Gaussian 09 GINC-KIMIK2028 CBGUSER 000021479 EM64L-G09RevD.01 25-Apr-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 126.0471 0 1 AuxInfo=1/0/N:8,6,7,9,5,3,2,4,1/CRV:3.3,4.3,6.1,8.1/rA:16OOO1O1NCC3CC3HHHHHHH/rB:;;;s1;s1;s3s5;s7;s2s4s6;s6;s6;s5;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4606.inp" -scrdir="/scratch/" chk=000021479.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 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 (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 2 3 4 5 5 6 6 6 7 8 8 8 5 6 9 16 7 9 7 12 9 10 11 8 13 14 15 1.4076 1.4209 1.3569 0.981 1.2292 1.2219 1.3713 1.0143 1.5035 1.0956 1.0956 1.5052 1.0936 1.0933 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 1 1 7 1 1 1 9 9 10 3 3 5 7 7 7 13 13 14 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 16 7 12 12 9 10 11 10 11 11 5 8 8 13 14 15 14 15 15 4 6 6 108.4985 111.9096 115.2908 118.2711 126.1538 109.79 109.4983 109.6855 108.6228 108.3441 110.8765 125.5197 121.3929 113.0843 109.2018 109.0273 111.6376 109.5349 108.4008 109.0147 123.983 110.2002 125.8168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 16 16 1 1 12 12 1 1 10 10 11 11 3 3 3 5 5 5 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 6 6 6 9 9 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 7 12 9 10 11 4 6 3 8 3 8 2 4 2 4 2 4 13 14 15 13 14 15 150.0021 -24.2524 179.9984 -60.8294 61.0532 -0.0216 -179.968 2.0694 -177.3067 175.8004 -3.5757 178.6038 -1.3414 58.8956 -121.0496 -61.6291 118.4257 42.7163 -76.9303 162.5677 -137.8786 102.4748 -18.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2346 NPrTT= 12145 LenC2= 2182 LenP2D= 7862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.81D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00534 0.00732 0.01055 0.02006 0.02252 0.02454 0.03733 0.04203 0.06890 0.06962 0.07381 0.07618 0.10920 0.14073 0.14861 0.15241 0.16060 0.16172 0.16335 0.20534 0.22616 0.24538 0.24957 0.25323 0.26760 0.31229 0.32413 0.33192 0.34097 0.34302 0.34404 0.34649 0.35177 0.38023 0.42307 0.45498 0.48665 0.51201 0.51302 0.92124 0.97121 RFO step: Lambda=-1.98663785D-08. 1 2 0.00050097 0.00000023 0.00000018 0.00000009 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 2.72516 2.80054 2.65407 1.88098 2.38837 2.34919 2.63322 1.93285 2.86711 2.08864 2.09164 2.88412 2.08587 2.08401 2.08597 1.91019 1.90987 2.10732 1.93440 2.15702 1.86559 1.91309 1.93417 1.93205 1.91609 1.90288 2.13842 2.16062 1.98325 1.89337 1.90388 1.98645 1.87787 1.89971 1.89964 2.15288 1.89190 2.23841 1.27529 -2.28162 2.93927 -1.24915 0.85190 0.01462 -3.12645 -0.25061 2.93486 -2.92243 0.26304 3.13755 -0.00349 1.05500 -2.08604 -1.04665 2.09550 1.08722 -0.95357 -3.07853 -2.09889 2.14350 0.01854 0.00004 0.00000 -0.00005 0.00001 0.00000 0.00007 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00006 -0.00011 -0.00023 0.00001 -0.00003 0.00008 0.00011 0.00001 0.00005 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00006 0.00005 -0.00013 -0.00024 -0.00004 0.00008 0.00005 0.00001 -0.00002 -0.00006 0.00000 0.00007 -0.00006 -0.00001 0.00002 -0.00002 -0.00007 0.00003 0.00004 0.00004 0.00009 -0.00013 0.00011 -0.00071 0.00045 0.00048 0.00048 -0.00002 0.00010 -0.00025 -0.00035 0.00064 0.00054 0.00000 0.00012 -0.00008 0.00004 0.00001 0.00013 0.00043 0.00051 0.00046 0.00054 0.00062 0.00056 0.00007 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00010 0.00006 -0.00003 -0.00006 0.00000 0.00005 -0.00002 0.00003 -0.00001 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00006 0.00007 -0.00001 0.00013 -0.00020 -0.00012 -0.00010 -0.00018 0.00002 -0.00007 -0.00013 -0.00006 0.00021 0.00028 0.00007 -0.00002 0.00007 -0.00002 0.00006 -0.00003 0.00006 0.00011 0.00007 -0.00001 0.00004 0.00000 0.00013 -0.00008 -0.00021 0.00002 -0.00003 0.00010 0.00013 0.00003 0.00003 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00006 0.00000 -0.00012 -0.00034 0.00001 0.00005 -0.00001 0.00001 0.00003 -0.00008 0.00004 0.00006 -0.00009 -0.00005 0.00000 0.00001 -0.00008 0.00005 0.00008 -0.00002 0.00016 -0.00014 0.00024 -0.00091 0.00034 0.00038 0.00030 0.00000 0.00003 -0.00038 -0.00041 0.00085 0.00081 0.00006 0.00009 -0.00001 0.00002 0.00007 0.00010 0.00049 0.00063 0.00052 0.00052 0.00066 0.00056 2.72529 2.80045 2.65386 1.88100 2.38835 2.34930 2.63335 1.93287 2.86715 2.08865 2.09166 2.88413 2.08591 2.08401 2.08594 1.91019 1.90993 2.10733 1.93428 2.15668 1.86560 1.91314 1.93416 1.93205 1.91612 1.90279 2.13846 2.16068 1.98315 1.89332 1.90387 1.98646 1.87778 1.89977 1.89971 2.15286 1.89206 2.23826 1.27553 -2.28252 2.93961 -1.24877 0.85220 0.01462 -3.12642 -0.25099 2.93445 -2.92158 0.26386 3.13761 -0.00340 1.05499 -2.08602 -1.04658 2.09559 1.08772 -0.95294 -3.07801 -2.09837 2.14416 0.01910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.001438 0.000501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.747299e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 6 6 6 7 8 8 8 5 6 9 16 7 9 7 12 9 10 11 8 13 14 15 1.4421 1.482 1.4045 0.9954 1.2639 1.2431 1.3934 1.0228 1.5172 1.1053 1.1068 1.5262 1.1038 1.1028 1.1038 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 5 9 1 1 7 1 1 1 9 9 10 3 3 5 7 7 7 13 13 14 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 6 16 7 12 12 9 10 11 10 11 11 5 8 8 13 14 15 14 15 15 4 6 6 109.446 109.4276 120.7406 110.8331 123.588 106.8904 109.6119 110.8198 110.698 109.7837 109.0268 122.5224 123.7945 113.6318 108.4822 109.0842 113.8152 107.594 108.8456 108.8413 123.3507 108.3981 128.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 5 16 16 1 1 12 12 1 1 10 10 11 11 3 3 3 5 5 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 5 5 6 6 6 9 9 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 7 12 9 10 11 4 6 3 8 3 8 2 4 2 4 2 4 13 14 15 13 14 73.0688 -130.7271 168.4078 -71.5712 48.8104 0.8378 -179.1323 -14.3587 168.1554 -167.4429 15.0712 179.7682 -0.2001 60.4469 -119.5213 -59.9687 120.0631 62.2933 -54.6355 -176.387 -120.2575 122.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,2,4,1/CRV:3.3,4.3,6.1,8.1/rA:16OOO1O1NCC3CC3HHHHHHH/rB:;;;s1;s1;s3s5;s7;s2s4s6;s6;s6;s5;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.581982 0.000000 2.700861 6.123861 0.000000 2.721855 2.277646 4.889448 0.000000 1.407578 4.642236 2.313036 4.118948 0.000000 1.420852 2.347444 4.002134 2.429776 2.295472 0.000000 2.347553 5.793848 1.229218 4.954974 1.371312 3.495832 0.000000 3.691251 6.959683 2.388310 6.378734 2.400955 4.633423 1.505164 0.000000 2.392883 1.356874 4.904433 1.221925 3.634250 1.503501 4.689715 5.979381 0.000000 2.063573 2.593206 4.155363 3.117329 2.547833 1.095599 3.604089 4.584547 2.124357 0.000000 2.065917 2.610046 4.621513 3.100845 2.552465 1.095629 3.906431 4.837703 2.120800 1.804510 0.000000 2.088657 4.681212 3.241769 4.610034 1.014287 2.426659 2.133171 2.622446 3.900803 2.569137 2.302498 0.000000 4.404656 7.840536 2.617431 7.036044 3.219112 5.502130 2.131708 1.093582 6.773625 5.561544 5.700614 3.536703 0.000000 4.212539 7.237384 2.817470 6.806835 2.996544 5.004156 2.129241 1.093254 6.346015 4.716419 