 2.148682 7.010863 6.081694 4.685363 4.704318 8.198767 7.551649 7.884632 4.670003 6.267706 5.384183 0.000000 2.071416 2.667777 6.224988 4.705397 4.011070 6.015686 5.159471 4.522648 7.290764 5.664205 2.679173 1.095487 2.148501 7.181447 5.523867 4.464092 3.865023 8.150007 7.477063 7.476231 5.403155 6.750717 5.575810 1.788564 0.000000 3.356491 4.812785 7.874696 6.143567 5.718415 7.481086 6.927747 5.603392 8.601764 7.513444 4.535727 2.161607 1.093544 8.847154 6.517521 5.070290 5.128696 9.516971 8.484447 8.886518 7.048187 8.539761 7.663287 2.498685 2.497976 0.000000 2.655237 4.612802 6.916687 4.923004 4.856869 6.276608 6.194487 4.096126 7.240219 7.085587 3.967444 2.157946 1.095003 7.920039 4.901571 3.580038 3.589800 8.230842 7.072083 7.421312 6.843162 8.081807 7.290934 3.062663 2.496951 1.780342 0.000000 2.656251 4.613200 6.824011 5.120093 4.857964 6.366345 6.032887 4.611128 7.402172 6.761160 3.968291 2.157946 1.094942 7.769553 5.514205 3.849525 4.468655 8.279784 7.151123 7.827302 6.290973 7.690696 7.148618 2.496641 3.062553 1.780118 1.758716 0.000000 1.2570574 0.5287248 0.3876396 -9.92567 -9.91386 -9.89439 -9.88670 -9.88136 -9.88125 -9.88095 -9.87059 -1.00205 -0.91701 -0.91069 -0.73468 -0.71830 -0.69520 -0.66052 -0.63818 -0.60943 -0.57043 -0.54287 -0.49923 -0.49339 -0.45349 -0.43210 -0.42363 -0.40386 -0.39073 -0.38021 -0.37303 -0.36555 -0.35822 -0.34979 -0.34889 -0.34633 -0.34141 -0.33781 -0.32243 -0.31968 -0.30937 -0.30193 -0.27536 -0.23654 -0.21441 -0.20018 -0.16674 -0.03696 0.02425 0.05622 0.07380 0.08733 0.09460 0.10231 0.11510 0.11881 0.12401 0.13687 0.15329 0.15723 0.15982 0.16841 0.17210 0.17691 0.18241 0.18921 0.19057 0.19566 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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|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 -18.78371 -18.73078 -14.03764 -10.00426 -9.93786 -9.92567 -9.91386 -9.89439 -9.88670 -9.88136 -9.88125 -9.88095 -9.87059 -1.00205 -0.91701 -0.91069 -0.73468 -0.71830 -0.69520 -0.66052 -0.63818 -0.60943 -0.57043 -0.54287 -0.49923 -0.49339 -0.45349 -0.43210 -0.42363 -0.40386 -0.39073 -0.38021 -0.37303 -0.36555 -0.35822 -0.34979 -0.34889 -0.34633 -0.34141 -0.33781 -0.32243 -0.31968 -0.30937 -0.30193 -0.27536 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4.886940 0.000000 2.697935 4.558978 4.335271 2.168214 2.997378 3.315818 4.229426 1.104473 4.052592 5.584105 3.336939 3.910813 3.980588 5.286097 1.791246 0.000000 2.704817 4.564893 4.334123 2.168637 3.000215 3.313926 4.230718 1.104524 4.047906 5.586714 3.342550 3.918199 3.985547 5.285605 1.791246 1.765165 0.000000 6.270024 6.733869 2.876980 3.371423 4.374751 2.178718 4.134682 4.048332 1.107955 5.331176 5.788536 7.747119 8.338201 2.889510 3.620848 4.616313 4.940151 0.000000 5.601321 6.602233 3.440859 2.820420 4.188424 2.149450 4.455947 2.906989 1.102087 5.879617 5.469921 7.062404 7.400077 3.848167 2.174194 3.651905 3.649348 1.779102 0.000000 6.262480 6.730610 2.880039 3.365762 4.371073 2.177696 4.135247 4.039080 1.108109 5.334396 5.783732 7.739392 8.327711 2.899376 3.612877 4.936383 4.599109 1.787684 1.778702 0.000000 4.602648 2.808064 3.251047 4.272986 3.025230 4.355262 2.160223 5.610096 5.694478 1.104431 3.230972 5.388743 6.807029 3.548040 6.407511 5.746062 6.019066 5.859438 6.472850 6.129972 0.000000 5.615442 4.087912 2.645153 4.449076 3.526782 