Gaussian 09 GINC-KIMIK2132 CBGUSER 000075895 EM64L-G09RevD.01 9-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 134.07569999999998 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,10.1/rA:13O1NNN2N2N2C3C3C3C3HHH/rB:;s2;s3;;;s2s5;s4s7;s1s6s8;s5s6;s2;s3;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8623.inp" -scrdir="/scratch/" chk=000075895.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 000075895 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 14 14 12 12 12 12 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 5 5 6 6 7 8 10 9 3 7 11 4 12 8 7 10 9 10 8 9 13 1.2224 1.3974 1.3519 1.0114 1.3867 1.0188 1.2916 1.2832 1.3867 1.3764 1.3059 1.4633 1.4728 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 4 3 7 9 2 2 5 4 4 7 1 1 6 5 5 6 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 4 12 12 8 10 10 5 8 8 7 9 9 6 8 8 6 13 13 107.9702 123.5073 128.2864 109.5429 110.2674 109.2071 106.4172 118.0716 118.2782 136.843 104.2259 118.9307 111.6278 128.2323 120.132 126.3237 117.777 115.8993 128.6779 114.6946 116.6274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 2 12 3 3 10 10 7 7 10 10 9 9 2 2 5 5 4 4 7 7 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 3 3 3 7 7 7 7 4 4 8 8 7 7 10 10 9 9 10 10 8 8 8 8 9 9 9 9 4 12 4 12 5 8 5 8 8 8 7 9 2 8 6 13 1 8 5 13 4 9 4 9 1 6 1 6 -4.7285 -124.941 -179.5566 60.2308 -177.3018 2.9516 -2.7967 177.4567 4.5107 125.3682 -2.6342 178.4072 -179.5664 0.1529 0.4384 -179.6624 179.4095 -0.6602 -0.1477 179.9547 -0.2039 178.8504 179.9942 -0.9516 0.0134 -179.9232 -178.8673 1.1961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 13 13 13 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= 2211 NPrTT= 11847 LenC2= 2135 LenP2D= 8200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.30D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.01027 0.01490 0.01914 0.02174 0.02443 0.02671 0.04201 0.05239 0.05969 0.15536 0.15790 0.16026 0.20781 0.23580 0.24947 0.25375 0.26060 0.29582 0.32559 0.33372 0.35494 0.40718 0.44212 0.44766 0.45659 0.46721 0.49143 0.56308 0.62299 0.65023 0.69759 0.95567 RFO step: Lambda=-4.30590535D-07. 1 2 3 0.00162265 0.00000787 0.00000000 0.00001694 0.00001391 0.00001391 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.38391 2.64967 2.62836 1.92870 2.56203 1.92568 2.57826 2.52449 2.66288 2.70422 2.52767 2.75115 2.81343 2.07108 1.86350 2.14646 2.26347 1.96261 2.15228 2.14249 1.83718 1.92845 2.11356 2.23918 1.82401 2.21998 1.93589 2.28087 2.06638 2.14621 2.16392 1.97306 2.26494 1.98340 2.03485 -0.05610 -2.96106 -3.06106 0.31716 -3.09740 0.03760 -0.10482 3.03018 0.04874 2.95523 -0.02307 3.10775 3.13829 0.00470 0.00027 -3.14082 -3.14146 0.00033 -0.00271 3.13837 -0.00979 3.14109 3.12531 -0.00700 0.01546 -3.12633 -3.13757 0.00383 0.00004 0.00021 0.00004 0.00004 0.00028 0.00009 -0.00002 0.00004 0.00007 0.00001 -0.00004 0.00017 0.00010 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00006 -0.00005 0.00004 -0.00005 0.00001 0.00001 -0.00006 0.00005 -0.00002 -0.00001 -0.00001 -0.00005 -0.00005 -0.00001 0.00007 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00008 -0.00005 0.00002 -0.00037 -0.00008 0.00016 0.00062 0.00043 0.00012 -0.00008 -0.00038 -0.00031 0.00005 -0.00022 0.00041 -0.00013 0.00027 0.00071 0.00054 -0.00010 -0.00050 -0.00012 -0.00035 0.00017 0.00019 -0.00003 -0.00012 0.00014 0.00003 -0.00008 0.00005 0.00024 -0.00031 0.00007 0.00136 -0.00566 -0.00022 -0.00724 -0.00088 -0.00039 0.00092 0.00142 -0.00175 0.00526 0.00147 0.00052 0.00026 -0.00034 -0.00003 -0.00034 -0.00015 0.00019 0.00009 0.00041 -0.00068 0.00014 -0.00020 0.00062 0.00086 0.00052 -0.00015 -0.00049 -0.00001 -0.00005 0.00005 0.00001 0.00013 -0.00001 0.00003 -0.00005 0.00006 -0.00004 -0.00011 0.00019 0.00014 -0.00002 -0.00005 0.00013 0.00019 0.00012 0.00075 0.00079 0.00002 0.00006 0.00011 0.00010 0.00011 -0.00021 -0.00010 -0.00008 0.00020 0.00001 0.00018 -0.00020 0.00005 -0.00014 0.00010 0.00192 -0.00567 0.00005 -0.00754 -0.00138 -0.00170 0.00065 0.00033 -0.00122 0.00632 0.00008 0.00140 -0.00029 0.00009 0.00011 0.00012 -0.00008 -0.00031 0.00001 0.00001 0.00105 -0.00009 0.00074 -0.00040 -0.00117 -0.00093 0.00024 0.00048 -0.00008 -0.00014 -0.00001 0.00003 -0.00024 -0.00009 0.00020 0.00056 0.00049 0.00008 -0.00018 -0.00019 -0.00016 0.00003 -0.00024 0.00061 0.00012 0.00036 0.00144 0.00130 -0.00007 -0.00044 -0.00001 -0.00024 0.00026 -0.00002 -0.00013 -0.00020 0.00033 0.00005 0.00010 -0.00015 0.00029 -0.00045 0.00016 0.00328 -0.01133 -0.00018 -0.01479 -0.00226 -0.00209 0.00156 0.00173 -0.00297 0.01157 0.00156 0.00193 -0.00003 -0.00024 0.00008 -0.00022 -0.00022 -0.00012 0.00010 0.00041 0.00037 0.00005 0.00053 0.00022 -0.00030 -0.00040 0.00009 -0.00002 2.38383 2.64953 2.62834 1.92873 2.56179 1.92559 2.57846 2.52505 2.66338 2.70430 2.52749 2.75096 2.81327 2.07110 1.86326 2.14707 2.26358 1.96297 2.15372 2.14379 1.83710 1.92800 2.11356 2.23893 1.82427 2.21996 1.93577 2.28067 2.06671 2.14626 2.16402 1.97291 2.26523 1.98294 2.03502 -0.05282 -2.97239 -3.06124 0.30237 -3.09966 0.03552 -0.10326 3.03191 0.04577 2.96680 -0.02151 3.10968 3.13825 0.00446 0.00036 -3.14104 3.14150 0.00021 -0.00261 3.13878 -0.00942 3.14114 3.12585 -0.00678 0.01516 -3.12673 -3.13748 0.00381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000060 0.009791 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.110704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 5 5 6 6 7 8 10 9 3 7 11 4 12 8 7 10 9 10 8 9 13 1.2615 1.4021 1.3909 1.0206 1.3558 1.019 1.3644 1.3359 1.4091 1.431 1.3376 1.4558 1.4888 1.096 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 3 3 7 2 2 4 3 7 9 2 2 5 4 4 7 1 1 6 5 5 6 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 7 11 11 4 12 12 8 10 10 5 8 8 7 9 9 6 8 8 6 13 13 106.7705 122.9828 129.6871 112.4492 123.3165 122.7555 105.2624 110.4919 121.0982 128.2953 104.5083 127.1953 110.9185 130.6842 118.3946 122.969 123.9832 113.0478 129.7713 113.6403 116.5884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 7 7 11 11 3 3 11 11 2 12 3 3 10 10 7 7 10 10 9 9 2 2 5 5 4 4 7 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 3 3 3 7 7 7 7 4 4 8 8 7 7 10 10 9 9 10 10 8 8 8 8 9 9 9 4 12 4 12 5 8 5 8 8 8 7 9 2 8 6 13 1 8 5 13 4 9 4 9 1 6 1 -3.2142 -169.6562 -175.386 18.1719 -177.4679 2.1545 -6.006 173.6164 2.7927 169.3224 -1.3217 178.0612 179.8105 0.2694 0.0157 -179.9555 180.0077 0.0189 -0.1551 179.8153 -0.5607 179.9712 179.0673 -0.4008 0.8859 -179.1255 -179.7693 -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|-DE/DX = 0.0|-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 0 