Gaussian 09 GINC-KIMIK2073 CBGUSER 000207592 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.09259999999995 0 1 AuxInfo=1/0/N:10,11,12,8,9,13,14,5,6,7,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:21O1O1OON2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4;;s5;s8;s9s10;s5s8;s1s6s8;s2s7s9;s10;s11;s12;s6;s7;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19350.inp" -scrdir="/scratch/" chk=000207592.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 6 20 7 21 9 12 13 18 14 19 10 12 13 11 14 11 15 16 17 1.2115 1.2143 1.4081 1.0203 1.4065 1.0202 1.3628 1.3521 1.4375 1.0241 1.4236 1.0281 1.4002 1.4123 1.4922 1.4023 1.5132 1.3993 1.0949 1.0941 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 7 9 3 3 13 4 4 14 10 10 12 5 5 11 8 8 11 9 9 10 5 5 8 1 1 6 2 2 7 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 12 13 18 18 14 19 19 12 13 13 11 14 14 11 15 15 10 16 16 8 17 17 6 8 8 7 9 9 105.1823 105.306 118.1119 112.9692 103.9404 119.1727 113.6207 104.7739 119.4916 119.1146 118.9711 121.8823 123.2281 117.0218 119.7231 119.1141 120.292 120.5913 118.2899 120.2452 121.4576 122.1212 116.3145 121.5616 120.2852 125.0264 114.2828 121.1364 122.8224 115.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 20 20 21 21 12 12 9 9 3 3 18 18 4 4 19 19 12 12 13 13 10 10 13 13 10 10 12 12 5 5 14 14 5 5 11 11 8 8 15 15 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 6 6 7 7 9 9 12 12 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 13 18 14 19 11 14 8 17 1 8 1 8 2 9 2 9 11 15 11 15 5 17 5 17 1 6 1 6 10 16 10 16 2 7 2 7 9 16 9 16 -61.2244 168.1817 -59.8528 168.0018 0.6754 178.7756 0.4983 -178.9136 21.6579 -165.2911 144.0888 -42.8602 26.0554 -163.4623 150.6031 -38.9146 1.3957 -178.0169 179.3743 -0.0382 -1.5377 177.8437 -179.455 -0.0737 -44.2648 143.065 133.6555 -39.0147 -0.7707 178.2596 -178.8219 0.2084 -154.8298 34.866 23.3403 -146.9639 -0.303 -179.3209 179.1077 0.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4283 LenP2D= 14778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.34D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.00805 0.00921 0.01191 0.01248 0.01295 0.01464 0.01591 0.01665 0.02005 0.02046 0.02075 0.02081 0.02087 0.02196 0.03172 0.04845 0.05161 0.14647 0.15716 0.15818 0.15969 0.16017 0.16143 0.18501 0.21134 0.22025 0.22322 0.22974 0.23408 0.24280 0.24556 0.24941 0.25025 0.25652 0.26872 0.31420 0.33054 0.33641 0.34257 0.34346 0.38095 0.40873 0.41062 0.42924 0.43259 0.43450 0.43692 0.43898 0.44337 0.44488 0.45624 0.50022 0.51318 0.53255 0.84419 0.96911 RFO step: Lambda=-5.24420498D-07. 1 2 3 0.00158016 0.00000416 0.00000000 0.00000319 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.42725 2.42683 2.70825 1.91832 2.69445 1.91420 2.59356 2.56334 2.60053 1.92408 2.58208 1.92851 2.68108 2.68775 2.81530 2.67211 2.82349 2.65957 2.06775 2.06575 2.07269 1.75870 1.76844 2.05574 2.04386 1.95249 2.26507 2.06280 2.01381 2.20654 2.06360 2.06227 2.15675 2.15073 2.03743 2.09498 2.08134 2.07285 2.12899 2.06610 2.07500 2.14208 2.14822 2.01452 2.11996 2.05748 2.16387 2.06184 2.09467 2.18238 2.00614 -0.03982 -2.98079 0.00042 -3.13297 0.01661 -3.13470 0.01198 -3.09679 0.02663 -3.11613 2.92518 -0.21757 0.00288 -3.13830 3.13527 -0.00591 0.03072 -3.10643 3.13745 0.00030 -0.03560 3.07124 -3.14030 -0.03346 -0.32918 2.81366 2.77555 -0.36480 -0.02014 3.12154 3.13148 -0.01003 3.13508 -0.00695 -0.01591 3.12525 -0.00468 3.13682 3.13232 -0.00936 0.00013 -0.00005 -0.00007 0.00006 -0.00007 0.00001 