Gaussian 09 GINC-KIMIK2066 CBGUSER 000128843 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0505 0 1 AuxInfo=1/0/N:10,6,8,7,9,3,2,4,5,1/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:16OO1O1OO1CC3C3C3CHHHHHH/rB:;;;;;s1s2s6;s3s6;s4s5s8;s1;s6;s6;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3525.inp" -scrdir="/scratch/" chk=000128843.chk nprocshared=4 mem=3GB #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 000128843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 6 6 6 6 8 10 10 10 7 10 7 8 9 16 9 7 8 11 12 9 13 14 15 1.3669 1.4313 1.2229 1.2216 1.339 0.9809 1.2144 1.5086 1.5082 1.0955 1.0954 1.5026 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 7 7 7 8 8 11 1 1 2 3 3 6 4 4 5 1 1 1 13 13 14 1 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 16 8 11 12 11 12 12 2 6 6 6 9 9 5 8 8 13 14 15 14 15 15 115.5286 112.2774 115.8156 107.7346 107.7352 107.6621 107.6572 110.1956 125.7375 108.7675 125.4891 126.3346 117.0063 116.6555 127.8641 110.0067 122.0687 110.2457 110.2458 108.1207 110.7184 108.7239 108.7187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 16 16 8 8 11 11 12 12 7 7 11 11 12 12 3 3 6 6 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 7 7 10 10 10 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 6 13 14 15 5 8 1 2 1 2 1 2 3 9 3 9 3 9 4 5 4 5 0.0101 179.1652 61.2667 -61.277 179.998 1.2533 178.4387 -179.856 -0.6982 -59.2878 119.8699 59.5817 -121.2606 -0.3386 -179.6276 -120.946 59.765 120.2658 -59.0232 0.0062 177.3842 179.3634 -3.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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= 2628 NPrTT= 13758 LenC2= 2426 LenP2D= 8733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.93D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00312 0.00575 0.01119 0.02213 0.02484 0.03306 0.04135 0.04729 0.05071 0.05576 0.09228 0.10173 0.10773 0.13459 0.14177 0.15781 0.16202 0.16430 0.20078 0.21812 0.23111 0.24277 0.25365 0.25898 0.26750 0.27214 0.30729 0.31560 0.32841 0.33911 0.34329 0.34334 0.34434 0.34622 0.42925 0.45502 0.50815 0.55720 0.82363 0.93172 0.95906 RFO step: Lambda=-6.33042620D-08. 1 2 3 0.00169216 0.00000173 0.00000000 0.00000152 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.62922 2.80572 2.36014 2.35613 2.61037 1.88314 2.36563 2.86982 2.88955 2.08687 2.08902 2.93064 2.08337 2.08391 2.07571 2.01863 1.92182 1.95500 1.91909 1.93324 1.89820 1.89062 1.86504 2.16509 1.92057 2.19746 2.18569 2.12810 1.96939 2.17093 1.95776 2.15450 1.91663 1.92349 1.82828 1.90971 1.94138 1.94314 0.05689 -3.07223 1.06134 -1.04370 -3.13556 -0.00490 3.13876 1.48370 -1.64513 -2.68671 0.46764 -0.62926 2.52509 -0.05937 3.07861 -2.18417 0.95381 2.07803 -1.06717 -0.03722 3.10643 3.10785 -0.03169 -0.00007 0.00003 0.00007 0.00004 0.00002 0.00000 0.00009 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00018 0.00003 0.00010 0.00003 0.00002 0.00001 0.00009 -0.00003 -0.00002 -0.00003 -0.00007 -0.00026 -0.00002 0.00000 -0.00002 -0.00002 -0.00006 0.00015 -0.00031 0.00018 0.00001 -0.00022 0.00019 0.00005 -0.00009 0.00005 0.00007 0.00006 -0.00013 -0.00006 0.00008 -0.00002 -0.00003 -0.00001 -0.00010 0.00005 0.00005 0.00004 -0.00072 -0.00082 -0.00059 -0.00063 -0.00061 0.00010 0.00015 0.00005 -0.00005 -0.00006 -0.00015 0.00010 0.00000 0.00007 -0.00018 0.00036 0.00010 0.00025 -0.00001 0.00087 0.00091 0.00111 0.00116 -0.00011 0.00005 0.00004 0.00003 0.00001 0.00000 0.00008 0.00010 0.00005 0.00003 -0.00001 -0.00013 0.00000 0.00001 0.00001 0.00010 -0.00004 0.00011 -0.00016 -0.00007 0.00008 0.00009 -0.00005 -0.00003 0.00016 -0.00013 -0.00016 0.00002 0.00014 -0.00011 0.00013 -0.00001 0.00017 -0.00020 -0.00002 -0.00001 0.00006 -0.00001 0.00026 0.00021 -0.00164 -0.00162 -0.00149 0.00018 0.00012 -0.00047 -0.00052 -0.00041 -0.00046 -0.00061 -0.00066 0.00021 0.00046 0.00029 0.00053 0.00026 0.00050 0.00227 0.00221 0.00203 0.00198 -0.00029 0.00008 0.00014 0.00006 0.00003 0.00002 0.00017 0.00007 0.00003 0.00000 -0.00009 -0.00039 -0.00002 0.00000 -0.00001 0.00008 -0.00010 0.00026 -0.00047 0.00012 0.00009 -0.00014 0.00014 0.00002 0.00007 -0.00009 -0.00009 0.00008 0.00001 -0.00017 0.00021 -0.00003 0.00014 -0.00021 -0.00011 0.00004 0.00011 0.00002 -0.00046 -0.00061 -0.00224 -0.00224 -0.00210 0.00028 0.00027 -0.00042 -0.00057 -0.00046 -0.00061 -0.00051 -0.00066 0.00029 0.00027 0.00065 0.00064 0.00051 0.00049 0.00314 0.00313 0.00315 0.00314 2.62892 2.80580 2.36028 2.35619 2.61040 1.88316 2.36580 2.86988 2.88958 2.08686 2.08893 2.93025 2.08335 2.08392 2.07570 2.01871 1.92172 1.95526 1.91862 1.93335 1.89829 1.89048 1.86519 2.16511 1.92064 2.19737 2.18560 2.12817 1.96940 2.17076 1.95796 2.15446 1.91678 1.92328 1.82817 1.90975 1.94149 1.94316 0.05643 -3.07284 1.05910 -1.04594 -3.13766 -0.00463 3.13903 1.48328 -1.64570 -2.68717 0.46703 -0.62977 2.52443 -0.05908 3.07889 -2.18352 0.95445 2.07854 -1.06668 -0.03408 3.10955 3.11100 -0.02855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000023 0.005485 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 5 6 6 6 6 8 10 10 10 7 10 7 8 9 16 9 7 8 11 12 9 13 14 15 1.3913 1.4847 1.2489 1.2468 1.3813 0.9965 1.2518 1.5186 1.5291 1.1043 1.1055 1.5508 1.1025 1.1028 1.0984 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 7 7 7 8 8 11 1 1 2 3 3 6 4 4 5 1 1 1 13 13 14 1 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 16 8 11 12 11 12 12 2 6 6 6 9 9 5 8 8 13 14 15 14 15 15 115.659 110.1122 112.0135 109.956 110.7664 108.7587 108.3246 106.859 124.0503 110.0404 125.905 125.2309 121.931 112.8377 124.3851 112.1712 123.4436 109.8149 110.2078 104.7526 109.4183 111.2331 111.3338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 7 16 16 8 8 11 11 12 12 7 7 11 11 12 12 3 3 6 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 10 10 10 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 6 13 14 15 5 8 1 2 1 2 1 2 3 9 3 9 3 9 4 5 4 3.2594 -176.026 60.8104 -59.7995 -179.6544 -0.2809 179.8379 85.01 -94.2591 -153.9369 26.794 -36.0539 144.677 -3.4016 176.3916 -125.1439 54.6493 119.0625 -61.1442 -2.1324 177.9852 178.