Gaussian 09 GINC-KIMIK2019 CBGUSER 000170640 EM64L-G09RevD.01 6-Sep-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 162.12379999999996 0 1 AuxInfo=1/0/N:10,13,11,12,6,8,4,5,7,3,9,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s6;s5;s1s7s8;s5;s2;s2;s7;s4;s4;s6;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3382.inp" -scrdir="/scratch/" chk=000170640.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 000170640 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 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 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 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 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 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 R29 R30 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 30 4 11 12 4 5 6 14 15 8 10 7 16 9 13 9 17 18 19 20 21 22 23 24 25 26 27 28 29 1.3624 0.9697 1.4626 1.4624 1.4623 1.5057 1.3887 1.389 1.0965 1.1002 1.3948 1.4935 1.3949 1.0869 1.3949 1.4932 1.3948 1.0873 1.0959 1.0947 1.0946 1.0941 1.0962 1.0974 1.0957 1.0961 1.0959 1.0951 1.0957 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 9 4 4 11 4 4 5 2 2 2 3 3 14 3 3 8 3 3 7 6 6 9 5 5 9 1 1 7 5 5 5 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 7 7 7 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 30 11 12 12 5 6 6 3 14 15 14 15 15 8 10 10 7 16 16 9 13 13 9 17 17 7 8 8 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.0928 110.4502 110.4576 110.464 120.5098 118.6231 120.8671 111.8707 110.447 110.7754 110.0833 109.0533 104.3432 119.5745 121.3894 119.0361 119.5562 120.5564 119.88 120.0058 119.2745 120.7197 120.0011 120.5857 119.4132 120.7474 119.2574 119.9953 111.4817 110.6014 111.1773 107.156 106.5477 109.7174 112.2569 112.7941 109.9253 109.9144 104.4072 107.0838 110.6303 112.2133 110.5897 108.3527 106.4837 108.3651 110.6275 111.6858 110.6309 107.0405 109.6501 107.0747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 3 8 8 8 3 3 16 16 6 6 13 13 6 6 6 9 9 9 5 5 17 17 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 7 8 3 14 15 3 14 15 21 22 23 21 22 23 24 25 26 24 25 26 2 14 15 2 14 15 8 10 8 10 7 16 7 16 9 17 9 17 18 19 20 18 19 20 9 13 9 13 1 8 1 8 27 28 29 27 28 29 1 7 1 7 0.0608 -179.9411 -59.9949 177.0109 61.9099 177.5011 54.507 -60.5941 71.8199 -53.0138 -172.4387 -165.6799 69.4863 -49.9385 -177.016 61.8426 -59.2861 60.4881 -60.6533 178.218 -90.0309 33.1692 147.081 90.0 -146.7999 -32.8881 -179.9597 0.036 0.0087 -179.9956 179.9738 0.9607 0.0048 -179.0083 -0.0197 179.9349 179.9846 -0.0609 172.5774 -68.3063 53.8457 -7.4269 111.6894 -126.1587 -0.0074 -179.9304 179.0125 -0.9105 179.9946 -0.0035 -0.0836 179.9183 -119.2902 -0.169 118.9976 60.7874 179.9086 -60.9248 -179.981 0.0171 0.0639 -179.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5981 LenP2D= 20328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.59D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00516 0.00856 0.00867 0.00889 0.00931 0.01604 0.01613 0.01779 0.02152 0.02160 0.02165 0.02187 0.02194 0.02203 0.02393 0.02610 0.05715 0.06500 0.07004 0.07053 0.07082 0.07212 0.07257 0.07272 0.07502 0.07536 0.10602 0.13734 0.15387 0.15857 0.15940 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16019 0.16077 0.16161 0.16265 0.16795 0.17802 0.19217 0.22653 0.23587 0.24362 0.24788 0.25007 0.25101 0.25239 0.27842 0.32496 0.33083 0.33506 0.33816 0.33921 0.34038 0.34110 0.34136 0.34152 0.34169 0.34203 0.34230 0.34254 0.34332 0.34401 0.34435 0.34891 0.35109 0.35180 0.36687 0.37347 0.39135 0.42495 0.43594 0.46249 0.46628 0.47606 0.48740 0.52996 0.54112 RFO step: Lambda=-7.52689393D-08. 1 2 3 0.00157588 0.00000284 0.00000000 0.00000272 0.00000003 0.00000003 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 R29 R30 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 A50 A51 A52 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 2.66628 1.86947 2.81747 2.78993 2.79006 2.87637 2.70126 2.67325 2.09441 2.11944 2.66886 2.86882 2.67441 2.07510 2.68420 2.87058 2.66689 2.06919 2.08483 2.09501 2.08699 2.08361 2.11870 2.08788 2.08786 2.11797 2.08855 2.09673 2.08373 2.09645 1.93139 1.96952 1.94778 1.95611 2.11640 2.09017 2.07654 1.98103 1.85942 1.93691 1.91773 1.90286 1.86184 2.07287 2.11428 2.09600 2.14612 2.07014 2.06692 2.04079 2.13112 2.11128 2.11342 2.10547 2.06429 2.13342 2.03319 2.11658 1.94367 1.93850 1.92359 1.87711 1.90985 1.86900 1.91598 1.97150 1.91165 1.88627 1.89031 1.88620 1.91437 1.97915 1.91652 1.88152 1.88588 1.88381 1.96058 1.93087 1.95972 1.86366 1.87960 1.86411 -0.00486 3.13787 -1.10149 3.06884 1.04865 2.96058 0.84772 -1.17247 0.98686 -1.11960 3.06026 -3.07962 1.09711 -1.00621 -3.06951 1.10931 -0.99954 0.98533 -1.11904 3.05529 -1.20357 0.87621 2.91091 1.95137 -2.25203 -0.21733 -3.13989 -0.00788 -0.01155 3.12046 3.13556 -0.00957 0.00701 -3.13811 0.00904 -3.13805 -3.12308 0.01302 2.96429 -1.22718 0.84125 -0.18701 1.90471 -2.31005 0.00042 -3.14124 -3.13765 0.00387 3.13956 -0.00321 -0.00196 3.13845 -2.08250 -0.00174 2.07902 1.05902 3.13978 -1.06264 3.13891 -0.00157 0.00268 -3.13779 0.00012 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00004 -0.00002 -0.00012 -0.00001 -0.00006 -0.00005 -0.00009 -0.00007 0.00001 -0.00017 0.00006 0.00002 -0.00014 -0.00008 -0.00002 -0.00001 -0.00005 0.00002 -0.00004 0.00002 -0.00011 -0.00006 -0.00006 -0.00002 -0.00005 -0.00001 -0.00002 -0.00021 0.00005 -0.00004 0.00015 0.00009 -0.00007 -0.00002 -0.00011 0.00004 -0.00007 0.00001 0.00001 0.00013 0.00000 -0.00002 0.00001 0.00007 -0.00014 0.00006 -0.00008 0.00012 -0.00004 -0.00005 0.00004 0.00001 -0.00004 -0.00003 0.00008 0.00001 0.00003 -0.00018 -0.00005 -0.00002 0.00021 -0.00003 0.00000 -0.00009 -0.00024 0.00036 0.00001 -0.00005 -0.00002 -0.00013 0.00007 0.00021 -0.00007 -0.00013 0.00003 0.00001 0.00007 0.00001 0.00001 -0.00016 -0.00015 0.00073 0.00075 0.00061 0.00051 0.00054 0.00039 0.00042 0.00074 0.00078 0.00053 0.00086 0.00090 0.00020 0.00016 0.00035 0.00004 -0.00001 0.00018 0.00022 0.00021 0.00038 0.00027 0.00025 0.00043 0.00012 0.00014 0.00007 0.00009 -0.00006 -0.00017 -0.00001 -0.00012 -0.00004 -0.00007 -0.00006 -0.00009 -0.00342 -0.00345 -0.00328 -0.00340 -0.00343 -0.00326 -0.00007 -0.00021 0.00004 -0.00010 0.00011 0.00010 0.00025 0.00024 -0.00009 -0.00007 -0.00002 -0.00024 -0.00021 -0.00017 -0.00005 -0.00004 -0.00003 -0.00002 0.00016 0.00001 0.00007 0.00001 0.00009 0.00009 -0.00002 0.00008 0.00002 -0.00001 0.00007 0.00002 0.00006 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00002 0.00005 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00015 -0.00018 -0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00011 -0.00004 -0.00014 0.00008 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00005 0.00000 -0.00005 0.00004 0.00001 0.00005 -0.00001 -0.00004 -0.00003 0.00003 0.00000 -0.00006 -0.00008 0.00011 -0.00001 -0.00006 0.00010 0.00011 0.00002 -0.00004 0.00001 -0.00004 -0.00005 0.00005 0.00002 0.00006 -0.00002 -0.00008 -0.00004 0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00005 0.00001 -0.00012 0.00027 0.00014 0.00023 0.00050 0.00038 0.00047 0.00092 0.00082 0.00091 0.00066 0.00056 0.00065 -0.00005 -0.00007 -0.00008 0.00027 0.00025 0.00024 -0.00010 -0.00004 0.00000 0.00005 0.00011 0.00016 0.00026 -0.00006 0.00010 -0.00022 -0.00027 -0.00014 -0.00012 0.00001 -0.00001 -0.00002 0.00030 0.00030 -0.00091 -0.00102 -0.00087 -0.00123 -0.00134 -0.00120 0.00005 0.00006 -0.00008 -0.00007 -0.00009 0.00005 -0.00010 0.00003 -0.00004 -0.00007 -0.00010 -0.00003 -0.00006 -0.00009 0.00006 -0.00006 0.00007 -0.00006 0.00021 0.00003 0.00006 -0.00002 0.00008 -0.00004 -0.00003 0.00002 -0.00003 -0.00010 0.00000 0.00003 -0.00011 0.00003 0.00003 -0.00012 -0.00008 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00006 -0.00010 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00005 -0.00013 -0.00011 0.00013 0.00011 -0.00008 -0.00004 0.00000 -0.00001 -0.00020 0.00009 0.00000 0.00013 -0.00003 -0.00001 0.00003 0.00012 -0.00018 0.00006 -0.00013 0.00016 -0.00003 0.00000 0.00003 -0.00003 -0.00007 0.00000 0.00008 -0.00005 -0.00005 -0.00007 -0.00006 -0.00007 0.00031 0.00007 0.00002 -0.00013 -0.00023 0.00032 -0.00004 0.00000 0.00000 -0.00007 0.00005 0.00013 -0.00010 -0.00010 0.00005 0.00005 0.00002 0.00002 -0.00004 -0.00015 -0.00027 0.00100 0.00089 0.00084 0.00102 0.00091 0.00086 0.00134 0.00156 0.00169 0.00120 0.00142 0.00155 0.00015 0.00008 0.00026 0.00031 0.00024 0.00042 0.00012 0.00017 0.00038 0.00032 0.00037 0.00058 0.00037 0.00007 0.00017 -0.00013 -0.00033 -0.00031 -0.00013 -0.00012 -0.00006 -0.00009 0.00024 0.00021 -0.00433 -0.00447 -0.00416 -0.00463 -0.00477 -0.00446 -0.00003 -0.00015 -0.00004 -0.00017 0.00002 0.00014 0.00015 0.00027 -0.00014 -0.00014 -0.00012 -0.00027 -0.00027 -0.00026 0.00001 -0.00011 0.00004 -0.00008 2.66649 1.86951 2.81753 2.78990 2.79013 2.87634 2.70123 2.67327 2.09438 2.11934 2.66886 2.86885 2.67430 2.07513 2.68423 2.87045 2.66681 2.06918 2.08481 2.09501 2.08699 2.08358 2.11876 2.08778 2.08780 2.11793 2.08854 2.09670 2.08371 2.09644 1.93134 1.96939 1.94767 1.95624 2.11651 2.09010 2.07650 1.98103 1.85941 1.93671 1.91782 1.90287 1.86197 2.07284 2.11427 2.09603 2.14624 2.06996 2.06698 2.04066 2.13128 2.11125 2.11342 2.10549 2.06426 2.13334 2.03318 2.11666 1.94362 1.93845 1.92352 1.87705 1.90977 1.86931 1.91606 1.97152 1.91153 1.88605 1.89063 1.88616 1.91437 1.97915 1.91645 1.88157 1.88601 1.88371 1.96048 1.93092 1.95977 1.86368 1.87961 1.86407 -0.00501 3.13760 -1.10049 3.06973 1.04949 2.96160 0.84863 -1.17161 0.98819 -1.11804 3.06196 -3.07843 1.09852 -1.00467 -3.06935 1.10939 -0.99928 0.98564 -1.11880 3.05572 -1.20346 0.87637 2.91129 1.95169 -2.25166 -0.21675 -3.13952 -0.00780 -0.01138 3.12033 3.13523 -0.00988 0.00688 -3.13823 0.00898 -3.13813 -3.12284 0.01323 2.95996 -1.23165 0.83710 -0.19164 