4.029213 2.163286 5.941260 5.123933 1.105943 4.244105 6.618936 7.971419 2.479957 6.538475 6.365433 6.357074 5.274322 6.081303 5.268156 1.796930 0.000000 4.555393 2.742049 3.272299 4.265225 3.001844 4.367870 2.158431 5.595820 5.716153 1.103786 3.181587 5.331469 6.753099 3.585759 6.403065 5.989250 5.733670 6.147427 6.489754 5.894500 1.759850 1.797618 0.000000 2.120395 2.654551 6.247584 4.904052 4.061450 6.170114 5.126864 4.898978 7.526005 5.509796 2.704200 1.105616 2.199564 7.177346 5.966646 4.377445 4.731583 8.059243 7.572529 8.248498 5.156183 6.607569 5.394016 0.000000 2.120553 2.649377 6.245747 4.904755 4.059920 6.170284 5.124039 4.901709 7.526585 5.505870 2.701578 1.105539 2.200074 7.176079 5.970991 4.726206 4.388352 8.254324 7.575620 8.052001 5.454360 6.593983 5.096772 1.786061 0.000000 3.394254 4.844701 8.007028 6.192837 5.783246 7.585768 7.068979 5.599892 8.744321 7.691031 4.586969 2.167988 1.105644 9.005904 6.511124 5.059844 5.065581 9.428680 8.505486 9.418543 7.527253 8.786007 7.469644 2.547462 2.548653 0.000000 2.676754 4.643219 7.015968 5.031124 4.910873 6.410686 6.274748 4.257477 7.444717 7.142367 4.010894 2.179799 1.103760 8.026741 5.092215 3.943431 3.523467 8.240532 7.120173 8.032383 7.218930 8.181377 6.946559 3.114376 2.550277 1.791369 0.000000 2.675467 4.645158 7.015986 5.028860 4.910638 6.408894 6.275536 4.252872 7.442508 7.143990 4.011402 2.179519 1.103776 8.026237 5.085708 3.515454 3.942364 8.043017 7.115329 8.228185 6.994516 8.190888 7.166708 2.549697 3.114503 1.791334 1.790141 0.000000 1.2114872 0.5191069 0.3676064 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= 158 158 158 158 158 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 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 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 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 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= 5486 LenP2D= 18458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.70D-04 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 -594.160785211725 -594.278807439030 -0.118022227305 -594.369677729825 -0.090870290795 -593.712319485476 0.657358244349 -594.442006613739 -0.729687128262 -594.496283013257 -0.054276399519 -594.502563455082 -0.006280441824 -594.502988997257 -0.000425542175 -594.503037334223 -0.000048336966 -594.503042131341 -0.000004797118 -594.503076348365 -0.000034217024 -594.503076333909 0.000000014456 -594.503076613924 -0.000000280015 -594.503076685819 -0.000000071895 -594.503076721588 -0.000000035769 -594.503076722576 -0.000000000988 -594.503076722606 -0.000000000030 -594.503076722604 0.000000000001 -594.503076722630 -0.000000000026 -594.503076723 19 5.925999664070e+02 -3.016871209506e+03 1.015084442564e+03 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= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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. 