Gaussian 09 GINC-KIMIK2064 CBGUSER 000191363 EM64L-G09RevD.01 20-Oct-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 134.0691 0 1 AuxInfo=1/0/N:9,7,5,6,8,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s1;s5s6;s4s6;s5;s2s3s8;s5;s6;s7;s7;s8;s4;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10610.inp" -scrdir="/scratch/" chk=000191363.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 6 20 10 21 10 5 8 16 7 9 11 7 8 12 13 14 10 15 17 18 19 1.4373 0.9756 1.3818 0.9942 1.2044 1.506 1.4887 1.0243 1.5508 1.5285 1.1166 1.5379 1.5553 1.109 1.1013 1.1047 1.5227 1.1263 1.0982 1.1008 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 8 4 4 4 7 7 9 1 1 1 7 7 8 5 5 5 6 6 13 4 4 4 6 6 10 5 5 5 17 17 18 2 2 3 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 20 21 8 16 16 7 9 11 9 11 11 7 8 12 8 12 12 6 13 14 13 14 14 6 10 15 10 15 15 17 18 19 18 19 19 3 8 8 111.0234 112.3394 107.8787 111.275 110.1858 106.5308 108.7893 109.3587 111.9391 110.6753 109.4658 111.126 103.4289 109.0505 106.3404 113.2104 113.2597 105.8376 111.648 110.7857 111.8336 110.2884 106.5174 108.0395 106.1092 112.2112 113.6667 109.4145 107.4388 110.833 111.2801 111.7636 106.3788 108.1218 108.2494 119.461 111.7264 128.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 20 20 20 21 21 8 8 8 16 16 16 5 5 5 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 4 4 6 6 15 15 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 10 10 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 8 12 3 8 7 9 11 7 9 11 6 10 15 6 10 15 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 5 13 14 5 13 14 5 13 14 4 10 15 4 10 15 4 10 15 2 3 2 3 2 3 71.5095 -174.7653 -53.9699 -2.8462 178.5449 23.325 -97.5152 142.9712 -97.6524 141.5075 21.9938 -15.3927 106.8483 -136.0955 106.2622 -131.4968 -14.4406 -22.0453 -143.9506 97.5057 96.7547 -25.1505 -143.6943 -140.8339 97.2609 -21.2828 -55.7887 62.3753 -176.4696 -173.2435 -55.0794 66.0756 63.6582 -178.1778 -57.0227 124.4756 -113.7384 4.5981 12.5911 134.3771 -107.2864 -112.4024 9.3836 127.7201 -115.7561 126.7697 6.6772 1.3829 -116.0912 123.8162 126.3462 8.872 -111.2205 -93.7923 87.7619 24.7956 -153.6502 145.9991 -32.4467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3304 LenP2D= 12049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.59D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00233 0.00292 0.00388 0.00859 0.01082 0.01983 0.02701 0.03554 0.04199 0.04534 0.04922 0.04997 0.05462 0.05514 0.05656 0.05838 0.05938 0.06107 0.06183 0.06719 0.06903 0.07978 0.10380 0.12106 0.14059 0.15022 0.15423 0.15979 0.16067 0.16180 0.16785 0.19476 0.20569 0.24196 0.25275 0.27130 0.27861 0.28944 0.29556 0.30437 0.31264 0.31676 0.32401 0.33063 0.33184 0.33406 0.33650 0.33850 0.34452 0.36237 0.40492 0.43908 0.47921 0.49048 0.52055 0.92331 RFO step: Lambda=-7.30601949D-08. 1 2 3 0.00152444 0.00000176 0.00000000 0.00002160 0.00002156 0.00002156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.77676 1.86949 2.65238 1.88085 2.36291 2.82606 2.79712 1.93008 2.93845 2.92050 2.09404 2.92587 2.93212 2.08987 2.08684 2.09038 2.89058 2.09486 2.08627 2.08781 2.09188 1.90723 1.89874 1.94904 2.04035 2.01473 1.80469 1.95000 1.90762 1.97642 1.92803 1.89543 1.99532 1.86870 1.92946 1.80745 1.93503 1.92230 1.81245 1.96912 1.92655 1.96914 1.88439 1.89957 1.83240 1.90681 1.97996 2.00564 1.88691 1.85577 1.92126 1.93020 1.93953 1.87770 1.89430 1.89937 2.12500 1.97106 2.18609 1.38115 -2.91104 -0.81693 -0.05167 3.04327 0.26060 -1.87069 2.31425 -2.11384 2.03806 -0.06019 0.12495 2.28465 -1.93161 2.51139 -1.61210 0.45482 -0.53968 -2.67754 1.47617 1.57383 -0.56402 -2.69350 -2.57900 1.56634 -0.56314 -1.01881 1.05373 -3.11795 -3.04816 -0.97562 1.13588 1.08657 -3.12408 -1.01258 2.64567 -1.49967 0.60021 0.61888 2.75672 -1.42659 -1.44234 0.69550 2.79538 -2.57498 1.61297 -0.45628 -0.46052 -2.55576 1.65818 1.60952 -0.48571 -2.55496 -1.40466 1.68835 0.64897 -2.54121 2.73559 -0.45458 -0.00002 0.00000 0.00005 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00027 0.00001 0.00032 0.00000 -0.00007 -0.00030 -0.00032 -0.00010 -0.00002 0.00008 -0.00003 0.00009 0.00017 0.00001 0.00005 0.00004 0.00025 -0.00008 0.00004 -0.00001 0.00001 0.00005 -0.00002 0.00004 0.00058 0.00073 -0.00027 -0.00006 0.00003 0.00010 0.00003 0.00014 0.00017 0.00007 0.00020 -0.00013 -0.00022 -0.00011 0.00004 0.00015 -0.00007 -0.00005 0.00001 -0.00007 0.00006 -0.00063 0.00013 0.00025 0.00004 0.00016 0.00002 -0.00024 0.00009 0.00000 -0.00002 0.00016 0.00010 -0.00008 -0.00003 -0.00151 -0.00153 -0.00151 -0.00025 -0.00071 0.00137 0.00144 0.00128 -0.00053 -0.00046 -0.00063 -0.00159 -0.00160 -0.00174 0.00022 0.00021 0.00007 -0.00062 -0.00067 -0.00062 -0.00081 -0.00086 -0.00081 -0.00052 -0.00057 -0.00053 -0.00148 -0.00162 -0.00153 -0.00117 -0.00131 -0.00122 -0.00138 -0.00152 -0.00143 -0.00028 -0.00010 -0.00022 -0.00037 -0.00019 -0.00031 -0.00006 0.00012 0.00000 0.00104 0.00164 0.00124 0.00120 0.00180 0.00141 0.00082 0.00142 0.00102 -0.00101 -0.00149 -0.00122 -0.00170 -0.00091 -0.00138 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00011 0.00001 0.00006 -0.00006 0.00003 0.00003 -0.00011 -0.00002 -0.00004 -0.00002 -0.00009 0.00002 0.00002 0.00001 0.00000 0.00006 -0.00008 0.00006 0.00023 0.00011 0.00000 0.00006 0.00014 -0.00008 -0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00011 -0.00006 0.00001 -0.00007 -0.00012 -0.00001 0.00000 0.00015 0.00006 -0.00010 -0.00012 -0.00011 0.00024 0.00010 0.00000 0.00007 -0.00008 -0.00003 0.00007 -0.00007 0.00003 -0.00011 0.00016 -0.00004 -0.00064 -0.00053 -0.00053 0.00009 0.00024 -0.00004 0.00002 -0.00007 -0.00053 -0.00047 -0.00056 0.00005 0.00021 0.00005 0.00058 0.00074 0.00059 0.00005 0.00016 0.00018 0.00008 0.00019 0.00021 -0.00008 0.00004 0.00005 -0.00008 0.00001 -0.00002 -0.00007 0.00002 -0.00001 0.00011 0.00020 0.00016 0.00008 -0.00012 0.00006 0.00003 -0.00017 0.00001 -0.00001 -0.00021 -0.00003 -0.00006 0.00002 -0.00020 -0.00005 0.00003 -0.00019 -0.00006 0.00002 -0.00020 -0.00184 -0.00168 -0.00190 -0.00174 -0.00163 -0.00148 -0.00025 0.00000 0.00031 0.00002 -0.00006 -0.00034 -0.00020 -0.00009 0.00002 0.00002 0.00000 0.00010 0.00007 -0.00001 0.00002 0.00001 0.00016 -0.00006 0.00006 0.00000 0.00001 0.00012 -0.00010 0.00024 0.00078 0.00081 -0.00022 -0.00002 0.00016 0.00001 -0.00006 0.00012 0.00011 0.00005 0.00021 0.00003 -0.00029 -0.00011 0.00002 0.00000 -0.00010 -0.00006 0.00013 0.00000 0.00003 -0.00079 0.00001 0.00047 0.00012 0.00018 0.00009 -0.00033 0.00006 0.00007 -0.00009 0.00019 -0.00002 0.00008 -0.00008 -0.00217 -0.00205 -0.00204 -0.00016 -0.00046 0.00133 0.00147 0.00122 -0.00107 -0.00094 -0.00118 -0.00154 -0.00141 -0.00171 0.00082 0.00095 0.00065 -0.00056 -0.00050 -0.00043 -0.00072 -0.00067 -0.00060 -0.00060 -0.00055 -0.00048 -0.00154 -0.00160 -0.00154 -0.00126 -0.00131 -0.00125 -0.00127 -0.00133 -0.00127 -0.00020 -0.00021 -0.00016 -0.00032 -0.00034 -0.00029 -0.00007 -0.00009 -0.00004 0.00096 0.00165 0.00105 0.00112 0.00181 0.00121 0.00075 0.00144 0.00083 -0.00288 -0.00319 -0.00310 -0.00341 -0.00254 -0.00286 2.77651 1.86949 2.65269 1.88088 2.36286 2.82572 2.79693 1.92999 2.93847 2.92053 2.09405 2.92597 2.93219 2.08986 2.08685 2.09040 2.89074 2.09480 2.08632 2.08782 2.09189 1.90734 1.89865 1.94928 2.04113 2.01554 1.80447 1.94998 1.90778 1.97643 1.92797 1.89555 1.99543 1.86875 1.92966 1.80749 1.93474 1.92219 1.81247 1.96912 1.92646 1.96908 1.88452 1.89957 1.83244 1.90602 1.97997 2.00610 1.88703 1.85595 1.92135 1.92988 1.93959 1.87777 1.89421 1.89956 2.12498 1.97114 2.18601 1.37898 -2.91309 -0.81897 -0.05183 3.04280 0.26193 -1.86922 2.31547 -2.11491 2.03712 -0.06138 0.12341 2.28324 -1.93332 2.51220 -1.61115 0.45547 -0.54024 -2.67804 1.47574 1.57311 -0.56469 -2.69409 -2.57960 1.56579 -0.56362 -1.02035 1.05214 -3.11949 -3.04942 -0.97693 1.13463 1.08529 -3.12540 -1.01384 2.64548 -1.49988 0.60005 0.61855 2.75638 -1.42687 -1.44242 0.69541 2.79535 -2.57402 1.61463 -0.45523 -0.45940 -2.55394 1.65939 1.61027 -0.48427 -2.55413 -1.40754 1.68516 0.64587 -2.54462 2.73305 -0.45744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.008563 0.001524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.014142e-08 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 6 20 10 21 10 5 8 16 7 9 11 7 8 12 13 14 10 15 17 18 19 1.4694 0.9893 1.4036 0.9953 1.2504 1.4955 1.4802 1.0214 1.555 1.5455 1.1081 1.5483 1.5516 1.1059 1.1043 1.1062 1.5296 1.1086 1.104 1.1048 1.107 -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 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 6 10 5 5 8 4 4 4 7 7 9 1 1 1 7 7 8 5 5 5 6 6 13 4 4 4 6 6 10 5 5 5 17 17 18 2 2 3 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 20 21 8 16 16 7 9 11 9 11 11 7 8 12 8 12 12 6 13 14 13 14 14 6 10 15 10 15 15 17 18 19 18 19 19 3 8 8 109.2762 108.79 111.6716 116.9037 115.4357 103.4011 111.7269 109.2984 113.2407 110.4682 108.6003 114.3235 107.0688 110.5498 103.5594 110.8693 110.1396 103.8456 112.8224 110.3833 112.8235 107.9676 108.8372 104.9889 109.252 113.4433 114.9145 108.1121 106.3278 110.0799 110.5925 111.1269 107.5841 108.5354 108.8257 121.7533 112.9333 125.2536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 20 