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0505 AuxInfo=1/0/N:10,6,8,7,9,3,2,4,5,1/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:16OO1O1OO1CC3C3C3CHHHHHH/rB:;;;;;s1s2s6;s3s6;s4s5s8;s1;s6;s6;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.305712 0.000000 4.250510 2.718727 0.000000 6.015775 5.091714 2.521139 0.000000 5.047120 5.077572 3.432574 2.294328 0.000000 2.339049 2.431718 2.439298 3.707672 2.842646 0.000000 1.366889 1.222851 2.913046 4.885033 4.343122 1.508607 0.000000 3.717407 2.898028 1.221628 2.329685 2.381180 1.508160 2.555787 0.000000 4.901177 4.394540 2.327464 1.339037 1.214387 2.562323 3.918672 1.502562 0.000000 1.431282 2.714464 5.211162 7.245067 6.452122 3.673425 2.367113 4.915927 6.216661 0.000000 2.567509 3.103004 3.112924 4.007244 2.775916 1.095451 2.117239 2.115909 2.793645 3.917916 0.000000 2.569822 3.109968 3.109460 3.997416 2.803599 1.095408 2.117215 2.115814 2.787955 3.928247 1.796789 0.000000 2.080837 2.715682 5.281862 7.433925 6.837960 4.043655 2.667050 5.137594 6.494744 1.094246 4.537057 4.178052 0.000000 2.080770 2.715686 5.278243 7.426899 6.811056 4.034381 2.667084 5.128199 6.483985 1.094157 4.153827 4.538172 1.800469 0.000000 2.053548 3.785362 6.180691 8.066037 7.028603 4.390444 3.276498 5.756861 6.950992 1.093237 4.487445 4.496737 1.777798 1.777668 0.000000 6.817497 6.041342 3.501559 0.980913 2.456887 4.481192 5.757819 3.214029 1.936767 8.098180 4.664968 4.663745 8.319420 8.306181 8.870569 0.000000 3.6846137 0.6311441 0.5426511 -10.05699 -10.03953 -10.01735 -9.95404 -9.93609 -1.07063 -1.04052 -1.00165 -0.98686 -0.95838 -0.74477 -0.68233 -0.65406 -0.56797 -0.51928 -0.47234 -0.46006 -0.45646 -0.44564 -0.43869 -0.41595 -0.41519 -0.38975 -0.37812 -0.36120 -0.35387 -0.34067 -0.31279 -0.30889 -0.28522 -0.27030 -0.23842 -0.21152 -0.12940 -0.04718 -0.00400 0.02033 0.05296 0.08065 0.09664 0.13055 0.14797 0.16796 0.16918 0.17481 0.18365 0.19626 0.21722 0.22013 0.22365 0.24813 0.25406 0.27559 0.27859 0.29813 0.33118 0.33541 0.36473 0.37063 0.37775 0.42216 0.43613 0.46799 0.52378 0.53729 0.55296 0.56487 0.58058 0.59498 0.61177 0.66586 0.67999 0.70664 0.72073 0.72554 0.76678 0.80117 0.81523 0.82206 0.83460 0.84230 0.87266 0.90250 0.93255 0.99032 1.04255 1.04507 1.06754 1.09137 1.10028 1.17939 1.38792 1.53822 1.61574 1.63897 1.69643 1.72863 22.30052 22.42668 22.50422 22.52723 22.63473 41.43007 41.49487 41.50047 41.51823 41.53675 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 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 -18.83797 -18.81884 -18.79478 -18.78540 -18.76761 -10.05699 -10.03953 -10.01735 -9.95404 -9.93609 -1.07063 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0.01495 0.01456 -0.03017 -0.07952 -0.06338 0.03799 -0.00507 -0.06671 -0.00851 -0.01045 -0.00295 0.02740 -0.04916 -0.03751 0.00513 0.00847 -0.00094 -0.09674 0.00450 0.03475 0.00610 -0.02181 0.00077 -0.09190 0.03691 -0.12098 -0.08470 0.11158 0.11983 0.14636 0.01692 0.24489 0.01054 -0.00317 -0.00673 -0.09168 0.03820 0.17445 -0.37060 -0.24497 -0.00326 -0.36997 -0.04942 -0.21540 0.35426 0.59788 0.42654 0.36760 -0.43712 0.09855 0.30163 -0.29722 0.03646 0.42184 -0.13811 0.46954 0.12549 -0.07582 -0.46693 -0.10280 -0.00632 0.00177 -0.00488 0.00623 -0.00607 -0.02544 0.00064 -0.01164 0.01187 0.00282 0.00041 0.00005 -0.00004 0.00019 -0.00004 -0.00101 0.00049 0.00137 0.00015 0.00008 0.00566 -0.00052 -0.00361 0.01085 0.00108 -0.00840 -0.03529 0.06120 0.07398 0.04569 0.00015 0.01563 0.03147 0.00228 -0.04307 -0.00078 0.00289 0.04722 0.00805 0.00448 0.08943 -0.00063 -0.00713 -0.00195 