134.07569999999998 AuxInfo=1/0/N:10,8,7,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,10.1/rA:13O1NNN2N2N2C3C3C3C3HHH/rB:;s2;s3;;;s2s5;s4s7;s1s6s8;s5s6;s2;s3;s10;/rC:;;;;;;;;;;;;; 0.000000 4.530842 0.000000 4.169827 1.397383 0.000000 2.842610 2.274233 1.386732 0.000000 4.046089 2.450522 3.501611 3.457450 0.000000 2.319966 4.123093 4.508840 3.651162 2.427223 0.000000 3.636044 1.351856 2.223922 2.280945 1.283217 2.808881 0.000000 2.311204 2.222855 2.145609 1.291585 2.367421 2.415534 1.463319 0.000000 1.222421 3.619825 3.594230 2.488353 2.827520 1.376439 2.544477 1.472835 0.000000 3.457129 3.626597 4.399632 3.926194 1.386660 1.305871 2.290009 2.644247 2.302820 0.000000 5.529629 1.011385 2.129783 3.236898 2.916077 4.935337 2.131827 3.218513 4.575798 4.243156 0.000000 4.727142 1.994258 1.018839 1.972478 4.186146 5.204153 2.944896 2.862852 4.252920 5.106511 2.480745 0.000000 4.361997 4.530167 5.431901 5.025749 2.101580 2.052375 3.250105 3.746457 3.293091 1.102769 5.005568 6.125044 0.000000 2.4769876 1.5336396 0.9492401 -14.00300 -10.02890 -10.01243 -9.98918 -9.97958 -1.09305 -0.98489 -0.93915 -0.91018 -0.85216 -0.80740 -0.67602 -0.65553 -0.63534 -0.57455 -0.54110 -0.52073 -0.49572 -0.46341 -0.42611 -0.40392 -0.37597 -0.36485 -0.32470 -0.31679 -0.30388 -0.25399 -0.23241 -0.22269 -0.20601 -0.14530 -0.06112 -0.03464 0.00164 0.01294 0.05491 0.07813 0.08598 0.11880 0.15445 0.17460 0.19666 0.20386 0.21892 0.22273 0.24938 0.25857 0.27996 0.29728 0.29974 0.31113 0.33210 0.35432 0.36809 0.37581 0.38528 0.40941 0.43810 0.44765 0.46629 0.48232 0.50024 0.53125 0.54823 0.55716 0.56180 0.59987 0.61835 0.62116 0.63837 0.67695 0.68506 0.71060 0.72006 0.77974 0.80020 0.80848 0.83682 0.85068 0.87717 0.91497 0.95520 0.98869 1.04773 1.15272 1.21652 1.33564 1.36148 1.39343 1.40310 1.67923 22.30321 22.44542 22.52114 22.60048 31.30973 31.39964 31.45317 31.50179 31.51147 41.54672 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 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 -18.75104 -14.15159 -14.13402 -14.09861 -14.01563 -14.00300 -10.02890 -10.01243 -9.98918 -9.97958 -1.09305 -0.98489 -0.93915 -0.91018 -0.85216 -0.80740 -0.67602 -0.65553 -0.63534 -0.57455 -0.54110 -0.52073 -0.49572 -0.46341 -0.42611 -0.40392 -0.37597 -0.36485 -0.32470 -0.31679 -0.30388 -0.25399 -0.23241 -0.22269 -0.20601 -0.14530 -0.06112 -0.03464 0.00164 0.01294 0.05491 0.07813 0.08598 0.11880 0.15445 0.17460 0.19666 0.20386 0.21892 0.22273 0.24938 0.25857 0.27996 0.29728 0.29974 0.31113 0.33210 0.35432 0.36809 0.37581 0.38528 0.40941 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0.24801 0.74562 -0.69994 0.44423 -0.27431 -1.08758 0.10665 0.48155 1.11365 0.31577 -0.24640 0.09084 0.24104 0.26576 -0.10505 0.32349 -0.52847 1.86626 -0.25872 0.01589 0.15730 0.09826 -0.16033 -0.15928 0.11856 0.23808 -0.10932 0.06197 0.01615 -0.03311 -0.03073 -0.02111 0.02425 0.01326 -0.06838 0.03432 0.02553 0.01090 -0.01522 0.00099 -0.00001 -0.00009 -0.00008 -0.00001 -0.00020 -0.00028 -0.00034 -0.00029 -0.00034 -0.00031 0.00242 0.00918 0.02388 -0.01270 0.02058 0.00965 0.07020 -0.00963 -0.06447 0.06443 -0.04304 0.00420 0.03796 0.02811 0.23995 -0.02327 -0.00381 -0.07997 0.00670 -0.02884 0.03040 -0.12093 0.00048 0.03619 0.05493 -0.00099 0.00084 -0.00024 -0.01296 0.00038 -0.04756 