Gaussian 09 GINC-KIMIK2024 CBGUSER 000218057 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:11,8,6,5,9,7,10,4,2,3,1/CRV:7.3,10.1/rA:26OOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s2s6;s1s3;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25795.inp" -scrdir="/scratch/" chk=000218057.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218057 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 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 7 10 9 23 10 5 6 8 7 12 13 9 14 15 16 17 18 19 20 21 22 11 24 25 26 1.4587 1.3782 1.4338 0.9754 1.2085 1.4964 1.4967 1.4923 1.5349 1.113 1.1117 1.5395 1.109 1.1141 1.1055 1.1029 1.102 1.1028 1.0999 1.1071 1.1023 1.4886 1.102 1.1019 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 6 4 4 4 7 7 12 4 4 4 9 9 14 1 1 1 5 5 16 4 4 4 18 18 19 2 2 2 6 6 21 1 1 3 10 10 10 24 24 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 23 6 8 8 7 12 13 12 13 13 9 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 3 11 11 24 25 26 25 26 26 118.3379 110.8912 111.5505 110.8736 111.1328 107.0988 114.0332 110.2741 110.0059 109.1059 106.2704 107.3477 113.7182 110.7929 110.7416 108.6219 105.5523 109.1827 101.6447 109.0084 112.7704 112.8992 110.6853 109.1892 108.8486 114.9373 106.8334 108.2772 108.4547 109.7636 103.0569 109.6126 111.8425 112.6488 109.4807 121.9809 108.8448 129.1741 112.4818 110.6231 110.8319 107.6677 107.9439 107.0748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 23 23 23 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 3 3 3 1 1 1 1 1 2 2 2 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 6 6 6 10 10 10 10 10 10 7 7 7 10 10 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 16 17 3 11 6 21 22 7 12 13 7 12 13 9 14 15 9 14 15 18 19 20 18 19 20 1 16 17 1 16 17 1 16 17 2 21 22 2 21 22 2 21 22 24 25 26 24 25 26 74.8259 -165.827 -48.9258 -2.2872 177.8713 64.4975 -176.2169 -59.7256 84.0707 -37.8731 -157.3285 -151.4954 86.5609 -32.8946 -146.0665 91.0791 -27.6119 89.6451 -33.2093 -151.9003 178.9371 62.6539 -59.1905 -56.392 -172.6751 65.4805 171.6547 59.4571 -66.9252 -63.9109 -176.1085 57.5092 52.2991 -59.8985 173.7192 172.4591 58.7154 -65.1024 -62.8666 -176.6103 59.5719 52.6102 -61.1335 175.0487 2.2541 -118.1896 123.1991 -177.5725 61.9838 -56.6275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4322 LenP2D= 14657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.93D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00260 0.00333 0.00461 0.00493 0.00628 0.00908 0.00967 0.01778 0.02142 0.04038 0.04189 0.04773 0.05009 0.05061 0.05429 0.05518 0.05651 0.05947 0.06855 0.07242 0.07380 0.07656 0.08889 0.09168 0.11506 0.11817 0.12395 0.12738 0.13850 0.13902 0.15153 0.15926 0.16005 0.16016 0.16072 0.16427 0.16496 0.18696 0.18849 0.19927 0.22071 0.22300 0.23653 0.24389 0.25292 0.28617 0.28930 0.29317 0.30577 0.32231 0.32337 0.32500 0.32733 0.32940 0.33090 0.33179 0.33298 0.33374 0.33428 0.33464 0.33480 0.33521 0.33564 0.33665 0.33850 0.34043 0.38529 0.43148 0.51972 0.52323 0.92283 RFO step: Lambda=-1.72686925D-07. 1 2 3 0.00158920 0.00000246 0.00000000 0.00000179 0.00000025 0.00000025 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 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 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 2.82253 2.64691 2.78077 1.87247 2.36786 2.79674 2.80123 2.78977 2.91191 2.10710 2.08813 2.91716 2.11877 2.08731 2.07856 2.08617 2.08691 2.08673 2.11429 2.08038 2.09897 2.85965 2.07729 2.08663 2.08546 2.02707 1.90185 1.98929 1.98935 1.97940 1.91391 1.96825 1.90073 1.90700 1.89923 1.87327 1.95231 1.94130 1.91308 1.90702 1.89070 1.85630 1.92681 1.82836 1.90051 1.93911 1.93863 1.92714 1.91934 1.91826 1.97794 1.87597 1.88043 1.88872 1.94934 1.83240 1.93577 1.91971 1.93299 1.89023 2.14920 1.93691 2.19701 1.94391 1.90651 1.91049 1.91232 1.91871 1.87040 1.49369 -2.70066 -0.63895 0.00605 3.13612 1.05787 3.13775 -1.10753 1.40729 -0.72199 -2.79944 -2.56578 1.58813 -0.48931 -2.50973 1.63555 -0.41228 1.45856 -0.67934 -2.72717 3.02684 0.96494 -1.15064 -0.94149 -3.00338 1.16422 -3.08802 1.17454 -0.97796 -0.92255 -2.94316 1.18752 1.11777 -0.90284 -3.05535 -3.13060 1.12522 -0.96364 -0.97326 -3.00063 1.19370 1.04210 -0.98527 -3.07412 0.05374 -2.06100 2.17920 -3.09976 1.06868 -0.97431 -0.00005 0.00005 -0.00001 0.00003 0.00016 0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00006 -0.00001 -0.00004 -0.00006 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00007 0.00007 -0.00022 0.00008 0.00010 -0.00025 -0.00008 -0.00014 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00007 0.00001 0.00002 0.00001 -0.00001 -0.00032 -0.00033 0.00033 0.00029 0.00017 -0.00019 0.00001 -0.00009 