0.00436 0.00031 0.00938 -0.02925 0.00406 0.00013 0.04941 1.34583 0.18262 0.14862 -0.29674 -0.36569 -0.73926 0.40502 -0.09301 -0.31699 -0.06258 -0.23779 0.00140 -0.00470 -0.27273 -0.21188 0.00867 -0.02942 -0.02249 -0.49910 -0.66993 -0.19450 0.01608 -0.60736 0.04164 -0.29524 0.03620 0.03767 -0.15039 0.26167 -0.03525 0.05751 -0.11537 -0.03463 0.00306 -0.12420 0.00566 0.61229 -0.13297 -0.14634 0.62160 1.17125 -0.03008 0.78563 0.18171 0.64144 -0.66518 -0.97443 0.57541 -0.90311 0.35422 -0.09652 0.03857 -0.23885 0.11770 0.28417 0.01573 -0.10239 0.02410 -0.00230 0.42985 -0.07405 -0.00688 -0.02546 0.01809 -0.07238 0.02769 -0.01030 0.00345 -0.00311 -0.01234 0.00879 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 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 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13232 0.85934 0.94892 0.86987 0.99293 1.19656 1.26423 0.12285 0.37737 0.46843 1.13252 0.85914 0.98021 0.84109 1.32003 1.07148 0.99697 0.41999 0.19761 0.36029 1.13255 0.85907 0.98690 0.84649 1.38611 1.09160 0.89058 0.41300 0.17792 0.30408 1.13230 0.85939 0.95731 0.86540 1.01137 1.20933 1.25492 0.18506 0.38908 0.49124 1.13248 0.85918 0.97699 0.83547 1.32092 1.07924 0.99822 0.43126 0.19541 0.35748 1.17411 0.81412 0.72713 0.66062 0.86372 0.92804 0.95270 0.09166 0.14389 0.22745 1.17454 0.81401 0.80342 0.20581 0.87836 0.85681 0.74107 0.04774 0.06657 0.17389 1.17455 0.81386 0.79705 0.34592 0.93128 0.87904 0.68906 0.06994 0.02506 0.15673 1.17451 0.81390 0.81331 0.18960 0.89694 0.86591 0.74154 0.13174 0.09435 0.16599 1.17427 0.81434 0.75081 0.65969 0.72278 0.95827 0.98772 0.07484 0.18158 0.19939 0.50202 0.21436 0.50229 0.21544 0.51379 0.24303 0.51384 0.24320 0.51551 0.24558 0.47679 0.13197 -0.2567 2.5968 0.0458 2.6099 -35.1732 -71.5303 -53.4277 -2.9993 0.0547 0.0134 18.2039 -18.1532 -0.0507 -2.9993 0.0547 0.0134 28.1198 -2.6232 -0.0207 -6.3360 1.0282 -0.2779 4.3629 -1.2371 0.2515 0.6042 -1297.4884 -374.7179 -58.4738 -34.4867 -0.7088 -16.1545 0.0087 -0.0523 0.0482 -443.5882 -323.2999 -63.8513 0.5071 0.1951 5.9907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:10,6,8,7,9,3,2,4,5,1/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:16OO1O1OO1CC3C3C3CHHHHHH/rB:;;;;;s1s2s6;s3s6;s4s5s8;s1;s6;s6;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.332704 0.000000 3.265908 3.496571 0.000000 5.477502 5.706467 2.740821 0.000000 5.051562 5.161856 3.582043 2.329890 0.000000 2.385409 2.467932 2.468242 3.785620 2.857824 0.000000 1.391322 1.248930 2.845240 4.961333 4.364082 1.518642 0.000000 3.161208 3.349946 1.246811 2.435166 2.472247 1.529082 2.526886 0.000000 4.543784 4.717991 2.450498 1.381349 1.251836 2.565910 3.915710 1.550826 0.000000 1.484726 2.751144 4.278883 6.757270 6.502265 3.763278 2.434989 4.456175 5.924145 0.000000 3.294155 2.670659 3.183501 4.050669 2.713211 1.104322 2.161149 2.154917 2.754559 4.559915 0.000000 2.508362 3.283847 3.148876 4.059910 2.818947 1.105460 2.172275 2.150120 2.799915 3.973403 1.774729 0.000000 2.128283 2.760806 4.058123 6.723835 6.781546 4.094649 2.726881 4.508326 6.045239 1.102470 4.868107 4.534801 0.000000 2.133453 2.713524 5.064313 7.485267 6.969746 4.140280 2.725738 5.091947 6.529851 1.102760 