20 20 21 21 8 8 8 16 16 16 5 5 5 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 4 4 6 6 15 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 6 6 10 10 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 7 8 12 3 8 7 9 11 7 9 11 6 10 15 6 10 15 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 5 13 14 5 13 14 5 13 14 4 10 15 4 10 15 4 10 15 2 3 2 3 2 79.1343 -166.7906 -46.8069 -2.9605 174.3663 14.9313 -107.1825 132.5965 -121.114 116.7721 -3.4488 7.1593 130.9007 -110.6731 143.8918 -92.3668 26.0594 -30.9216 -153.4116 84.5784 90.174 -32.316 -154.326 -147.7656 89.7444 -32.2655 -58.3735 60.3746 -178.6455 -174.6468 -55.8987 65.0812 62.2556 -178.9963 -58.0164 151.586 -85.9248 34.3897 35.459 157.9482 -81.7373 -82.64 39.8492 160.1637 -147.5354 92.4165 -26.1428 -26.386 -146.4341 95.0066 92.2187 -27.8294 -146.3887 -80.481 96.7353 37.1831 -145.6005 156.7379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 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0.00386 -0.01603 -0.00592 -0.00309 0.04634 -0.00436 -0.08060 -0.02335 -0.02144 0.00555 -0.00757 0.01845 0.00403 -0.06671 0.03809 -0.01207 0.01687 -0.01319 0.07056 -0.05591 0.02753 -0.04760 -0.03756 0.07039 -0.02515 0.01584 -0.09280 -0.03099 -0.10340 -0.09737 -0.40175 0.00504 -0.14290 -0.19238 -0.04449 0.09077 -0.06018 0.05309 -0.24948 -0.45570 0.02551 -0.00559 0.28123 0.36104 0.87857 -0.04775 0.28324 -0.20608 0.22757 -0.08542 -0.30546 -0.18071 -0.08861 0.36757 -0.03337 0.12208 0.40429 0.09606 -0.23958 0.41119 -0.00163 -0.00449 0.00153 -0.00926 -0.00153 -0.00066 0.00192 -0.00575 -0.02146 0.00881 0.00005 0.00058 0.00013 -0.00038 0.00026 0.00035 0.00111 0.00035 -0.00025 0.00003 -0.00241 0.01303 0.00009 -0.01149 0.00338 -0.03158 0.00839 -0.04458 0.05149 -0.01976 0.05922 0.03860 -0.08438 -0.02985 -0.01182 0.05535 -0.00599 -0.04862 0.01117 -0.02685 0.00232 0.01429 -0.06107 0.00933 0.07380 -0.04325 -0.01987 0.00820 0.06377 0.05653 0.91790 0.27183 0.52686 0.35280 0.41723 -0.68189 -0.16892 -0.43668 0.56070 0.14430 -0.44813 -0.03493 -0.08247 -0.01249 -0.18096 0.10788 0.35503 0.05215 -0.59617 0.03752 0.08035 0.05175 0.08301 0.04510 -0.08768 -0.26404 0.28307 -0.23831 0.14250 0.23045 -0.21897 -0.31319 0.20525 -0.16290 -0.17259 0.06058 -0.28923 -0.49519 0.08039 0.18797 -0.05216 -0.11631 0.15647 -0.28330 0.26619 0.18437 0.16742 -0.40331 0.42579 -0.58398 0.25215 1.87515 -0.28063 -0.11551 0.03337 -0.36546 -0.55242 -0.15242 -0.05718 0.09701 -0.20969 0.21104 0.15144 -0.29950 -0.28612 0.25667 0.05066 -0.14700 0.44514 0.00021 0.18488 -0.33941 -0.03550 0.00593 0.00100 -0.04836 -0.00527 -0.00083 0.02272 -0.01862 -0.00833 0.00199 0.00033 0.00009 -0.00008 -0.00005 0.00040 0.00004 0.00003 -0.00011 -0.00006 0.00006 0.07834 0.02415 0.09739 -0.01638 0.03360 -0.04852 -0.08281 0.14572 0.12152 0.05527 0.03437 0.04216 0.04581 -0.07106 0.03593 0.01530 -0.02239 0.00217 -0.05541 0.06545 0.11323 -0.03044 0.00757 -0.00674 -0.01716 0.00302 -0.00504 0.01705 -0.02295 0.00626 -0.04954 0.18740 -0.02719 0.01548 0.01182 -0.01385 0.04210 0.01898 -0.01023 0.06290 0.00663 -0.04774 0.01104 -0.05064 0.04893 -0.03491 -0.00754 -0.05972 -0.01933 -0.00576 -0.05004 0.02009 -0.03432 -0.00492 -0.01537 -0.01436 -0.00423 0.05380 -0.06096 0.06318 -0.01540 -0.02742 0.03315 0.04924 -0.05481 0.02792 0.01955 -0.18329 -0.00234 0.02865 0.21814 -0.27889 0.07405 -0.00680 -0.11849 -0.20084 0.36851 0.15632 0.37668 0.17736 0.46084 -0.05443 -0.38960 0.02958 -0.31305 0.35942 0.17143 0.30020 -0.01490 -0.25748 -0.18534 0.16706 0.13532 0.62435 0.14962 -0.01682 -0.51412 0.18709 0.18396 -0.25031 0.32498 0.25118 -0.01224 -0.01079 -0.00105 0.00400 -0.00560 0.00207 0.00348 -0.02286 0.00211 0.01388 0.00033 0.00006 -0.00012 -0.00005 -0.00044 0.00104 0.00155 -0.00001 0.00001 0.00021 0.01054 -0.00373 -0.00315 -0.00861 0.01454 -0.01909 -0.03517 0.06816 0.05956 0.03063 0.02767 0.03742 0.02683 -0.03318 0.00768 0.00836 -0.00028 0.00359 -0.04889 0.05624 0.08393 -0.02730 0.00515 -0.00801 -0.02062 0.00547 0.01898 0.01379 -0.06476 0.03572 -0.30957 1.30559 -0.26383 0.13075 0.13262 -0.13356 0.27622 0.22651 0.08453 0.51867 0.20842 -0.41692 0.11364 -0.14411 0.34939 -0.22855 0.03977 -0.27638 0.08147 -0.27597 -0.42827 0.22563 -0.00273 -0.05966 0.02386 0.05852 -0.56876 0.17624 -0.05082 0.45442 0.03930 -0.08057 -0.20679 0.15963 -0.05052 0.51484 0.15174 0.05129 -0.06639 0.07761 0.14068 -0.06503 0.00907 -0.00866 -0.02791 0.44504 -0.91246 -0.27007 -1.15268 -0.58321 -1.00316 -0.23567 0.40273 -0.53138 0.10838 -0.76486 -0.36524 -0.22145 0.17177 -0.23578 -0.12763 -0.28543 0.11856 0.10744 0.12818 0.51349 -0.22947 -0.17604 -0.02705 0.35671 -0.27244 -0.20124 -0.02162 0.04404 -0.03744 -0.06178 -0.02695 0.01901 0.00391 -0.00095 -0.00661 0.00436 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 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 19 H 1S 2S 20 H 1S 2S 21 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85951 0.94209 0.90354 1.33525 0.96386 1.16400 0.53565 0.20022 0.41985 1.13230 0.85946 0.94791 0.87686 1.21919 1.19262 1.05820 0.45575 0.43097 0.26850 1.13245 0.85922 0.97523 0.82607 1.05986 1.08942 1.26347 0.27495 0.31500 0.40167 1.15946 0.83086 0.84204 0.77606 0.88323 1.19624 0.93893 0.09716 0.46246 0.12090 1.17443 0.81413 0.73688 0.55553 0.85277 0.86962 0.84471 0.10969 0.05121 0.11909 1.17446 0.81408 0.74911 0.55327 0.90070 0.75077 0.89712 0.10321 0.02039 0.13964 1.17429 0.81417 0.72861 0.62343 0.86090 0.89342 0.92150 0.09559 0.17217 0.19351 1.17435 0.81400 0.73471 0.63406 0.83905 0.86123 0.90610 0.02611 0.10179 0.21824 1.17423 0.81428 0.72755 0.67894 0.93249 0.89270 0.89900 0.23183 0.18268 0.18511 1.17464 0.81388 0.81647 0.19080 0.82754 0.83162 0.78959 0.12760 0.14290 0.06513 0.51589 0.25304 0.51536 0.22247 0.51507 0.26435 0.51130 0.25631 0.49907 0.20425 0.50732 0.21798 0.51238 0.25423 0.50959 0.23765 0.51620 0.28240 0.49594 0.16504 0.47144 0.15307 2.3166 -2.0472 2.3919 3.9088 -60.8312 -58.8083 -57.1886 -0.5803 -6.8290 1.4909 -1.8885 0.1344 1.7541 -0.5803 -6.8290 1.4909 -15.7504 -24.1505 12.9836 -5.4145 -6.7438 16.5312 -9.7294 1.6649 30.3420 -10.3159 -823.6453 -562.8439 -263.3700 54.8595 -68.3834 29.9268 -37.6625 -49.2590 -11.5988 -258.3655 -170.6602 -166.2014 18.1154 -33.4254 6.6782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:9,7,5,6,8,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s1;s5s6;s4s6;s5;s2s3s8;s5;s6;s7;s7;s8;s4;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757702 0.000000 4.169946 2.319644 0.000000 3.606005 3.098924 3.291558 0.000000 3.742616 3.876310 4.645128 1.495487 0.000000 1.469401 2.864718 3.719280 2.405490 2.442832 0.000000 2.535851 4.024826 4.877660 2.394221 1.554960 1.548305 0.000000 2.430030 2.446007 2.472087 1.480174 2.462171 1.551609 2.435411 0.000000 4.705366 3.908486 5.253604 2.517160 1.545465 3.273727 2.588993 3.457476 0.000000 3.311287 1.403578 1.250400 2.454331 3.616670 2.597480 3.770705 1.529628 4.159067 0.000000 4.494166 4.916245 5.417291 2.135362 1.108121 3.365690 2.202478 3.276179 2.169996 4.514564 0.000000 2.126739 2.356609 3.873404 2.932156 2.881652 1.105912 2.200057 2.193665 3.178821 2.663586 3.937038 0.000000 3.049798 4.570640 5.771312 3.350981 2.229231 2.223326 1.104306 3.410973 2.708101 4.593277 2.779390 2.471578 0.000000 2.607410 4.837773 5.276581 2.852395 2.199939 2.162766 1.106183 2.829067 3.499837 4.318629 2.398085 3.071657 1.797768 0.000000 2.417325 3.321582 2.606044 2.173800 3.175204 2.169293 2.959150 1.108554 4.403114 2.126517 3.747532 3.032342 3.999938 2.943530 0.000000 4.286906 3.856572 3.495210 1.021353 2.159151 3.273222 3.148762 2.129011 3.235486 2.986304 2.328523 3.912311 4.150394 3.328254 2.401811 0.000000 5.582454 4.234456 5.396407 2.763228 2.186062 4.128595 3.536737 3.952844 1.104004 4.455077 2.520579 4.049434 3.779832 4.344786 4.874850 3.232444 0.000000 4.447564 3.146393 4.876267 2.787036 2.193215 3.017982 2.818602 3.332855 1.104824 3.721912 3.094731 2.570547 2.859097 3.881053 4.396833 3.675249 1.782256 0.000000 5.207510 4.853450 6.304913 3.479183 2.201618 3.881141 2.899650 4.357451 1.106978 5.170354 2.510135 3.761261 2.624147 3.732552 5.243672 4.148584 1.794775 1.798707 0.000000 0.989292 4.247891 4.985056 4.371720 4.259908 2.024256 2.879033 3.292102 5.038090 4.068765 5.023899 2.321913 3.036717 3.014393 3.399083 5.131686 6.010923 4.698781 5.379600 0.000000 4.612702 0.995305 2.385836 3.906450 4.783662 3.837728 5.017494 3.301157 4.703077 1.964842 5.793585 3.298369 5.550788 5.818089 4.062556 4.546161 4.881825 3.902112 5.661320 5.083801 0.000000 1.7028076 1.0757221 0.8388494 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3300 LenP2D= 11882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.25D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -514.741027065005 -514.830547861417 -0.089520796412 -514.920090398903 -0.089542537485 -514.169887861884 0.750202537018 -514.913606290378 -0.743718428493 -515.002383547438 -0.088777257060 -515.003506336958 -0.001122789521 -515.003642123333 -0.000135786375 -515.003660457799 -0.000018334466 -515.003739881415 -0.000079423616 -515.003739639300 0.000000242115 -515.003740117799 -0.000000478499 -515.003740193181 -0.000000075382 -515.003740215521 -0.000000022340 -515.003740215840 -0.000000000319 -515.003740215845 -0.000000000006 -515.003740215841 0.000000000004 -515.003740216 17 5.130975086058e+02 -2.371565656026e+03 7.608868648385e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29212103. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.11418016e-01 -8.05424708e-01 9.41050019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010602777 -0.017956226 -0.019145753 0.009548223 -0.001999727 0.029473700 -0.045181798 0.035330898 -0.042987377 0.007914218 -0.010642041 -0.004615419 0.005167200 0.005839053 -0.002835317 -0.003413306 0.000798759 0.001178927 0.007055342 0.002512850 0.005955067 -0.007087181 0.005280105 -0.003419316 -0.000455628 0.007501234 0.003332067 0.024974559 -0.031912416 0.022352608 -0.006234481 0.001866539 0.001497665 0.003286948 0.005060634 -0.002112743 0.000789453 0.002179901 0.002520123 -0.003156536 -0.000550674 -0.003478359 0.007204557 0.006254085 0.010965938 0.000466522 0.001000047 -0.003819233 0.001690436 0.002641186 -0.003585682 -0.000998160 -0.002455946 0.000840774 0.007112701 -0.002015509 0.005375711 0.002622795 -0.009464215 0.007212783 -0.000703088 0.000731463 -0.004706165 0.045181798 0.012727628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.014500881133 -515.014780643013 -0.000279761880 -515.014778991446 0.000001651567 -515.014782465875 -0.000003474428 -515.014993330863 -0.000210864989 -515.014991839816 0.000001491047 -515.014993762496 -0.000001922680 -515.014993752005 0.000000010491 -515.014993782468 -0.000000030463 -515.014993782937 -0.000000000469 -515.014993782982 -0.000000000045 -515.014993782984 -0.000000000001 -515.014993783 12 5.126590425196e+02 -2.347073085677e+03 7.488967227791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209996. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -18.806914 -18.766442 -18.761872 -13.987956 -10.029976 -9.958824 -9.945296 -9.938622 -9.899312 -9.879035 -1.011639 -0.934938 -0.931069 -0.843517 -0.702786 -0.691771 -0.628772 -0.570655 -0.535185 -0.520422 -0.491530 -0.462808 -0.416867 -0.408601 -0.402373 -0.392938 -0.369347 -0.363587 -0.351692 -0.343887 -0.330997 -0.323896 -0.309040 -0.298824 -0.279378 -0.270716 -0.232300 -0.221100 -0.175138 -0.050678 0.028342 0.037802 0.064734 0.091058 0.105281 0.113570 0.126726 0.129184 0.131828 0.140371 0.151076 0.165410 0.178338 0.181964 0.195597 0.205883 0.214907 0.222153 0.253659 0.259379 0.262908 0.286200 0.297478 0.308248 0.311355 0.342923 0.352677 0.373720 0.390049 0.402629 0.422346 0.430186 0.433409 0.452190 0.454378 0.477373 0.495831 0.531276 0.544100 0.574945 0.607271 0.631843 0.671879 0.702272 0.725447 0.726742 0.777939 0.795883 0.804803 0.846778 0.851426 0.863852 0.897698 0.930146 0.963092 0.976338 1.006162 1.027329 1.034417 1.047535 1.089389 1.095983 1.143325 1.182399 1.231335 1.263716 1.343033 1.409134 1.507685 1.604417 1.705253 1.714750 22.372619 22.496311 22.556408 22.625431 22.643317 22.658718 31.504758 41.450668 41.513441 41.540375 29.116304 29.118429 29.117080 22.048995 15.957216 15.959864 15.957106 15.960998 15.956168 15.956618 2.508867 2.514597 2.857461 1.715939 1.493164 1.719276 1.502690 1.796023 1.589710 1.450716 1.337843 1.319530 1.826736 1.970925 1.619206 1.192456 1.388188 1.453357 1.692551 1.450653 1.993266 1.387425 1.396003 1.279662 1.920756 2.358364 2.366954 2.274480 1.803944 2.350334 1.505018 1.526466 1.251639 1.193769 1.363511 1.300741 1.599185 1.590118 1.369589 1.847644 1.685792 1.416514 1.437946 1.451860 1.387419 1.421607 1.409139 1.431268 1.535957 1.942947 1.712314 1.883348 1.541962 1.479705 1.506358 1.691637 1.496874 2.009357 2.139208 1.953130 2.442220 2.355241 2.685286 2.217190 1.856883 2.783711 1.733644 2.181759 1.888209 2.361942 2.644996 2.479603 2.455790 2.452063 2.283031 2.322436 2.831767 2.627034 2.666394 2.833878 2.900276 3.084563 3.079105 3.007719 2.885824 2.809256 2.920755 2.960404 2.726430 2.759316 2.625714 2.637233 2.709953 2.695758 2.648598 3.079886 3.005645 2.914839 3.652751 4.765560 5.143778 4.959708 57.411597 57.412311 57.407705 57.389049 57.393800 57.370596 80.072601 105.855021 105.848081 105.841936 5.126590425196D+02 PT1864.800S 2017-10-20T08:49:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.456265 -0.441757 -0.197333 -0.307318 -0.128064 -0.102750 -0.477584 -0.309630 -0.718801 0.219847 0.231064 0.262175 0.220581 0.232383 0.296676 0.274706 0.233391 0.252761 0.201399 0.339023 0.375495 0.00000 -9.95882 -9.94530 -9.93862 -9.89931 -9.87903 -1.01164 -0.93494 -0.93107 -0.84352 -0.70279 -0.69177 -0.62877 -0.57066 -0.53519 -0.52042 -0.49153 -0.46281 -0.41687 -0.40860 -0.40237 -0.39294 -0.36935 -0.36359 -0.35169 -0.34389 -0.33100 -0.32390 -0.30904 -0.29882 -0.27938 -0.27072 -0.23230 -0.22110 -0.17514 -0.05068 0.02834 0.03780 0.06473 0.09106 0.10528 0.11357 0.12673 0.12918 0.13183 0.14037 0.15108 0.16541 0.17834 0.18196 0.19560 0.20588 0.21491 0.22215 0.25366 0.25938 0.26291 0.28620 0.29748 0.30825 0.31136 0.34292 0.35268 0.37372 0.39005 0.40263 0.42235 0.43019 0.43341 0.45219 0.45438 0.47737 0.49583 0.53128 0.54410 0.57495 0.60727 0.63184 0.67188 0.70227 0.72545 0.72674 0.77794 0.79588 0.80480 0.84678 0.85143 0.86385 0.89770 0.93015 0.96309 0.97634 1.00616 1.02733 1.03442 1.04753 1.08939 1.09598 1.14332 1.18240 1.23134 1.26372 1.34303 1.40913 1.50768 1.60442 1.70525 1.71475 22.37262 22.49631 22.55641 22.62543 22.64332 22.65872 31.50476 41.45067 41.51344 41.54037 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 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 -18.80691 -18.76644 -18.76187 -13.98796 -10.02998 -9.95882 -9.94530 -9.93862 -9.89931 -9.87903 -1.01164 -0.93494 -0.93107 -0.84352 -0.70279 -0.69177 -0.62877 -0.57066 -0.53519 -0.52042 -0.49153 -0.46281 -0.41687 -0.40860 -0.40237 -0.39294 -0.36935 -0.36359 -0.35169 -0.34389 -0.33100 -0.32390 -0.30904 -0.29882 -0.27938 -0.27072 -0.23230 -0.22110 -0.17514 -0.05068 0.02834 0.03780 0.06473 0.09106 0.10528 0.11357 0.12673 0.12918 0.13183 0.14037 0.15108 0.16541 0.17834 0.18196 0.19560 0.20588 0.21491 0.22215 0.25366 0.25938 0.26291 0.28620 0.29748 0.30825 0.31136 0.34292 0.35268 0.37372 0.39005 0.40263 0.42235 0.43019 0.43341 0.45219 0.45438 0.47737 0.49583 0.53128 0.54410 0.57495 0.60727 0.63184 0.67188 0.70227 0.72545 0.72674 0.77794 0.79588 0.80480 0.84678 0.85143 0.86385 0.89770 0.93015 0.96309 0.97634 1.00616 1.02733 1.03442 1.04753 1.08939 1.09598 1.14332 1.18240 1.23134 1.26372 1.34303 1.40913 1.50768 1.60442 1.70525 1.71475 22.37262 22.49631 22.55641 22.62543 22.64332 22.65872 31.50476 41.45067 41.51344 41.54037 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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 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 19 H 1S 2S 20 H 1S 2S 21 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85945 0.94634 0.91373 1.28642 0.99904 1.15018 0.51296 0.26318 0.38315 1.13237 0.85939 0.95377 0.88695 1.17072 1.18513 1.08918 0.39996 0.42527 0.32200 1.13255 0.85915 0.97809 0.85018 1.09781 1.08784 1.18804 0.29432 0.38051 0.37007 1.15925 0.83116 0.82097 0.75018 0.89930 1.14637 1.02027 0.13693 0.39792 0.20389 1.17443 0.81418 0.73558 0.55743 0.83504 0.85498 0.87386 0.07088 0.05644 0.12943 1.17445 0.81410 0.74323 0.56593 0.86354 0.73968 0.93693 0.07175 0.03687 0.20267 1.17430 0.81418 0.72700 0.62933 0.86306 0.88054 0.92277 0.10222 0.13424 0.21520 1.17433 0.81407 0.73588 0.59933 0.82656 0.85676 0.92837 -0.00679 0.05617 0.21307 1.17428 0.81431 0.72903 0.66981 0.91707 0.90198 0.88263 0.22117 0.20134 0.16397 1.17474 0.81386 0.81857 0.22783 0.86388 0.76894 0.77208 0.11478 0.16770 0.06512 0.51916 0.25823 0.51517 0.22789 0.51394 0.26888 0.51070 0.25818 0.50946 0.21784 0.50345 0.21843 0.51047 0.26523 0.50988 0.26169 0.51029 0.29232 0.48966 0.16606 0.47321 0.14849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.446806 -0.424717 -0.238536 -0.366227 -0.102269 -0.149164 -0.462845 -0.197747 -0.675582 0.212499 0.222613 0.256944 0.217183 0.231126 0.272706 0.278123 0.224301 0.228429 0.197396 0.344274 0.378300 0.00000 1.12608067e+00 -2.50707060e-01 8.01789879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8622 -0.6372 2.0379 3.5709 -61.4719 -58.4789 -57.3672 -2.0875 -8.6924 -2.7153 -2.3659 0.6271 1.7388 -2.0875 -8.6924 -2.7153 -5.6476 -1.7704 14.9073 -8.0713 5.9069 26.4059 1.1658 -0.9524 25.4791 -11.0369 -1026.8466 -531.3476 -280.1879 17.3610 -130.8478 9.6536 -37.8541 -84.9601 -3.0987 -258.8576 -223.9925 -132.1454 27.6250 -45.3810 11.4846 0 -515.0149938 8.505E-9 2.283E-5 -1.7590143,0.4662333,1.292781,-1.5520267,-6.4626233,-2.0187398 C01 [X(C6H11N1O3)] 1.1260807 -0.2507071 0.8017899 @ -0.000010419 0.000034891 0.000017784 0.000000005 0.000007548 0.000058833 0.000018408 0.000022041 0.000006602 0.000037870 -0.000046127 -0.000022030 -0.000049019 0.000043311 0.000002625 -0.000013467 -0.000024773 -0.000025830 -0.000006472 -0.000026506 -0.000012319 -0.000013918 -0.000059007 0.000024030 -0.000001851 -0.000016175 0.000011593 0.000013078 0.000038464 -0.000065593 0.000014808 -0.000009911 0.000007970 0.000013668 0.000019317 -0.000006379 -0.000008039 -0.000006841 -0.000004531 0.000001787 0.000002294 -0.000003848 0.000005149 0.000012978 0.000002978 -0.000004915 0.000034246 