5.313410 3.163693 1.786245 0.000000 3.885255 6.924594 3.265857 6.601336 2.483808 4.620711 2.162296 1.093641 6.060054 4.607408 4.578289 2.283199 1.773987 1.780549 0.000000 4.330900 0.981028 6.809182 2.408135 5.498583 3.227220 6.596164 7.830304 1.948570 3.504715 3.516399 5.608598 8.675924 8.114932 7.841946 0.000000 5.0178405 0.6568310 0.5957162 -10.05881 -10.00201 -9.98805 -9.90213 -1.05983 -1.04387 -0.97011 -0.95366 -0.82267 -0.71542 -0.66922 -0.59939 -0.57462 -0.51547 -0.48131 -0.47394 -0.42876 -0.42525 -0.41819 -0.39652 -0.37142 -0.36320 -0.34672 -0.34374 -0.32682 -0.29961 -0.28330 -0.25110 -0.20200 -0.19894 -0.05996 -0.01101 0.00343 0.02280 0.03201 0.09344 0.10082 0.11498 0.13275 0.15320 0.16319 0.16961 0.17235 0.19462 0.21443 0.23885 0.24217 0.25502 0.26382 0.28687 0.28999 0.32199 0.34323 0.35018 0.39795 0.40293 0.40892 0.49464 0.51201 0.52565 0.53674 0.57778 0.60462 0.61830 0.62310 0.64292 0.71014 0.73413 0.73761 0.76866 0.78735 0.81239 0.82816 0.84781 0.87184 0.90978 0.93881 0.98290 1.03340 1.04292 1.06468 1.07421 1.11173 1.12936 1.22465 1.30734 1.55190 1.63620 1.64918 1.71964 22.35304 22.39162 22.54110 22.60773 31.40292 41.42754 41.47792 41.50939 41.54772 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 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 -18.83334 -18.82814 -18.78248 -18.72841 -14.07944 -10.05881 -10.00201 -9.98805 -9.90213 -1.05983 -1.04387 -0.97011 -0.95366 -0.82267 -0.71542 -0.66922 -0.59939 -0.57462 -0.51547 -0.48131 -0.47394 -0.42876 -0.42525 -0.41819 -0.39652 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13250 0.85910 0.96536 0.93002 0.88324 1.09894 1.39725 0.12104 0.30819 0.44944 1.13227 0.85947 0.95021 0.86590 1.00867 1.21192 1.26130 0.19544 0.42164 0.49664 1.13248 0.85922 0.97607 0.83330 1.31484 1.05265 1.02975 0.44325 0.20863 0.35992 1.13253 0.85914 0.98186 0.83896 1.30522 1.06612 1.01267 0.43149 0.19733 0.35311 1.15926 0.83104 0.84803 0.65733 0.86916 0.96320 1.23287 0.09066 0.14373 0.47548 1.17425 0.81415 0.75316 0.60119 0.80681 0.87154 0.98169 0.05435 0.11912 0.17394 1.17447 0.81428 0.79671 0.17483 0.87995 0.88081 0.76043 0.08982 0.04658 0.14079 1.17416 0.81433 0.73062 0.69273 0.90282 0.91550 0.93955 0.18441 0.18470 0.22893 1.17455 0.81403 0.81144 0.17900 0.87038 0.86287 0.74281 0.12468 0.08756 0.16283 0.51175 0.23603 0.51482 0.25414 0.49600 0.19011 0.50699 0.22771 0.50878 0.23674 0.51494 0.28327 0.47406 0.13002 -1.6197 -6.7346 0.0517 6.9268 -40.0725 -58.0040 -51.5695 -5.9563 2.9384 -1.1574 9.8095 -8.1220 -1.6875 -5.9563 2.9384 -1.1574 -62.3140 -1.7114 -1.3016 3.1369 -16.0106 -2.3078 -4.8302 2.5362 4.2317 6.5213 -1451.5533 -266.0557 -74.8113 -21.3221 42.0980 0.8883 -4.4351 -6.8363 2.1724 -422.3650 -318.4080 -54.2452 0.7123 4.8788 2.1438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,2,4,1/CRV:3.3,4.3,6.1,8.1/rA:16OOO1O1NCC3CC3HHHHHHH/rB:;;;s1;s1;s3s5;s7;s2s4s6;s6;s6;s5;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.644681 0.000000 2.830050 5.065453 0.000000 2.753114 2.331878 5.076443 0.000000 1.442092 4.746246 2.330819 4.172154 0.000000 1.481981 2.370560 3.035149 2.486512 2.387235 0.000000 2.464871 5.374475 1.263874 5.112731 1.393438 3.069669 0.000000 3.795278 6.803303 2.464246 6.527199 2.444582 4.486568 1.526211 0.000000 2.409304 1.404472 4.356060 1.243140 3.687600 1.517211 4.488935 5.933085 0.000000 2.125426 2.648327 2.422276 3.191515 2.735168 1.105262 2.890518 4.355103 2.170004 0.000000 2.141828 2.631401 3.487942 3.184343 2.571932 1.106849 3.313190 4.518932 2.159593 1.801215 0.000000 