4.735646 4.353154 1.799975 0.000000 2.059494 3.813697 4.832280 7.200704 7.013349 4.442175 3.311726 5.041867 6.433678 1.098419 5.338396 4.433815 1.816344 1.817675 0.000000 6.344186 6.559061 3.732237 0.996517 2.432942 4.521164 5.809039 3.310377 1.961592 7.672052 4.651368 4.679968 7.687616 8.373021 8.095466 0.000000 3.0754556 0.6315558 0.5945986 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= 111 111 111 111 111 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 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 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= 2628 NPrTT= 13758 LenC2= 2437 LenP2D= 8751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.62D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -569.263363819874 -569.337432914693 -0.074069094818 -569.457961219835 -0.120528305142 -568.784409904799 0.673551315036 -569.486952504186 -0.702542599387 -569.551409924745 -0.064457420559 -569.555162056795 -0.003752132050 -569.556045753293 -0.000883696498 -569.556136136879 -0.000090383587 -569.556139861990 -0.000003725110 -569.556186128547 -0.000046266557 -569.556185924249 0.000000204297 -569.556186246566 -0.000000322317 -569.556186261281 -0.000000014715 -569.556186270148 -0.000000008867 -569.556186270831 -0.000000000683 -569.556186270908 -0.000000000077 -569.556186270908 -0.000000000001 -569.556186270912 -0.000000000004 -569.556186271 19 5.679726630905e+02 -2.380248339748e+03 7.217591963663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21024652. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00999179e-01 1.02165730e+00 1.80238277e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 0.004982740 0.023794986 0.000808433 -0.017923103 -0.033683135 -0.000123351 -0.008011975 -0.046376627 -0.001076358 0.022550114 -0.020416317 0.001673309 0.015639514 0.061614242 -0.000012378 0.002438472 0.000240283 -0.000204010 0.026823656 0.009468059 -0.001293456 -0.010372568 0.006126573 0.003763269 -0.022380712 -0.018419997 -0.003523739 -0.024460456 -0.003897724 -0.000034163 0.000919650 0.011720795 0.000138145 0.001275508 0.011735835 0.000181769 -0.001968025 -0.006769406 0.002692743 -0.001838993 -0.006705867 -0.003050064 0.000748185 0.006505771 0.000139490 0.011577993 0.005062529 -0.000079640 0.061614242 0.015988129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.577104378841 -569.577126601651 -0.000022222811 -569.577126114300 0.000000487351 -569.577126783058 -0.000000668758 -569.577126820383 -0.000000037325 -569.577126829057 -0.000000008674 -569.577126830749 -0.000000001693 -569.577126830838 -0.000000000089 -569.577126830856 -0.000000000018 -569.577126830856 0.000000000000 -569.577126831 10 5.671857211285e+02 -2.365716448382e+03 7.149137095917e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21025143. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.844847 -18.819286 -18.806165 -18.805712 -18.773163 -10.071244 -10.044000 -10.040128 -9.956689 -9.944223 -1.055462 -1.021132 -1.001038 -0.974892 -0.943204 -0.743070 -0.675015 -0.645963 -0.563405 -0.512609 -0.474843 -0.461382 -0.447412 -0.446628 -0.427777 -0.423833 -0.404461 -0.394412 -0.379575 -0.364652 -0.351942 -0.350024 -0.315371 -0.309586 -0.289963 -0.267965 -0.240576 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13243 0.85927 0.95573 0.88316 1.03572 1.22918 1.14553 0.22832 0.45160 0.33475 1.13255 0.85914 0.97946 0.85390 1.24996 1.01909 1.10210 0.39388 0.33839 0.29290 1.13260 0.85904 0.98825 0.85978 1.32371 1.05559 0.96846 0.40481 0.22215 0.30781 1.13238 0.85933 0.95967 0.88410 1.02474 1.19870 1.21817 0.22524 0.41151 0.45538 1.13257 0.85911 0.98131 0.85426 1.28072 1.05118 1.03260 0.40699 0.25175 0.35243 1.17418 0.81413 0.72783 0.69057 0.85931 0.91509 0.94603 0.08854 0.14235 0.21770 1.17464 0.81394 0.80523 0.24145 0.87808 0.76002 0.79563 0.05498 0.13909 0.06785 1.17468 0.81388 0.80050 0.36739 0.88910 0.83768 0.71696 0.06459 0.05122 0.13406 1.17467 0.81393 0.81252 0.25835 0.88601 0.80751 0.73912 0.13346 0.09150 0.14640 1.17437 0.81434 0.75273 0.67248 0.70090 0.94576 0.98223 0.07202 0.18271 0.19918 0.49769 0.21830 0.49772 0.22067 0.50910 0.23946 0.50942 0.24708 0.51286 0.25151 0.46975 0.13817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C H H H H H H -0.255669 -0.221376 -0.122204 -0.369236 -0.202898 -0.575724 0.269091 0.149942 0.136523 -0.496724 0.284013 0.281613 0.251440 0.243495 0.235630 0.392084 0.00000 2.05895396e-01 6.32613164e-01 5.71133945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5233 1.6079 1.4517 2.2286 -39.2436 -63.0733 -61.2185 -3.1854 -2.9636 0.7937 15.2682 -8.5615 -6.7067 -3.1854 -2.9636 0.7937 36.8654 -16.0546 21.7287 -4.9674 -18.3174 37.6317 20.2740 -0.3382 1.8986 10.6772 -1297.8075 -250.5520 -258.9836 -54.7792 -39.2798 -6.8599 35.5004 -87.3616 25.1527 -376.5140 -345.7736 -82.5703 12.4342 -17.7398 -5.4434 0 -569.5771268 6.025E-9 3.988E-5 11.3515164,-6.3652562,-4.9862602,-2.3682526,-2.2033904,0.590112 C01 [X(C5H6O5)] 0.2058954 0.6326132 0.5711339 @ 0.000037891 0.000018307 -0.000094836 -0.000027556 -0.000030119 -0.000050699 -0.000033939 -0.000025689 0.000018681 0.000023310 -0.000020933 -0.000011440 0.000032227 0.000076119 -0.000029324 0.000037522 -0.000019506 -0.000015329 -0.000018276 0.000030395 0.000119822 0.000082954 0.000055500 0.000014909 -0.000095663 -0.000092690 0.000020095 -0.000026492 -0.000031281 0.000028363 -0.000029289 0.000008975 -0.000006327 0.000011496 -0.000003656 -0.000003353 -0.000005972 0.000009531 -0.000005666 0.000006472 0.000019587 0.000005732 0.000002126 0.000005998 0.000010591 0.000003189 -0.000000537 -0.000001221 140.0505 AuxInfo=1/0/N:10,6,8,7,9,3,2,4,5,1/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:16OO1O1OO1CC3C3C3CHHHHHH/rB:;;;;;s1s2s6;s3s6;s4s5s8;s1;s6;s6;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000128843 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.0505 0 1 AuxInfo=1/0/N:10,6,8,7,9,3,2,4,5,1/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:16OO1O1OO1CC3C3C3CHHHHHH/rB:;;;;;s1s2s6;s3s6;s4s5s8;s1;s6;s6;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6227.inp" -scrdir="/scratch/" chk=000128843-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000128843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000098 0.000039 0.036098 0.012885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.0398678307 112 264 112 38 38 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 0 140.0505 