1.03417165e+00 4.47110649e-01 -4.64034549e-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 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 0.016512593 0.022013081 -0.008994148 -0.013832215 -0.028487362 0.007774691 0.003034002 -0.013622626 -0.002824430 -0.000730441 0.017838899 0.000157603 -0.008880337 0.008156055 -0.001803254 0.008451351 0.016736769 0.000657202 0.012132932 -0.029227869 -0.003091252 -0.000700084 0.011335508 0.002423249 0.003618920 0.007860127 0.000933231 -0.001025721 -0.008641321 -0.000695797 0.003916463 -0.000914836 0.001493140 -0.023639371 -0.003665280 0.002816338 0.005903009 0.007052328 -0.003077570 0.005040359 -0.003536278 -0.001516401 0.005192909 0.004844421 0.001053158 -0.006878434 0.003019627 -0.002930265 -0.006377516 0.000917683 0.002358571 0.005721404 -0.002115516 -0.001589651 0.001191120 0.006655873 -0.003074218 0.003809741 0.005988981 0.005533811 -0.005358797 -0.004271366 -0.001336454 0.006545488 -0.001857557 -0.002524407 -0.003936200 -0.005511376 0.003845330 -0.001360838 -0.008457152 -0.000205346 -0.001640099 -0.006000932 0.006132323 -0.006385198 -0.001929599 0.000855502 -0.000162774 0.005196305 0.004329622 -0.000162267 0.000623411 -0.006700578 0.029227869 0.008267803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.519416967542 -594.519497611300 -0.000080643758 -594.519501570319 -0.000003959019 -594.519499034448 0.000002535872 -594.519502061354 -0.000003026906 -594.519502057683 0.000000003671 -594.519502107056 -0.000000049374 -594.519502110086 -0.000000003030 -594.519502110157 -0.000000000071 -594.519502110170 -0.000000000013 -594.519502110186 -0.000000000016 -594.519502110 11 5.915859840496e+02 -2.988036611947e+03 1.001371437121e+03 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= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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 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 -18.780296 -18.730397 -14.042296 -10.004738 -9.940396 -9.938564 -9.925730 -9.901592 -9.896732 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-0.00510 -0.00196 0.00119 -0.00575 -0.00524 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13241 0.85925 0.94941 0.91107 0.98374 1.16227 1.26473 0.18397 0.36534 0.47696 1.13251 0.85920 0.97038 0.86715 1.27615 1.06478 1.03986 0.42376 0.24903 0.40221 1.15918 0.83110 0.83237 0.73349 0.99346 0.99173 1.12740 0.17196 0.14391 0.46336 1.17434 0.81391 0.74428 0.42967 0.89042 0.89326 0.80913 -0.05967 -0.09879 0.22067 1.17422 0.81395 0.73709 0.48861 0.88135 0.89428 0.87557 0.03041 -0.09524 0.25874 1.17433 0.81412 0.74988 0.33248 0.92536 0.78079 0.86857 -0.02028 -0.05584 0.24004 1.17438 0.81405 0.75898 0.31235 0.82972 0.91476 0.81051 0.01374 -0.10490 0.18964 1.17419 0.81430 0.72359 0.71484 0.92366 0.87607 0.93215 0.19697 0.18129 0.24252 1.17417 0.81435 0.72081 0.71196 0.90016 0.91399 0.92478 0.20489 0.21956 0.21062 1.17417 0.81435 0.72433 0.70456 0.93450 0.86202 0.94415 0.19657 0.14928 0.25485 1.17461 0.81368 0.79679 0.27660 0.89278 0.81723 0.73990 0.06981 0.07841 0.18493 1.17443 0.81422 0.74945 0.59108 0.67588 0.92486 0.97516 0.02636 0.08503 0.19900 1.17422 0.81436 0.72602 0.68242 0.90671 0.87838 0.93229 0.18678 0.14355 0.23318 0.49543 0.20314 0.51337 0.28972 0.50792 0.25519 0.50793 0.25536 0.50818 0.26107 0.50911 0.24732 0.50809 0.26072 0.50422 0.23891 0.51086 0.29679 0.50397 0.23555 0.51331 0.26388 0.51329 0.26370 0.50794 0.28349 0.50911 0.26525 0.50910 0.26529 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 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 -0.289157 -0.285022 -0.447963 0.182784 -0.058976 0.190546 0.286766 -0.779581 -0.795281 -0.758781 0.155249 -0.215469 -0.677910 0.301429 0.196909 0.236896 0.236711 0.230754 0.243570 0.231188 0.256864 0.192352 0.260481 0.222814 