1.89993 -2.31450 0.00039 -3.14140 -3.13769 0.00371 3.13958 -0.00307 -0.00182 3.13872 -2.08264 -0.00188 2.07890 1.05875 3.13951 -1.06290 3.13892 -0.00168 0.00272 -3.13787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.008010 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.883651e-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 R29 R30 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 30 4 11 12 4 5 6 14 15 8 10 7 16 9 13 9 17 18 19 20 21 22 23 24 25 26 27 28 29 1.4109 0.9893 1.4909 1.4764 1.4764 1.5221 1.4294 1.4146 1.1083 1.1216 1.4123 1.5181 1.4152 1.0981 1.4204 1.519 1.4113 1.095 1.1032 1.1086 1.1044 1.1026 1.1212 1.1049 1.1048 1.1208 1.1052 1.1095 1.1027 1.1094 -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 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 A50 A51 A52 9 4 4 11 4 4 5 2 2 2 3 3 14 3 3 8 3 3 7 6 6 9 5 5 9 1 1 7 5 5 5 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 7 7 7 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 30 11 12 12 5 6 6 3 14 15 14 15 15 8 10 10 7 16 16 9 13 13 9 17 17 7 8 8 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.6603 112.8451 111.5995 112.077 121.2605 119.7581 118.977 113.5047 106.5366 110.9769 109.8779 109.026 106.6755 118.7667 121.1391 120.0919 122.9635 118.6105 118.4257 116.9286 122.1041 120.9673 121.09 120.6344 118.2749 122.2358 116.493 121.2712 111.3639 111.068 110.2135 107.5503 109.4262 107.0857 109.7777 112.9584 109.5296 108.0754 108.3069 108.0714 109.6856 113.3971 109.8083 107.8031 108.053 107.9346 112.3328 110.6304 112.2837 106.7797 107.693 106.8054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 3 8 8 8 3 3 16 16 6 6 13 13 6 6 6 9 9 9 5 5 17 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 7 8 3 14 15 3 14 15 21 22 23 21 22 23 24 25 26 24 25 26 2 14 15 2 14 15 8 10 8 10 7 16 7 16 9 17 9 17 18 19 20 18 19 20 9 13 9 13 1 8 1 8 27 28 29 27 28 29 1 7 1 -0.2782 179.7865 -63.1104 175.8313 60.0832 169.6289 48.5706 -67.1774 56.5426 -64.1484 175.3402 -176.4494 62.8596 -57.6518 -175.8697 63.5586 -57.2696 56.4553 -64.1164 175.0555 -68.9598 50.203 166.7827 111.8055 -129.0318 -12.452 -179.9025 -0.4513 -0.6619 178.7893 179.6541 -0.5482 0.4019 -179.8004 0.518 -179.797 -178.9391 0.7459 169.8413 -70.3124 48.2001 -10.7147 109.1316 -132.3559 0.0239 -179.98 -179.7742 0.222 179.8837 -0.1841 -0.1125 179.8198 -119.3187 -0.0998 119.1192 60.6773 179.8961 -60.8849 179.8461 -0.0899 0.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,6,8,4,5,7,3,9,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s6;s5;s1s7s8;s5;s2;s2;s7;s4;s4;s6;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.337826 0.000000 4.140001 2.459045 0.000000 5.645585 1.462598 1.505664 0.000000 3.653871 3.296728 1.388693 2.513671 0.000000 3.665748 3.271872 1.389030 2.490019 2.416020 0.000000 2.396957 4.503709 2.405523 3.775869 2.789637 1.394871 0.000000 2.378943 4.521889 2.405395 3.791523 1.394802 2.789822 2.415966 0.000000 1.362437 5.015497 2.777642 4.283175 2.415914 2.416122 1.394945 1.394839 0.000000 4.868063 3.517704 2.513856 2.931069 1.493489 3.791699 4.282990 2.489601 3.775586 0.000000 6.217244 1.462374 2.887616 2.402571 3.920689 3.083842 4.218104 4.863671 4.986537 4.542120 0.000000 7.765237 1.462293 3.752160 2.402610 4.562543 4.563602 5.872108 5.871336 6.426938 4.484440 2.402520 0.000000 2.856486 5.622201 3.768428 4.980587 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2.820585 2.147008 4.124808 4.794248 3.252902 4.446232 1.094551 4.070288 3.796283 6.260613 2.497430 3.894700 4.875911 3.515845 1.755682 1.790219 0.000000 5.352405 2.132515 2.666512 2.781914 3.539820 2.643914 3.509396 4.225800 4.213053 4.376320 1.094103 3.360537 4.303459 3.778341 3.210509 2.655496 5.131943 5.154376 5.043648 4.021181 0.000000 6.490372 2.140618 3.190250 2.642672 4.442431 3.058385 4.263192 5.343876 5.270395 5.211258 1.096182 2.771228 4.857589 3.654206 2.453974 2.478754 6.347966 6.180432 5.561068 4.878833 1.793238 0.000000 7.069895 2.106370 3.921981 3.355015 4.826505 4.134257 5.178563 5.746497 5.897722 5.290402 1.097447 2.575515 5.913530 4.193800 3.645507 3.899981 6.595836 6.133858 5.832530 4.647365 1.731750 1.764318 0.000000 8.393877 2.113765 4.565255 3.362087 5.294309 5.316401 6.562304 6.544505 7.095621 5.158147 2.666905 1.095728 7.572377 3.623283 3.690055 5.186526 7.268436 6.057706 5.383369 4.317486 3.600334 3.168707 2.365627 0.000000 8.165916 2.133495 4.113749 2.701344 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6.248234 6.001767 7.741743 1.095033 6.347735 5.559074 3.434699 4.896486 6.656184 6.610018 6.874095 5.323236 5.774944 6.926917 8.460449 7.760116 8.269908 1.790214 1.761878 0.000000 0.969703 6.744184 4.586385 6.067101 4.350395 3.829302 2.442358 3.198179 1.935840 5.669819 6.443062 8.169069 2.346860 6.645975 6.375837 4.537668 3.556089 5.727616 6.252058 6.342820 5.555424 6.590781 7.286285 8.790525 8.476076 8.589285 2.211345 3.436915 2.215072 0.000000 