0.00013 -0.00001 0.00015 -0.00016 -0.00013 0.00003 0.00002 0.00016 0.00010 0.00014 0.00005 -0.00011 -0.00004 -0.00004 0.00000 -0.00007 0.00009 -0.00003 0.00001 -0.00001 0.00001 0.00010 0.00003 -0.00015 0.00002 -0.00010 0.00011 -0.00002 0.00005 -0.00003 -0.00008 -0.00008 -0.00011 0.00008 0.00013 0.00006 -0.00130 -0.00125 -0.00127 -0.00040 -0.00001 -0.00308 -0.00299 -0.00292 0.00003 -0.00001 -0.00014 0.00091 0.00087 0.00074 0.00143 0.00161 0.00155 0.00049 0.00068 0.00061 -0.00028 -0.00031 -0.00036 0.00067 0.00064 0.00059 0.00028 0.00016 0.00021 0.00025 0.00013 0.00018 0.00050 0.00037 0.00043 0.00126 0.00115 0.00107 0.00099 0.00089 0.00080 0.00121 0.00111 0.00102 0.00046 0.00047 0.00050 0.00086 0.00087 0.00090 -0.00011 0.00006 0.00002 0.00002 0.00005 0.00026 0.00000 0.00011 0.00009 -0.00016 0.00000 0.00007 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 0.00012 -0.00005 -0.00008 -0.00012 -0.00011 -0.00004 -0.00006 0.00031 -0.00024 0.00013 -0.00022 0.00007 -0.00020 0.00010 0.00025 0.00002 0.00045 -0.00024 -0.00001 -0.00050 0.00034 -0.00005 0.00002 -0.00009 0.00003 0.00008 0.00000 -0.00004 0.00012 -0.00005 0.00018 -0.00010 0.00003 -0.00019 -0.00019 0.00004 0.00014 -0.00001 -0.00015 -0.00005 0.00000 0.00016 0.00004 0.00045 -0.00006 -0.00025 0.00108 0.00056 -0.00220 -0.00229 -0.00246 -0.00021 -0.00049 -0.00059 -0.00051 -0.00079 -0.00089 0.00016 0.00014 0.00020 0.00044 0.00042 0.00048 0.00091 0.00085 0.00094 0.00064 0.00058 0.00067 -0.00108 -0.00075 -0.00057 -0.00100 -0.00067 -0.00049 -0.00081 -0.00048 -0.00030 0.00058 0.00064 0.00092 0.00059 0.00065 0.00093 0.00080 0.00086 0.00115 0.00153 0.00164 0.00170 0.00099 0.00110 0.00116 -0.00019 0.00013 -0.00020 0.00010 0.00014 0.00001 -0.00008 -0.00002 0.00005 -0.00015 0.00001 0.00008 -0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00036 -0.00021 0.00028 0.00022 0.00006 -0.00029 -0.00004 -0.00014 0.00043 -0.00025 0.00028 -0.00037 -0.00006 -0.00017 0.00011 0.00041 0.00012 0.00059 -0.00019 -0.00013 -0.00055 0.00031 -0.00004 -0.00005 0.00000 0.00000 0.00010 -0.00002 -0.00003 0.00022 -0.00002 0.00003 -0.00009 -0.00006 -0.00008 -0.00021 0.00010 0.00011 -0.00008 -0.00023 -0.00016 0.00008 0.00029 0.00011 -0.00085 -0.00131 -0.00153 0.00068 0.00055 -0.00528 -0.00528 -0.00537 -0.00018 -0.00050 -0.00074 0.00040 0.00008 -0.00016 0.00159 0.00175 0.00174 0.00093 0.00109 0.00109 0.00063 0.00054 0.00058 0.00132 0.00123 0.00126 -0.00080 -0.00060 -0.00037 -0.00075 -0.00055 -0.00032 -0.00031 -0.00010 0.00013 0.00184 0.00179 0.00199 0.00159 0.00154 0.00174 0.00201 0.00197 0.00216 0.00199 0.00210 0.00220 0.00186 0.00197 0.00206 2.82234 2.64704 2.78057 1.87257 2.36800 2.79675 2.80115 2.78974 2.91196 2.10695 2.08814 2.91724 2.11875 2.08732 2.07858 2.08620 2.08688 2.08670 2.11430 2.08040 2.09899 2.85966 2.07728 2.08660 2.08541 2.02671 1.90164 1.98957 1.98957 1.97946 1.91361 1.96821 1.90059 1.90743 1.89898 1.87356 1.95194 1.94124 1.91291 1.90713 1.89111 1.85642 1.92740 1.82816 1.90039 1.93856 1.93894 1.92709 1.91929 1.91826 1.97794 1.87607 1.88041 1.88870 1.94956 1.83238 1.93581 1.91963 1.93292 1.89015 2.14899 1.93701 2.19712 1.94382 1.90628 1.91033 1.91240 1.91901 1.87051 1.49284 -2.70197 -0.64048 0.00674 3.13667 1.05259 3.13247 -1.11290 1.40711 -0.72250 -2.80018 -2.56537 1.58821 -0.48947 -2.50815 1.63730 -0.41054 1.45950 -0.67824 -2.72608 3.02747 0.96549 -1.15006 -0.94017 -3.00216 1.16548 -3.08883 1.17395 -0.97833 -0.92330 -2.94371 1.18720 1.11746 -0.90295 -3.05522 -3.12876 1.12701 -0.96165 -0.97168 -2.99910 1.19544 1.04411 -0.98331 -3.07196 0.05573 -2.05890 2.18139 -3.09791 1.07065 -0.97225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000025 0.007920 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.433964e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 7 10 9 23 10 5 6 8 7 12 13 9 14 15 16 17 18 19 20 21 22 11 24 25 26 1.4936 1.4007 1.4715 0.9909 1.253 1.48 1.4823 1.4763 1.5409 1.115 1.105 1.5437 1.1212 1.1046 1.0999 1.104 1.1043 1.1043 1.1188 1.1009 1.1107 1.5133 1.0993 1.1042 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 6 4 4 4 7 7 12 4 4 4 9 9 14 1 1 1 5 5 16 4 4 4 18 18 19 2 2 2 6 6 21 1 1 3 10 10 10 24 24 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 23 6 8 8 7 12 13 12 13 13 9 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 6 21 22 21 22 22 3 11 11 24 25 26 25 26 26 116.1428 108.9683 113.9778 113.9813 113.4114 109.6587 112.7722 108.9039 109.2628 108.8178 107.3307 111.8593 111.2282 109.6115 109.2642 108.3291 106.3579 110.3981 104.7571 108.8914 111.1025 111.0755 110.4168 109.9699 109.908 113.3275 107.4851 107.7406 108.216 111.6891 104.9888 110.9117 109.9915 110.7519 108.3021 123.1402 110.9768 125.8793 