0.223012 0.208571 0.225640 0.225604 0.00000 1.11141545e+00 4.48818769e-01 2.49964011e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8249 1.1408 0.0635 3.0472 -58.2141 -78.4520 -79.4670 -6.7414 0.0426 -0.1794 13.8302 -6.4076 -7.4226 -6.7414 0.0426 -0.1794 18.6670 -1.4785 16.8071 26.1250 -3.8030 4.6351 -4.1098 -4.9449 6.2964 1.0462 -2329.9781 -1222.9779 -115.7039 -25.2601 -18.0496 -11.6689 -9.3877 -21.4327 -6.9874 -644.8282 -466.7837 -219.4798 -3.4822 -9.8906 6.5527 0 -594.5195021 3.546E-9 6.768E-5 10.282444,-4.7639013,-5.5185428,-5.0120411,0.0316846,-0.1334085 C01 [X(C10H15N1O2)] 1.1114154 0.4488188 0.0249964 @ 0.000062981 0.000102381 0.000035271 0.000062580 0.000166637 -0.000008602 0.000007401 0.000088534 -0.000198445 -0.000103289 -0.000029441 -0.000009736 0.000029153 0.000080124 -0.000045519 0.000083505 0.000044783 0.000015528 0.000025694 -0.000051862 0.000101750 -0.000081401 -0.000078775 -0.000032265 -0.000027168 -0.000147515 0.000213983 -0.000088881 0.000086283 -0.000057691 -0.000050859 -0.000231793 0.000011331 -0.000116198 -0.000127107 -0.000055335 -0.000068370 -0.000083190 -0.000014206 0.000001643 -0.000018592 0.000088055 -0.000023794 0.000024031 0.000011515 0.000025403 0.000022512 0.000003087 0.000047255 0.000010543 0.000006007 -0.000006431 0.000031981 -0.000066237 0.000008886 -0.000073307 -0.000051840 0.000034730 0.000044820 -0.000027625 0.000031464 0.000007466 0.000020508 0.000025233 -0.000021054 -0.000013464 0.000034997 -0.000010940 0.000020715 0.000029205 0.000037095 0.000016218 0.000008983 0.000059798 0.000017281 0.000012634 0.000010571 0.000005443 0.000022244 0.000026394 -0.000004039 0.000012398 0.000029622 0.000018310 166.11249999999995 AuxInfo=1/0/N:13,8,9,10,12,4,6,7,5,11,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1NC3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s7;s1s2s5;s1;s12;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000137484 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,9,10,12,4,6,7,5,11,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1NC3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s7;s1s2s5;s1;s12;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16789.inp" -scrdir="/scratch/" chk=000137484-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 000137484 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 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 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 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 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| 0.000207 0.000068 0.071048 0.014516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.474424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.5597028339 160 372 160 49 49 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,9,10,12,4,6,7,5,11,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1NC3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s7;s1s2s5;s1;s12;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333648 0.000000 4.613370 4.286683 0.000000 2.954339 3.804810 2.263945 0.000000 2.392234 2.429734 2.242344 1.461329 0.000000 4.297595 4.706217 1.411538 1.399358 2.297068 0.000000 3.722299 2.953381 1.384148 2.331439 1.416693 2.308491 0.000000 2.920775 4.582149 3.728909 1.507756 2.661371 2.588751 3.797153 0.000000 5.600117 6.204828 2.533534 2.651516 3.784764 1.502953 