Gaussian 09 GINC-KIMIK2022 CBGUSER 000034629 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:8,5,6,4,9,7,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:18O1O1NCCCC3CC3HHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s6;s4;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21131.inp" -scrdir="/scratch/" chk=000034629.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 000034629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 7 9 7 9 18 5 7 8 10 6 11 12 9 13 14 15 16 17 1.2308 1.2307 1.3935 1.3908 1.0165 1.5259 1.522 1.5261 1.0978 1.519 1.0977 1.096 1.5092 1.0954 1.0958 1.0949 1.0953 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 5 5 5 7 7 8 4 4 4 6 6 11 5 5 5 9 9 13 1 1 3 4 4 4 15 15 16 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 18 18 7 8 10 8 10 10 6 11 12 11 12 12 9 13 14 13 14 14 3 4 4 15 16 17 16 17 17 3 6 6 128.4719 115.7446 115.7692 110.1479 110.813 109.499 111.0636 106.8276 108.3812 109.5276 110.244 110.4775 109.6903 109.4424 107.4289 111.6725 109.5512 110.8422 108.478 108.0619 108.1343 122.258 122.6248 115.0475 110.9216 110.9869 111.2427 107.762 108.246 107.5316 122.9254 121.4209 115.6028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 7 7 18 18 7 7 7 8 8 8 10 10 10 5 5 8 8 10 10 5 5 5 7 7 7 10 10 10 4 4 4 11 11 11 12 12 12 5 5 13 13 14 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 1 4 1 4 2 6 2 6 6 11 12 6 11 12 6 11 12 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 9 13 14 9 13 14 9 13 14 2 3 2 3 2 3 -178.7903 4.1746 -0.2396 -177.2747 -178.6928 -1.2577 2.7569 -179.8081 59.236 -61.5501 179.8624 -177.464 61.7499 -56.8376 -57.9604 -178.7465 62.666 149.9135 -33.0635 26.7599 -156.2171 -91.243 85.78 57.2049 176.9703 -63.342 179.9754 -60.2591 59.4286 -62.9675 56.798 176.4857 -56.8765 -177.0778 63.6728 64.2451 -55.9562 -175.2057 -178.13 61.6687 -57.5808 -154.6283 27.8947 -33.7995 148.7235 83.2108 -94.2663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2555 LenP2D= 9545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.58D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00649 0.00754 0.01206 0.01794 0.02483 0.02706 0.03486 0.03937 0.04583 0.04960 0.05169 0.05606 0.05649 0.05756 0.06524 0.08250 0.08858 0.09602 0.11852 0.15033 0.15848 0.16002 0.16010 0.16329 0.19018 0.20923 0.23293 0.24227 0.25017 0.28700 0.29440 0.29553 0.30988 0.31423 0.33820 0.34074 0.34095 0.34161 0.34205 0.34235 0.34252 0.35508 0.43409 0.45023 0.46329 0.81433 0.90773 RFO step: Lambda=-1.73352316D-07. 1 2 0.00067430 0.00000038 0.00000181 0.00000179 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.37925 2.37840 2.67618 2.67264 1.94317 2.92634 2.90038 2.91408 2.10298 2.91466 2.09262 2.08831 2.87897 2.08415 2.09594 2.08718 2.08253 2.08808 2.24316 2.01785 2.02208 1.93654 1.97232 1.88349 1.93264 1.84142 1.89145 1.94614 1.90791 1.90618 1.91942 1.91692 1.86546 1.96685 1.95879 1.92484 1.87277 1.87551 1.85982 2.08568 2.17036 2.02702 1.92457 1.93329 1.93416 1.90134 1.89043 1.87878 2.09762 2.16931 2.01622 3.13661 0.01117 0.01023 -3.11521 -3.11758 0.01495 0.00877 3.14130 0.94353 -1.18253 3.06527 3.12624 1.00018 -1.03521 -1.06586 3.09127 1.05588 2.66765 -0.49097 0.46278 -2.69585 -1.58011 1.54446 1.09216 -3.08493 -1.00083 -3.00621 -0.90012 1.18398 -0.99435 1.11174 -3.08735 -0.93178 -3.04843 1.16407 1.18761 -0.92904 -2.99973 -3.04727 1.11926 -0.95143 -2.70198 0.44910 -0.53707 2.61400 1.45717 -1.67494 0.00000 0.00005 0.00005 0.00006 0.00006 -0.00003 0.00012 0.00001 0.00001 0.00004 