2.043268 5.413912 3.255357 4.599201 1.022819 3.145848 2.136530 2.643990 4.287598 3.680607 3.171412 0.000000 4.376319 7.514781 2.797940 7.070261 3.162299 5.204049 2.148434 1.103796 6.579969 4.985815 5.405908 3.337702 0.000000 4.498827 7.085364 2.762092 7.148268 3.183953 4.894512 2.155487 1.102808 6.399778 4.626682 4.775361 3.481157 1.780573 0.000000 3.973041 7.141073 3.375697 6.705863 2.544607 4.802496 2.215475 1.103847 6.199457 4.908990 4.699064 2.305535 1.795548 1.794696 0.000000 4.373972 0.995374 5.954811 2.421077 5.585659 3.249598 6.274677 7.723030 1.973141 3.561965 3.552065 6.197905 8.401302 8.049584 8.037181 0.000000 4.4508628 0.6875306 0.6396536 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= 102 102 102 102 102 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 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= 2346 NPrTT= 12145 LenC2= 2190 LenP2D= 7872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.22D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -511.321408506568 -510.723610428540 0.597798078028 -511.259567730994 -0.535957302454 -511.578936398049 -0.319368667055 -511.582274459685 -0.003338061636 -511.599887820142 -0.017613360457 -511.601131839027 -0.001244018885 -511.601259236059 -0.000127397031 -511.601270177424 -0.000010941366 -511.601270662645 -0.000000485221 -511.601213847156 0.000056815489 -511.601213868653 -0.000000021497 -511.601213897932 -0.000000029278 -511.601213916362 -0.000000018431 -511.601213923050 -0.000000006687 -511.601213923237 -0.000000000187 -511.601213923239 -0.000000000002 -511.601213923253 -0.000000000015 -511.601213923 18 5.101202457993e+02 -2.094760380267e+03 6.263760402769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888794. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37256275e-01 -2.64958805e+00 2.03283036e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.008957242 0.027396693 0.013188279 -0.011811097 -0.029140669 -0.007602066 -0.006121360 0.043830926 -0.010014619 -0.004897657 0.034335795 0.006638539 0.006006957 -0.001988502 -0.005082138 -0.006989507 -0.010731047 -0.007558323 0.017141266 -0.025066531 0.003572043 0.001689084 -0.010103004 0.005335714 0.017555768 0.000369375 0.002660584 -0.002094323 -0.009269467 -0.007153655 -0.004219562 -0.011918148 0.003901337 0.001327034 -0.007125565 0.005100476 0.003821802 0.002757030 0.000255406 0.003999575 -0.001086862 -0.005955860 0.002487040 -0.008721591 0.002708328 -0.008937778 0.006461569 0.000005955 0.043830926 0.012673058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.625202666265 -511.625219605026 -0.000016938761 -511.625218705748 0.000000899278 -511.625219807802 -0.000001102054 -511.625219816059 -0.000000008257 -511.625219822718 -0.000000006659 -511.625219822806 -0.000000000088 -511.625219822923 -0.000000000117 -511.625219822932 -0.000000000009 -511.625219823 9 5.094603335868e+02 -2.090295063995e+03 6.247257368442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15889330. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 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 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 -18.828031 -18.821536 -18.780644 -18.746862 -14.083155 -10.052168 -10.018970 -9.974023 -9.917856 -1.030404 -1.013800 -0.951552 -0.946506 -0.812584 -0.702215 -0.668401 -0.581345 -0.549442 -0.502349 -0.455260 -0.449227 -0.438080 -0.421531 -0.412435 -0.384988 -0.375929 -0.360839 -0.355040 -0.343775 -0.322496 -0.287888 -0.264328 -0.246276 -0.226857 -0.212481 -0.060768 -0.039494 -0.010057 0.031551 