0.000023901 0.000018652 0.000002270 0.000013767 -0.000018878 -0.000018461 -0.000005897 0.000005091 -0.000010627 0.000005457 -0.000001064 -0.000011480 -0.000025608 -0.000000474 0.000012549 -0.000003509 134.0691 AuxInfo=1/0/N:9,7,5,6,8,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s1;s5s6;s4s6;s5;s2s3s8;s5;s6;s7;s7;s8;s4;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000191363 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:9,7,5,6,8,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s1;s5s6;s4s6;s5;s2s3s8;s5;s6;s7;s7;s8;s4;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11623.inp" -scrdir="/scratch/" chk=000191363-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 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 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 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 (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| 0.000179 0.000049 0.102739 0.037329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.084967e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.5023524977 122 284 122 39 39 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 21 21 21 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 0 134.0691 AuxInfo=1/0/N:9,7,5,6,8,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s1;s5s6;s4s6;s5;s2s3s8;s5;s6;s7;s7;s8;s4;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.757701 0.000000 4.169946 2.319645 0.000000 3.606005 3.098924 3.291558 0.000000 3.742616 3.876310 4.645128 1.495487 0.000000 1.469400 2.864717 3.719280 2.405491 2.442832 0.000000 2.535851 4.024825 4.877660 2.394221 1.554959 1.548305 0.000000 2.430030 2.446006 2.472087 1.480174 2.462171 1.551609 2.435410 0.000000 4.705365 3.908486 5.253604 2.517160 1.545464 3.273727 2.588992 3.457475 0.000000 3.311287 1.403578 1.250400 2.454331 3.616670 2.597480 3.770704 1.529628 4.159067 0.000000 4.494165 4.916244 5.417291 2.135362 1.108121 3.365690 2.202478 3.276179 2.169996 4.514564 0.000000 2.126738 2.356608 3.873404 2.932156 2.881652 1.105912 2.200057 2.193665 3.178821 2.663586 3.937038 0.000000 3.049797 4.570639 5.771313 3.350981 2.229231 2.223326 1.104306 3.410973 2.708101 4.593277 2.779390 2.471578 0.000000 2.607411 4.837773 5.276581 2.852395 2.199939 2.162767 1.106183 2.829067 3.499836 4.318629 2.398084 3.071657 1.797768 0.000000 2.417325 3.321582 2.606044 2.173801 3.175204 2.169292 2.959149 1.108554 4.403114 2.126517 3.747531 3.032342 3.999937 2.943530 0.000000 4.286905 3.856572 3.495211 1.021353 2.159151 3.273222 3.148761 2.129011 3.235486 2.986304 2.328523 3.912311 4.150394 3.328253 2.401811 0.000000 5.582453 4.234456 5.396407 2.763228 2.186061 4.128595 3.536736 3.952843 1.104004 4.455077 2.520580 4.049433 3.779832 4.344785 4.874850 3.232444 0.000000 4.447563 3.146392 4.876267 2.787036 2.193215 3.017982 2.818601 3.332855 1.104825 3.721912 3.094731 2.570546 2.859097 3.881053 4.396833 3.675250 1.782256 0.000000 5.207510 4.853449 6.304914 3.479183 2.201618 3.881142 2.899650 4.357451 1.106978 5.170354 2.510136 3.761261 2.624147 3.732552 5.243672 4.148584 1.794776 1.798707 0.000000 0.989292 4.247891 4.985056 4.371721 4.259909 2.024256 2.879034 3.292102 5.038090 4.068766 5.023899 2.321913 3.036717 3.014395 3.399082 5.131686 6.010923 4.698781 5.379601 0.000000 4.612701 0.995305 2.385837 3.906450 4.783662 3.837727 5.017493 3.301156 4.703076 1.964842 5.793585 3.298368 5.550787 5.818089 4.062556 4.546161 4.881825 3.902111 5.661320 5.083800 0.000000 C6H11NO3 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 0 134.0691 AuxInfo=1/0/N:9,7,5,6,8,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;s4;s1;s5s6;s4s6;s5;s2s3s8;s5;s6;s7;s7;s8;s4;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7028079 1.0757222 0.8388495 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= 3403 NPrTT= 17263 LenC2= 3300 LenP2D= 11882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.25D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -514.755023842860 -514.840002074938 -0.084978232078 -514.904928415469 -0.064926340530 -514.297781398118 0.607147017351 -514.954584870180 -0.656803472062 -515.010877613887 -0.056292743707 -515.014424356383 -0.003546742496 -515.014837515192 -0.000413158809 -515.014855342462 -0.000017827270 -515.014856794239 -0.000001451777 -515.015005048462 -0.000148254223 -515.015005173832 -0.000000125370 -515.015005141256 0.000000032576 -515.015005230899 -0.000000089643 -515.015005241078 -0.000000010178 -515.015005241324 -0.000000000246 -515.015005241355 -0.000000000032 -515.015005241351 0.000000000005 -515.015005241 18 5.126590039484e+02 -2.347073115563e+03 7.488967538759e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29210200. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29208297. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 9.60D+01 3.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 4.26D+01 2.44D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 1.56D-01 6.44D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 6.80D-05 8.08D-04. 35 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 4.43D-09 5.72D-06. 3 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 3.59D-13 1.42D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.071 0.157 73.942 -3.260 0.018 72.134 141.366 0.607 110.198 -16.110 1.061 129.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT567.600S 2017-10-20T08:52:18.000+02:00 -18.80691 -18.76645 -18.76187 -13.98797 -10.02997 -9.95883 -9.94530 -9.93862 -9.89931 -9.87902 -1.01164 -0.93494 -0.93107 -0.84352 -0.70278 -0.69177 -0.62877 -0.57065 -0.53519 -0.52042 -0.49154 -0.46281 -0.41687 -0.40860 -0.40237 -0.39293 -0.36934 -0.36358 -0.35169 -0.34389 -0.33099 -0.32389 -0.30904 -0.29882 -0.27938 -0.27071 -0.23230 -0.22110 -0.17515 -0.05067 0.02834 0.03781 0.06473 0.09106 0.10528 0.11356 0.12673 0.12919 0.13183 0.14038 0.15108 0.16542 0.17834 0.18198 0.19560 0.20588 0.21491 0.22215 0.25366 0.25939 0.26291 0.28620 0.29748 0.30827 0.31136 0.34292 0.35267 0.37372 0.39006 0.40261 0.42236 0.43019 0.43340 0.45219 0.45438 0.47738 0.49583 0.53128 0.54409 0.57495 0.60728 0.63181 0.67187 0.70227 0.72546 0.72673 0.77794 0.79586 0.80480 0.84679 0.85142 0.86385 0.89769 0.93014 0.96310 0.97633 1.00616 1.02733 1.03439 1.04753 1.08939 1.09598 1.14334 1.18240 1.23132 1.26369 1.34303 1.40915 1.50769 1.60441 1.70527 1.71475 22.37262 22.49631 22.55641 22.62543 22.64332 22.65872 31.50474 41.45067 41.51344 41.54038 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 O O O N C C C C C C H H H H H H H H H H H -0.446820 -0.424721 -0.238547 -0.366308 -0.102020 -0.149102 -0.462980 -0.197879 -0.675610 0.212561 0.222585 0.256966 0.217201 0.231148 0.272720 0.278144 0.224288 0.228416 0.197388 0.344277 0.378292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.102543 -0.046428 -0.238547 -0.088164 0.120565 0.107864 -0.014631 0.074841 -0.025517 0.212561 0.00000 -1.26286169e+00 7.89817857e-02 6.10301436e-01 9.00706618e+01 1.56806117e-01 7.39420486e+01 -3.25987809e+00 1.80226914e-02 7.21337978e+01 -4.6260 0.0008 0.0009 0.0009 9.7973 18.7827 26.0176 54.2006 113.9302 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 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 20.9316 54.1025 113.8864 164.5248 214.5000 230.1762 256.3104 282.9881 339.0840 368.3384 408.5396 436.9432 449.1975 555.7886 586.0888 600.0629 699.7636 745.5408 814.3997 818.5773 908.4323 916.6258 948.2456 986.7429 1017.3368 1057.0250 1068.8660 1092.1367 1111.9902 1139.1790 1199.8147 1208.1040 1233.8945 1269.1845 1295.5157 1301.0442 1309.2724 1334.0002 1347.8051 1380.7441 1392.9599 1413.6540 1460.2910 1470.4283 1477.1631 1659.7426 2976.6499 2986.3522 2991.1066 3009.8715 3028.8121 3074.8087 3077.8037 3090.3516 3513.1817 3545.1349 3580.4898 4.0063 8.1626 3.0523 3.5448 2.0633 1.2570 1.2613 3.8300 2.0163 2.0933 3.3954 5.1262 2.6876 2.2799 3.1247 1.7504 3.4683 3.4924 4.1314 3.1080 2.1073 2.2286 1.9136 2.1347 2.2389 2.4828 1.9814 1.6530 1.9880 2.6806 1.5661 1.2950 1.3952 1.3832 1.6176 1.7560 1.5282 1.3283 1.3534 1.2224 1.3185 1.3581 1.0647 1.0855 1.0489 8.5878 1.0367 1.0819 1.0839 1.0649 1.0860 1.1004 1.1027 1.1004 1.0640 1.0778 1.0665 0.0010 0.0141 0.0233 0.0565 0.0559 0.0392 0.0488 0.1807 0.1366 0.1673 0.3339 0.5766 0.3195 0.4149 0.6324 0.3714 1.0006 1.1437 1.6144 1.2270 1.0246 1.1032 1.0138 1.2246 1.3653 1.6344 1.3337 1.1617 1.4483 2.0496 1.3283 1.1136 1.2515 1.3128 1.5996 1.7512 1.5434 1.3927 1.4486 1.3730 1.5074 1.5990 1.3377 1.3828 1.3485 13.9384 5.4118 5.6846 5.7135 5.6840 5.8697 6.1299 6.1542 6.1916 7.7371 7.9808 8.0555 0.5785 1.3017 1.1126 4.4816 18.5954 6.6053 126.5858 0.8742 55.2780 21.3576 6.3305 14.0468 20.7515 39.7649 63.6831 91.1880 57.4875 4.1265 42.1495 0.5610 21.2810 10.5010 18.1648 58.1486 50.2256 6.2670 80.7155 7.3873 61.9651 43.5850 67.9508 11.6347 22.7424 1.8191 24.2534 10.9373 16.9074 7.5936 10.3757 17.6010 2.0451 7.2334 8.4562 9.2449 8.5771 261.5306 26.3551 31.6936 14.6671 38.7423 15.2509 29.5532 45.5323 38.8023 17.8636 6.4435 7.9415 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.07 0.11 0.19 0.19 0.03 -0.01 -0.01 -0.11 0.01 -0.09 0.13 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