1.4062854 0.4985606 0.3959464 -9.89843 -9.89745 -9.89650 -9.89603 -9.88834 -9.88498 -9.88306 -9.87336 -0.98404 -0.84389 -0.78229 -0.71902 -0.68706 -0.65824 -0.63415 -0.62445 -0.58807 -0.54997 -0.54528 -0.51550 -0.46895 -0.44344 -0.42221 -0.42151 -0.40501 -0.39452 -0.38548 -0.38112 -0.36663 -0.35356 -0.35095 -0.34252 -0.33970 -0.33526 -0.32975 -0.31649 -0.31272 -0.30628 -0.28371 -0.28202 -0.27468 -0.20763 -0.18232 -0.15897 -0.02077 -0.01039 0.03953 0.08205 0.09706 0.10764 0.10941 0.11294 0.12604 0.12899 0.13532 0.13953 0.14746 0.15329 0.15877 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0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,6,8,4,5,7,3,9,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s6;s5;s1s7s8;s5;s2;s2;s7;s4;s4;s6;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.506257 0.000000 4.238310 2.519898 0.000000 5.760386 1.490940 1.522110 0.000000 3.712737 3.214641 1.429446 2.572603 0.000000 3.734500 3.545548 1.414625 2.540754 2.450257 0.000000 2.479180 4.778380 2.486500 3.865028 2.877874 1.415236 0.000000 2.399768 4.506724 2.445607 3.853731 1.412302 2.794472 2.467860 0.000000 1.410936 5.142357 2.829335 4.351049 2.458592 2.416869 1.420416 1.411258 0.000000 4.936254 3.257431 2.567555 3.004376 1.518113 3.852808 4.395747 2.539538 3.844872 0.000000 6.507849 1.476365 3.035920 2.472190 3.846308 3.592037 4.701044 4.870641 5.226128 4.227213 0.000000 7.931053 1.476435 3.818363 2.454265 4.493788 4.834371 6.146319 5.856865 6.552434 4.223737 2.449091 0.000000 2.956651 6.015158 3.882334 5.105196 4.396889 2.568162 1.519044 3.860795 2.558423 5.914663 5.720324 7.337117 0.000000 6.225465 2.095689 2.166189 1.108312 2.814705 3.312453 4.540111 4.159035 4.849684 2.826493 3.394970 2.570047 5.834019 0.000000 6.211878 2.162880 2.165123 1.121560 3.471913 2.607074 4.018201 4.603371 4.816756 4.089038 2.757884 2.792809 5.005337 1.788753 0.000000 4.633681 3.708472 2.166719 2.719539 3.440425 1.098095 2.165233 3.892550 3.412479 4.731017 3.588672 4.825010 2.763973 3.566660 2.320439 0.000000 2.576694 5.276272 3.447415 4.751489 2.183930 3.889028 3.443787 1.094971 2.157457 2.756585 5.693124 6.570927 4.715432 4.925015 5.590047 4.987119 0.000000 4.890402 4.223908 3.478304 4.085379 2.177631 4.624747 4.898687 2.643609 4.051570 1.103244 5.061105 5.179026 6.388978 3.921535 5.166741 5.593550 2.403079 0.000000 5.535462 3.610672 2.961042 3.117595 2.178015 4.258200 4.899017 3.206456 4.439896 1.108633 4.817016 4.303603 6.390601 2.549150 4.119532 5.045244 3.416987 1.784333 0.000000 5.690442 2.553849 2.800792 2.803719 2.164008 4.157983 4.901786 3.327817 4.533611 1.104389 3.546485 3.409493 6.398313 2.724964 3.923006 4.894628 3.623573 1.802024 1.779940 0.000000 5.559840 2.120614 2.657117 2.699832 3.349466 3.000717 3.885191 4.128870 4.353257 4.007936 1.102598 3.400464 4.887561 3.714167 3.075158 3.175589 4.957761 4.728703 4.762775 3.516724 0.000000 6.998439 2.174389 3.510060 2.815905 4.588465 3.748993 4.927570 5.572047 5.713194 5.130125 1.121166 2.782639 5.724311 3.777541 2.633747 3.407078 6.491580 6.033437 5.609215 4.530993 1.799956 0.000000 7.249743 2.119187 4.001424 3.420908 4.589043 4.626488 5.639707 5.582490 6.036827 4.729551 1.104860 2.682290 6.652594 4.206078 3.781392 4.667416 6.283504 5.439014 5.381100 3.874269 1.789340 1.801733 0.000000 8.550589 2.121212 4.624514 3.410028 5.150627 5.641311 6.886908 6.465943 7.215893 4.740805 2.675418 1.104848 8.077684 3.582767 3.803047 5.665181 7.096174 5.564247 4.943942 3.765244 3.671543 3.102262 2.431833 0.000000 8.439926 2.179503 4.255937 2.795075 5.183995 5.039231 6.423937 6.517888 7.039463 5.122303 2.798870 1.120784 7.460375 2.979483 2.669686 4.783817 7.332641 6.136878 5.128345 4.413322 3.812583 2.667071 3.134813 1.798348 0.000000 8.150175 2.123040 4.046900 2.683882 4.532968 5.213466 6.500704 5.942511 6.779904 3.996292 3.402314 1.105215 7.777041 2.316866 3.147719 5.309039 6.567073 4.935656 3.818877 3.264786 4.226476 3.806319 3.670824 1.788579 1.800147 0.000000 2.973071 6.508044 4.542953 5.796789 4.926300 3.308563 2.195328 4.242512 2.906796 6.419862 6.014176 7.885177 1.109541 6.608397 5.763551 3.534027 4.979521 6.784566 7.035255 6.843952 5.071719 6.052612 6.833382 8.517801 8.053843 8.410698 0.000000 4.040377 5.962076 4.078501 5.044406 4.899595 2.664926 2.168798 4.636333 3.467471 6.395854 5.580244 7.174730 1.102661 5.830361 4.709529 2.398548 5.587497 7.010238 6.809899 6.765089 4.871547 5.370566 6.548324 7.941008 7.134602 7.682943 1.775766 0.000000 2.976532 6.843972 4.541188 5.792137 4.921943 3.306782 2.194608 4.240970 2.907330 6.408403 6.695908 8.134185 1.109396 6.380720 5.685524 3.533586 4.977466 6.820899 6.769348 7.030005 5.895920 6.709857 7.658194 8.937183 8.253224 8.471316 1.791658 1.775946 0.000000 0.989282 7.009593 4.715467 6.214473 4.440515 3.929479 2.532707 3.240420 1.988563 5.770019 6.881146 8.438698 2.453937 6.759474 6.512989 4.658362 3.549034 5.814463 6.346013 6.477902 