0.00008 -0.00002 0.00012 0.00000 0.00003 0.00006 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00008 0.00008 0.00008 0.00012 0.00006 -0.00017 0.00008 0.00007 0.00016 -0.00002 0.00019 0.00003 0.00007 0.00010 0.00005 0.00009 0.00006 -0.00006 -0.00001 -0.00006 -0.00001 0.00029 -0.00026 -0.00002 0.00007 -0.00008 0.00013 0.00006 -0.00005 -0.00008 0.00003 -0.00018 0.00005 0.00006 -0.00003 0.00002 0.00009 0.00007 0.00002 -0.00011 -0.00021 -0.00009 0.00006 0.00006 0.00012 0.00007 -0.00003 0.00005 -0.00003 0.00024 -0.00033 0.00041 -0.00016 0.00027 0.00030 0.00009 0.00013 0.00040 0.00043 0.00029 0.00001 0.00004 -0.00010 0.00029 0.00032 0.00018 -0.00062 -0.00001 -0.00037 0.00023 -0.00031 0.00029 -0.00002 -0.00014 -0.00006 -0.00030 -0.00042 -0.00035 -0.00043 -0.00055 -0.00048 -0.00037 -0.00024 -0.00042 -0.00030 -0.00016 -0.00034 -0.00034 -0.00021 -0.00039 0.00009 0.00005 0.00002 -0.00002 0.00012 0.00008 -0.00006 -0.00002 0.00004 0.00007 0.00005 -0.00030 0.00047 0.00028 -0.00008 0.00008 0.00006 -0.00003 0.00023 -0.00001 -0.00001 0.00008 -0.00004 -0.00007 0.00004 0.00007 -0.00012 -0.00022 0.00011 -0.00008 0.00015 -0.00003 0.00006 0.00004 -0.00015 0.00008 -0.00006 -0.00005 0.00016 -0.00033 0.00011 0.00006 -0.00012 0.00001 0.00030 -0.00011 0.00014 -0.00002 0.00015 -0.00009 0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00013 -0.00011 -0.00131 -0.00191 -0.00003 -0.00063 0.00103 0.00138 -0.00025 0.00010 0.00041 0.00057 0.00042 0.00052 0.00068 0.00054 0.00061 0.00076 0.00062 0.00031 0.00094 0.00022 0.00084 0.00009 0.00072 -0.00002 -0.00005 -0.00008 -0.00010 -0.00014 -0.00017 -0.00002 -0.00006 -0.00009 -0.00092 -0.00060 -0.00109 -0.00113 -0.00081 -0.00130 -0.00101 -0.00069 -0.00118 0.00034 -0.00002 0.00018 -0.00019 0.00047 0.00010 -0.00004 0.00003 0.00012 0.00015 0.00013 -0.00019 0.00052 0.00010 0.00000 0.00014 0.00023 -0.00005 0.00041 0.00001 0.00006 0.00018 0.00001 0.00003 0.00010 0.00001 -0.00013 -0.00027 0.00010 0.00021 -0.00011 -0.00005 0.00013 -0.00004 -0.00003 0.00014 -0.00011 -0.00014 0.00018 -0.00051 0.00016 0.00012 -0.00015 0.00003 0.00039 -0.00003 0.00017 -0.00012 -0.00006 -0.00017 0.00007 -0.00001 0.00009 0.00009 -0.00005 0.00019 -0.00014 -0.00108 -0.00224 0.00038 -0.00079 0.00130 0.00169 -0.00016 0.00023 0.00082 0.00100 0.00072 0.00053 0.00072 0.00044 0.00090 0.00109 0.00080 -0.00031 0.00092 -0.00015 0.00107 -0.00022 0.00101 -0.00003 -0.00019 -0.00015 -0.00040 -0.00056 -0.00052 -0.00045 -0.00061 -0.00057 -0.00129 -0.00084 -0.00150 -0.00143 -0.00097 -0.00164 -0.00135 -0.00090 -0.00157 0.00043 0.00003 0.00019 -0.00021 0.00058 0.00018 2.37921 2.37843 2.67630 2.67279 1.94330 2.92616 2.90090 2.91418 2.10298 2.91481 2.09285 2.08826 2.87939 2.08416 2.09600 2.08736 2.08254 2.08811 2.24326 2.01786 2.02196 1.93626 1.97242 1.88370 1.93253 1.84136 1.89158 1.94610 1.90788 1.90632 1.91931 1.91678 1.86564 1.96634 1.95895 1.92496 1.87262 1.87555 1.86020 2.08565 2.17054 2.02689 1.92451 1.93312 1.93423 1.90134 1.89051 1.87886 2.09757 2.16950 2.01608 3.13553 0.00893 0.01061 -3.11600 -3.11628 0.01664 0.00862 3.14153 0.94435 -1.18153 3.06599 3.12677 1.00090 -1.03477 -1.06496 3.09236 1.05668 2.66734 -0.49005 0.46262 -2.69477 -1.58033 1.54547 1.09213 -3.08513 -1.00098 -3.00661 -0.90068 1.18346 -0.99480 1.11113 -3.08791 -0.93307 -3.04927 1.16257 1.18618 -0.93002 -3.00137 -3.04863 1.11836 -0.95299 -2.70154 0.44913 -0.53688 2.61379 1.45776 -1.67476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000028 0.002887 