0.00002 -0.00001 -0.00013 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00004 -0.00003 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00001 -0.00008 0.00004 0.00005 -0.00006 0.00002 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00018 0.00007 0.00011 -0.00003 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00011 0.00007 -0.00001 -0.00007 -0.00007 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00004 -0.00004 0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00001 -0.00003 -0.00001 -0.00022 -0.00005 0.00000 0.00006 0.00000 0.00000 -0.00007 -0.00008 0.00003 0.00002 0.00008 0.00005 -0.00008 0.00005 0.00000 -0.00001 -0.00003 -0.00007 -0.00020 -0.00001 -0.00016 0.00023 0.00003 -0.00019 -0.00002 0.00022 0.00001 -0.00008 0.00008 0.00003 0.00004 -0.00006 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00032 0.00018 0.00013 -0.00023 0.00019 0.00004 0.00147 0.00103 0.00124 -0.00079 -0.00042 0.00002 0.00015 0.00001 -0.00092 -0.00298 -0.00035 -0.00242 -0.00219 -0.00251 0.00010 -0.00022 -0.00004 -0.00020 0.00023 0.00007 0.00008 0.00022 -0.00021 -0.00006 -0.00086 0.00134 -0.00058 0.00163 0.00046 0.00016 0.00000 -0.00029 -0.00096 -0.00063 -0.00054 -0.00020 -0.00020 0.00010 -0.00005 0.00026 0.00039 0.00000 -0.00039 0.00036 0.00004 0.00022 0.00008 -0.00016 -0.00037 -0.00008 0.00005 0.00003 -0.00010 0.00003 -0.00030 -0.00014 -0.00007 0.00000 -0.00001 0.00001 0.00007 -0.00020 -0.00015 0.00005 -0.00002 0.00038 0.00095 -0.00020 0.00006 0.00013 -0.00013 0.00019 -0.00007 -0.00013 -0.00010 0.00023 0.00005 0.00009 -0.00015 0.00007 0.00015 -0.00023 0.00008 -0.00003 -0.00005 -0.00039 -0.00002 0.00040 -0.00004 -0.00002 0.00006 0.00132 -0.00479 -0.00098 -0.00025 0.00024 0.00013 -0.00022 0.00004 -0.00183 -0.00144 0.00546 0.00584 0.00018 0.00015 -0.00064 -0.00066 0.00003 0.00007 -0.00020 -0.00016 0.00009 -0.00018 0.00033 0.00005 0.00049 0.00007 0.00024 -0.00017 -0.00012 0.00005 -0.00001 0.00017 0.00095 0.00097 0.00084 0.00086 -0.00002 -0.00020 -0.00006 -0.00024 0.00030 -0.00001 -0.00042 0.00035 -0.00018 0.00017 0.00008 -0.00010 -0.00037 -0.00008 -0.00002 -0.00005 -0.00007 0.00005 -0.00021 -0.00009 -0.00015 0.00005 -0.00002 -0.00001 0.00004 -0.00027 -0.00035 0.00004 -0.00018 0.00061 0.00097 -0.00038 0.00004 0.00035 -0.00012 0.00011 0.00001 -0.00010 -0.00006 0.00017 0.00006 0.00004 -0.00009 0.00005 0.00014 -0.00020 0.00008 -0.00008 0.00000 -0.00070 0.00016 0.00054 -0.00027 0.00017 0.00010 0.00280 -0.00376 0.00026 -0.00105 -0.00018 0.00015 -0.00007 0.00005 -0.00275 -0.00443 0.00510 0.00343 -0.00201 -0.00235 -0.00054 -0.00088 -0.00001 -0.00013 0.00003 -0.00009 0.00017 0.00004 0.00012 -0.00001 -0.00037 0.00141 -0.00033 0.00146 0.00033 0.00022 -0.00001 -0.00012 -0.00001 0.00034 0.00030 0.00066 -0.00022 -0.00010 -0.00010 0.00002 2.42755 2.42682 2.70783 1.91868 2.69427 1.91437 2.59363 2.56324 2.60016 1.92399 2.58206 1.92846 2.68101 2.68781 2.81509 2.67201 2.82334 2.65962 2.06774 2.06574 2.07273 1.75842 1.76809 2.05578 2.04368 1.95310 2.26604 2.06242 2.01386 2.20689 2.06348 2.06239 2.15675 2.15063 2.03737 2.09515 2.08139 2.07289 2.12890 2.06616 2.07515 2.14188 2.14831 2.01443 2.11996 2.05678 2.16403 2.06237 2.09440 2.18255 2.00624 -0.03703 -2.98454 0.00068 -3.13402 0.01643 -3.13455 0.01191 -3.09674 0.02388 -3.12056 2.93029 -0.21414 0.00086 -3.14065 3.13472 -0.00679 0.03070 -3.10656 3.13747 0.00021 -0.03543 3.07128 -3.14017 -0.03346 -0.32955 2.81507 2.77522 -0.36334 -0.01981 3.12176 3.13147 -0.01015 3.13506 -0.00661 -0.01560 