5.909205 7.239499 7.661805 9.084297 8.846697 8.728342 2.320621 3.552760 2.329958 0.000000 1.4501175 0.4539262 0.3791638 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= 161 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5955 LenP2D= 20113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.272767299341 -558.368730309770 -0.095963010428 -558.544629535691 -0.175899225921 -558.551438418991 -0.006808883300 -558.562756698995 -0.011318280005 -558.563303201484 -0.000546502489 -558.563315935222 -0.000012733738 -558.563320106940 -0.000004171718 -558.563386621628 -0.000066514688 -558.563386697143 -0.000000075515 -558.563386831987 -0.000000134845 -558.563386903856 -0.000000071869 -558.563386909865 -0.000000006009 -558.563386909965 -0.000000000100 -558.563386909992 -0.000000000026 -558.563386909989 0.000000000003 -558.563386910 16 5.566729219788e+02 -2.927418317727e+03 9.986083141647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79759754e-01 -9.07643513e-01 -3.21180069e-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 29 30 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 1 1 0.025365046 0.019981140 0.009673715 -0.003772240 0.003607245 0.007176386 -0.025733897 -0.008636440 -0.011833873 0.007212834 0.006977875 -0.005884528 0.006622611 0.016130855 0.006924987 0.008253437 0.003257251 -0.001609348 -0.005531893 -0.022367175 -0.005222931 0.008068115 0.006911017 0.003371260 -0.017308206 0.003343748 -0.003231082 -0.001108169 0.008981010 0.004250280 -0.004743484 0.000659238 0.020351302 -0.005082156 0.008309058 0.006020281 0.003680882 -0.003915445 0.000027630 -0.004697183 0.006286230 0.002077994 -0.001325783 -0.012797113 -0.008725399 -0.002105499 -0.004519652 -0.001679615 0.002900000 0.003818387 0.001464187 0.004017430 0.003653489 0.001032874 -0.005860492 0.003443701 -0.005667417 -0.007704571 -0.001487705 0.000314249 0.007008396 0.001412982 -0.003141053 0.001979186 -0.011200882 -0.009753898 -0.006772928 0.000033564 0.002579221 -0.002329718 -0.002350015 0.005141841 -0.005038486 -0.010167744 -0.010387302 0.000036884 0.005373045 -0.003725889 0.006809312 -0.005174690 0.006631601 -0.002153421 -0.002522783 -0.001021850 0.009355241 -0.002885874 -0.004605999 0.009958749 -0.014154320 -0.000547624 0.025733897 0.008227964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.579664150858 -558.579681187252 -0.000017036393 -558.579681047885 0.000000139367 -558.579681235735 -0.000000187850 -558.579681237844 -0.000000002109 -558.579681238650 -0.000000000806 -558.579681238708 -0.000000000058 -558.579681238702 0.000000000007 -558.579681239 8 5.556892087234e+02 -2.894239396256e+03 9.826727711037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 V V V V -18.784807 -13.985848 -9.955707 -9.916807 -9.909485 -9.907395 -9.905765 -9.903997 -9.901576 -9.897143 -9.896697 -9.889564 -9.874417 -0.961623 -0.831238 -0.772124 -0.710379 -0.681735 -0.650691 -0.630606 -0.620903 -0.585507 -0.542618 -0.537437 -0.508995 -0.461547 -0.436290 -0.417838 -0.416338 -0.400207 -0.385206 -0.380491 -0.375494 -0.357049 -0.355086 -0.348047 -0.339728 -0.333996 -0.329853 -0.327229 -0.318052 -0.315637 -0.308061 -0.290814 -0.282839 -0.269459 -0.207564 -0.183439 -0.157480 -0.025010 -0.020771 0.032228 0.075586 0.093642 0.100046 0.107497 0.111701 0.118686 0.121340 0.128252 0.135616 0.145833 0.150918 0.154152 0.159573 0.162274 0.169180 0.175347 0.180372 0.181245 0.193766 0.200363 0.208109 0.214218 0.219584 0.230333 0.241984 0.246216 0.263841 0.265191 0.277259 0.292173 0.297534 0.302390 0.313354 0.324103 0.325422 0.339125 0.349314 0.356070 0.365491 0.376295 0.379917 0.388082 0.401523 0.403378 0.407302 0.418683 0.428881 0.439919 0.448416 0.459254 0.465152 0.492054 0.509493 0.522591 0.534440 0.557570 0.571618 0.599133 0.618522 0.640527 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|29 H 1S|2S|30 H 1S|2S 1.13231 0.85944 0.94817 0.89806 1.00812 1.15281 1.29285 0.25393 0.36645 0.51693 1.15942 0.83092 0.83472 0.72542 0.89977 1.12938 0.97304 0.07885 0.30039 0.15603 1.17435 0.81391 0.74931 0.41023 0.88962 0.89698 0.80963 -0.11600 -0.16732 0.14809 1.17433 0.81409 0.72724 0.71133 0.85760 0.94373 0.83521 0.07639 0.27159 0.12306 1.17443 0.81388 0.75638 0.42129 0.90374 0.89243 0.77168 -0.09881 -0.13386 0.14285 1.17439 0.81394 0.75076 0.55585 0.90736 0.91670 0.78894 0.18842 0.25941 0.27006 1.17432 0.81403 0.74514 0.38381 0.90582 0.87400 0.82576 -0.08676 -0.14561 0.17808 1.17432 0.81402 0.74723 0.54978 0.91113 0.91076 0.81633 0.14353 0.23198 0.25864 1.17446 0.81390 0.76962 0.37331 0.76006 0.94871 0.81976 0.02690 0.01943 0.17188 1.17418 0.81427 0.72172 0.74081 0.92885 0.88728 0.92018 0.23462 0.18660 0.23471 1.17429 0.81434 0.73314 0.69166 0.95452 0.84489 0.87648 0.23110 0.13988 0.16045 1.17430 0.81433 0.73487 0.68063 0.80678 0.93540 0.93047 0.10204 0.21991 0.21702 1.17419 0.81433 0.71944 0.74363 0.91361 0.89777 0.91967 0.24463 0.21085 0.22524 0.51477 0.27649 