AuxInfo=1/0/N:10,6,8,7,9,3,2,4,5,1/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:16OO1O1OO1CC3C3C3CHHHHHH/rB:;;;;;s1s2s6;s3s6;s4s5s8;s1;s6;s6;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 2.332705 0.000000 3.265907 3.496571 0.000000 5.477502 5.706467 2.740821 0.000000 5.051562 5.161856 3.582044 2.329890 0.000000 2.385409 2.467932 2.468241 3.785620 2.857824 0.000000 1.391322 1.248930 2.845240 4.961333 4.364082 1.518642 0.000000 3.161208 3.349946 1.246810 2.435166 2.472247 1.529081 2.526886 0.000000 4.543783 4.717991 2.450497 1.381349 1.251837 2.565909 3.915710 1.550825 0.000000 1.484726 2.751145 4.278883 6.757271 6.502265 3.763278 2.434990 4.456176 5.924145 0.000000 3.294155 2.670659 3.183500 4.050669 2.713212 1.104322 2.161148 2.154917 2.754559 4.559915 0.000000 2.508362 3.283848 3.148876 4.059911 2.818947 1.105460 2.172275 2.150120 2.799916 3.973403 1.774730 0.000000 2.128283 2.760806 4.058123 6.723835 6.781546 4.094649 2.726882 4.508327 6.045239 1.102471 4.868107 4.534802 0.000000 2.133453 2.713524 5.064313 7.485267 6.969746 4.140279 2.725738 5.091947 6.529850 1.102760 4.735645 4.353154 1.799976 0.000000 2.059494 3.813697 4.832280 7.200704 7.013349 4.442175 3.311726 5.041867 6.433678 1.098419 5.338396 4.433814 1.816344 1.817675 0.000000 6.344186 6.559062 3.732237 0.996517 2.432942 4.521164 5.809039 3.310377 1.961593 7.672053 4.651368 4.679968 7.687617 8.373021 8.095466 0.000000 C5H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:10,6,8,7,9,3,2,4,5,1/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:16OO1O1OO1CC3C3C3CHHHHHH/rB:;;;;;s1s2s6;s3s6;s4s5s8;s1;s6;s6;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 3.0754554 0.6315558 0.5945986 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2437 LenP2D= 8751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.62D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -569.280375439015 -569.344825212487 -0.064449773472 -569.462169189351 -0.117343976864 -568.631322871970 0.830846317381 -569.490292838877 -0.858969966906 -569.565627840473 -0.075335001597 -569.576161017343 -0.010533176870 -569.577000356626 -0.000839339283 -569.577124879792 -0.000124523166 -569.577131634504 -0.000006754712 -569.577142671392 -0.000011036888 -569.577140958829 0.000001712563 -569.577142810233 -0.000001851404 -569.577142869592 -0.000000059360 -569.577142876066 -0.000000006474 -569.577142877343 -0.000000001276 -569.577142877398 -0.000000000055 -569.577142877395 0.000000000002 -569.577142877401 -0.000000000006 -569.577142877 19 5.671857197545e+02 -2.365716362680e+03 7.149136322177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21025327. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21014521. 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= 6328 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= 5.51D-15 1.96D-09 XBig12= 1.28D+02 5.75D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.51D-15 1.96D-09 XBig12= 1.01D+02 2.35D+00. 48 vectors produced by pass 2 Test12= 5.51D-15 1.96D-09 XBig12= 3.21D-01 6.31D-02. 48 vectors produced by pass 3 Test12= 5.51D-15 1.96D-09 XBig12= 2.19D-04 1.48D-03. 36 vectors produced by pass 4 Test12= 5.51D-15 1.96D-09 XBig12= 3.35D-08 2.48D-05. 