3.12591 -0.00490 3.13672 3.13222 -0.00935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000044 0.006106 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175862e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 6 20 7 21 9 12 13 18 14 19 10 12 13 11 14 11 15 16 17 1.2844 1.2842 1.4331 1.0151 1.4258 1.013 1.3725 1.3565 1.3761 1.0182 1.3664 1.0205 1.4188 1.4223 1.4898 1.414 1.4941 1.4074 1.0942 1.0931 1.0968 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 7 9 3 3 13 4 4 14 10 10 12 5 5 11 8 8 11 9 9 10 5 5 8 1 1 6 2 2 7 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 20 21 12 13 18 18 14 19 19 12 13 13 11 14 14 11 15 15 10 16 16 8 17 17 6 8 8 7 9 9 100.7658 101.3244 117.7852 117.1047 111.8695 129.779 118.1898 115.383 126.4253 118.2356 118.1595 123.5725 123.2279 116.7362 120.0336 119.2519 118.7654 121.9822 118.3791 118.8888 122.7321 123.0842 115.4234 121.465 117.885 123.9804 118.1345 120.0158 125.041 114.9432 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 20 20 21 21 12 12 9 9 3 3 18 18 4 4 19 19 12 12 13 13 10 10 13 13 10 10 12 12 5 5 14 14 5 5 11 11 8 8 15 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 6 6 7 7 9 9 12 12 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 13 18 14 19 11 14 8 17 1 8 1 8 2 9 2 9 11 15 11 15 5 17 5 17 1 6 1 6 10 16 10 16 2 7 2 7 9 16 9 -2.2816 -170.7864 0.0243 -179.5062 0.9519 -179.6049 0.6867 -177.4329 1.5257 -178.5411 167.6007 -12.466 0.1648 -179.8115 179.6376 -0.3386 1.7599 -177.9855 179.7624 0.017 -2.0395 175.9693 -179.9258 -1.9169 -18.8603 161.2108 159.0274 -20.9014 -1.1538 178.8512 179.4206 -0.5744 179.6267 -0.3985 -0.9114 179.0635 -0.2682 179.7266 179.4687 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:10,11,12,8,9,13,14,5,6,7,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:21O1O1OON2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4;;s5;s8;s9s10;s5s8;s1s6s8;s2s7s9;s10;s11;s12;s6;s7;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.117166 0.000000 2.646386 8.689465 0.000000 8.692115 2.678247 9.702272 0.000000 4.736741 3.541876 5.669324 4.120730 0.000000 2.300139 7.381921 1.408090 8.310422 4.268085 0.000000 7.400363 2.299792 8.329415 1.406494 2.842422 6.946818 0.000000 2.401997 5.028132 3.702016 6.353979 2.419398 2.461090 5.027726 0.000000 5.027575 2.399194 6.344705 3.721561 1.362838 5.007287 2.481612 2.745229 0.000000 2.992805 4.289144 4.732957 6.100323 2.813805 3.661908 4.839075 1.400243 2.405077 0.000000 4.349721 2.908575 5.996729 4.871463 2.432710 4.809675 3.701733 2.413608 1.402261 1.399332 0.000000 3.559562 4.690933 4.351188 5.468818 1.352094 2.952602 4.166859 1.412315 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85922 0.97357 0.84556 1.24185 1.12716 1.03719 0.35132 0.30338 0.33584 1.13244 0.85924 0.97208 0.84022 1.24395 1.13757 1.02866 0.35748 0.28440 0.36389 1.13250 0.85925 0.96479 0.92616 0.87949 1.37549 1.13296 0.21619 0.51434 0.38636 1.13249 0.85927 0.96372 0.92630 0.88309 1.22072 1.28565 0.21052 0.42677 0.47991 1.15973 0.83032 0.88478 0.75365 1.00638 1.07830 0.84877 -0.00018 0.20279 0.26985 1.15952 0.83072 0.86327 0.75865 0.79773 1.07176 1.11482 0.07632 0.26920 0.35462 1.15950 0.83074 0.86224 0.75812 0.80041 1.00359 1.18501 0.06955 0.15871 0.46172 1.17432 0.81397 0.75861 0.41391 0.90640 0.92338 0.79873 -0.09363 -0.18709 0.18999 1.17439 0.81394 0.77019 0.40869 0.90985 0.88463 0.78253 -0.01880 0.05068 0.19515 1.17440 0.81400 0.75880 0.54756 0.93993 0.92958 0.74358 0.02500 0.13700 0.20295 1.17436 0.81403 