0.51238 0.28873 0.51732 0.24464 0.51253 0.23384 0.51256 0.26255 0.50793 0.27209 0.50261 0.22465 0.51242 0.23506 0.50843 0.31136 0.51352 0.26714 0.51320 0.26247 0.50874 0.30402 0.51375 0.26223 0.50741 0.26253 0.51019 0.24120 0.50735 0.26134 0.48537 0.15154 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 29 30 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 H H -0.429061 -0.087942 0.391199 -0.534573 0.355993 -0.625843 0.331414 -0.557712 0.121969 -0.843224 -0.620745 -0.615761 -0.863351 0.208744 0.198891 0.238047 0.253633 0.224889 0.219986 0.272732 0.252518 0.180213 0.219342 0.224323 0.187239 0.224021 0.230057 0.248609 0.231312 0.363084 0.00000 -1.89872635e-01 -8.95197409e-01 -3.25346859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4826 -2.2754 -0.8269 2.4686 -71.6062 -75.5310 -81.7429 -7.0877 -0.0586 -0.2359 4.6871 0.7624 -5.4495 -7.0877 -0.0586 -0.2359 31.2735 14.8321 3.7409 11.6067 -30.0538 -4.1264 0.2159 2.9094 -1.2793 2.1817 -2649.5645 -890.9689 -295.8196 -75.6263 -12.5397 56.2179 -17.3494 8.5860 -42.9779 -633.3726 -523.6158 -196.6625 -34.2368 15.9480 14.1484 0 -558.5796812 6.203E-9 3.034E-5 3.4847696,0.5668208,-4.0515903,-5.2695273,-0.0435656,-0.1753983 C01 [X(C11H17N1O1)] -0.1898726 -0.8951974 -0.3253469 @ 0.000111180 0.000024577 0.000027524 -0.000022659 0.000011215 0.000050661 -0.000023389 -0.000005374 0.000013137 0.000036475 -0.000034338 -0.000082765 -0.000001318 -0.000001425 0.000018892 0.000054024 0.000038028 0.000019074 0.000017185 -0.000070042 -0.000027818 0.000017981 -0.000013739 -0.000009822 -0.000158213 0.000013696 -0.000037267 0.000007919 0.000025275 0.000004854 0.000024254 0.000043452 0.000049705 -0.000045308 0.000006363 0.000008419 -0.000016588 0.000026324 0.000006457 -0.000004399 -0.000003409 0.000011580 -0.000016171 0.000023278 0.000043226 -0.000020018 0.000000412 -0.000001611 0.000004144 -0.000008806 -0.000006816 -0.000003628 -0.000012460 -0.000004167 0.000008401 -0.000000268 0.000005838 -0.000004674 -0.000011045 -0.000009705 -0.000000869 -0.000016752 -0.000009754 0.000018859 -0.000020502 -0.000000682 -0.000005680 -0.000006816 -0.000043248 0.000015801 -0.000002068 -0.000008288 0.000001715 0.000018672 0.000009857 0.000004530 -0.000011687 -0.000001588 -0.000008044 0.000007473 -0.000010194 0.000009271 0.000002820 -0.000003271 -0.000005497 -0.000009899 -0.000005875 0.000004716 -0.000012956 -0.000006350 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,6,8,4,5,7,3,9,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s6;s5;s1s7s8;s5;s2;s2;s7;s4;s4;s6;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000170640 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:10,13,11,12,6,8,4,5,7,3,9,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s6;s5;s1s7s8;s5;s2;s2;s7;s4;s4;s6;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3989.inp" -scrdir="/scratch/" chk=000170640-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 000170640 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 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 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 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 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 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| 0.000183 0.000047 0.014289 0.004217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.2977300105 164 380 164 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 30 30 30 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 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,6,8,4,5,7,3,9,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s6;s5;s1s7s8;s5;s2;s2;s7;s4;s4;s6;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.506256 0.000000 4.238310 2.519898 0.000000 5.760386 1.490940 1.522110 0.000000 3.712737 3.214640 1.429446 2.572603 0.000000 3.734500 3.545548 1.414625 2.540755 2.450257 0.000000 2.479180 4.778380 2.486501 3.865029 2.877875 1.415236 0.000000 2.399768 4.506723 2.445606 3.853731 1.412302 2.794472 2.467861 0.000000 1.410935 5.142357 2.829336 4.351050 2.458593 2.416869 1.420416 1.411259 0.000000 4.936254 3.257431 2.567555 3.004377 1.518113 3.852808 4.395748 2.539538 3.844872 0.000000 6.507849 1.476364 3.035920 2.472190 3.846307 3.592037 4.701045 4.870641 5.226128 4.227214 0.000000 7.931052 1.476435 3.818363 2.454264 4.493788 4.834370 6.146319 5.856865 6.552434 4.223737 2.449091 0.000000 2.956651 6.015158 3.882334 5.105196 4.396889 2.568162 1.519043 3.860795 2.558423 5.914663 5.720324 7.337116 0.000000 6.225465 2.095690 2.166190 1.108313 2.814706 3.312453 4.540112 4.159035 4.849685 2.826494 3.394970 2.570046 5.834020 0.000000 6.211878 2.162881 2.165123 1.121560 3.471913 2.607073 4.018201 4.603370 4.816756 4.089038 2.757884 2.792809 5.005336 1.788753 0.000000 4.633680 3.708472 2.166718 2.719539 3.440424 1.098095 2.165232 3.892550 3.412479 4.731017 3.588672 4.825010 2.763972 3.566660 2.320439 0.000000 