Gaussian 09 GINC-KIMIK2133 CBGUSER 000078561 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.03556099999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,11.4/rA:16P4OOOO1C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s8;s9s10;s8;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16292.inp" -scrdir="/scratch/" chk=000078561.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 6 6 7 8 8 9 9 10 10 11 2 3 4 5 6 7 16 7 8 9 10 12 11 13 11 14 15 1.6371 1.6366 1.6154 1.4982 1.3708 1.3708 0.9809 1.3943 1.3783 1.3784 1.3973 1.0839 1.3973 1.0839 1.4077 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 7 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 6 7 16 7 8 8 6 9 9 10 12 12 11 13 13 11 14 14 10 15 15 97.8252 103.8357 116.2548 103.7021 115.9669 116.7263 108.0153 108.0354 118.9851 113.0446 125.3208 121.6344 113.0397 125.3253 121.6347 117.5294 121.6136 120.857 117.5282 121.6061 120.8657 120.8365 119.7019 119.4616 120.8367 119.6977 119.4655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 2 2 8 8 2 2 7 7 3 3 6 6 6 6 12 12 7 7 13 13 8 8 14 14 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 3 3 3 4 4 4 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 7 7 16 16 16 7 8 6 9 3 9 3 9 10 12 10 12 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 15 1.8224 -104.4434 125.9193 -1.8402 104.5373 -126.1447 -72.4316 -174.2244 56.9207 -1.2834 178.8692 1.3322 -178.8547 -0.0321 -179.853 179.8217 0.0008 179.8787 -0.1164 0.0436 -179.9515 -179.8383 0.1461 -0.0403 179.9441 -0.0482 179.9927 179.947 -0.0122 0.035 -179.9921 -179.9495 0.0233 0.0093 -179.9637 179.9685 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3042 LenP2D= 10738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.77D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.01765 0.02039 0.02075 0.02099 0.02193 0.02228 0.02251 0.02267 0.02295 0.02426 0.07373 0.12032 0.12759 0.15169 0.15991 0.16000 0.16005 0.16100 0.16923 0.21207 0.22001 0.22783 0.24507 0.25012 0.27997 0.35177 0.35206 0.35527 0.35668 0.40613 0.42086 0.43082 0.45118 0.46327 0.47400 0.48233 0.48566 0.49358 0.51158 0.51757 0.71345 RFO step: Lambda=-2.20312192D-06. 1 2 3 0.00203106 0.00000342 0.00000000 0.00000664 0.00000601 0.00000601 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.34200 3.34240 3.23619 2.98281 2.69746 2.69757 1.87591 2.67681 2.64325 2.64326 2.68020 2.06486 2.68008 2.06488 2.67501 2.06825 2.06824 1.63964 1.80203 2.07680 1.79577 2.08372 2.00755 1.89983 1.89957 1.98580 1.99268 2.16853 2.12198 1.99288 2.16796 2.12235 2.04690 2.10598 2.13030 2.04691 2.10581 2.13047 2.11428 2.07777 2.09114 2.11396 2.07799 2.09124 0.01632 -1.80299 2.23132 -0.01574 1.80922 -2.22558 -2.29243 2.29324 -0.00157 -0.01280 3.12866 0.01118 -3.12896 0.00108 3.14126 -3.14038 -0.00021 3.14144 0.00081 -0.00029 -3.14092 3.14014 -0.00200 0.00011 3.14116 0.00090 -3.14085 3.14151 -0.00024 0.00050 3.14103 -3.14054 -0.00001 -0.00102 -3.14155 3.14073 0.00020 0.00029 0.00027 0.00014 -0.00075 -0.00017 -0.00020 -0.00003 0.00013 0.00011 0.00010 -0.00009 0.00002 -0.00007 0.00002 0.00009 0.00001 0.00001 -0.00009 -0.00016 0.00016 0.00019 -0.00016 0.00005 -0.00002 0.00001 0.00010 0.00006 -0.00002 -0.00004 0.00003 -0.00001 -0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00013 -0.00017 -0.00001 -0.00018 -0.00006 -0.00003 0.00006 0.00008 