0.045509 0.078636 0.104657 0.108627 0.132646 0.140499 0.147636 0.159131 0.166005 0.184891 0.216634 0.234298 0.239892 0.258052 0.268380 0.293926 0.300880 0.332606 0.348731 0.357181 0.374720 0.379604 0.453693 0.476867 0.485043 0.498730 0.519792 0.564379 0.587169 0.608355 0.622058 0.635370 0.710676 0.712730 0.758988 0.762805 0.781654 0.809499 0.819446 0.853549 0.886975 0.895244 0.902792 0.942273 1.008201 1.036008 1.062812 1.073362 1.127545 1.134730 1.226346 1.309471 1.555040 1.626146 1.637300 1.668785 22.337358 22.387907 22.553836 22.589774 31.394271 41.432095 41.461069 41.503982 41.530507 29.118299 29.116349 29.117124 29.117779 22.047059 15.957651 15.958804 15.956601 15.955446 2.482022 2.430313 2.804045 2.721567 2.190549 1.664990 1.683352 1.840990 1.830783 1.627739 1.502633 1.617414 1.568731 2.236396 1.318996 1.469831 1.571023 2.054553 2.057163 2.096557 1.864546 2.400658 2.251184 2.452173 2.305994 2.340850 2.305578 2.260006 2.839527 1.806409 1.374177 2.223568 1.370074 1.591873 1.259134 1.369108 2.292952 1.250669 1.235321 1.639086 1.835803 1.625794 1.364073 1.215903 1.192449 2.051261 1.529301 1.485288 2.320033 2.004466 2.241903 2.082942 2.486293 2.913363 3.062271 2.465384 2.166455 2.500249 2.454881 2.354512 2.671452 2.177150 2.312684 2.626896 2.635239 2.902392 2.612599 2.760897 2.957652 2.843488 2.996821 2.921635 2.838007 2.707122 2.839804 2.781571 2.660371 2.769711 2.698379 2.614224 2.687653 3.564807 4.845556 5.080935 5.159101 5.148075 57.408892 57.406458 57.384776 57.385825 80.072694 105.855915 105.845535 105.843846 105.846873 5.094603335868D+02 PT773.800S 2017-04-25T17:57:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C H H H H H H H -0.145066 -0.403478 -0.210116 -0.178437 -0.270766 -0.350207 0.241329 -0.767753 0.169852 0.252218 0.231037 0.313890 0.265308 0.254475 0.201792 0.395921 0.00000 -10.05217 -10.01897 -9.97402 -9.91786 -1.03040 -1.01380 -0.95155 -0.94651 -0.81258 -0.70222 -0.66840 -0.58135 -0.54944 -0.50235 -0.45526 -0.44923 -0.43808 -0.42153 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0.28985 0.23790 0.07945 -0.05069 0.33199 -0.00989 -0.01106 -0.08862 0.00660 -0.00050 -0.01066 0.00970 0.00615 0.00156 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13261 0.85906 0.96973 0.93829 0.89169 1.24613 1.19825 0.17965 0.40991 0.36557 1.13238 0.85938 0.95454 0.88865 1.01334 1.24366 1.18597 0.22976 0.48934 0.42363 1.13253 0.85919 0.97448 0.85911 1.27375 1.03267 1.06924 0.42971 0.33391 0.29721 1.13257 0.85912 0.98280 0.84806 1.27636 1.02149 1.06940 0.41429 0.31934 0.27846 1.15937 0.83098 0.84849 0.70000 0.85963 1.12418 1.03652 0.13920 0.39118 0.22367 1.17436 0.81413 0.75053 0.63621 0.80424 0.94946 0.85848 0.05380 0.16058 0.11297 1.17460 0.81423 0.80059 0.21531 0.87805 0.77046 0.81969 0.06015 0.12057 0.04971 1.17419 0.81436 0.72739 0.71185 0.87159 0.92906 0.93736 0.15445 0.21486 0.22054 1.17468 0.81401 0.81244 0.22742 0.87944 0.75659 0.79018 0.12196 0.15073 0.09441 0.49941 0.20337 0.50545 0.25119 0.49065 0.18491 0.50253 0.23746 0.50345 0.23727 0.50929 0.27815 0.47125 0.14156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N C C C C H H H H H H H -0.190885 -0.420642 -0.261800 -0.201881 -0.313218 -0.314763 0.296650 -0.755661 0.178145 0.297214 0.243359 0.324444 0.260010 0.259277 0.212561 0.387191 0.00000 4.62749286e-01 -1.40681868e+00 3.50907858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1762 -3.5758 0.8919 3.8685 -36.8903 -52.3316 -57.5454 -2.9766 10.3242 -3.0067 12.0321 -3.4091 -8.6230 -2.9766 10.3242 -3.0067 -16.8565 