2.576694 5.276272 3.447415 4.751489 2.183930 3.889028 3.443787 1.094971 2.157458 2.756585 5.693124 6.570927 4.715432 4.925015 5.590046 4.987118 0.000000 4.890402 4.223908 3.478304 4.085379 2.177631 4.624747 4.898688 2.643609 4.051570 1.103243 5.061105 5.179026 6.388978 3.921535 5.166741 5.593550 2.403079 0.000000 5.535462 3.610672 2.961043 3.117595 2.178016 4.258200 4.899018 3.206456 4.439897 1.108634 4.817016 4.303603 6.390601 2.549150 4.119532 5.045244 3.416987 1.784333 0.000000 5.690442 2.553849 2.800792 2.803720 2.164008 4.157983 4.901787 3.327816 4.533612 1.104390 3.546484 3.409492 6.398313 2.724964 3.923006 4.894628 3.623573 1.802024 1.779941 0.000000 5.559840 2.120614 2.657117 2.699832 3.349466 3.000717 3.885192 4.128870 4.353258 4.007937 1.102598 3.400464 4.887561 3.714167 3.075159 3.175589 4.957761 4.728703 4.762776 3.516723 0.000000 6.998438 2.174388 3.510060 2.815905 4.588464 3.748993 4.927569 5.572046 5.713193 5.130125 1.121165 2.782639 5.724310 3.777540 2.633748 3.407078 6.491580 6.033436 5.609215 4.530993 1.799955 0.000000 7.249742 2.119187 4.001424 3.420908 4.589042 4.626488 5.639707 5.582490 6.036826 4.729551 1.104860 2.682290 6.652593 4.206078 3.781392 4.667416 6.283504 5.439013 5.381100 3.874269 1.789339 1.801732 0.000000 8.550589 2.121212 4.624514 3.410028 5.150626 5.641311 6.886909 6.465943 7.215894 4.740805 2.675418 1.104848 8.077684 3.582767 3.803048 5.665181 7.096174 5.564247 4.943943 3.765244 3.671544 3.102262 2.431834 0.000000 8.439926 2.179504 4.255938 2.795075 5.183994 5.039231 6.423938 6.517888 7.039463 5.122303 2.798869 1.120784 7.460375 2.979483 2.669687 4.783817 7.332641 6.136878 5.128345 4.413322 3.812583 2.667072 3.134813 1.798347 0.000000 8.150175 2.123041 4.046901 2.683882 4.532969 5.213466 6.500704 5.942511 6.779905 3.996292 3.402314 1.105215 7.777041 2.316866 3.147720 5.309039 6.567073 4.935656 3.818877 3.264786 4.226476 3.806319 3.670824 1.788579 1.800147 0.000000 2.973072 6.508043 4.542953 5.796789 4.926301 3.308563 2.195327 4.242512 2.906796 6.419862 6.014177 7.885177 1.109541 6.608398 5.763551 3.534027 4.979522 6.784566 7.035255 6.843953 5.071720 6.052611 6.833381 8.517801 8.053843 8.410698 0.000000 4.040377 5.962076 4.078501 5.044406 4.899595 2.664926 2.168798 4.636333 3.467470 6.395854 5.580244 7.174730 1.102661 5.830361 4.709529 2.398548 5.587497 7.010238 6.809899 6.765089 4.871548 5.370566 6.548324 7.941008 7.134603 7.682944 1.775766 0.000000 2.976532 6.843972 4.541188 5.792138 4.921943 3.306783 2.194607 4.240970 2.907330 6.408403 6.695909 8.134185 1.109397 6.380720 5.685523 3.533586 4.977466 6.820900 6.769348 7.030006 5.895920 6.709857 7.658194 8.937184 8.253225 8.471317 1.791657 1.775946 0.000000 0.989283 7.009593 4.715467 6.214473 4.440515 3.929479 2.532706 3.240420 1.988562 5.770019 6.881146 8.438697 2.453937 6.759474 6.512988 4.658361 3.549034 5.814463 6.346013 6.477902 5.909205 7.239498 7.661804 9.084297 8.846697 8.728342 2.320621 3.552760 2.329957 0.000000 C11H17NO 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 0 0 162.12379999999996 AuxInfo=1/0/N:10,13,11,12,6,8,4,5,7,3,9,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s6;s5;s1s7s8;s5;s2;s2;s7;s4;s4;s6;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4501174 0.4539263 0.3791638 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= 6328 NPrTT= 31699 LenC2= 5955 LenP2D= 20113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.313575539491 -558.399671591204 -0.086096051713 -558.562159271030 -0.162487679826 -558.567806786827 -0.005647515797 -558.579038167885 -0.011231381058 -558.579725446326 -0.000687278441 -558.579741943348 -0.000016497022 -558.579746956830 -0.000005013482 -558.579683076634 0.000063880196 -558.579683156909 -0.000000080275 -558.579683323123 -0.000000166214 -558.579683420816 -0.000000097693 -558.579683427431 -0.000000006615 -558.579683427640 -0.000000000209 -558.579683427647 -0.000000000007 -558.579683427651 -0.000000000005 -558.579683428 16 5.556891217194e+02 -2.894238991473e+03 9.826724563158e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791968. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.72D+02 9.02D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 8.26D+01 1.69D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 1.80D-01 4.92D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 3.18D-05 4.98D-04. 45 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 3.70D-09 8.70D-06. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 2.83D-13 4.77D-08. 2 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 4.15D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.265 -7.772 133.508 8.531 5.214 87.162 287.208 -9.640 246.771 27.091 19.935 143.