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00067 0.00183 0.00077 -0.00177 -0.00023 -0.00071 0.00010 -0.00033 0.00033 0.00047 -0.00043 0.00002 -0.00047 0.00002 0.00041 -0.00003 -0.00001 -0.00018 -0.00306 0.00231 0.00329 -0.00326 0.00084 -0.00026 -0.00044 0.00094 0.00040 -0.00043 0.00002 0.00047 -0.00013 -0.00033 0.00023 -0.00040 0.00018 0.00032 -0.00031 -0.00001 -0.00017 0.00041 -0.00024 -0.00007 0.00033 -0.00026 -0.00204 -0.00499 -0.00508 0.00136 -0.00141 0.00026 -0.00217 -0.00200 -0.00104 0.00222 0.00171 -0.00031 -0.00075 -0.00127 -0.00085 -0.00077 -0.00034 0.00095 0.00076 0.00040 0.00020 0.00106 0.00059 0.00060 0.00013 -0.00075 0.00013 -0.00055 0.00033 -0.00095 -0.00023 -0.00047 0.00025 0.00106 0.00033 0.00017 -0.00055 0.00051 0.00016 -0.00018 0.00001 -0.00020 -0.00005 -0.00015 0.00040 0.00005 -0.00006 0.00002 0.00006 0.00008 0.00004 -0.00002 0.00003 0.00002 -0.00025 -0.00027 0.00065 -0.00012 -0.00035 0.00020 0.00017 0.00022 -0.00030 -0.00007 0.00011 -0.00004 -0.00008 0.00001 0.00007 -0.00009 -0.00013 0.00021 -0.00013 -0.00016 0.00029 0.00009 -0.00003 -0.00006 0.00010 0.00000 -0.00009 0.00039 0.00061 0.00009 -0.00058 -0.00094 -0.00103 -0.00022 0.00015 0.00056 -0.00009 -0.00042 0.00064 0.00049 -0.00037 -0.00022 -0.00004 0.00010 -0.00001 0.00020 -0.00037 -0.00016 0.00015 0.00009 -0.00001 -0.00007 0.00056 0.00008 0.00034 -0.00014 0.00020 -0.00003 0.00026 0.00003 -0.00049 -0.00025 -0.00001 0.00023 0.00118 0.00199 0.00058 -0.00176 -0.00044 -0.00077 -0.00005 0.00006 0.00038 0.00041 -0.00042 0.00008 -0.00039 0.00007 0.00039 0.00001 0.00001 -0.00043 -0.00333 0.00295 0.00316 -0.00361 0.00104 -0.00007 -0.00020 0.00064 0.00034 -0.00032 -0.00002 0.00038 -0.00012 -0.00026 0.00014 -0.00053 0.00039 0.00019 -0.00047 0.00028 -0.00007 0.00038 -0.00031 0.00002 0.00033 -0.00035 -0.00165 -0.00438 -0.00500 0.00079 -0.00236 -0.00077 -0.00236 -0.00187 -0.00048 0.00213 0.00128 0.00032 -0.00026 -0.00164 -0.00107 -0.00081 -0.00024 0.00095 0.00096 0.00003 0.00005 0.00121 0.00068 0.00059 0.00006 -0.00019 0.00021 -0.00021 0.00019 -0.00075 -0.00026 -0.00021 0.00028 0.00057 0.00008 0.00016 -0.00033 3.34318 3.34439 3.23677 2.98105 2.69703 2.69680 1.87586 2.67687 2.64363 2.64368 2.67978 2.06494 2.67969 2.06495 2.67540 2.06826 2.06825 1.63922 1.79870 2.07975 1.79893 2.08011 2.00859 1.89976 1.89937 1.98645 1.99302 2.16820 2.12196 1.99326 2.16783 2.12209 2.04703 2.10546 2.13069 2.04710 2.10534 2.13075 2.11421 2.07815 2.09083 2.11398 2.07832 2.09089 0.01467 -1.80737 2.22633 -0.01496 1.80687 -2.22635 -2.29479 2.29137 -0.00204 -0.01067 3.12994 0.01149 -3.12922 -0.00055 3.14018 -3.14119 -0.00045 -3.14080 0.00177 -0.00026 -3.14088 3.14135 -0.00132 0.00070 3.14122 0.00070 -3.14064 3.14130 -0.00004 -0.00025 3.14077 -3.14075 0.00027 -0.00046 -3.14147 3.14089 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000747 0.000117 0.009897 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.872009e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 4 6 6 7 8 8 9 9 10 10 11 2 3 4 5 6 7 16 7 8 9 10 12 11 13 11 14 15 1.7685 1.7687 1.7125 1.5784 1.4274 1.4275 0.9927 1.4165 1.3987 1.3988 1.4183 1.0927 1.4182 1.0927 1.4156 1.0945 1.0945 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 2 2 7 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 6 7 16 7 8 8 6 9 9 10 12 12 11 13 13 11 14 14 10 15 15 