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.077267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 7 9 7 9 18 5 7 8 10 6 11 12 9 13 14 15 16 17 1.259 1.2586 1.4162 1.4143 1.0283 1.5486 1.5348 1.5421 1.1128 1.5424 1.1074 1.1051 1.5235 1.1029 1.1091 1.1045 1.102 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 7 9 5 5 5 7 7 8 4 4 4 6 6 11 5 5 5 9 9 13 1 1 3 4 4 4 15 15 16 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 18 18 7 8 10 8 10 10 6 11 12 11 12 12 9 13 14 13 14 14 3 4 4 15 16 17 16 17 17 3 6 6 128.5237 115.6142 115.8569 110.9555 113.0057 107.9158 110.732 105.5054 108.372 111.5056 109.315 109.2159 109.9747 109.8314 106.8829 112.6922 112.2306 110.2853 107.302 107.4589 106.5597 119.5008 124.3526 116.1395 110.2696 110.7692 110.8192 108.939 108.3134 107.6461 120.1845 124.2923 115.5209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 18 7 7 18 18 7 7 7 8 8 8 10 10 10 5 5 8 8 10 10 5 5 5 7 7 7 10 10 10 4 4 4 11 11 11 12 12 12 5 5 13 13 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 1 4 1 4 2 6 2 6 6 11 12 6 11 12 6 11 12 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 9 13 14 9 13 14 9 13 14 2 3 2 3 2 179.7146 0.64 0.586 -178.4885 -178.6241 0.8567 0.5026 179.9835 54.0603 -67.7539 175.627 179.1201 57.3059 -59.3132 -61.0691 177.1167 60.4976 152.8452 -28.1305 26.5151 -154.4606 -90.5334 88.491 62.5762 -176.7538 -57.3435 -172.2431 -51.573 67.8372 -56.9723 63.6978 -176.892 -53.3868 -174.6621 66.6962 68.045 -53.2303 -171.872 -174.5958 64.1289 -54.5127 -154.8119 25.7313 -30.7721 149.7711 83.4899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:8,5,6,4,9,7,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:18O1O1NCCCC3CC3HHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s6;s4;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.603104 0.000000 2.299492 2.304319 0.000000 2.418952 4.148468 2.460560 0.000000 3.612094 3.623335 2.751652 1.525948 0.000000 4.153266 2.393549 2.454864 2.487047 1.518988 0.000000 1.230802 3.616189 1.393527 1.522016 2.499001 2.922599 0.000000 2.818091 5.577132 3.740439 1.526137 2.512479 3.847159 2.513022 0.000000 3.610643 1.230716 1.390836 2.918994 2.505663 1.509231 2.507575 4.350882 0.000000 2.914270 4.394190 2.899435 1.097811 2.156859 2.703542 2.118759 2.142644 3.233291 0.000000 3.737848 3.791920 2.945831 2.166239 1.097682 2.153096 2.757760 2.774486 2.785573 3.070097 0.000000 4.497005 4.482921 3.815167 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10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13248 0.85919 0.97527 0.84262 1.21003 1.17810 1.00562 0.34647 0.29134 0.35682 1.13249 0.85919 0.97540 0.84081 1.07084 1.32094 1.00200 0.21678 0.42455 0.35560 1.15919 0.83100 0.83865 0.69316 0.99082 1.00815 1.13663 0.02049 0.18974 0.46174 1.17424 0.81412 0.72850 0.53664 0.89330 0.85328 0.91487 0.01420 0.04985 0.15552 1.17423 0.81424 0.72206 0.61974 0.86286 0.91294 0.91319 0.03904 0.20670 0.17861 1.17418 0.81418 0.72810 0.61841 0.90888 0.87583 0.93144 0.09962 0.13688 0.21918 1.17454 0.81405 0.79660 0.24133 0.84116 0.92795 0.72242 0.05610 0.12396 0.15862 1.17420 0.81432 0.72526 0.69884 0.86959 0.93249 0.92647 0.13870 0.20836 0.22837 1.17453 0.81411 0.79789 0.23016 0.86187 0.91028 0.72357 0.03854 0.16430 0.15536 0.51560 0.23083 0.51564 0.25534 0.51704 0.25053 0.51169 0.22815 0.51181 0.23931 0.51433 0.27281 0.51138 0.24010 0.51265 0.26420 0.48860 0.16511 -1.2501 -3.0418 0.4448 3.3186 -67.8069 -52.9923 -51.0700 4.0776 -0.1574 -0.4881 -10.5172 4.2974 6.2197 4.0776 -0.1574 -0.4881 -27.7397 6.1561 1.1871 19.5166 -11.2208 2.4316 3.8579 3.5613 0.0884 -0.2834 -1103.1431 -463.6970 -83.7170 -18.4658 -3.5144 19.3905 -3.1482 -0.9151 -1.5314 -248.4835 -170.1241 -93.5331 1.4472 -5.1689 -6.0318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,5,6,4,9,7,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:18O1O1NCCCC3CC3HHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s6;s4;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.626402 0.000000 2.312313 2.318246 0.000000 2.474205 4.242606 2.505267 0.000000 3.698875 3.712065 2.796931 1.548555 0.000000 4.221858 2.462870 2.485537 2.555018 1.542374 0.000000 1.259045 3.660760 1.416173 1.534814 2.540418 2.964822 0.000000 2.875439 5.675061 3.784164 1.542062 2.577309 3.940479 2.531656 0.000000 3.655028 1.258597 1.414300 2.985618 2.552045 1.523487 2.549656 4.428097 0.000000 2.952423 4.511056 2.954220 1.112848 2.167186 2.782766 2.123038 2.167522 3.310468 0.000000 3.866286 3.912311 3.037957 2.181439 1.107367 2.184510 2.842948 2.800392 2.873485 3.085203 0.000000 4.581726 4.588309 3.860647 2.178463 1.105085 2.180967 3.490463 2.813677 3.498659 2.491003 1.777149 0.000000 5.200753 2.620150 3.334031 3.526235 2.209618 1.102884 3.956755 4.774720 2.129975 3.816059 2.513807 2.578139 0.000000 4.613591 2.921003 3.017986 2.862710 2.189803 1.109121 3.399015 4.288140 2.136604 2.636876 3.102100 2.491108 1.773071 0.000000 3.932997 6.321619 4.646564 2.185852 2.853997 4.276561 3.488884 1.104487 5.069237 2.484703 3.184683 2.642813 5.011318 4.484512 0.000000 2.601665 6.233304 4.122428 2.190352 3.531004 4.740492 2.723060 1.102026 5.010731 2.535263 3.797158 3.833017 5.669823 4.986700 1.795675 0.000000 3.104222 5.827812 3.986175 2.193198 2.821573 4.250137 2.854760 1.104964 4.640574 3.095832 2.591159 3.149232 4.939138 4.832441 1.791029 1.781478 0.000000 2.486451 2.500872 1.028282 3.427568 3.806617 3.411285 2.078939 4.573870 2.079933 3.841743 3.931761 4.881921 4.154581 3.905420 5.516888 4.754820 4.698800 0.000000 2.7858046 1.3146891 0.9292819 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2553 LenP2D= 9500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.93D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.439683793244 -438.293287750186 0.146396043058 -438.633552225144 -0.340264474958 -438.711870205507 -0.078317980363 -438.716341863531 -0.004471658024 -438.717579451147 -0.001237587615 -438.717618824598 -0.000039373451 -438.717621401393 -0.000002576794 -438.717615887663 0.000005513730 -438.717614713397 0.000001174266 -438.717616062482 -0.000001349085 -438.717616085859 -0.000000023377 -438.717616088375 -0.000000002517 -438.717616088812 -0.000000000437 -438.717616088821 -0.000000000009 -438.717616088828 -0.000000000007 -438.717616089 16 4.372239058262e+02 -1.941768354514e+03 6.073916624408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18337056. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91842014e-01 -1.19673283e+00 1.74993974e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019922453 0.035059446 -0.005455604 0.038090407 0.019032637 -0.005439276 0.003718376 0.013009791 -0.005329766 -0.007524997 -0.005370679 -0.010126914 0.001373362 -0.004025762 0.005588190 -0.000324427 -0.005830475 -0.008374112 0.003565063 -0.030970666 0.011228465 -0.007172858 0.004536525 0.002651493 -0.016389536 -0.024816188 0.008987709 0.002107271 -0.001460642 0.008227021 -0.001758996 0.000167134 -0.006107234 -0.003466273 -0.004838816 0.000534581 0.007623205 -0.000473438 0.001061019 