0.00772 0.00608 -0.10237 0.06316 -0.04779 0.00428 0.06335 -0.00544 -0.00559 0.05865 -0.04384 0.13087 0.01225 -0.01117 -0.00647 -0.09692 0.04453 0.03129 -0.06431 0.04544 0.09659 0.10856 -0.05766 -0.01840 -0.08589 -0.04995 0.01675 0.06156 0.05915 -0.07343 0.03067 0.01104 -0.04019 0.11503 -0.00843 0.00152 -0.03891 -0.05388 -0.02057 0.00394 0.23418 0.11940 -0.02049 -0.05940 0.08908 0.04630 -0.09376 0.12474 -1.36762 0.38721 0.25211 0.38988 -0.14227 -0.01538 -0.01367 0.03052 0.01875 0.00004 0.00133 0.00746 0.00131 -0.00500 0.01353 0.00674 0.00186 -0.00004 0.00083 0.00067 0.00059 0.00102 0.00128 0.00321 0.00292 0.00084 0.00263 -0.02022 -0.00582 0.00961 0.00537 0.00418 0.01775 -0.00115 0.00161 0.01512 0.00256 -0.00614 0.00184 0.00231 0.00231 0.11752 -0.01331 -0.00667 -0.10960 0.02171 -0.05340 0.04768 -0.16570 -0.00442 0.05399 0.09728 0.00561 -0.00120 -0.00195 0.01108 -0.10622 -0.10721 0.12937 0.02735 -0.44613 0.62029 -0.61460 0.38389 1.13817 0.50539 0.62150 0.60890 0.26248 2.17958 0.10242 -0.00220 -0.08122 -0.58135 0.92122 0.61420 -0.75056 0.45640 0.47565 0.64292 -0.13026 -0.21124 -0.77569 -0.66499 -0.07479 0.51703 -0.23665 -0.98359 0.53594 0.66207 -0.31807 0.89280 -0.07041 -0.00964 -0.40997 -1.56374 0.29496 0.02000 -1.35199 0.91679 0.16296 -1.00885 -0.32770 0.00868 0.69060 -0.44032 3.43117 -1.41860 -0.95775 -1.30893 0.36345 -0.33699 0.11219 -0.22406 -0.00207 0.00191 0.01299 -0.06929 -0.01178 -0.00911 -0.07658 -0.04159 -0.01044 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13249 0.85916 0.97900 0.84429 1.33688 1.09307 0.95694 0.41925 0.21289 0.33081 1.15911 0.83112 0.83617 0.69548 1.00622 0.92186 1.19229 0.17702 0.09299 0.43502 1.15958 0.83060 0.87809 0.74968 1.02051 0.82174 1.14041 0.16177 0.07694 0.36839 1.16003 0.82989 0.92217 0.77122 0.85256 1.13722 0.85202 -0.03970 0.21957 0.23613 1.15948 0.83062 0.86820 0.67508 0.92467 1.16592 0.92204 -0.11873 0.26749 0.29889 1.15970 0.83033 0.89222 0.69990 1.15855 0.93779 0.86767 0.28627 -0.17049 0.29392 1.17423 0.81411 0.77871 0.18037 0.86272 0.95113 0.81481 -0.05668 0.18511 0.18037 1.17427 0.81389 0.77847 0.40573 0.94751 0.88379 0.80885 0.00937 0.13266 0.21726 1.17438 0.81404 0.79562 0.19543 0.89221 0.89790 0.77483 0.21891 0.01600 0.16683 1.17450 0.81422 0.78890 0.47453 0.88513 0.94936 0.72003 0.19004 0.15146 0.19362 0.47982 0.15592 0.49189 0.16592 0.51119 0.24032 7.7372 3.5626 1.2737 8.6127 -48.8317 -66.9182 -54.6253 -2.5382 4.4975 -1.2561 7.9600 -10.1265 2.1665 -2.5382 4.4975 -1.2561 71.7549 9.7862 -0.2041 8.3029 24.4982 13.7186 0.1138 -4.3518 0.0329 -4.0867 -770.6734 -620.4915 -52.9241 5.4501 40.1367 -14.6174 0.3250 -0.2245 -0.0209 -201.3104 -146.0665 -100.2629 -12.0489 2.4135 1.4225 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:10,8,7,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,10.1/rA:13O1NNN2N2N2C3C3C3C3HHH/rB:;s2;s3;;;s2s5;s4s7;s1s6s8;s5s6;s2;s3;s10;/rC:;;;;;;;;;;;;; 0.000000 4.681812 0.000000 4.348283 1.402146 0.000000 3.083397 2.292587 1.355768 0.000000 4.242981 2.453992 3.549049 3.610302 0.000000 2.367269 4.108262 4.523041 3.763408 2.487242 0.000000 3.707305 1.390866 2.241860 2.323648 1.335902 2.741599 0.000000 2.430539 2.251344 2.161814 1.364358 2.501120 2.435670 1.455847 0.000000 1.261512 3.656082 3.630791 2.593514 2.981571 1.431009 2.529321 1.488802 