93.9445 103.2487 118.992 102.8902 119.3881 115.0242 108.8521 108.8374 113.7781 114.172 124.2475 121.5805 114.1835 124.2147 121.6018 117.2786 120.6639 122.0574 117.2791 120.6538 122.0671 121.1393 119.0473 119.8134 121.1207 119.0598 119.8195 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 4 5 2 4 5 2 3 5 1 1 1 1 2 2 8 8 2 2 7 7 3 3 6 6 6 6 12 12 7 7 13 13 8 8 14 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 3 3 3 4 4 4 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 6 6 7 7 7 16 16 16 7 8 6 9 3 9 3 9 10 12 10 12 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 0.9348 -103.3039 127.8454 -0.9019 103.6609 -127.5163 -131.3466 131.3929 -0.0897 -0.7335 179.259 0.6403 -179.276 0.062 179.9808 -179.9307 -0.0119 -180.0087 0.0464 -0.0167 -179.9617 179.9165 -0.1146 0.0062 179.9751 0.0513 -179.9576 179.9954 -0.0135 0.0285 179.968 -179.9399 -0.0004 -0.0587 -179.9978 179.9503 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.03556099999997 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,11.4/rA:16P4OOOO1C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s8;s9s10;s8;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 1.637132 0.000000 1.636552 2.467401 0.000000 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14 H 1S 2S 15 H 1S 2S 16 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74219 1.22740 0.95260 1.02763 1.04749 0.11337 1.83406 1.82897 1.83311 0.16342 0.16615 0.16442 0.61970 0.54961 0.60395 0.24777 0.34022 0.22436 1.13224 0.85939 0.93348 0.94176 1.01004 1.17729 1.29933 0.22532 0.41048 0.49186 1.13225 0.85937 0.93600 0.94530 1.00664 1.17514 1.30003 0.22459 0.40398 0.49063 1.13218 0.85964 0.92787 0.92823 1.21581 1.18765 1.10377 0.42135 0.46835 0.39657 1.13262 0.85906 0.96696 0.98119 1.11391 1.17268 1.08366 0.37973 0.45781 0.37761 1.17426 0.81397 0.77367 0.24958 0.81360 0.91595 0.88288 -0.06561 0.02554 0.19878 1.17426 0.81397 0.77438 0.24669 0.81335 0.91636 0.88320 -0.07016 0.02530 0.19781 1.17430 0.81411 0.75113 0.51506 0.90756 0.95796 0.78745 0.02028 0.17135 0.23033 1.17430 0.81411 0.75144 0.51623 0.90687 0.95940 0.78602 0.01924 0.17044 0.22833 1.17438 0.81417 0.75563 0.51095 0.93532 0.92041 0.76614 0.09906 -0.01057 0.24227 1.17438 0.81417 0.75562 0.51111 0.93546 0.92028 0.76623 0.09873 -0.01106 0.24232 0.51429 0.22041 0.51385 0.21848 0.51802 0.24068 0.51792 0.24045 0.46235 0.11667 2.9663 -1.4776 2.3994 4.0913 -65.6190 -66.1909 -74.6583 5.3760 -9.9561 -3.1575 3.2037 2.6318 -5.8356 5.3760 -9.9561 -3.1575 69.1429 0.7724 3.3220 24.3207 -16.8958 37.5568 9.2689 -5.2130 2.0143 10.1365 -1604.4592 -380.2855 -202.5869 53.3295 -126.2091 0.1024 -0.3928 -18.4301 -8.7900 -314.2452 -338.6083 -105.2224 -31.5969 -5.7925 16.8031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.03556099999997 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,11.4/rA:16P4OOOO1C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s8;s9s10;s8;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 1.768509 0.000000 1.768723 2.585800 0.000000 1.712517 2.729198 2.722596 0.000000 1.578434 2.885319 2.891341 2.776868 0.000000 2.607033 1.427437 2.387666 3.537785 3.871479 0.000000 2.607025 2.387464 1.427493 3.535282 3.873653 1.416509 0.000000 3.971137 2.498268 3.700384 4.773268 5.165916 1.398747 2.457281 0.000000 3.971039 3.700370 2.497946 4.769306 5.169156 2.457542 1.398754 