35.4423 5.2302 6.5051 -0.6463 -8.1093 11.8909 4.6041 0.6058 8.6675 -1341.1810 -147.1737 -240.0509 58.8606 109.9280 67.7802 -6.5406 61.0325 -13.0582 -320.9068 -362.3242 -61.0353 -20.0201 15.3704 10.8379 0 -511.6252198 5.895E-9 2.448E-5 8.9455773,-2.5345955,-6.4109818,-2.213004,7.6757538,-2.2353759 C01 [X(C4H7N1O4)] 0.4627493 -1.4068187 0.3509079 @ -0.000028666 0.000007392 0.000001595 0.000028514 0.000018994 0.000037273 0.000004156 0.000006861 0.000005094 -0.000015946 0.000034869 0.000053469 -0.000013211 -0.000029372 0.000006828 -0.000001727 0.000021777 0.000025283 0.000024005 0.000008996 -0.000028976 -0.000005724 -0.000026583 0.000029257 -0.000014836 -0.000063737 -0.000101783 0.000003345 -0.000004838 -0.000005034 0.000006276 -0.000003950 -0.000008105 0.000018002 0.000004802 0.000004312 0.000003556 0.000009353 -0.000005126 0.000004420 0.000007042 -0.000008397 -0.000003285 0.000005135 -0.000005396 -0.000008881 0.000003259 -0.000000295 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,2,4,1/CRV:3.3,4.3,6.1,8.1/rA:16OOO1O1NCC3CC3HHHHHHH/rB:;;;s1;s1;s3s5;s7;s2s4s6;s6;s6;s5;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000021479 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0471 0 1 AuxInfo=1/0/N:8,6,7,9,5,3,2,4,1/CRV:3.3,4.3,6.1,8.1/rA:16OOO1O1NCC3CC3HHHHHHH/rB:;;;s1;s1;s3s5;s7;s2s4s6;s6;s6;s5;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29521.inp" -scrdir="/scratch/" chk=000021479-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 000021479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 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 (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| 0.000092 0.000025 0.043093 0.011086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 444.4837542653 104 244 104 35 35 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 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,2,4,1/CRV:3.3,4.3,6.1,8.1/rA:16OOO1O1NCC3CC3HHHHHHH/rB:;;;s1;s1;s3s5;s7;s2s4s6;s6;s6;s5;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.644681 0.000000 2.830049 5.065452 0.000000 2.753115 2.331879 5.076443 0.000000 1.442092 4.746246 2.330819 4.172155 0.000000 1.481981 2.370559 3.035149 2.486512 2.387236 0.000000 2.464871 5.374475 1.263873 5.112732 1.393438 3.069670 0.000000 3.795278 6.803303 2.464247 6.527199 2.444582 4.486569 1.526211 0.000000 2.409305 1.404471 4.356059 1.243141 3.687601 1.517210 4.488935 5.933085 0.000000 2.125426 2.648327 2.422275 3.191516 2.735169 1.105262 2.890518 4.355103 2.170005 0.000000 2.141828 2.631401 3.487941 3.184344 2.571932 1.106849 3.313190 4.518932 2.159594 1.801215 0.000000 2.043268 5.413912 3.255357 4.599201 1.022819 3.145849 2.136531 2.643990 4.287598 3.680608 3.171412 0.000000 4.376319 7.514781 2.797941 7.070261 3.162299 5.204050 2.148434 1.103796 6.579969 4.985816 5.405908 3.337703 0.000000 4.498827 7.085364 2.762092 7.148268 3.183952 4.894513 2.155486 1.102808 6.399778 4.626682 4.775360 3.481157 1.780573 0.000000 3.973041 7.141073 3.375698 6.705863 2.544607 4.802496 2.215475 1.103848 6.199457 4.908990 4.699064 2.305535 1.795548 1.794696 0.000000 4.373972 0.995374 5.954811 2.421077 5.585659 3.249597 6.274677 7.723030 1.973141 3.561965 3.552065 6.197905 8.401302 8.049584 8.037181 0.000000 C4H7NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,2,4,1/CRV:3.3,4.3,6.1,8.1/rA:16OOO1O1NCC3CC3HHHHHHH/rB:;;;s1;s1;s3s5;s7;s2s4s6;s6;s6;s5;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;; 4.4508626 0.6875305 0.6396536 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= 