0.000000 3.569784 3.613567 4.422774 4.055400 1.409138 1.337588 2.255729 2.714056 2.411269 0.000000 5.683906 1.020622 2.136770 3.251091 2.884102 4.917777 2.188427 3.255596 4.619434 4.216048 0.000000 5.171929 2.138699 1.019028 2.090821 4.484430 5.524431 3.211601 3.133663 4.571649 5.422455 2.531881 0.000000 4.438625 4.520976 5.452782 5.148636 2.103657 2.074256 3.232925 3.810012 3.384459 1.095966 4.981808 6.439501 0.000000 2.3319162 1.4777100 0.9046530 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= 105 105 106 106 106 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2211 NPrTT= 11847 LenC2= 2127 LenP2D= 8127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 106 106 106 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -502.248288828106 -501.994797428087 0.253491400020 -502.368434619168 -0.373637191082 -500.409372729249 1.959061889919 -502.330862006815 -1.921489277566 -502.425948242052 -0.095086235237 -502.469382015050 -0.043433772997 -502.473238689125 -0.003856674076 -502.473955472504 -0.000716783379 -502.474034724254 -0.000079251749 -502.474068282895 -0.000033558641 -502.474072224192 -0.000003941298 -502.474073023358 -0.000000799166 -502.474034804807 0.000038218551 -502.474034655071 0.000000149736 -502.474034851499 -0.000000196428 -502.474034861678 -0.000000010178 -502.474034875859 -0.000000014181 -502.474034876647 -0.000000000789 -502.474034876708 -0.000000000060 -502.474034876710 -0.000000000002 -502.474034876712 -0.000000000002 -502.474034877 22 5.013828168510e+02 -2.181498146363e+03 6.739332893635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17070126. IVT= 53768 IEndB= 53768 NGot= 4160749568 MDV= 4144612845 LenX= 4144612845 LenY= 4144601168 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04404928e+00 1.40163656e+00 5.01118324e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 7 7 7 6 6 6 6 1 1 1 -0.031396340 -0.057972506 0.000729280 0.001099015 0.029370778 0.002281077 0.018793246 -0.014851726 0.006720449 0.030720309 -0.039805189 0.002016965 -0.007808037 0.068535553 -0.000217066 -0.028742985 -0.003435469 0.000777621 -0.022426047 -0.040463412 -0.000659745 -0.018357831 0.027968507 -0.005220084 0.028328478 0.011606526 -0.001956397 -0.001830381 0.028701852 -0.000986089 0.007891807 0.002422451 -0.002702364 0.018930071 -0.010522342 -0.000699219 0.004798696 -0.001555023 -0.000084430 0.068535553 0.022412668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.502311265032 -502.502329874450 -0.000018609418 -502.502326687003 0.000003187447 -502.502330409264 -0.000003722261 -502.502330446607 -0.000000037343 -502.502330525230 -0.000000078623 -502.502330528104 -0.000000002874 -502.502330528215 -0.000000000111 -502.502330528242 -0.000000000027 -502.502330528240 0.000000000001 -502.502330528240 0.000000000000 -502.502330528 11 5.004861981842e+02 -2.159847358751e+03 6.638177613694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17069109. IVT= 53768 IEndB= 53768 NGot= 4160749568 MDV= 4144612845 LenX= 4144612845 LenY= 4144601168 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= 5671 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 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 -18.742858 -14.172594 -14.146159 -14.113419 -14.018514 -13.997218 -10.028785 -10.010121 -9.984456 -9.978838 -1.087774 -0.949476 -0.922876 -0.897359 -0.826491 -0.798761 -0.675552 -0.649628 -0.634936 -0.576195 -0.528646 -0.504990 -0.488679 -0.477683 -0.407946 -0.390987 -0.363774 -0.354770 -0.324034 -0.310271 -0.293575 -0.259889 -0.219133 -0.215398 -0.198986 -0.138879 -0.059747 -0.042988 -0.021668 -0.003938 0.054335 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13257 0.85910 0.98101 0.86194 1.29662 1.08499 0.97529 0.41238 0.24618 0.34984 1.15918 0.83108 0.83744 0.71807 1.00163 0.89485 1.18824 0.15102 0.09120 0.43301 1.15928 0.83111 0.85155 0.67578 1.00583 0.85253 1.18993 0.15813 0.12753 0.40898 1.16012 0.82986 0.92459 0.81319 0.84335 1.10951 0.85019 -0.04403 0.21144 0.24264 1.15977 0.83032 0.88681 0.74464 0.91624 1.08922 0.92124 -0.05459 0.24841 0.30744 1.15983 0.83027 0.89395 0.73743 1.13800 0.91122 0.86127 0.31030 -0.13879 0.30847 1.17435 0.81409 0.78077 0.22400 0.82155 0.94464 0.81432 -0.06235 0.14701 0.19599 1.17432 0.81399 0.77071 0.42400 0.91492 0.85660 0.83440 -0.02663 0.09443 0.23909 1.17450 0.81411 0.79054 0.24692 0.86775 0.87557 0.75938 0.20742 0.02040 0.17739 1.17455 0.81422 0.79022 0.47745 0.87753 0.93391 0.72069 0.17377 0.15495 0.20922 0.47578 0.16619 0.47917 0.14715 0.51350 0.23892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N N C C C C H H H -0.199921 -0.305712 -0.260642 0.059125 -0.049499 -0.011940 0.145623 -0.095831 0.066010 -0.326506 0.358034 0.373681 0.247578 0.00000 3.90263203e+00 1.25052942e+00 2.07159377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9195 3.1785 0.5265 10.4296 -43.6219 -67.2972 -56.4004 -5.0128 1.6742 -0.3994 12.1513 -11.5240 -0.6273 -5.0128 1.6742 -0.3994 110.1279 10.3190 -7.4815 13.3978 19.5703 5.0591 0.0166 -3.7687 -3.0356 -0.8980 -694.3995 -659.8993 -56.8963 -31.3601 2.1385 -25.1682 5.2203 -20.5946 5.1003 -208.5797 -157.7309 -107.8462 -4.6752 -3.8080 2.1348 0 -502.5023305 3.173E-9 9.369E-5 9.034176,-8.5678287,-0.4663474,-3.7268607,1.2447505,-0.2969362 C01 [X(C4H3N5O1)] 3.902632 1.2505294 0.2071594 @ -0.000038032 -0.000023429 -0.000010286 -0.000052540 0.000210255 0.000108247 0.000207114 0.000009510 0.000161126 -0.000266794 -0.000167649 -0.000018450 0.000027987 0.000081275 0.000047850 0.000043278 0.000059753 0.000009849 0.000067932 0.000106295 -0.000055189 0.000041677 -0.000072712 -0.000085105 -0.000064218 -0.000084979 0.000037106 -0.000113249 -0.000096836 -0.000065146 0.000021623 0.000022042 -0.000077112 0.000093416 -0.000053021 -0.000073638 0.000031805 0.000009497 0.000020748 134.07569999999998 AuxInfo=1/0/N:10,8,7,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,10.1/rA:13O1NNN2N2N2C3C3C3C3HHH/rB:;s2;s3;;;s2s5;s4s7;s1s6s8;s5s6;s2;s3;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000075895 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H3N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07569999999998 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,10.1/rA:13O1NNN2N2N2C3C3C3C3HHH/rB:;s2;s3;;;s2s5;s4s7;s1s6s8;s5s6;s2;s3;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30879.inp" -scrdir="/scratch/" chk=000075895-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 000075895 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 14 14 14 12 12 12 12 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 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 (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| 0.000266 0.000090 0.019483 0.004064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 493.0410658444 106 252 106 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:10,8,7,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,10.1/rA:13O1NNN2N2N2C3C3C3C3HHH/rB:;s2;s3;;;s2s5;s4s7;s1s6s8;s5s6;s2;s3;s10;/rC:;;;;;;;;;;;;; 0.000000 4.681812 0.000000 4.348284 1.402145 0.000000 3.083398 2.292586 1.355768 0.000000 4.242982 2.453992 3.549049 3.610302 0.000000 2.367270 4.108261 4.523041 3.763409 2.487242 0.000000 3.707306 1.390865 2.241860 2.323648 1.335902 2.741599 0.000000 2.430539 2.251343 2.161815 1.364359 2.501120 2.435670 1.455848 0.000000 1.261513 3.656081 3.630792 2.593515 2.981571 1.431009 2.529322 1.488802 0.000000 3.569785 3.613567 4.422774 4.055400 1.409138 1.337587 2.255730 2.714056 2.411268 0.000000 5.683907 1.020623 2.136770 3.251091 2.884103 4.917777 2.188427 3.255596 4.619434 4.216049 0.000000 5.171929 2.138699 1.019027 2.090820 4.484430 5.524431 3.211601 3.133663 4.571649 5.422455 2.531882 0.000000 4.438625 4.520975 5.452782 5.148636 2.103656 2.074256 3.232925 3.810012 3.384459 1.095966 4.981808 6.439501 0.000000 C4H3N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07569999999998 AuxInfo=1/0/N:10,8,7,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,10.1/rA:13O1NNN2N2N2C3C3C3C3HHH/rB:;s2;s3;;;s2s5;s4s7;s1s6s8;s5s6;s2;s3;s10;/rC:;;;;;;;;;;;;; 2.3319162 1.4777099 0.9046529 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= 2211 NPrTT= 11847 LenC2= 2127 LenP2D= 8127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 106 106 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -502.239566077375 -501.816541327079 0.423024750296 -502.369300180182 -0.552758853103 -500.513719194998 1.855580985184 -502.375648343238 -1.861929148240 -502.481355385676 -0.105707042439 -502.496105250918 -0.014749865242 -502.501443874901 -0.005338623983 -502.502161870635 -0.000717995734 -502.502269800868 -0.000107930232 -502.502305101073 -0.000035300206 -502.502313564315 -0.000008463242 -502.502316674030 -0.000003109714 -502.502327594774 -0.000010920745 -502.502326990315 0.000000604460 -502.502327680448 -0.000000690133 -502.502327677057 0.000000003391 -502.502327688159 -0.000000011102 -502.502327688978 -0.000000000819 -502.502327689049 -0.000000000071 -502.502327689060 -0.000000000012 -502.502327689057 0.000000000003 -502.502327689 22 5.004862368587e+02 -2.159847457052e+03 6.638178266598e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17069069. IVT= 53728 IEndB= 53728 NGot= 939524096 MDV= 923387413 LenX= 923387413 LenY= 923375736 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= 5671 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17058761. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.92D-15 2.38D-09 XBig12= 6.34D+02 2.16D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.92D-15 2.38D-09 XBig12= 2.05D+02 2.67D+00. 39 vectors produced by pass 2 Test12= 5.92D-15 2.38D-09 XBig12= 1.58D+00 1.69D-01. 39 vectors produced by pass 3 Test12= 5.92D-15 2.38D-09 XBig12= 2.29D-03 7.41D-03. 36 vectors produced by pass 4 Test12= 5.92D-15 2.38D-09 XBig12= 6.07D-07 8.97D-05. 