0.75748 0.52591 0.93270 0.93537 0.75757 0.02816 0.12872 0.21307 1.17439 0.81402 0.76389 0.55247 0.87583 0.94155 0.77511 0.20940 0.19521 0.20776 1.17446 0.81389 0.79316 0.26094 0.92239 0.80787 0.79093 0.12355 0.05878 0.14291 1.17448 0.81391 0.79615 0.23739 0.91531 0.85265 0.74772 0.11874 0.01989 0.16418 0.51022 0.21233 0.50761 0.21202 0.51157 0.20692 0.49473 0.18202 0.48650 0.16852 0.46281 0.15309 0.46390 0.15474 1.4861 1.4760 -1.8627 2.8030 -90.3739 -79.5871 -80.2571 4.3722 6.1439 2.9438 -6.9679 3.8189 3.1490 4.3722 6.1439 2.9438 -1.9358 -27.1322 -7.0591 7.5975 8.7850 -8.1317 2.2934 -6.2793 -9.8860 5.4957 -4060.0549 -523.9677 -137.8942 107.0434 275.8493 -13.3299 12.7683 -46.3212 1.8734 -915.0931 -719.6613 -115.9469 49.5882 -24.9063 19.8870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:10,11,12,8,9,13,14,5,6,7,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:21O1O1OON2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4;;s5;s8;s9s10;s5s8;s1s6s8;s2s7s9;s10;s11;s12;s6;s7;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.231306 0.000000 2.633780 8.868584 0.000000 8.777075 2.686257 9.836748 0.000000 4.875687 3.647164 5.732810 4.112436 0.000000 2.279680 7.499510 1.433144 8.404395 4.303797 0.000000 7.386269 2.296039 8.414539 1.425840 2.687843 6.982793 0.000000 2.451181 5.128044 3.763795 6.388399 2.443196 2.459008 4.980418 0.000000 5.082551 2.466789 6.463185 3.734824 1.372452 5.070787 2.412740 2.772761 0.000000 2.907926 4.347962 4.873265 6.141680 2.836549 3.714519 4.835436 1.418764 2.423208 0.000000 4.306217 2.944333 6.147780 4.911642 2.451516 4.879984 3.712700 2.438244 1.414018 1.407383 0.000000 3.723051 4.793987 4.382230 5.468030 1.356462 2.957530 4.044058 1.422297 2.336513 2.438268 2.779743 0.000000 1.284445 6.592094 2.396831 7.852578 3.817555 1.376139 6.435593 1.489792 4.262401 2.495469 3.788421 2.566302 0.000000 6.555806 1.284225 7.932186 2.395970 2.441539 6.525216 1.366377 4.266486 1.494126 3.797751 2.519271 3.686391 5.756245 0.000000 2.581146 5.060822 4.921223 7.090581 3.930276 4.005225 5.836507 2.168942 3.433479 1.094208 2.193017 3.427467 2.671988 4.706504 0.000000 5.015687 2.621298 7.065151 5.033886 3.419058 5.861493 4.056527 3.449614 2.165163 2.199872 1.093146 3.870952 4.692077 2.710927 2.578042 0.000000 4.074830 5.708680 4.071549 5.992965 2.078565 2.715451 4.608973 2.203296 3.308387 3.446486 3.874801 1.096819 2.835416 4.519859 4.352915 4.964794 0.000000 3.247247 7.487894 2.043935 8.102628 4.096636 1.018178 6.706639 2.790012 5.050737 4.137870 5.114315 2.825057 2.173347 6.422524 4.618144 6.149857 2.315402 0.000000 7.247540 3.251760 7.980428 2.078942 2.379312 6.557808 1.020523 4.816563 2.656592 4.966889 4.064566 3.663379 6.191020 2.136445 6.032555 4.628201 4.009610 6.175773 0.000000 1.982224 8.846525 1.015133 10.061263 5.971577 1.904707 8.637307 3.748365 6.520287 4.638345 5.999332 4.642564 2.261684 8.013047 4.478360 6.823906 4.537003 2.784930 8.304473 0.000000 8.833319 2.058230 10.128285 1.012952 4.455265 8.704359 1.904288 6.525888 3.764064 6.057755 4.722727 5.794521 8.014131 2.280007 6.912001 4.625700 6.463795 8.496489 2.814388 10.262689 0.000000 2.3308686 0.2686907 0.2421472 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= 147 147 147 148 148 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 4851 NPrTT= 25515 LenC2= 4285 LenP2D= 14799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -734.848569060851 -734.578835067694 0.269733993156 -735.040823458695 -0.461988391001 -735.083222628048 -0.042399169353 -735.098571439516 -0.015348811468 -735.101362309968 -0.002790870453 -735.101492199821 -0.000129889853 -735.101519386259 -0.000027186438 -735.101522379371 -0.000002993113 -735.101507930666 0.000014448705 -735.101507365094 0.000000565572 -735.101508063868 -0.000000698774 -735.101508062916 0.000000000952 -735.101508081953 -0.000000019036 -735.101508082773 -0.000000000820 -735.101508082834 -0.000000000061 -735.101508082841 -0.000000000007 -735.101508082855 -0.000000000013 -735.101508083 18 7.325517464006e+02 -3.386544835229e+03 1.086648754558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.84685069e-01 5.80713699e-01 -7.32847333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.041344605 -0.055961486 0.028552039 -0.041591140 -0.061931349 0.007062723 0.043904810 -0.001945550 0.018603132 -0.045945454 -0.011753266 -0.009814142 -0.005990153 0.007866953 -0.000356466 -0.025723326 -0.010628107 -0.005725814 0.029816807 -0.002129525 0.014812002 0.011140360 0.007333334 -0.000167696 -0.011537699 0.008924415 0.000857464 -0.000660555 -0.012969539 -0.002216598 -0.002186166 -0.010933825 -0.000577528 0.001543286 0.007600815 0.000006201 -0.037631408 0.061106928 -0.022597799 0.041538833 0.058892208 -0.018264541 0.000913757 0.000882773 0.000123854 -0.001138629 0.001462154 0.000367216 -0.000324315 -0.003506881 -0.000523519 -0.009674716 0.003739849 0.002100410 0.010749534 -0.002806442 -0.005124592 -0.006171559 0.003446907 -0.017977674 0.007623128 0.013309637 0.010861329 0.061931349 0.022131161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.133769912296 -735.133816352754 -0.000046440458 -735.133812140652 0.000004212103 -735.133817095111 -0.000004954459 -735.133817109226 -0.000000014115 -735.133817142505 -0.000000033279 -735.133817145672 -0.000000003167 -735.133817145908 -0.000000000236 -735.133817145936 -0.000000000028 -735.133817145948 -0.000000000012 -735.133817146 10 7.319915949902e+02 -3.379144503534e+03 1.083076478211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833428 -18.827690 -18.770588 -18.759077 -14.107809 -14.093602 -14.044133 -10.038797 -10.023840 -9.986736 -9.982623 -9.968749 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85919 0.96999 0.88282 1.19777 1.10025 1.07100 0.38844 0.32838 0.39786 1.13254 0.85919 0.97068 0.87360 1.19305 1.10546 1.07129 0.38387 0.32745 0.40622 1.13256 0.85917 0.96979 0.92838 0.84887 1.15587 1.36219 0.23454 0.34767 0.52293 1.13254 0.85917 0.96877 0.92922 0.85302 1.14439 1.37258 0.22663 0.33925 0.53517 1.15973 0.83033 0.88266 0.76243 1.00201 1.09146 0.83781 0.01634 0.19262 0.28621 1.15926 0.83104 0.84006 0.71858 0.82500 1.03513 1.18579 0.10451 0.21113 0.42090 1.15925 0.83103 0.84187 0.71339 0.82654 1.02949 1.19279 0.08921 0.19469 0.43612 1.17434 0.81398 0.75763 0.43022 0.89415 0.92993 0.78992 -0.10029 -0.24311 0.22936 1.17440 0.81394 0.77053 0.40465 0.90709 0.88971 0.77575 -0.01661 0.00901 0.22003 1.17442 0.81400 0.75919 0.57343 0.93874 0.94665 0.71277 0.01772 0.13459 0.20363 1.17438 0.81406 0.75750 0.53744 0.93004 0.95019 0.73689 0.00402 0.13110 0.21487 1.17438 0.81405 0.76124 0.54985 0.87485 0.95451 0.76169 0.21645 0.17860 0.21504 1.17444 0.81401 0.78664 0.23517 0.91242 0.82098 0.78344 0.07533 0.02988 0.16610 1.17443 0.81405 0.78775 0.19930 0.91082 0.83015 0.78248 0.09529 0.00846 0.17318 0.50723 0.20238 0.50593 0.20527 0.51684 0.23151 0.48710 0.16960 0.47563 0.15884 0.45763 0.15774 0.46045 0.15696 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C H H H H H H