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1401.100S Wed Sep 6 06:07:02 2017 -18.78481 -13.98584 -9.95572 -9.91681 -9.90950 -9.90739 -9.90578 -9.90400 -9.90157 -9.89716 -9.89671 -9.88958 -9.87442 -0.96163 -0.83123 -0.77213 -0.71038 -0.68174 -0.65069 -0.63060 -0.62091 -0.58551 -0.54262 -0.53744 -0.50900 -0.46155 -0.43629 -0.41784 -0.41634 -0.40020 -0.38521 -0.38049 -0.37550 -0.35705 -0.35509 -0.34805 -0.33973 -0.33400 -0.32986 -0.32723 -0.31805 -0.31564 -0.30806 -0.29082 -0.28284 -0.26947 -0.20757 -0.18345 -0.15747 -0.02502 -0.02079 0.03222 0.07559 0.09364 0.10005 0.10749 0.11170 0.11869 0.12135 0.12824 0.13561 0.14583 0.15091 0.15415 0.15957 0.16227 0.16917 0.17533 0.18037 0.18125 0.19376 0.20035 0.20812 0.21420 0.21959 0.23033 0.24198 0.24622 0.26383 0.26515 0.27725 0.29216 0.29752 0.30241 0.31335 0.32410 0.32541 0.33911 0.34931 0.35605 0.36548 0.37628 0.37991 0.38807 0.40151 0.40337 0.40728 0.41867 0.42887 0.43991 0.44837 0.45925 0.46512 0.49201 0.50949 0.52259 0.53447 0.55757 0.57161 0.59913 0.61852 0.64053 0.68093 0.70847 0.72355 0.73149 0.74940 0.77558 0.81209 0.84684 0.85870 0.87207 0.90219 0.92960 0.95102 0.95763 0.96162 0.98769 0.99966 1.02348 1.03691 1.05516 1.05984 1.06272 1.09237 1.12213 1.13246 1.13817 1.13993 1.16129 1.17268 1.18039 1.20768 1.23300 1.27320 1.31141 1.33494 1.40420 1.44259 1.52611 1.73264 22.32261 22.52865 22.55224 22.60276 22.60489 22.63116 22.65598 22.66753 22.70348 22.72395 22.81990 31.52538 41.52871 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 29 30 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 H H -0.429049 -0.087944 0.390885 -0.534366 0.356016 -0.625694 0.331243 -0.557651 0.122053 -0.843145 -0.620673 -0.615849 -0.863326 0.208734 0.198831 0.238003 0.253616 0.224881 0.219976 0.272692 0.252522 0.180217 0.219333 0.224337 0.187239 0.224032 0.230065 0.248616 0.231316 0.363089 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 -0.065960 -0.087944 0.390885 -0.126802 0.356016 -0.387692 0.331243 -0.304035 0.122053 -0.125595 0.031399 0.019759 -0.153328 0.00000 -1.37933606e-01 -9.34993632e-01 -2.23667569e-01 1.72264554e+02 -7.77184950e+00 1.33508395e+02 8.53119932e+00 5.21378101e+00 8.71615415e+01 -10.5493 -0.0010 -0.0009 -0.0005 6.2780 9.1300 54.6070 63.2086 78.9261 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 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|A|A|A|A|A|A 54.5872 63.1909 78.9152 127.3952 134.3047 145.6169 199.0866 230.3866 241.9054 252.1305 264.8913 287.2964 298.8432 300.8517 315.4306 352.4190 371.1945 430.5864 447.7038 461.8414 520.0777 562.5961 621.0224 697.5029 726.8939 748.8345 798.4023 820.7794 877.3975 895.7582 961.1997 988.6385 1009.3493 1020.1806 1034.7404 1041.1583 1050.8938 1081.2379 1091.3475 1130.1610 1142.7101 1166.0108 1191.9683 1208.9039 1248.6848 1258.4635 1280.1396 1312.9823 1355.7390 1381.7075 1392.2953 1394.1104 1416.1807 1426.1505 1440.6539 1457.8349 1459.2132 1462.8933 1472.5604 1475.9360 1476.5661 1478.8747 1486.6709 1491.3930 1502.8401 1584.1343 1640.4162 2832.5275 2839.5935 2857.3163 2950.0602 2965.4660 2994.7031 3014.8132 3016.6835 3027.2673 3047.3517 3074.0405 3082.4967 3088.4880 3090.3442 3106.9018 3150.1576 3580.5968 2.8244 3.3787 3.4577 2.7202 1.0384 1.0842 3.6525 1.2635 1.1444 1.7895 2.5581 2.1583 2.3617 2.0619 2.9977 1.9722 3.4183 2.9056 3.3879 2.8193 3.5251 4.0690 4.5134 3.9754 4.7809 4.2075 3.4545 3.3423 1.4144 1.4295 1.6199 1.6380 1.8558 1.7839 1.5417 1.5043 1.5399 3.2341 1.3801 1.4051 1.3786 1.8806 2.4474 2.0559 2.1268 1.6552 1.4357 3.6405 1.5017 4.7769 1.2599 1.2804 1.1456 2.5807 1.2105 1.0596 1.0495 1.0769 1.0726 1.0751 1.0472 1.1000 1.0650 1.2282 2.9040 6.3589 6.8891 1.0697 1.0575 1.0586 1.0399 1.0396 1.0864 1.0718 1.0979 1.0721 1.0930 1.1010 1.0944 1.1002 1.1001 1.0909 1.0917 1.0655 0.0050 0.0079 0.0127 0.0260 0.0110 0.0135 0.0853 0.0395 0.0395 0.0670 0.1058 0.1050 0.1243 0.1100 0.1757 0.1443 0.2775 0.3174 0.4001 0.3543 0.5618 0.7588 1.0256 1.1395 1.4883 1.3901 1.2974 1.3266 0.6415 0.6758 0.8818 0.9433 1.1140 1.0939 0.9725 0.9608 1.0020 2.2277 0.9685 1.0574 1.0606 1.5064 2.0487 1.7702 1.9538 1.5445 1.3862 3.6977 1.6262 5.3731 1.4390 1.4662 1.3537 3.0925 1.4803 1.3269 1.3167 1.3579 1.3704 1.3798 1.3451 1.4174 1.3869 1.6096 3.8644 9.4019 10.9224 5.0565 5.0241 5.0922 5.3321 5.3867 5.7407 5.7395 5.8867 5.7887 5.9804 6.1299 6.1268 6.1832 6.1902 6.2040 6.3830 8.0482 0.1413 0.3175 0.2740 1.1398 0.0557 0.1379 1.0647 2.8210 0.2285 31.6820 0.7627 9.8018 46.1007 49.9856 1.8408 11.7891 3.1314 1.2653 4.2967 6.2477 7.9892 1.0793 0.7738 2.0054 1.6247 5.4074 9.8677 23.2410 10.0966 22.4507 1.9204 51.3082 5.1263 27.0851 16.8562 3.0674 16.8152 84.3374 5.7235 4.6468 94.6772 3.9397 15.1227 64.9570 12.8099 6.2727 11.4426 6.6798 26.7634 6.1825 26.0399 0.3981 3.7561 2.2276 7.0079 9.2562 12.0700 7.3709 23.5338 25.1342 11.6890 1.8412 14.8411 22.0318 64.1895 41.5357 22.1220 53.0229 65.3692 262.8509 49.2536 32.5887 28.8435 44.5127 25.5409 37.2418 19.7406 34.3789 11.7816 14.6332 28.3812 18.6359 6.9818 33.2226 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 1 1 0.01 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