111.3776 109.2347 109.4628 109.568 109.9341 107.1661 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 23 23 23 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 3 3 1 1 1 1 1 2 2 2 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 6 6 6 10 10 10 10 10 7 7 7 10 10 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 5 16 17 3 11 6 21 22 7 12 13 7 12 13 9 14 15 9 14 15 18 19 20 18 19 20 1 16 17 1 16 17 1 16 17 2 21 22 2 21 22 2 21 22 24 25 26 24 25 85.5821 -154.7363 -36.6094 0.3469 179.6864 60.6115 179.7797 -63.4565 80.6317 -41.3672 -160.3959 -147.0081 90.993 -28.0357 -143.7972 93.7102 -23.622 83.5696 -38.9231 -156.2553 173.4251 55.2872 -65.9268 -53.9434 -172.0812 66.7047 -176.9307 67.2964 -56.0331 -52.858 -168.6309 68.0397 64.0437 -51.7291 -175.0586 -179.37 64.4702 -55.2123 -55.7639 -171.9237 68.3939 59.7079 -56.4519 -176.1343 3.0793 -118.0866 124.8587 -177.6032 61.2309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 AuxInfo=1/0/N:11,8,6,5,9,7,10,4,2,3,1/CRV:7.3,10.1/rA:26OOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s2s6;s1s3;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.372789 0.000000 2.263608 6.157627 0.000000 3.723720 3.713167 4.302589 0.000000 2.440326 4.796409 3.077240 1.496399 0.000000 4.466616 2.432818 4.401281 1.496705 2.474811 0.000000 1.458732 5.006842 2.723354 2.438387 1.534894 3.147299 0.000000 4.813437 4.484963 5.409355 1.492279 2.461180 2.465261 3.720086 0.000000 5.477860 1.433814 5.659710 2.446259 3.710401 1.539482 4.041774 3.207827 0.000000 1.378173 6.771369 1.208460 4.457414 3.082592 4.902637 2.436350 5.532620 6.083342 0.000000 2.332515 8.248249 2.439056 5.809137 4.374599 6.369639 3.709184 6.773944 7.540112 1.488603 0.000000 2.731397 4.961597 2.492501 2.198756 1.112987 2.642804 2.182551 2.994112 4.106701 2.842445 4.164407 0.000000 2.624284 5.763062 3.641055 2.151297 1.111735 3.408264 2.170003 2.532590 4.569624 3.374980 4.399126 1.779896 0.000000 5.186722 2.731695 4.786218 2.192108 3.038671 1.109007 4.002158 2.599584 2.192988 5.435919 6.883103 2.887273 3.851481 0.000000 4.014158 2.621053 3.610172 2.159882 2.532884 1.114059 2.815969 3.389047 2.169436 4.246157 5.734728 2.469192 3.620229 1.770181 0.000000 2.000251 5.281418 3.753266 2.715887 2.211670 3.633104 1.105494 3.883777 4.191545 3.263075 4.310741 3.122841 2.545938 4.599962 3.503752 0.000000 2.095806 4.411541 2.585676 2.778162 2.211288 2.942458 1.102932 4.228127 3.710098 2.647284 4.017228 2.546115 3.110781 3.839702 2.289256 1.816580 0.000000 5.728821 4.145589 6.309135 2.126548 3.413021 2.674943 4.507104 1.101953 2.904711 6.488144 7.776894 3.949372 3.590066 2.740425 3.754267 4.549756 4.873890 0.000000 4.780173 5.418579 5.758063 2.122800 2.715898 3.410500 3.856000 1.102761 4.056864 5.655689 6.743528 3.436883 2.356522 3.674949 4.237963 3.807678 4.587226 1.770366 0.000000 5.169619 4.920402 5.410345 2.195655 2.778024 2.831308 4.243053 1.099942 3.832006 5.660227 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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 -18.79635 -18.75799 -18.75042 -13.99831 -10.02616 -9.94797 -9.93515 -9.92255 -9.91933 -9.91413 -9.90412 -1.02651 -0.94428 -0.93359 -0.83868 -0.71386 -0.67529 -0.66142 -0.60999 -0.57708 -0.53216 -0.49924 -0.45968 -0.45449 -0.43207 -0.42527 -0.41642 -0.40924 -0.40056 -0.38566 -0.37588 -0.35742 -0.35230 -0.35211 -0.33686 -0.32998 -0.31530 -0.30778 -0.29407 -0.26432 -0.25555 -0.22895 -0.21475 -0.17172 -0.03434 0.03716 0.05291 0.08556 0.09125 0.09898 0.10868 0.11480 0.12103 0.13492 0.13707 0.14216 0.14790 0.15251 0.16067 0.16881 0.17600 0.18042 0.18855 0.19916 0.20861 0.21313 0.22204 0.23028 0.24037 0.25094 0.25494 0.26028 0.27722 0.28291 0.28776 0.32277 0.33030 0.33500 0.34857 0.36532 0.37686 0.38419 0.39798 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|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 1.13236 0.85932 0.95146 0.86905 1.04344 1.22444 1.17312 0.22647 0.42569 0.34240 1.13229 0.85956 0.94400 0.89025 1.26884 1.08703 1.10629 0.45725 0.36561 0.31625 1.13244 0.85925 0.97233 0.83367 1.25119 1.05265 1.11215 0.36747 0.31909 0.31922 1.15950 0.83079 0.83730 0.77468 0.88645 0.88830 1.20346 0.06346 0.03740 0.42283 1.17434 0.81421 0.73483 0.63286 0.78753 0.93044 0.91344 0.03197 0.18415 0.18137 1.17437 0.81417 0.73648 0.63233 0.90148 0.83366 0.89218 0.13158 0.11138 0.15262 1.17445 0.81409 0.75480 0.60261 0.67236 0.96381 0.94546 0.03956 0.16954 0.16368 1.17429 0.81431 0.73610 0.69065 0.90873 0.84324 0.92685 0.20074 0.14125 0.21138 1.17443 0.81420 0.75120 0.57916 0.90400 0.75592 0.92483 0.16285 0.08993 0.17241 1.17458 0.81404 0.81423 0.18411 0.91821 0.76922 0.78691 0.03720 0.11743 0.09462 1.17414 0.81434 0.72694 