H -0.328221 -0.323353 -0.361958 -0.360741 -0.061585 -0.331397 -0.314378 0.323858 0.051495 -0.275156 -0.250474 -0.500655 0.201589 0.224082 0.290389 0.288799 0.251648 0.343300 0.365529 0.384629 0.382598 0.00000 5.19623917e-01 8.68098237e-01 -2.77590873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3208 2.2065 -0.7056 2.6666 -99.3032 -77.7406 -82.1715 2.0771 -3.3207 -0.0866 -12.8981 8.6645 4.2336 2.0771 -3.3207 -0.0866 -4.8622 -19.0816 5.9417 10.3320 -14.1493 0.0552 0.3156 -9.0023 -1.8856 1.4297 -4552.2657 -531.6243 -95.5266 -31.5412 -52.1660 -1.6162 -3.5386 -70.0522 -3.1856 -955.0599 -753.4759 -120.9852 -0.9959 -47.8917 0.5690 0 -735.1338171 7.399E-9 5.919E-5 -9.5893889,6.4418316,3.1475573,1.5442909,-2.4688246,-0.0643697 C01 [X(C7H7N3O4)] 0.5196239 0.8680982 -0.2775909 @ 0.000157320 -0.000025306 0.000085614 0.000009415 0.000037104 0.000064805 -0.000089287 0.000033781 0.000065119 0.000038468 0.000003236 -0.000033237 0.000031649 0.000024249 -0.000022133 0.000065249 -0.000124853 -0.000122122 -0.000012848 -0.000005878 0.000016081 0.000004709 -0.000034970 0.000098441 -0.000022350 -0.000056949 -0.000002595 0.000038577 0.000018401 0.000028223 -0.000046740 0.000036433 -0.000044179 -0.000049534 -0.000001102 -0.000006665 -0.000109537 0.000168798 -0.000213697 -0.000046084 -0.000025876 -0.000023045 -0.000000238 0.000008418 0.000007358 0.000014208 -0.000001059 0.000001839 0.000000200 0.000008505 0.000001422 -0.000005750 0.000026777 0.000072917 -0.000026995 -0.000021937 0.000032906 0.000018897 -0.000048065 0.000023984 0.000030669 -0.000019707 -0.000031033 190.09259999999995 AuxInfo=1/0/N:10,11,12,8,9,13,14,5,6,7,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:21O1O1OON2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4;;s5;s8;s9s10;s5s8;s1s6s8;s2s7s9;s10;s11;s12;s6;s7;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000207592 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:10,11,12,8,9,13,14,5,6,7,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:21O1O1OON2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4;;s5;s8;s9s10;s5s8;s1s6s8;s2s7s9;s10;s11;s12;s6;s7;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19946.inp" -scrdir="/scratch/" chk=000207592-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 000207592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 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 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| 0.000224 0.000060 0.030092 0.006572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.9426631140 154 364 154 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:10,11,12,8,9,13,14,5,6,7,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:21O1O1OON2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4;;s5;s8;s9s10;s5s8;s1s6s8;s2s7s9;s10;s11;s12;s6;s7;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.231306 0.000000 2.633780 8.868584 0.000000 8.777074 2.686256 9.836748 0.000000 4.875687 3.647163 5.732811 4.112435 0.000000 2.279680 7.499510 1.433144 8.404395 4.303798 0.000000 7.386268 2.296038 8.414539 1.425840 2.687842 6.982793 0.000000 2.451181 5.128044 3.763795 6.388399 2.443196 2.459008 4.980418 0.000000 5.082551 2.466789 6.463185 3.734824 1.372452 5.070787 2.412739 2.772761 0.000000 2.907926 4.347962 4.873265 6.141679 2.836549 3.714519 4.835436 1.418764 2.423207 0.000000 4.306217 2.944333 6.147780 4.911641 2.451515 4.879984 3.712699 2.438244 1.414017 1.407382 0.000000 3.723051 4.793987 4.382230 5.468030 1.356462 2.957531 