0.001135436 -0.002351056 0.007129439 -0.000384465 -0.006449152 0.001419392 -0.003549145 0.003781912 0.000948230 -0.000355797 0.000903518 -0.005573424 0.003235826 0.010095910 -0.001369209 0.038090407 0.011121550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -438.724584350215 -438.724609622066 -0.000025271851 -438.724609567762 0.000000054304 -438.724609746031 -0.000000178269 -438.724609856124 -0.000000110093 -438.724609858763 -0.000000002639 -438.724609858841 -0.000000000078 -438.724609858852 -0.000000000012 -438.724609858859 -0.000000000007 -438.724609859 9 4.366663663686e+02 -1.927111935928e+03 6.004469908234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335770. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.764575 -18.763605 -14.057574 -10.030359 -10.028745 -9.938055 -9.929488 -9.926073 -9.898374 -0.985066 -0.968486 -0.864134 -0.763416 -0.703675 -0.625512 -0.600759 -0.576992 -0.519419 -0.463754 -0.445753 -0.420167 -0.411784 -0.400429 -0.386027 -0.373763 -0.363793 -0.348606 -0.335381 -0.324196 -0.316181 -0.308252 -0.255722 -0.237572 -0.219789 -0.082064 -0.026038 0.059731 0.075815 0.087172 0.098140 0.114254 0.120208 0.129071 0.141546 0.149002 0.164922 0.167172 0.178499 0.188303 0.193271 0.204382 0.227325 0.242787 0.264959 0.270074 0.283924 0.296167 0.311116 0.323145 0.324500 0.339017 0.360308 0.369576 0.407007 0.413202 0.427266 0.443637 0.457504 0.488891 0.504639 0.507284 0.551848 0.600913 0.620822 0.660448 0.712379 0.740917 0.758561 0.780182 0.789747 0.840702 0.869839 0.876479 0.911201 0.930131 0.951255 0.990027 1.008153 1.056520 1.094164 1.096271 1.136263 1.161943 1.212404 1.297548 1.326046 1.404062 1.646270 1.677741 22.344940 22.430939 22.534080 22.593556 22.631461 22.642140 31.446800 41.527454 41.533308 29.117138 29.117205 22.043512 15.958187 15.957706 15.957645 15.955786 15.957677 15.956875 2.413739 2.625717 2.254947 1.415033 1.559475 1.669253 1.469323 1.620385 1.301842 1.194009 1.462759 1.059791 1.768106 1.299923 1.842386 2.165798 1.269436 1.301730 1.446577 1.574156 1.366705 1.304839 2.184495 2.306765 2.434261 2.183260 2.074894 1.325960 1.150536 1.183922 1.135465 1.479368 1.306240 1.899049 1.491138 1.210467 1.403874 1.091737 1.356352 1.520558 1.186870 1.603894 1.629216 1.225667 1.698194 1.494577 1.735752 1.458973 1.866978 1.646560 2.058665 1.474899 1.830500 1.595413 1.976163 2.201817 2.814444 2.166404 2.882869 1.846745 3.342733 2.203332 1.997556 2.041064 2.356795 2.134770 2.339361 2.632059 2.619621 2.635211 2.851584 2.798255 3.016193 2.662556 3.088170 2.787832 3.095390 2.936451 2.681453 2.595816 2.627930 2.636824 2.715197 2.736722 2.593714 2.818190 3.639000 2.884807 5.143762 5.163979 57.410186 57.404299 57.406017 57.404806 57.386424 57.371848 80.075972 105.845341 105.843395 4.366663663686D+02 PT441.700S Thu May 4 09:57:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.197959 -0.198602 -0.329576 -0.134524 -0.443602 -0.506695 0.143294 -0.716607 0.129382 0.253574 0.229020 0.232424 0.260168 0.248879 0.212866 0.248520 0.223142 0.346296 0.00000 -9.93806 -9.92949 -9.92607 -9.89837 -0.98507 -0.96849 -0.86413 -0.76342 -0.70367 -0.62551 -0.60076 -0.57699 -0.51942 -0.46375 -0.44575 -0.42017 -0.41178 -0.40043 -0.38603 -0.37376 -0.36379 -0.34861 -0.33538 -0.32420 -0.31618 -0.30825 -0.25572 -0.23757 -0.21979 -0.08206 -0.02604 0.05973 0.07581 0.08717 0.09814 0.11425 0.12021 0.12907 0.14155 0.14900 0.16492 0.16717 0.17850 0.18830 0.19327 0.20438 0.22732 0.24279 0.26496 0.27007 0.28392 0.29617 0.31112 0.32314 