5 vectors produced by pass 5 Test12= 5.51D-15 1.96D-09 XBig12= 3.76D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.96D-09 XBig12= 1.98D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 235 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.128 -2.964 66.206 -1.121 1.940 52.102 112.363 -9.495 149.990 -9.856 11.031 106.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT326.900S Thu Jul 6 09:54:16 2017 -18.84485 -18.81929 -18.80617 -18.80571 -18.77316 -10.07124 -10.04400 -10.04013 -9.95668 -9.94422 -1.05546 -1.02113 -1.00104 -0.97489 -0.94321 -0.74307 -0.67501 -0.64596 -0.56341 -0.51261 -0.47484 -0.46138 -0.44741 -0.44663 -0.42778 -0.42383 -0.40446 -0.39441 -0.37957 -0.36465 -0.35195 -0.35003 -0.31537 -0.30959 -0.28996 -0.26797 -0.24058 -0.23624 -0.14640 -0.06152 -0.02878 0.01305 0.03485 0.08711 0.09925 0.11440 0.12077 0.14240 0.15839 0.16032 0.17579 0.17909 0.18920 0.22371 0.22741 0.24077 0.25111 0.26003 0.27187 0.30109 0.31307 0.33241 0.33966 0.36573 0.38105 0.39741 0.41770 0.43757 0.48554 0.49438 0.50582 0.54534 0.57476 0.60544 0.60901 0.64431 0.67113 0.70440 0.70992 0.72746 0.76017 0.78917 0.79890 0.82544 0.83401 0.85299 0.89124 0.90884 0.92905 0.95426 1.01595 1.03835 1.04257 1.06255 1.09121 1.10305 1.36573 1.53431 1.59592 1.63369 1.66727 1.68214 22.27439 22.43919 22.48121 22.49854 22.61237 41.41940 41.47422 41.48806 41.49683 41.51351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C H H H H H H -0.255639 -0.221354 -0.122169 -0.369237 -0.202908 -0.575773 0.269034 0.149905 0.136557 -0.496701 0.284027 0.281624 0.251433 0.243484 0.235630 0.392087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O C C C C C -0.255639 -0.221354 -0.122169 0.022850 -0.202908 -0.010122 0.269034 0.149905 0.136557 0.233846 0.00000 2.51081437e-01 -8.15916020e-02 -8.36136984e-01 8.51278446e+01 -2.96429305e+00 6.62059281e+01 -1.12050129e+00 1.93957658e+00 5.21021052e+01 -2.7048 -0.0007 -0.0006 0.0007 3.5324 7.4454 22.4603 31.9280 49.8072 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 22.4087 31.9131 49.7967 86.7592 102.1404 185.0539 222.5935 254.9099 331.0301 355.0505 381.0309 486.2563 557.3816 610.3864 617.1853 674.9220 680.1535 788.7519 838.1480 922.9654 967.0022 1008.9498 1095.0914 1114.1069 1122.2586 1152.4520 1233.0198 1292.2732 1325.1323 1406.6587 1425.0635 1453.9750 1463.0780 1624.9797 1645.8846 1663.2919 3008.7398 3021.8279 3084.1173 3112.8431 3154.9660 3509.1436 4.4061 8.9524 7.8567 2.0447 1.5374 6.3390 6.6741 3.0970 8.2222 2.9596 3.3486 10.5923 6.7566 1.4113 4.2535 2.9729 4.8883 4.8329 6.3349 3.4175 5.8344 3.9051 2.1780 1.2731 1.5999 1.4300 2.1262 1.8580 2.5504 1.1100 1.1912 1.0492 1.0505 10.5938 9.7647 10.1650 1.0294 1.0611 1.0985 1.1049 1.1050 1.0644 0.0013 0.0054 0.0115 0.0091 0.0094 0.1279 0.1948 0.1186 0.5309 0.2198 0.2864 1.4756 1.2368 0.3098 0.9546 0.7979 1.3324 1.7715 2.6220 1.7152 3.2144 2.3422 1.5389 0.9311 1.1872 1.1190 1.9046 1.8282 2.6386 1.2941 1.4253 1.3068 1.3249 16.4816 15.5850 16.5689 5.4905 5.7087 6.1564 6.3079 6.4805 7.7226 0.9807 2.3951 4.3919 1.0193 0.0719 6.2871 4.7435 19.4443 1.1556 1.4596 3.6882 4.1787 62.6478 112.5958 54.6169 53.2802 4.7337 16.2651 1.9304 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