0.70954 0.87125 0.93918 0.95005 0.14622 0.22086 0.22547 0.51107 0.24132 0.51211 0.26850 0.51582 0.29266 0.51039 0.24703 0.51269 0.25039 0.51354 0.25873 0.51556 0.26181 0.51437 0.25000 0.51614 0.27934 0.51365 0.25479 0.52056 0.29229 0.49792 0.16989 0.50524 0.23494 0.50363 0.24954 0.50441 0.25219 0.1670 2.7797 1.0042 2.9603 -56.9796 -72.3672 -69.2127 -3.7503 -8.0071 0.9835 9.2069 -6.1807 -3.0262 -3.7503 -8.0071 0.9835 54.1458 4.9948 -22.9796 21.1627 12.6935 24.0219 -2.0823 -5.0609 -0.4530 20.4052 -2491.2737 -627.2306 -238.7907 -117.2407 -140.0444 -132.8026 -29.5272 -58.5420 -4.1066 -623.2638 -511.1770 -140.4921 -43.1744 -56.9455 -2.1143 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 0 146.07979999999998 AuxInfo=1/0/N:11,8,6,5,9,7,10,4,2,3,1/CRV:7.3,10.1/rA:26OOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s2s6;s1s3;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491388 0.000000 2.334725 5.850214 0.000000 3.788065 3.806716 4.335627 0.000000 2.491920 4.905812 3.326644 1.479972 0.000000 4.461222 2.495472 4.245390 1.482346 2.484097 0.000000 1.493617 5.184744 2.759262 2.469643 1.540914 3.172421 0.000000 4.914830 4.509551 5.617642 1.476281 2.479061 2.473006 3.736311 0.000000 5.524708 1.471519 5.375545 2.506859 3.751768 1.543696 4.105768 3.231450 0.000000 1.400685 6.653758 1.253016 4.492083 3.224640 4.795346 2.456908 5.691031 5.947293 0.000000 2.401970 8.154072 2.466289 5.885085 4.514344 6.278206 3.787609 6.975007 7.457886 1.513259 0.000000 2.681436 5.062081 2.822212 2.170504 1.115027 2.668591 2.179760 3.038504 4.147815 2.930561 4.172250 0.000000 2.760152 5.842761 4.086182 2.114465 1.104988 3.398580 2.166530 2.523250 4.591466 3.700420 4.745400 1.788389 0.000000 5.170375 2.720377 4.708217 2.158246 3.050023 1.121205 4.031805 2.617175 2.186815 5.351796 6.773367 2.915777 3.845707 0.000000 3.941859 2.729713 3.313489 2.125207 2.521434 1.104556 2.822656 3.383838 2.162281 4.029388 5.524319 2.476380 3.597795 1.781774 0.000000 2.068256 5.568336 3.759402 2.796387 2.191965 3.715236 1.099928 3.892004 4.354970 3.293632 4.442180 3.096917 2.465136 4.672643 3.569791 0.000000 2.125403 4.497627 2.441498 2.707824 2.194664 2.876064 1.103953 4.152349 3.632544 2.579836 4.032536 2.583519 3.092862 3.809595 2.248131 1.809900 0.000000 5.811128 4.145506 6.416991 2.124282 3.423629 2.689077 4.505784 1.104343 2.916715 6.586698 7.933662 3.999402 3.570327 2.788521 3.753121 4.552341 4.758775 0.000000 4.899963 5.476896 6.026885 2.123433 2.707149 3.418484 3.848869 1.104251 4.108794 5.870706 7.031011 3.443327 2.314335 3.687627 4.222552 3.775615 4.495212 1.780939 0.000000 5.305723 4.897330 5.757012 2.176994 2.846979 2.844672 4.311800 1.118833 3.833667 5.900018 7.112510 3.018109 2.835765 2.550157 3.684030 4.666757 4.728342 1.795645 1.800993 0.000000 5.246130 2.053115 5.284331 2.801238 3.865556 2.181047 3.813636 3.747123 1.100891 5.760150 7.252736 4.427910 4.705098 3.098848 2.472237 3.879493 3.247835 3.510045 4.426687 4.533807 0.000000 6.190650 2.136784 6.295315 2.745356 4.181431 2.198128 4.728937 2.957544 1.110726 6.761358 8.253328 4.685926 4.823257 2.590845 3.093671 4.823433 4.452636 2.291541 3.779125 3.611316 1.792666 0.000000 6.943019 0.990868 6.180199 4.049086 5.163411 2.684282 5.681246 4.531361 2.023628 7.034751 8.515764 5.175325 6.059133 2.482477 3.032697 6.157514 5.076717 4.140281 5.579430 4.707153 2.884681 2.425275 0.000000 2.432843 8.726603 3.341980 6.097873 4.675945 6.720727 3.925964 7.081074 7.880445 2.170488 1.099254 4.517787 4.675723 7.271912 6.089584 4.357811 4.402207 8.068156 6.964245 7.276494 7.624026 8.583931 9.120401 0.000000 3.120633 8.515701 2.813930 6.622845 5.341371 6.875151 4.417649 7.818259 7.936262 2.147124 1.104195 5.029573 5.682333 7.423050 6.017213 5.017339 4.450042 8.720612 7.922752 8.012126 7.639799 8.808178 8.938009 1.800184 0.000000 3.166160 8.523666 2.786854 6.264447 4.876003 6.595271 4.457302 7.248266 7.894926 2.149583 1.103578 4.309704 5.069075 6.920961 5.852906 5.228615 4.713225 8.247016 7.351869 7.215507 7.828272 8.680383 8.770144 1.803730 1.776636 0.000000 1.7428426 0.4499408 0.3849639 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4317 LenP2D= 14623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.168078694878 -555.255698711557 -0.087620016679 -555.327683850003 -0.071985138446 -554.849815409592 0.477868440411 -555.381707397682 -0.531891988090 -555.422503213553 -0.040795815871 -555.428353381931 -0.005850168378 -555.428652818483 -0.000299436552 -555.428658193046 -0.000005374564 -555.428659667495 -0.000001474449 -555.428725305188 -0.000065637693 -555.428725417062 -0.000000111874 -555.428725412105 0.000000004957 -555.428725435105 -0.000000023000 -555.428725440776 -0.000000005671 -555.428725440888 -0.000000000111 -555.428725440896 -0.000000000008 -555.428725441 17 5.532774195038e+02 -2.588515764090e+03 8.352105507193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57097463e-02 1.09362035e+00 3.95099155e-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 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012712220 0.010291254 -0.015816795 -0.007141507 -0.027119777 -0.004130080 -0.025386980 -0.043140514 0.048837656 0.004704027 0.007032510 0.023271535 -0.005564717 0.000971992 -0.007023963 0.004721404 0.001834150 -0.018580571 -0.000843011 0.004717742 -0.004123907 -0.001563119 -0.001736160 -0.015845254 0.006307154 -0.001988057 -0.002069462 0.021201351 0.031639398 -0.036351248 0.020478097 0.004265308 0.000369121 -0.002808869 -0.001075009 -0.000721628 -0.002880484 -0.003195667 -0.003589590 -0.002575836 0.003703310 0.004345373 -0.003383929 0.004635501 -0.003433440 -0.007564205 -0.001502159 0.004754918 -0.003341534 -0.000963883 0.000880483 -0.001942002 -0.000296544 0.000360807 0.000773018 0.001309259 0.000055760 0.001850711 -0.000657848 0.009985269 0.001997261 0.007357055 0.004376999 -0.000117650 0.008316857 -0.001775420 -0.005816540 0.000346137 0.011186930 -0.003592784 -0.001170925 0.000433960 -0.000028263 -0.002616456 0.001488260 -0.000193811 -0.000957475 0.003114288 0.048837656 0.012144443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.440471748827 -555.440502977805 -0.000031228978 -555.440503133516 -0.000000155711 -555.440503211006 -0.000000077491 -555.440503255662 -0.000000044656 -555.440503265964 -0.000000010302 -555.440503266393 -0.000000000428 -555.440503266407 -0.000000000014 -555.440503266414 -0.000000000007 -555.440503266 9 5.528319809138e+02 -2.575296117812e+03 8.288408853985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -18.806132 -18.759794 -18.756005 -13.999231 -10.031014 -9.951082 -9.938169 -9.928847 -9.922197 -9.919544 -9.909011 -1.006010 -0.929030 -0.921644 -0.844283 -0.709515 -0.677947 -0.664952 -0.610954 -0.576381 -0.527519 -0.502165 -0.456568 -0.449863 -0.433098 -0.423556 -0.416384 -0.409941 -0.400335 -0.381176 -0.377015 -0.359829 -0.357939 -0.347832 -0.336448 -0.331239 -0.317953 -0.310488 -0.297092 -0.271087 -0.257616 -0.228323 -0.217211 -0.169286 -0.045906 0.032510 0.045858 0.079545 0.087930 0.100420 0.102789 0.110517 0.117879 0.126993 0.131944 0.141645 0.146750 0.150667 0.153285 0.164392 0.167926 0.172826 0.186423 0.188945 0.196375 0.214431 0.215997 0.223812 0.230812 0.249289 0.254035 0.259337 0.270740 0.275830 0.289605 0.320251 0.322065 0.336592 0.343020 0.361755 0.372618 0.380533 0.389658 0.401150 0.408991 0.424590 0.439927 0.453869 0.480382 0.505631 0.531556 0.600309 0.632480 0.642405 0.696226 0.713085 0.723203 0.763789 0.784154 0.818255 0.836488 0.840392 0.845072 0.867849 0.897935 0.910225 0.915468 0.920480 0.961664 0.992221 0.998982 1.027882 1.051726 1.065204 1.084412 1.096190 1.104796 1.134864 1.140190 1.165168 1.181803 1.215045 1.251369 1.317267 1.372636 1.477167 1.634453 1.645439 1.709597 22.359177 22.473422 22.506765 22.556922 22.602248 22.614262 22.630348 31.518775 41.478219 41.501684 41.520535 29.116065 29.117283 29.119250 22.050119 15.958423 15.958354 15.959759 15.958113 15.957864 15.957874 15.955075 2.485216 2.815764 2.538688 1.764880 1.559392 1.546505 1.528405 1.591972 1.611313 1.505165 1.649953 1.308525 1.210809 1.540221 1.359803 1.400151 1.596991 1.242558 1.333832 1.395384 1.352046 1.262382 1.362203 1.314508 1.437948 1.445843 1.530796 1.958588 1.967260 2.328310 2.421013 2.217322 1.724067 2.265403 1.698013 1.742711 1.402238 1.270538 1.288133 1.243940 1.381304 1.354543 1.277149 1.319234 1.560773 1.292056 1.343782 1.397310 1.224382 1.248511 1.130730 1.335530 1.300274 1.798159 1.403336 1.367905 1.549623 1.763629 1.484788 1.306015 1.172890 1.512575 1.545301 1.377376 1.604867 1.601694 1.769160 1.532668 2.220424 2.177392 2.087580 1.765209 2.109143 2.406068 2.417184 2.167451 2.071724 2.202768 2.834980 2.165962 2.433584 2.425259 2.396140 2.313589 2.673422 2.519249 2.520867 2.539731 2.839825 2.754949 2.675953 3.072986 2.929402 2.703238 2.772144 2.925202 3.014826 2.723906 2.817513 2.732182 2.812050 2.573484 2.611239 2.607717 2.581763 2.661027 2.634309 2.610086 2.682385 2.894806 2.716130 2.625949 3.005986 3.053211 4.010865 4.961473 4.790326 4.993743 57.406097 57.404215 57.408241 57.390004 57.386755 57.383648 57.386458 80.071980 105.852431 105.847173 105.846775 5.528319809138D+02 PT949.100S 2017-11-29T18:51:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C H H H H H H H H H H H H H H H -0.247760 -0.427363 -0.219446 -0.104177 -0.385145 -0.380236 -0.300356 -0.647536 -0.328920 0.289444 -0.777976 