2346 NPrTT= 12145 LenC2= 2190 LenP2D= 7872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.22D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -511.365591603175 -511.073715550617 0.291876052558 -511.431976192094 -0.358260641477 -511.616192949608 -0.184216757514 -511.622995759871 -0.006802810263 -511.625021599763 -0.002025839892 -511.625070855548 -0.000049255785 -511.625197857140 -0.000127001591 -511.625204276257 -0.000006419117 -511.625209865328 -0.000005589071 -511.625209319510 0.000000545818 -511.625210023764 -0.000000704254 -511.625210021967 0.000000001798 -511.625210032401 -0.000000010435 -511.625210033180 -0.000000000779 -511.625210033192 -0.000000000012 -511.625210033195 -0.000000000003 -511.625210033 17 5.094603715655e+02 -2.090295115185e+03 6.247257793208e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15889502. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15879850. 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= 5460 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= 4.74D-15 1.96D-09 XBig12= 1.00D+02 5.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 6.78D+01 1.92D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 2.98D-01 9.11D-02. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 1.54D-04 1.57D-03. 31 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 1.28D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 1.87D-12 2.15D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 1.96D-09 XBig12= 3.07D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 229 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.567 -0.114 60.680 -2.195 -0.651 46.345 120.320 -6.273 132.037 -5.016 -2.098 83.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT260.399S 2017-04-26T08:36:22.000+02:00 -18.82803 -18.82154 -18.78064 -18.74686 -14.08316 -10.05217 -10.01896 -9.97402 -9.91785 -1.03040 -1.01380 -0.95155 -0.94650 -0.81258 -0.70222 -0.66840 -0.58134 -0.54944 -0.50235 -0.45526 -0.44923 -0.43808 -0.42153 -0.41243 -0.38499 -0.37593 -0.36084 -0.35504 -0.34377 -0.32249 -0.28789 -0.26433 -0.24627 -0.22686 -0.21248 -0.06077 -0.03949 -0.01006 0.03155 0.04551 0.07864 0.10466 0.10862 0.13265 0.14051 0.14764 0.15914 0.16599 0.18489 0.21665 0.23430 0.23990 0.25805 0.26837 0.29393 0.30089 0.33264 0.34873 0.35720 0.37473 0.37961 0.45371 0.47686 0.48505 0.49874 0.51979 0.56439 0.58719 0.60836 0.62206 0.63537 0.71068 0.71274 0.75899 0.76282 0.78167 0.80950 0.81945 0.85356 0.88698 0.89524 0.90279 0.94227 1.00820 1.03601 1.06281 1.07336 1.12754 1.13473 1.22634 1.30948 1.55505 1.62614 1.63731 1.66879 22.33736 22.38791 22.55384 22.58978 31.39427 41.43210 41.46107 41.50398 41.53051 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 N C C C C H H H H H H H -0.190875 -0.420646 -0.261837 -0.201881 -0.313262 -0.314788 0.296758 -0.755662 0.178147 0.297208 0.243363 0.324448 0.260008 0.259268 0.212559 0.387191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O N C C C C -0.190875 -0.033455 -0.261837 -0.201881 0.011186 0.225783 0.296758 -0.023826 0.178147 0.00000 -5.59483761e-01 -3.22869491e-01 1.37808043e+00 9.05669534e+01 -1.14413877e-01 6.06800616e+01 -2.19459208e+00 -6.50687346e-01 4.63446957e+01 -3.3351 -0.0005 -0.0001 0.0005 3.6834 9.5639 30.8168 53.6563 76.7988 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 30.7174 53.6181 76.7806 109.8637 122.2991 192.1172 250.2960 308.1837 421.2510 436.7777 437.0593 499.1136 564.9539 599.5155 622.3302 649.3533 876.7866 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