0.32450 0.33902 0.36031 0.36958 0.40701 0.41320 0.42727 0.44364 0.45750 0.48889 0.50464 0.50728 0.55185 0.60091 0.62082 0.66045 0.71238 0.74092 0.75856 0.78018 0.78975 0.84070 0.86984 0.87648 0.91120 0.93013 0.95126 0.99003 1.00815 1.05652 1.09416 1.09627 1.13626 1.16194 1.21240 1.29755 1.32605 1.40406 1.64627 1.67774 22.34494 22.43094 22.53408 22.59356 22.63146 22.64214 31.44680 41.52745 41.53331 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 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12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13254 0.85915 0.97706 0.85617 1.21648 1.15095 1.00381 0.36840 0.29219 0.36572 1.13254 0.85915 0.97757 0.85477 1.06420 1.30526 1.00113 0.23640 0.42577 0.36369 1.15925 0.83099 0.83746 0.71823 0.97805 0.99842 1.12841 0.04322 0.19989 0.46475 1.17430 0.81414 0.72705 0.55743 0.88447 0.84044 0.90922 0.01722 0.05021 0.15178 1.17428 0.81426 0.72120 0.63632 0.84734 0.90493 0.91198 0.03743 0.18917 0.18603 1.17423 0.81421 0.72637 0.64005 0.89966 0.86550 0.92749 0.10077 0.13143 0.21040 1.17463 0.81405 0.79778 0.26903 0.82577 0.91830 0.70927 0.05120 0.10939 0.16786 1.17423 0.81435 0.72422 0.70825 0.85910 0.93262 0.92041 0.13699 0.21152 0.22208 1.17462 0.81412 0.79906 0.25445 0.84526 0.89936 0.71197 0.03246 0.15179 0.16346 0.50926 0.24850 0.51137 0.26431 0.51269 0.26063 0.50749 0.23322 0.50582 0.25207 0.51038 0.27898 0.50698 0.23891 0.50913 0.27155 0.48240 0.16780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.222459 -0.220472 -0.358669 -0.126260 -0.422951 -0.490098 0.162733 -0.703773 0.153444 0.242246 0.224319 0.226678 0.259288 0.242103 0.210639 0.254113 0.219319 0.349801 0.00000 -5.37963932e-01 -1.35888609e+00 1.85763967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3674 -3.4539 0.4722 3.7446 -67.5312 -53.3396 -51.4381 3.6398 0.3804 -0.7017 -10.0949 4.0967 5.9982 3.6398 0.3804 -0.7017 -30.3722 3.9722 0.2608 19.4891 -13.8871 2.4303 3.5832 2.6866 -0.3323 0.3623 -1135.3912 -482.6152 -84.3199 -26.3393 2.1924 18.2730 -8.4164 2.2491 -4.6255 -256.4354 -176.2140 -96.2802 -0.3918 -3.2365 -6.3905 0 -438.7246099 8.018E-9 5.922E-5 -7.5053478,3.0458131,4.4595347,2.7061354,0.2828089,-0.5216824 C01 [X(C6H9N1O2)] -0.5379639 -1.3588861 0.185764 @ 0.000011977 0.000007010 -0.000033510 0.000038304 0.000042715 -0.000004396 -0.000039100 -0.000033926 -0.000103837 -0.000002595 -0.000224131 -0.000009111 -0.000082387 0.000058033 0.000052033 0.000000857 -0.000188576 0.000033942 -0.000054249 0.000141390 0.000134530 -0.000009299 0.000056380 -0.000045555 0.000065752 0.000031786 0.000005536 0.000007765 0.000030282 0.000011052 0.000008657 0.000028271 -0.000077706 0.000027902 0.000009447 0.000001699 0.000011572 0.000019976 -0.000020835 -0.000012518 0.000022455 0.000031523 -0.000009008 -0.000058397 0.000026234 0.000015075 0.000003546 0.000020484 -0.000000211 0.000002829 -0.000009926 0.000021506 0.000050909 -0.000012157 118.0697 AuxInfo=1/0/N:8,5,6,4,9,7,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:18O1O1NCCCC3CC3HHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s6;s4;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000034629 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:8,5,6,4,9,7,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:18O1O1NCCCC3CC3HHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s6;s4;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20975.inp" -scrdir="/scratch/" chk=000034629-Freq.chk nprocshared=8 mem=31GB #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 