0.247613 0.219389 0.191521 0.242573 0.236921 0.227734 0.222627 0.235629 0.204524 0.231569 0.187142 0.332183 0.259819 0.246827 0.243400 0.00000 -9.95108 -9.93817 -9.92885 -9.92220 -9.91954 -9.90901 -1.00601 -0.92903 -0.92164 -0.84428 -0.70952 -0.67795 -0.66495 -0.61095 -0.57638 -0.52752 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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 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 -18.80613 -18.75979 -18.75600 -13.99923 -10.03101 -9.95108 -9.93817 -9.92885 -9.92220 -9.91954 -9.90901 -1.00601 -0.92903 -0.92164 -0.84428 -0.70952 -0.67795 -0.66495 -0.61095 -0.57638 -0.52752 -0.50216 -0.45657 -0.44986 -0.43310 -0.42356 -0.41638 -0.40994 -0.40034 -0.38118 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6PX 6PY 6PZ 4 N 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 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|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 1.13244 0.85926 0.95519 0.88902 1.04133 1.18994 1.17599 0.25469 0.38706 0.37453 1.13238 0.85948 0.94850 0.90767 1.27681 1.07971 1.07365 0.47511 0.38711 0.29561 1.13254 0.85917 0.97555 0.85734 1.23481 1.06017 1.08167 0.37621 0.30508 0.36845 1.15933 0.83104 0.82338 0.73094 0.89360 0.89776 1.23417 0.05497 0.03978 0.43696 1.17434 0.81423 0.73645 0.61840 0.78851 0.93387 0.90985 0.02657 0.18808 0.17910 1.17435 0.81421 0.73544 0.62662 0.91826 0.82506 0.88688 0.14559 0.09065 0.15915 1.17447 0.81408 0.75294 0.61505 0.66148 0.97435 0.93495 0.03765 0.17239 0.16011 1.17430 0.81435 0.73497 0.69277 0.89576 0.85221 0.92594 0.18441 0.14555 0.21434 1.17445 0.81422 0.74847 0.58773 0.90158 0.76235 0.90806 0.16122 0.09261 0.16013 1.17470 0.81406 0.81506 0.21971 0.90297 0.77365 0.74370 0.04423 0.09675 0.12046 1.17417 0.81435 0.72806 0.71221 0.85553 0.94667 0.94382 0.14057 0.22076 0.21853 0.51202 0.25807 0.51526 0.26578 0.51166 0.30829 0.51385 0.23427 0.51469 0.24747 0.51096 0.25247 0.51448 0.26301 0.51363 0.25409 0.50946 0.29432 0.51601 0.25392 0.51647 0.30076 0.49111 0.17790 0.50637 0.24150 0.50254 0.24839 0.50318 0.25121 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 O O O N C C C C C C C H H H H H H H H H H H H H H H -0.259428 -0.436033 -0.250992 -0.101944 -0.369394 -0.376214 -0.297472 -0.634594 -0.310815 0.294710 -0.754683 0.229905 0.218963 0.180045 0.251877 0.237836 0.236573 0.222507 0.232286 0.196222 0.230071 0.182773 0.330990 0.252125 0.249077 0.245610 0.00000 1.07717015e-01 1.34345980e+00 3.86532277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2738 3.4147 0.9825 3.5638 -57.8461 -75.1820 -66.6660 -5.1859 -5.7783 0.8900 8.7187 -8.6173 -0.1013 -5.1859 -5.7783 0.8900 60.4937 15.8509 -15.1804 19.6100 13.7837 25.4920 0.0190 -7.6595 -3.4684 17.6337 -2502.1841 -725.6890 -207.3750 -128.3423 -88.8330 -117.0715 -5.0321 -22.6811 9.2735 -656.4441 -479.2683 -145.7512 -31.9818 -42.8511 7.7370 0 -555.4405033 4.958E-9 3.918E-5 6.4821033,-6.4067776,-0.0753257,-3.855599,-4.2960474,0.6616676 C01 [X(C7H15N1O3)] 0.107717 1.3434598 0.3865323 @ -0.000064017 0.000012443 -0.000097515 -0.000019381 -0.000008205 -0.000049392 -0.000104198 -0.000098837 0.000063701 -0.000030849 -0.000043600 -0.000050543 0.000075955 0.000008825 0.000081328 -0.000021027 -0.000018896 0.000049631 0.000041317 -0.000035438 0.000067195 -0.000032072 0.000021764 -0.000017920 -0.000025127 0.000030582 0.000024535 0.000122870 0.000071823 -0.000022816 0.000079207 0.000046707 0.000018216 -0.000042278 0.000017003 -0.000019713 -0.000009002 -0.000003252 -0.000048127 0.000009927 0.000000802 0.000000172 0.000013939 0.000026183 -0.000003279 -0.000016835 0.000023815 0.000004831 0.000033439 -0.000000420 -0.000020638 0.000010677 -0.000007332 0.000010718 0.000008162 -0.000012492 0.000000843 0.000003352 0.000006700 0.000000440 0.000008095 -0.000006845 0.000004958 0.000010286 -0.000017690 -0.000032367 0.000021960 0.000009205 0.000052735 -0.000021994 -0.000003004 -0.000003386 -0.000027781 0.000002016 -0.000007454 -0.000024628 -0.000021859 -0.000006155 146.07979999999998 AuxInfo=1/0/N:11,8,6,5,9,7,10,4,2,3,1/CRV:7.3,10.1/rA:26OOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s2s6;s1s3;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000218057 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:11,8,6,5,9,7,10,4,2,3,1/CRV:7.3,10.1/rA:26OOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s2s6;s1s3;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30789.inp" -scrdir="/scratch/" chk=000218057-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 000218057 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 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000267 0.000071 0.105970 