3.722937 3.288894 0.000000 4.571570 2.986003 2.527640 3.812254 2.659053 3.736691 1.501182 5.239889 5.049223 0.000000 1.410662 1.265273 3.638810 2.649526 1.461200 3.730682 2.513814 3.317970 5.191772 3.178938 0.000000 1.489571 2.715769 5.994712 4.443718 3.752460 5.777850 4.958020 4.288240 7.089372 5.523103 2.449257 0.000000 2.421102 4.212805 7.000164 5.114976 4.805332 6.512196 6.141688 4.494962 7.645744 6.896305 3.728512 1.526436 0.000000 5.611909 5.080726 1.019368 3.243299 3.225383 2.158747 2.131083 4.664023 2.792980 2.791749 4.569841 6.967005 8.009245 0.000000 4.018063 5.641427 4.079875 2.167848 3.551044 2.729063 4.478730 1.104356 2.878325 5.971938 4.383787 5.353251 5.417680 4.886939 0.000000 2.697934 4.558977 4.335271 2.168214 2.997378 3.315818 4.229426 1.104473 4.052592 5.584105 3.336939 3.910813 3.980588 5.286097 1.791246 0.000000 2.704817 4.564893 4.334123 2.168637 3.000216 3.313926 4.230719 1.104525 4.047906 5.586715 3.342551 3.918199 3.985547 5.285605 1.791246 1.765165 0.000000 6.270023 6.733869 2.876981 3.371424 4.374752 2.178718 4.134681 4.048331 1.107956 5.331176 5.788536 7.747119 8.338201 2.889509 3.620848 4.616313 4.940151 0.000000 5.601321 6.602233 3.440860 2.820421 4.188425 2.149450 4.455947 2.906989 1.102088 5.879618 5.469921 7.062405 7.400078 3.848167 2.174194 3.651905 3.649348 1.779102 0.000000 6.262480 6.730610 2.880040 3.365762 4.371074 2.177695 4.135246 4.039079 1.108109 5.334396 5.783731 7.739392 8.327711 2.899376 3.612877 4.936382 4.599109 1.787684 1.778701 0.000000 4.602647 2.808064 3.251046 4.272986 3.025230 4.355262 2.160223 5.610096 5.694478 1.104432 3.230972 5.388743 6.807029 3.548041 6.407511 5.746062 6.019067 5.859437 6.472851 6.129972 0.000000 5.615442 4.087911 2.645152 4.449076 3.526781 4.029213 2.163286 5.941259 5.123933 1.105943 4.244105 6.618935 7.971418 2.479957 6.538475 6.365433 6.357075 5.274321 6.081304 5.268156 1.796929 0.000000 4.555393 2.742049 3.272299 4.265225 3.001843 4.367870 2.158431 5.595819 5.716152 1.103786 3.181587 5.331469 6.753099 3.585759 6.403064 5.989249 5.733671 6.147427 6.489754 5.894500 1.759850 1.797617 0.000000 2.120395 2.654551 6.247584 4.904052 4.061450 6.170115 5.126865 4.898978 7.526005 5.509796 2.704201 1.105616 2.199564 7.177347 5.966646 4.377446 4.731584 8.059243 7.572530 8.248498 5.156183 6.607569 5.394016 0.000000 2.120553 2.649377 6.245746 4.904754 4.059919 6.170284 5.124039 4.901708 7.526585 5.505870 2.701578 1.105538 2.200074 7.176079 5.970990 4.726206 4.388351 8.254323 7.575620 8.052000 5.454360 6.593982 5.096771 1.786061 0.000000 3.394253 4.844700 8.007028 6.192836 5.783245 7.585767 7.068979 5.599892 8.744321 7.691030 4.586969 2.167988 1.105643 9.005904 6.511124 5.059844 5.065581 9.428679 8.505486 9.418542 7.527252 8.786006 7.469643 2.547462 2.548652 0.000000 2.676754 4.643219 7.015968 5.031124 4.910873 6.410686 6.274748 4.257477 7.444718 7.142367 4.010894 2.179800 1.103760 8.026741 5.092215 3.943431 3.523467 8.240533 7.120173 8.032383 7.218930 8.181377 6.946558 3.114376 2.550277 1.791369 0.000000 2.675467 4.645157 7.015986 5.028859 4.910638 6.408894 6.275536 4.252872 7.442507 7.143990 4.011402 2.179520 1.103777 8.026237 5.085707 3.515454 3.942363 8.043017 7.115329 8.228184 6.994515 8.190887 7.166707 2.549697 3.114502 1.791334 1.790142 0.000000 