2.881991 0.000000 4.965095 3.753736 4.212918 5.741794 6.193693 2.405520 2.791118 1.418300 2.467876 0.000000 4.965182 4.213253 3.753528 5.740120 6.195245 2.791561 2.405480 2.468155 1.418238 1.415554 0.000000 4.470209 2.769752 4.557762 5.195549 5.553831 2.170111 3.447650 1.092676 3.974565 2.202413 3.467553 0.000000 4.469729 4.557465 2.768992 5.188818 5.558791 3.447777 2.170020 3.974572 1.092688 3.467415 2.202468 5.067065 0.000000 5.996127 4.657614 5.307105 6.730775 7.199570 3.398834 3.885535 2.171821 3.454337 1.094470 2.177658 2.529844 4.369013 0.000000 5.996216 5.307434 4.657408 6.728255 7.201862 3.885972 3.398878 3.454590 2.171898 2.177719 1.094466 4.369072 2.530152 2.503943 0.000000 2.299784 3.492188 3.486539 0.992688 2.828991 4.453767 4.451576 5.697400 5.693707 6.711403 6.709821 6.052848 6.046387 7.697782 7.695341 0.000000 2.4450118 0.6447206 0.5848505 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3017 LenP2D= 10572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.31D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -872.586627579503 -872.332200436674 0.254427142830 -872.784264322025 -0.452063885351 -872.940815475629 -0.156551153604 -873.002285909660 -0.061470434031 -873.007279807251 -0.004993897591 -873.008282642873 -0.001002835621 -873.008448512617 -0.000165869745 -873.008453532689 -0.000005020071 -873.008455592991 -0.000002060302 -873.008474718997 -0.000019126006 -873.008474367095 0.000000351902 -873.008474971207 -0.000000604112 -873.008474997168 -0.000000025961 -873.008475021166 -0.000000023999 -873.008475021576 -0.000000000410 -873.008475021680 -0.000000000103 -873.008475021672 0.000000000007 -873.008475022 18 8.709855622271e+02 -3.522167960049e+03 1.045420190394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16701643e+00 -5.81327022e-01 9.43981689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 -0.040742649 0.003423253 0.000627374 0.013590748 -0.057545209 -0.001991032 0.005580949 0.053749633 0.003653335 -0.013991725 0.003552698 0.050829448 -0.057677241 -0.001116063 -0.058411918 0.031566659 -0.006308104 0.000624681 0.030571248 0.004556010 0.001470221 0.004898012 -0.013071873 0.000166320 0.004391846 0.013380708 0.000105165 0.011485422 0.004206260 0.000288446 0.011394135 -0.004297891 0.000136307 -0.002122952 -0.006132561 -0.000178243 -0.002219654 0.006076536 -0.000036210 0.004179391 -0.003003545 0.000097936 0.004129947 0.003016788 0.000077368 -0.005034135 -0.000486638 0.002540802 0.058411918 0.020661808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.045983000188 -873.046215215010 -0.000232214821 -873.046160647317 0.000054567693 -873.046221848874 -0.000061201558 -873.046223493759 -0.000001644885 -873.046256018676 -0.000032524917 -873.046256128159 -0.000000109483 -873.046256108003 0.000000020156 -873.046256226160 -0.000000118157 -873.046256232590 -0.000000006430 -873.046256232922 -0.000000000332 -873.046256232964 -0.000000000042 -873.046256232998 -0.000000000034 -873.046256232976 0.000000000022 -873.046256233 14 8.695764272033e+02 -3.461077292131e+03 1.016044769743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -76.555781 -18.841825 -18.841817 -18.832020 -18.790679 -9.994592 -9.994306 -9.934365 -9.934338 -9.928395 -9.928098 -6.524789 -4.741094 -4.741055 -4.740657 -1.043366 -0.986882 -0.973312 -0.923775 -0.801969 -0.705249 -0.699087 -0.618182 -0.584604 -0.580429 -0.522029 -0.492903 -0.476940 -0.441759 -0.417272 -0.416565 -0.408491 -0.386827 -0.361331 -0.359268 -0.351221 -0.347662 -0.330678 -0.319504 -0.316000 -0.287184 -0.280219 -0.241858 -0.222512 -0.106374 -0.058363 -0.048780 -0.036420 -0.007351 0.028934 0.045137 0.071110 0.084118 0.119109 0.124903 0.131739 0.136669 0.149714 0.200522 0.213912 0.237618 0.253292 0.254907 0.295297 0.315630 0.316785 0.328662 0.342267 0.356983 0.365026 0.371443 0.375763 0.384299 0.391304 0.392356 0.395407 0.407209 0.456322 0.457510 0.461043 0.502000 0.542035 0.555106 0.561852 0.589461 0.598890 0.606436 0.628644 0.645864 0.681234 0.710932 0.727750 0.769759 0.786241 0.806694 0.834366 0.839596 0.893394 0.906433 0.918466 0.946070 0.956933 0.984682 0.998279 1.085716 1.111763 1.173160 1.262596 1.376677 1.425829 1.542113 1.619733 1.719160 4.564188 4.567655 4.673076 6.163535 22.233689 22.496198 22.541642 22.593068 22.636400 22.740499 41.376746 41.440520 41.480000 41.518284 166.511692 106.133367 29.116347 29.116346 29.117363 29.118468 15.955560 15.954565 15.954091 15.956241 15.956587 15.956498 15.609611 14.679894 14.673370 14.675136 2.393640 2.673386 2.810523 2.868376 1.611482 1.705888 1.891850 2.289413 1.567217 1.809963 1.987523 1.821590 1.392446 1.953193 1.262525 1.713972 1.825382 1.883372 2.215252 1.836485 1.879581 2.294965 1.703360 2.283835 1.467518 2.270543 2.274637 1.406733 1.720120 3.473450 1.494704 1.663106 2.903498 2.610822 1.996651 2.320410 2.338996 1.896467 1.164189 1.672858 1.312160 1.342306 2.867132 1.155319 1.207432 1.558095 1.294125 1.312596 1.643822 1.570088 1.339733 2.132141 2.047112 1.718448 1.783156 2.150837 2.067490 1.516010 2.219001 1.857154 2.240239 2.408447 1.936501 2.237322 1.660683 2.206705 2.548106 2.487401 2.319892 3.418208 2.114159 2.035287 2.254692 2.202269 2.935016 2.658197 2.752725 2.705164 2.786810 2.638881 3.002845 2.683947 2.936976 2.950357 2.409204 2.682709 3.067006 3.122240 2.965333 3.032607 2.613644 2.545489 2.709315 4.911110 2.843912 4.886214 5.406108 5.425276 11.428117 11.476098 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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0.50972 0.22913 0.50971 0.22914 0.51433 0.24876 0.51433 0.24872 0.46450 0.12846 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O C C C C C C H H H H H 1.308240 -0.486129 -0.486231 -0.623342 -0.535798 0.239000 0.238752 -0.323645 -0.323619 -0.205161 -0.205277 0.261151 0.261146 0.236915 0.236956 0.407041 0.00000 8.11219794e-01 2.90660643e-03 6.66084696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0619 0.0074 1.6930 2.6679 -59.2486 -67.9196 -76.3515 0.3733 -9.6743 -0.0884 8.5913 -0.0797 -8.5116 0.3733 -9.6743 -0.0884 43.6102 13.1950 -4.0773 29.5643 1.5682 42.8335 9.9197 4.3359 -1.4763 2.3259 -1629.2061 -398.7926 -222.6841 -12.2596 -165.7528 -22.1715 -1.3939 2.3006 -4.0337 -353.8408 -363.4258 -115.2158 -6.5597 4.9192 -6.6766 0 -873.0462562 3.848E-9 2.374E-4 6.3874175,-0.0592521,-6.3281654,0.2775199,-7.192642,-0.0657591 C01 [X(C6H5O4P1)] 0.8112198 0.0029066 0.6660847 @ -0.000973411 -0.000059840 -0.000575976 0.000417733 -0.000127620 0.000141707 0.000397022 0.000116496 -0.000200947 -0.000080950 -0.000058860 0.000079638 0.000568913 0.000168933 0.000482415 -0.000291308 -0.000148241 -0.000030184 -0.000276482 0.000172622 0.000015607 0.000230635 