0.033958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.737501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.1827596561 140 324 140 44 44 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 26 26 26 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 0 146.07979999999998 AuxInfo=1/0/N:11,8,6,5,9,7,10,4,2,3,1/CRV:7.3,10.1/rA:26OOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s2s6;s1s3;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491388 0.000000 2.334725 5.850215 0.000000 3.788065 3.806715 4.335627 0.000000 2.491919 4.905812 3.326644 1.479972 0.000000 4.461222 2.495472 4.245391 1.482346 2.484097 0.000000 1.493617 5.184744 2.759262 2.469643 1.540913 3.172421 0.000000 4.914830 4.509551 5.617643 1.476281 2.479061 2.473006 3.736311 0.000000 5.524709 1.471518 5.375545 2.506859 3.751768 1.543696 4.105768 3.231450 0.000000 1.400685 6.653757 1.253016 4.492083 3.224639 4.795346 2.456908 5.691031 5.947293 0.000000 2.401971 8.154072 2.466289 5.885085 4.514344 6.278207 3.787609 6.975007 7.457887 1.513260 0.000000 2.681435 5.062081 2.822212 2.170504 1.115027 2.668592 2.179759 3.038505 4.147815 2.930561 4.172250 0.000000 2.760152 5.842760 4.086182 2.114465 1.104988 3.398580 2.166530 2.523250 4.591466 3.700419 4.745401 1.788388 0.000000 5.170374 2.720377 4.708217 2.158244 3.050023 1.121204 4.031804 2.617174 2.186815 5.351795 6.773367 2.915777 3.845706 0.000000 3.941860 2.729712 3.313490 2.125206 2.521435 1.104556 2.822656 3.383838 2.162281 4.029389 5.524320 2.476381 3.597795 1.781773 0.000000 2.068256 5.568336 3.759402 2.796387 2.191965 3.715237 1.099928 3.892004 4.354971 3.293632 4.442180 3.096916 2.465137 4.672642 3.569791 0.000000 2.125403 4.497627 2.441497 2.707824 2.194663 2.876064 1.103952 4.152349 3.632545 2.579836 4.032536 2.583518 3.092861 3.809595 2.248132 1.809900 0.000000 5.811128 4.145505 6.416991 2.124282 3.423629 2.689076 4.505783 1.104343 2.916715 6.586697 7.933663 3.999402 3.570327 2.788520 3.753121 4.552342 4.758775 0.000000 4.899963 5.476895 6.026885 2.123433 2.707149 3.418483 3.848869 1.104251 4.108794 5.870706 7.031012 3.443327 2.314335 3.687626 4.222552 3.775615 4.495211 1.780939 0.000000 5.305724 4.897330 5.757013 2.176994 2.846979 2.844672 4.311800 1.118833 3.833667 5.900018 7.112510 3.018110 2.835765 2.550157 3.684030 4.666758 4.728342 1.795645 1.800993 0.000000 5.246130 2.053115 5.284331 2.801238 3.865556 2.181048 3.813636 3.747123 1.100891 5.760150 7.252737 4.427910 4.705098 3.098848 2.472237 3.879493 3.247835 3.510045 4.426687 4.533808 0.000000 6.190650 2.136784 6.295315 2.745356 4.181430 2.198127 4.728936 2.957544 1.110726 6.761357 8.253328 4.685926 4.823257 2.590845 3.093670 4.823433 4.452636 2.291541 3.779124 3.611316 1.792666 0.000000 6.943019 0.990869 6.180200 4.049085 5.163412 2.684282 5.681246 4.531361 2.023628 7.034750 8.515765 5.175326 6.059132 2.482477 3.032697 6.157515 5.076718 4.140280 5.579430 4.707153 2.884681 2.425275 0.000000 2.432843 8.726603 3.341979 6.097872 4.675945 6.720727 3.925964 7.081074 7.880445 2.170488 1.099254 4.517787 4.675723 7.271911 6.089584 4.357810 4.402207 8.068155 6.964245 7.276494 7.624026 8.583930 9.120401 0.000000 3.120633 8.515701 2.813930 6.622845 5.341370 6.875152 4.417649 7.818259 7.936263 2.147124 1.104195 5.029572 5.682333 7.423050 6.017214 5.017339 4.450041 8.720611 7.922752 8.012126 7.639799 8.808178 8.938009 1.800184 0.000000 3.166160 8.523666 2.786854 6.264446 4.876002 6.595271 4.457302 7.248266 7.894926 2.149583 1.103578 4.309703 5.069074 6.920960 5.852906 5.228615 4.713225 8.247015 7.351869 7.215507 7.828272 8.680382 8.770143 1.803730 1.776636 0.000000 C7H15NO3 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 0 146.07979999999998 AuxInfo=1/0/N:11,8,6,5,9,7,10,4,2,3,1/CRV:7.3,10.1/rA:26OOO1NCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s2s6;s1s3;s10;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7428428 0.4499407 0.3849639 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= 4656 NPrTT= 23281 LenC2= 4317 LenP2D= 14623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -555.180064107733 -555.260230493553 -0.080166385820 -555.296118052382 -0.035887558829 -554.968384282837 0.327733769544 -555.415183751897 -0.446799469059 -555.438346727144 -0.023162975247 -555.440437760920 -0.002091033777 -555.440499242824 -0.000061481903 -555.440507592048 -0.000008349224 -555.440474744737 0.000032847311 -555.440474699725 0.000000045011 -555.440474822370 -0.000000122644 -555.440474843448 -0.000000021078 -555.440474859413 -0.000000015965 -555.440474859509 -0.000000000096 -555.440474859513 -0.000000000004 -555.440474860 16 5.528320551285e+02 -2.575296192334e+03 8.288409026900e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122556. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.21D-15 1.23D-09 XBig12= 9.72D+01 4.78D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.21D-15 1.23D-09 XBig12= 1.81D+01 1.36D+00. 78 vectors produced by pass 2 Test12= 5.21D-15 1.23D-09 XBig12= 5.96D-02 2.59D-02. 78 vectors produced by pass 3 Test12= 5.21D-15 1.23D-09 XBig12= 1.65D-05 4.33D-04. 36 vectors produced by pass 4 Test12= 5.21D-15 1.23D-09 XBig12= 1.21D-09 5.93D-06. 3 vectors produced by pass 5 Test12= 5.21D-15 1.23D-09 XBig12= 9.02D-14 3.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.182 1.091 90.849 0.275 4.276 78.041 151.294 -6.170 156.092 -3.134 20.145 131.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT816.100S 2017-11-29T18:55:11.000+01:00 -18.80613 -18.75980 -18.75601 -13.99923 -10.03102 -9.95108 -9.93816 -9.92884 -9.92219 -9.91954 -9.90901 -1.00601 -0.92903 -0.92165 -0.84428 -0.70952 -0.67794 -0.66495 -0.61095 -0.57638 -0.52752 -0.50217 -0.45656 -0.44986 -0.43310 -0.42356 -0.41638 -0.40994 -0.40033 -0.38118 -0.37701 -0.35983 -0.35794 -0.34783 -0.33645 -0.33124 -0.31795 -0.31049 -0.29709 -0.27109 -0.25762 -0.22833 -0.21722 -0.16928 -0.04591 0.03252 0.04586 0.07955 0.08793 0.10042 0.10279 0.11052 0.11789 0.12700 0.13194 0.14165 0.14675 0.15067 0.15329 0.16439 0.16793 0.17283 0.18643 0.18894 0.19638 0.21444 0.21600 0.22382 0.23081 0.24929 0.25404 0.25934 0.27074 0.27583 0.28961 0.32025 0.32207 0.33660 0.34303 0.36176 0.37262 0.38054 0.38967 0.40115 0.40899 0.42459 0.43993 0.45388 0.48038 0.50563 0.53156 0.60032 0.63248 0.64241 0.69622 0.71309 0.72321 0.76379 0.78414 0.81825 0.83649 0.84040 0.84507 0.86785 0.89795 0.91022 0.91548 0.92049 0.96168 0.99223 0.99898 1.02788 1.05172 1.06520 1.08442 1.09619 1.10480 1.13486 1.14019 1.16517 1.18180 1.21504 1.25137 1.31727 1.37263 1.47716 1.63444 1.64543 1.70960 22.35917 22.47343 22.50677 22.55693 22.60225 22.61427 22.63036 31.51878 41.47821 41.50168 41.52053 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 O O O N C C C C C C C H H H H H H H H H H H H H H H -0.259434 -0.436061 -0.250987 -0.102002 -0.369255 -0.376050 -0.297512 -0.634605 -0.310754 0.294723 -0.754681 0.229867 0.218931 0.180000 0.251814 0.237843 0.236578 0.222511 0.232283 0.196212 0.230033 0.182749 0.330999 0.252118 0.249074 0.245606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.259434 -0.105062 -0.250987 -0.102002 0.079543 0.055764 0.176909 0.016401 0.102028 0.294723 -0.007884 0.00000 -1.98425273e-01 1.30311691e+00 -4.77698126e-01 1.14182343e+02 1.09059156e+00 9.08490564e+01 2.74699352e-01 4.27598118e+00 7.80409979e+01 -42.6134 -14.6451 -7.3070 0.0004 0.0009 0.0010 3.4664 21.6930 38.8767 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 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 -42.5493 20.8906 38.5860 49.5924 75.3708 82.8922 119.5392 187.3415 197.2502 243.6815 284.0941 293.8286 305.4256 346.3065 378.9455 402.4375 453.6725 505.0640 580.4088 625.9439 763.0438 793.5567 811.8447 844.7270 945.1690 956.9420 1001.2658 1024.7291 1032.2571 1046.5090 1055.4095 1069.9556 1076.3161 1110.1304 1140.7196 1187.4645 1198.0270 1241.8448 1257.7933 1289.3424 1298.3998 1315.3628 1328.4993 1348.6193 1377.1850 1383.7940 1385.8255 1435.3581 1447.3130 1456.0247 1458.5808 1466.9052 1471.5094 1478.1136 1481.7847 1486.0493 1643.0908 2846.4144 2867.5220 2911.8756 2962.9950 3008.3339 3026.2929 3034.7056 3044.7091 3049.4869 3081.6403 3096.1868 3099.4392 3127.4124 3139.5147 3557.5418 1.0841 5.0093 3.1214 3.1202 3.3245 2.8354 2.9011 3.0047 1.4918 1.5819 2.4303 2.8718 1.4759 3.4423 3.0841 2.7067 3.2586 3.3401 3.3579 4.4750 2.1285 1.1725 1.7382 3.5975 6.5747 4.1082 1.8792 2.3754 2.1208 1.6243 1.8958 3.0029 2.2039 1.2883 1.5181 1.7363 3.3066 1.7100 1.5993 1.1426 1.1751 1.3984 1.3519 1.2291 1.3091 1.2636 1.2857 1.1554 1.0856 1.0730 1.0486 1.0785 1.0536 1.0768 1.0845 1.0640 9.6526 1.0708 1.0563 1.0692 1.0696 1.0365 1.0737 1.0631 1.0878 1.0878 1.1005 1.0971 1.0964 1.1068 1.1012 1.0661 0.0012 0.0013 0.0027 0.0045 0.0111 0.0115 0.0244 0.0621 0.0342 0.0553 0.1156 0.1461 0.0811 0.2432 0.2609 0.2583 0.3952 0.5020 0.6665 1.0330 0.7302 0.4350 0.6750 1.5125 3.4606 2.2165 1.1100 1.4696 1.3315 1.0481 1.2442 2.0255 1.5042 0.9354 1.1639 1.4425 2.7962 1.5538 1.4907 1.1192 1.1671 1.4255 1.4058 1.3171 1.4629 1.4256 1.4548 1.4025 1.3399 1.3403 1.3143 1.3674 1.3441 1.3861 1.4030 1.3844 15.3539 5.1114 5.1176 5.3415 5.5327 5.5269 5.7937 5.7686 5.9415 5.9603 6.1573 6.1965 6.2055 6.3780 6.3948 7.9497 1.8206 0.3854 2.6091 5.1773 3.5331 1.4608 1.3175 0.2049 1.4371 4.9036 46.8380 12.9855 107.0530 1.8549 48.6064 0.3919 11.5522 3.7902 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