000034629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 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 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 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 (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| 0.000306 0.000076 0.005888 0.001781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.358727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.2739504652 108 252 108 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,5,6,4,9,7,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:18O1O1NCCCC3CC3HHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s6;s4;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.626401 0.000000 2.312313 2.318245 0.000000 2.474205 4.242606 2.505267 0.000000 3.698875 3.712065 2.796932 1.548555 0.000000 4.221858 2.462870 2.485538 2.555018 1.542374 0.000000 1.259045 3.660759 1.416173 1.534814 2.540418 2.964822 0.000000 2.875439 5.675061 3.784165 1.542063 2.577309 3.940480 2.531656 0.000000 3.655028 1.258597 1.414300 2.985618 2.552046 1.523487 2.549656 4.428098 0.000000 2.952423 4.511056 2.954221 1.112848 2.167186 2.782767 2.123038 2.167523 3.310468 0.000000 3.866285 3.912310 3.037957 2.181439 1.107367 2.184510 2.842948 2.800392 2.873485 3.085203 0.000000 4.581726 4.588310 3.860648 2.178464 1.105085 2.180968 3.490463 2.813677 3.498660 2.491004 1.777150 0.000000 5.200753 2.620150 3.334031 3.526235 2.209617 1.102884 3.956755 4.774720 2.129976 3.816059 2.513807 2.578139 0.000000 4.613591 2.921003 3.017986 2.862710 2.189803 1.109122 3.399015 4.288141 2.136605 2.636876 3.102100 2.491108 1.773072 0.000000 3.932997 6.321619 4.646564 2.185852 2.853997 4.276561 3.488884 1.104487 5.069237 2.484702 3.184682 2.642812 5.011317 4.484511 0.000000 2.601665 6.233304 4.122428 2.190352 3.531004 4.740493 2.723060 1.102026 5.010731 2.535263 3.797158 3.833017 5.669823 4.986699 1.795675 0.000000 3.104222 5.827812 3.986175 2.193198 2.821573 4.250137 2.854760 1.104963 4.640574 3.095832 2.591159 3.149231 4.939137 4.832441 1.791029 1.781478 0.000000 2.486450 2.500873 1.028281 3.427568 3.806618 3.411285 2.078939 4.573871 2.079933 3.841744 3.931761 4.881922 4.154582 3.905420 5.516887 4.754819 4.698800 0.000000 C6H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:8,5,6,4,9,7,3,2,1/CRV:5.3,6.3,8.1,9.1/rA:18O1O1NCCCC3CC3HHHHHHHHH/rB:;;;s4;s5;s1s3s4;s4;s2s3s6;s4;s5;s5;s6;s6;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;; 2.7858044 1.3146889 0.9292819 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= 2628 NPrTT= 13419 LenC2= 2553 LenP2D= 9500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.93D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.449752650330 -438.242083112316 0.207669538015 -438.623716318216 -0.381633205901 -438.718491118515 -0.094774800299 -438.722789491035 -0.004298372520 -438.724516821157 -0.001727330122 -438.724568547562 -0.000051726405 -438.724573682843 -0.000005135281 -438.724609123663 -0.000035440821 -438.724608616695 0.000000506968 -438.724609304597 -0.000000687902 -438.724609308684 -0.000000004087 -438.724609316484 -0.000000007800 -438.724609316714 -0.000000000230 -438.724609316800 -0.000000000086 -438.724609316793 0.000000000006 -438.724609317 16 4.366663680476e+02 -1.927111884881e+03 6.004469570516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18336166. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18332092. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.41D-15 1.75D-09 XBig12= 1.69D+02 1.06D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 9.76D+01 2.36D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 2.30D-01 6.29D-02. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 9.61D-05 1.00D-03. 29 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 6.94D-09 8.88D-06. 4 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 7.34D-13 1.12D-07. 1 vectors produced by pass 6 Test12= 4.41D-15 1.75D-09 XBig12= 2.18D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 250 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.554 -4.696 75.050 -1.008 -1.790 51.147 183.674 -23.163 127.716 -4.819 -5.403 84.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293.400S 2017-05-10T01:03:13.000+02:00 -18.76457 -18.76361 -14.05757 -10.03036 -10.02874 -9.93805 -9.92949 -9.92607 -9.89838 -0.98507 -0.96849 -0.86413 -0.76342 -0.70368 -0.62551 -0.60076 -0.57699 -0.51942 -0.46376 -0.44575 -0.42017 -0.41178 -0.40043 -0.38603 -0.37376 -0.36379 -0.34861 -0.33538 -0.32420 -0.31618 -0.30825 -0.25572 -0.23757 -0.21979 -0.08206 -0.02604 0.05974 0.07582 0.08717 0.09814 0.11426 0.12021 0.12907 0.14154 0.14900 0.16492 0.16717 0.17850 0.18830 0.19327 0.20438 0.22732 0.24279 0.26497 0.27007 0.28393 0.29617 0.31111 0.32314 0.32450 0.33901 0.36030 0.36959 0.40700 0.41320 0.42726 0.44364 0.45750 0.48888 0.50464 0.50728 0.55186 0.60091 0.62081 0.66044 0.71238 0.74092 0.75856 0.78018 0.78975 0.84070 0.86983 0.87647 0.91121 0.93012 0.95125 0.99003 1.00815 1.05652 1.09416 1.09627 1.13626 1.16194 1.21241 1.29754 1.32604 1.40406 1.64628 1.67774 22.34494 22.43094 22.53408 22.59356 22.63146 22.64214 31.44680 41.52745 41.53331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.222434 -0.220483 -0.358656 -0.126148 -0.422967 -0.490097 0.162641 -0.703774 0.153443 0.242202 0.224321 0.226667 0.259295 0.242105 0.210633 0.254124 0.219326 0.349802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.222434 -0.220483 -0.008854 0.116054 0.028020 0.011303 0.162641 -0.019691 0.153443 0.00000 -5.94385526e-01 -1.33246271e+00 2.04499486e-01 9.75539798e+01 -4.69648192e+00 7.50495444e+01 -1.00808028e+00 -1.79028479e+00 5.11471859e+01 -11.7235 -6.8483 -0.0008 -0.0005 -0.0003 8.9199 63.5917 140.0732 186.8641 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 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 63.5530 140.0730 186.8574 199.8783 274.4718 339.6155 356.0476 400.7807 464.8445 522.8931 564.3839 635.5476 689.2691 721.5920 812.5802 821.9809 873.1781 935.0146 945.9535 1036.1198 1064.3480 1102.3794 1126.7382 1181.9142 1196.5511 1247.7234 1276.7088 1299.8092 1319.8320 1321.9850 1350.5988 1373.5926 1394.1603 1445.7455 1467.7774 1475.5122 1482.4011 1633.5469 1643.0966 2947.9827 2987.9600 2993.5558 2998.6940 3060.3092 3080.7428 3087.5109 3109.0447 3479.6145 3.8807 8.1401 1.0637 1.9730 2.8625 2.7846 5.7044 6.1459 3.7728 3.5590 3.4688 3.7293 4.3605 2.5963 1.3457 2.2125 2.3883 1.9290 1.3616 1.7448 2.0966 2.1826 1.6300 1.7548 1.9372 1.6694 1.3424 2.4141 1.3936 2.6940 1.6448 1.7989 1.2064 1.0827 1.0536 1.0688 1.0625 8.8257 6.2270 1.0809 1.0681 1.0379 1.0597 1.1011 1.0949 1.1001 1.0994 1.0758 0.0092 0.0941 0.0219 0.0464 0.1271 0.1892 0.4261 0.5816 0.4803 0.5733 0.6510 0.8875 1.2206 0.7965 0.5235 0.8808 1.0729 0.9936 0.7179 1.1036 1.3994 1.5628 1.2193 1.4442 1.6341 1.5312 1.2892 2.4031 1.4303 2.7740 1.7677 1.9997 1.3816 1.3334 1.3374 1.3710 1.3757 13.8759 9.9050 5.5348 5.6182 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