0.000040360 0.000000335 0.000200070 -0.000017429 0.000055755 -0.000091655 -0.000164827 0.000057014 -0.000092191 0.000149634 -0.000069125 -0.000043077 -0.000025048 -0.000005836 -0.000037588 0.000014824 0.000002053 0.000020042 0.000023632 0.000002235 0.000022844 -0.000025828 0.000003703 0.000029402 -0.000058808 0.000041605 167.03556099999997 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,11.4/rA:16P4OOOO1C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s8;s9s10;s8;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078561 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5O4P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 167.03556099999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,11.4/rA:16P4OOOO1C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s8;s9s10;s8;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17383.inp" -scrdir="/scratch/" chk=000078561-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000976 0.000237 0.011432 0.003499 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.692563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.4098390213 128 296 128 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.03556099999997 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,11.4/rA:16P4OOOO1C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s8;s9s10;s8;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 1.768509 0.000000 1.768723 2.585801 0.000000 1.712517 2.729198 2.722596 0.000000 1.578434 2.885319 2.891340 2.776868 0.000000 2.607033 1.427437 2.387666 3.537785 3.871479 0.000000 2.607025 2.387464 1.427494 3.535283 3.873653 1.416510 0.000000 3.971136 2.498267 3.700384 4.773268 5.165915 1.398746 2.457280 0.000000 3.971038 3.700369 2.497945 4.769306 5.169156 2.457542 1.398753 2.881991 0.000000 4.965094 3.753735 4.212918 5.741793 6.193692 2.405519 2.791118 1.418299 2.467876 0.000000 4.965182 4.213253 3.753528 5.740121 6.195245 2.791561 2.405480 2.468155 1.418239 1.415554 0.000000 4.470208 2.769752 4.557761 5.195549 5.553830 2.170110 3.447650 1.092676 3.974564 2.202412 3.467553 0.000000 4.469729 4.557465 2.768992 5.188818 5.558791 3.447778 2.170019 3.974572 1.092688 3.467416 2.202469 5.067065 0.000000 5.996126 4.657613 5.307104 6.730775 7.199569 3.398834 3.885535 2.171821 3.454337 1.094470 2.177658 2.529844 4.369014 0.000000 5.996216 5.307434 4.657409 6.728256 7.201862 3.885973 3.398878 3.454590 2.171899 2.177720 1.094466 4.369072 2.530153 2.503944 0.000000 2.299784 3.492189 3.486539 0.992688 2.828991 4.453767 4.451576 5.697399 5.693707 6.711402 6.709821 6.052848 6.046387 7.697782 7.695342 0.000000 C6H5O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.03556099999997 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,11.4/rA:16P4OOOO1C3C3C3C3C3C3HHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s7;s8;s9s10;s8;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;; 2.4450114 0.6447206 0.5848506 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= 3240 NPrTT= 16535 LenC2= 3017 LenP2D= 10572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.31D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -872.616557757623 -872.174570443304 0.441987314318 -872.643997321901 -0.469426878597 -871.892884388983 0.751112932919 -873.028723211592 -1.135838822609 -873.039182568178 -0.010459356586 -873.045768124766 -0.006585556588 -873.046181499044 -0.000413374278 -873.046238020653 -0.000056521609 -873.046246130272 -0.000008109619 -873.046262580278 -0.000016450006 -873.046259328488 0.000003251790 -873.046263066503 -0.000003738015 -873.046263127839 -0.000000061336 -873.046263161963 -0.000000034124 -873.046263166298 -0.000000004335 -873.046263166485 -0.000000000187 -873.046263166502 -0.000000000017 -873.046263166480 0.000000000022 -873.046263166 19 8.695763945673e+02 -3.461077218377e+03 1.016044721621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227910. IVT= 69734 IEndB= 69734 NGot= 4160749568 MDV= 4126594939 LenX= 4126594939 LenY= 4126578114 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 2.60D+02 9.48D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 6.66D+01 2.26D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 4.10D-01 1.35D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 4.33D-04 5.31D-03. 44 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 6.29D-08 3.50D-05. 10 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 5.75D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 1.44D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.169 0.032 86.856 -3.448 0.024 55.822 258.432 0.209 197.438 -21.387 0.023 107.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT314.300S 2017-06-13T09:22:33.000+02:00 -76.55578 -18.84183 -18.84181 -18.83202 -18.79068 -9.99459 -9.99431 -9.93437 -9.93434 -9.92840 -9.92810 -6.52479 -4.74109 -4.74106 -4.74066 -1.04337 -0.98688 -0.97331 -0.92378 -0.80197 -0.70525 -0.69909 -0.61818 -0.58460 -0.58043 -0.52203 -0.49290 -0.47694 -0.44176 -0.41727 -0.41657 -0.40849 -0.38683 -0.36133 -0.35927 -0.35122 -0.34766 -0.33068 -0.31950 -0.31600 -0.28718 -0.28022 -0.24186 -0.22251 -0.10638 -0.05836 -0.04878 -0.03642 -0.00735 0.02893 0.04514 0.07110 0.08412 0.11911 0.12490 0.13174 0.13667 0.14971 0.20052 0.21391 0.23762 0.25329 0.25491 0.29527 0.31564 0.31678 0.32866 0.34227 0.35698 0.36504 0.37144 0.37575 0.38429 0.39130 0.39235 0.39541 0.40719 0.45632 0.45750 0.46104 0.50200 0.54203 0.55510 0.56185 0.58946 0.59889 0.60644 0.62865 0.64587 0.68123 0.71093 0.72775 0.76975 0.78624 0.80670 0.83436 0.83959 0.89339 0.90643 0.91845 0.94607 0.95693 0.98468 0.99827 1.08571 1.11176 1.17316 1.26259 1.37666 1.42583 1.54210 1.61973 1.71915 4.56419 4.56766 4.67307 6.16354 22.23369 22.49620 22.54164 22.59307 22.63640 22.74050 41.37675 41.44052 41.48000 41.51828 166.51169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O C C C C C C H H H H H 1.308132 -0.486092 -0.486218 -0.623316 -0.535777 0.238997 0.238766 -0.323640 -0.323619 -0.205170 -0.205274 0.261145 0.261150 0.236919 0.236957 0.407041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O C C C C C C 1.308132 -0.486092 -0.486218 -0.216275 -0.535777 0.238997 0.238766 -0.062494 -0.062469 0.031749 0.031682 0.00000 -7.94684885e-01 -6.14668824e-03 6.85673328e-01 1.42169154e+02 3.20143138e-02 8.68560229e+01 -3.44816037e+00 2.41975614e-02 5.58222288e+01 -2.2864 -0.0012 -0.0007 0.0005 7.4340 9.9629 64.8828 106.5646 195.6543 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 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 64.8641 106.5565 195.6485 228.5486 245.2288 266.0473 300.0239 345.4953 394.8103 428.6362 436.1885 548.5520 561.1570 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