11 vectors produced by pass 5 Test12= 5.92D-15 2.38D-09 XBig12= 9.45D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 5.92D-15 2.38D-09 XBig12= 2.19D-14 5.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.71D-15 Solved reduced A of dimension 205 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.892 1.213 91.969 -0.057 -0.127 32.259 322.372 35.897 236.610 -1.854 -0.051 48.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT278.300S Fri Jun 9 12:42:26 2017 -18.74286 -14.17259 -14.14616 -14.11342 -14.01851 -13.99722 -10.02878 -10.01012 -9.98445 -9.97884 -1.08777 -0.94947 -0.92288 -0.89736 -0.82649 -0.79876 -0.67555 -0.64963 -0.63493 -0.57619 -0.52865 -0.50499 -0.48868 -0.47768 -0.40795 -0.39099 -0.36377 -0.35477 -0.32403 -0.31027 -0.29357 -0.25989 -0.21913 -0.21540 -0.19898 -0.13888 -0.05975 -0.04299 -0.02167 -0.00394 0.05434 0.07419 0.08771 0.12059 0.14707 0.15900 0.17787 0.19709 0.21793 0.23381 0.25069 0.25853 0.26902 0.28578 0.30317 0.30464 0.32340 0.33370 0.36156 0.38053 0.39037 0.40845 0.41618 0.42288 0.45095 0.47442 0.49033 0.50766 0.53252 0.53556 0.55729 0.57514 0.57762 0.62408 0.64265 0.68104 0.69786 0.71140 0.73124 0.78151 0.79708 0.80153 0.82558 0.87088 0.91124 0.95985 0.99608 1.01469 1.04211 1.11932 1.17785 1.31847 1.35073 1.37220 1.42248 1.70046 22.29700 22.44715 22.51250 22.59715 31.26247 31.38793 31.43633 31.49834 31.51470 41.55634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N N C C C C H H H -0.199917 -0.305728 -0.260618 0.059118 -0.049512 -0.011967 0.145629 -0.095863 0.066027 -0.326462 0.358032 0.373681 0.247580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N N N C C C C -0.199917 0.052304 0.113063 0.059118 -0.049512 -0.011967 0.145629 -0.095863 0.066027 -0.078882 0.00000 3.93448119e+00 1.16421708e+00 4.18062057e-02 1.15891683e+02 1.21278846e+00 9.19692371e+01 -5.69124811e-02 -1.27103015e-01 3.22586289e+01 -8.0050 -4.5647 -0.0009 -0.0008 -0.0006 4.6792 101.5345 162.3073 222.7160 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 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 101.5339 162.3068 222.7160 291.9583 304.6443 466.6232 479.4633 488.2623 511.0093 590.8319 597.1548 678.1074 687.8147 799.8191 833.2846 902.8626 945.1752 970.2546 1038.7515 1080.9152 1125.6341 1236.4329 1311.2716 1317.3445 1369.4291 1372.6609 1404.4408 1452.9392 1564.0269 1602.3714 3148.7864 3582.2354 3611.5910 10.6040 2.3610 4.3671 2.6393 9.6636 2.3032 11.6760 1.4078 6.5580 4.0711 8.9980 10.5751 9.1378 11.7970 8.8950 9.1667 1.5095 9.0252 2.5018 5.2548 5.1728 8.0625 8.5011 1.7950 1.3479 3.3087 2.5637 3.4212 9.1837 9.7043 1.0919 1.0838 1.0845 0.0644 0.0366 0.1276 0.1325 0.5284 0.2955 1.5815 0.1977 1.0090 0.8373 1.8905 2.8650 2.5470 4.4464 3.6390 4.4026 0.7945 5.0059 1.5905 3.6173 3.8616 7.2620 8.6121 1.8353 1.4893 3.6731 2.9794 4.2553 13.2360 14.6805 6.3786 8.1944 8.3345 1.4128 49.5213 23.9552 21.9129 1.9790 43.7945 0.7298 197.0192 7.0002 52.6082 3.0758 5.5032 6.5072 3.8140 5.9478 8.7828 10.0384 34.9227 55.2009 55.4820 91.3259 15.7354 23.0896 35.3182 49.1669 2.9292 228.4679 72.3941 213.4891 363.2910 22.3023 119.2359 277.8035 8 7 7 7 7 7 6 6 6 6 1 1 1 0.00 0.00 0.45 0.00 0.00 0.29 0.01 0.01 -0.19 0.00 0.00 -0.35 0.00 0.00 0.24 0.00 0.00 -0.36 0.00 0.00 0.19 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.21 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