C10H15NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,9,10,12,4,6,7,5,11,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1NC3C3C3C3CCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s6;s7;s1s2s5;s1;s12;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2114872 0.5191069 0.3676064 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= 5486 LenP2D= 18458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.70D-04 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 -594.201026061983 -594.192985562468 0.008040499515 -594.390008139826 -0.197022577358 -593.728062700154 0.661945439672 -594.464498537283 -0.736435837128 -594.517119646585 -0.052621109302 -594.519338025292 -0.002218378707 -594.519495424477 -0.000157399184 -594.519517467643 -0.000022043166 -594.519519925256 -0.000002457613 -594.519501130318 0.000018794938 -594.519501232505 -0.000000102187 -594.519501318147 -0.000000085642 -594.519501393543 -0.000000075396 -594.519501411308 -0.000000017765 -594.519501412305 -0.000000000998 -594.519501412399 -0.000000000094 -594.519501412417 -0.000000000018 -594.519501412 18 5.915859860900e+02 -2.988036600858e+03 1.001371410521e+03 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= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 6.25D-15 1.15D-09 XBig12= 2.68D+02 9.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 1.16D+02 3.50D+00. 84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 3.15D-01 6.49D-02. 84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 1.89D-04 1.48D-03. 47 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 1.33D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 7.28D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 3.90D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.606 -0.835 136.088 -0.017 0.078 74.092 275.535 -5.458 243.119 -0.052 0.112 118.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1089.800S 2017-07-11T23:31:10.000+02:00 -18.78030 -18.73040 -14.04230 -10.00474 -9.94039 -9.93856 -9.92573 -9.90159 -9.89673 -9.89373 -9.89369 -9.88571 -9.87707 -0.97777 -0.90004 -0.89622 -0.72307 -0.71142 -0.68606 -0.65615 -0.63347 -0.59960 -0.56891 -0.53807 -0.49437 -0.48295 -0.44930 -0.41858 -0.41112 -0.39616 -0.38953 -0.37644 -0.36972 -0.36337 -0.35350 -0.34702 -0.34359 -0.34262 -0.33980 -0.33667 -0.32192 -0.31797 -0.30725 -0.30424 -0.27664 -0.23223 -0.20619 -0.20342 -0.17332 -0.04277 0.01323 0.05179 0.07429 0.08053 0.08733 0.09539 0.10846 0.11376 0.12061 0.13701 0.14595 0.15075 0.15646 0.16315 0.16847 0.17320 0.17715 0.18008 0.18927 0.19661 0.20039 0.20093 0.21111 0.21762 0.22939 0.23899 0.24028 0.25198 0.25936 0.27748 0.28073 0.28373 0.28544 0.29921 0.30807 0.31225 0.32470 0.33478 0.33763 0.34880 0.36943 0.37851 0.37954 0.39243 0.40830 0.42063 0.42466 0.44124 0.45801 0.47711 0.48301 0.49447 0.51061 0.53900 0.55051 0.55709 0.56583 0.57185 0.60788 0.67558 0.70707 0.74637 0.75423 0.80632 0.81394 0.82601 0.84908 0.86544 0.88191 0.91649 0.92290 0.92709 0.96039 0.98784 1.00460 1.02770 1.04793 1.06496 1.06925 1.08085 1.08246 1.09145 1.09615 1.11860 1.13121 1.13510 1.14841 1.20977 1.21861 1.24606 1.29059 1.29946 1.31954 1.37903 1.41549 1.71437 1.78789 22.35140 22.50677 22.53112 22.58389 22.62513 22.63029 22.64741 22.65585 22.71458 22.79762 31.48458 41.54860 41.58362 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 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 -0.289156 -0.285018 -0.447956 0.182706 -0.058917 0.190543 0.286760 -0.779558 -0.795264 -0.758781 0.155204 -0.215448 -0.677857 0.301433 0.196914 0.236891 0.236711 0.230755 0.243570 0.231189 0.256859 0.192354 0.260481 0.222807 0.223008 0.208555 0.225625 0.225589 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 O N C C C C C C C C C C -0.289156 -0.285018 -0.146524 0.182706 -0.058917 0.190543 0.286760 -0.109041 -0.089750 -0.049087 0.155204 0.230366 -0.018087 0.00000 1.10139588e+00 -4.73582112e-01 1.84905794e-03 1.66605623e+02 -8.35207480e-01 1.36087984e+02 -1.67910415e-02 7.75395504e-02 7.40918328e+01 -9.3673 -0.0007 -0.0006 -0.0002 4.0730 7.1417 41.6315 59.1022 76.3648 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 41.4320 58.7765 76.3349 83.6731 91.2440 94.4624 133.8379 137.6489 173.0103 219.6566 246.2736 250.3936 283.2187 292.5998 324.0026 330.7470 380.0176 400.3361 542.3086 574.7510 601.1067 633.2752 637.6003 643.0572 744.3419 765.0670 800.1895 836.9044 842.4073 958.3460 991.5782 1017.8173 1031.6647 1042.0420 1046.1620 1048.5765 1048.7785 1111.3720 1135.9047 1140.2371 1236.5699 1246.8287 1257.8479 1330.0325 1360.6382 1394.9589 1400.1763 1409.1489 1412.5857 1425.4211 1443.6788 1449.5945 1457.9410 1464.1186 1468.3605 1471.0520 1475.0363 1476.2589 1486.1314 1488.8303 1536.3017 1599.1452 1619.4755 2961.1127 2983.1632 2986.0842 2992.4177 3004.0893 3026.7862 3060.0514 3066.9037 3072.2249 3080.7022 3082.6321 3088.3075 3094.9417 3102.9813 3585.6534 2.9584 1.1743 1.8887 2.5290 1.2584 3.4794 1.3190 1.6664 2.8489 3.8496 1.3307 2.9230 3.5933 2.6001 4.2291 3.7963 4.2286 4.6603 3.2708 4.2054 1.3198 3.1999 4.4025 5.1747 7.6013 6.2516 1.1054 3.2002 3.6366 1.6048 1.5690 2.4296 1.3932 1.4519 5.0101 1.9801 1.5531 2.2136 1.4645 3.6557 2.1965 1.1354 3.0477 2.4663 1.7646 1.3169 1.2771 1.2955 1.2521 3.3801 1.0464 2.2344 1.0448 1.0407 1.0667 1.0444 1.0886 1.1758 1.3344 1.1674 5.2409 9.5869 5.5291 1.0396 1.0369 1.0361 1.0358 1.0581 1.0984 1.1064 1.0973 1.0975 1.0991 1.0993 1.0984 1.0936 1.1022 1.0803 0.0030 0.0024 0.0065 0.0104 0.0062 0.0183 0.0139 0.0186 0.0502 0.1094 0.0476 0.1080 0.1698 0.1312 0.2616 0.2447 0.3598 0.4401 0.5668 0.8185 0.2810 0.7561 1.0545 1.2608 2.4813 2.1560 0.4170 1.3206 1.5205 0.8684 0.9089 1.4829 0.8737 0.9289 3.2307 1.2827 1.0065 1.6109 1.1133 2.8004 1.9788 1.0399 2.8411 2.5705 1.9248 1.5098 1.4752 1.5156 1.4721 4.0464 1.2849 2.7664 1.3084 1.3144 1.3551 1.3316 1.3955 1.5097 1.7364 1.5246 7.2881 14.4445 8.5439 5.3709 5.4370 5.4431 5.4650 5.6258 5.9291 6.1039 6.0813 6.1031 6.1461 6.1547 6.1725 6.1719 6.2527 8.1837 2.0169 0.0161 3.2496 0.0593 0.0841 1.4163 3.4269 2.2080 3.1571 3.1496 0.8031 0.7181 0.0081 0.4380 14.6435 1.6548 3.5735 1.3309 2.9005 0.5869 63.5452 29.7099 0.0070 1.8826 5.5132 6.9116 2.8838 1.8349 2.6320 0.2297 12.2492 20.7815 0.1559 12.0670 347.0695 95.8979 11.8541 2.3501 4.8684 19.1962 76.9437 0.0255 90.9099 22.7196 0.8506 21.7542 19.9914 27.3456 6.2775 22.9657 13.8185 91.6638 5.3046 13.6809 13.0147 15.8111 1.1821 25.9862 2.7827 14.4090 57.2228 257.6472 84.6799 71.6987 43.9055 27.2966 26.5444 27.1500 27.1525 9.6122 19.0223 12.2390 17.0271 47.3664 31.6924 14.2739 49.1017 43.9201 8 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 0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 -0.17 0.00 0.00 0.21 0.03 0.06 0.21 -0.03 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