4.044058 1.422297 2.336512 2.438268 2.779742 0.000000 1.284445 6.592094 2.396831 7.852578 3.817556 1.376138 6.435593 1.489792 4.262401 2.495469 3.788422 2.566302 0.000000 6.555806 1.284224 7.932187 2.395969 2.441539 6.525217 1.366377 4.266487 1.494127 3.797751 2.519271 3.686391 5.756246 0.000000 2.581145 5.060822 4.921223 7.090580 3.930276 4.005225 5.836506 2.168942 3.433479 1.094208 2.193017 3.427466 2.671989 4.706504 0.000000 5.015688 2.621298 7.065151 5.033885 3.419058 5.861494 4.056527 3.449614 2.165163 2.199872 1.093147 3.870952 4.692078 2.710927 2.578042 0.000000 4.074830 5.708680 4.071550 5.992964 2.078565 2.715451 4.608972 2.203296 3.308387 3.446485 3.874801 1.096819 2.835417 4.519860 4.352914 4.964794 0.000000 3.247247 7.487894 2.043935 8.102627 4.096636 1.018178 6.706639 2.790012 5.050737 4.137870 5.114315 2.825057 2.173347 6.422525 4.618144 6.149858 2.315403 0.000000 7.247540 3.251760 7.980428 2.078941 2.379312 6.557809 1.020523 4.816563 2.656592 4.966889 4.064566 3.663379 6.191021 2.136445 6.032554 4.628201 4.009610 6.175774 0.000000 1.982224 8.846524 1.015133 10.061263 5.971576 1.904706 8.637306 3.748364 6.520286 4.638345 5.999331 4.642563 2.261683 8.013047 4.478360 6.823905 4.537003 2.784930 8.304473 0.000000 8.833320 2.058230 10.128286 1.012952 4.455265 8.704359 1.904288 6.525888 3.764064 6.057755 4.722727 5.794521 8.014132 2.280006 6.912001 4.625700 6.463795 8.496489 2.814388 10.262689 0.000000 C7H7N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:10,11,12,8,9,13,14,5,6,7,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:21O1O1OON2NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3;s4;;s5;s8;s9s10;s5s8;s1s6s8;s2s7s9;s10;s11;s12;s6;s7;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3308694 0.2686907 0.2421472 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= 4851 NPrTT= 25515 LenC2= 4285 LenP2D= 14799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -734.860062185278 -734.382950356171 0.477111829106 -734.821720599148 -0.438770242977 -735.126466050271 -0.304745451124 -735.122552081005 0.003913969267 -735.130361565721 -0.007809484716 -735.133740286039 -0.003378720318 -735.133780164069 -0.000039878030 -735.133790667357 -0.000010503288 -735.133792379691 -0.000001712334 -735.133807394422 -0.000015014731 -735.133807019293 0.000000375129 -735.133807542757 -0.000000523464 -735.133807583452 -0.000000040695 -735.133807615202 -0.000000031750 -735.133807617669 -0.000000002467 -735.133807617823 -0.000000000153 -735.133807617867 -0.000000000045 -735.133807617863 0.000000000004 -735.133807618 19 7.319916486107e+02 -3.379144755942e+03 1.083076636600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096375. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.96D-15 1.52D-09 XBig12= 6.20D+02 1.36D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 1.94D+02 2.74D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 9.32D-01 1.95D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 9.11D-04 4.56D-03. 55 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 2.72D-07 6.42D-05. 13 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 2.98D-11 6.02D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 4.44D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.022 -0.177 117.661 -0.297 -0.434 45.342 396.664 -7.381 313.518 0.195 -0.174 68.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699.700S 2017-11-13T13:02:44.000+01:00 -18.83343 -18.82769 -18.77059 -18.75908 -14.10781 -14.09360 -14.04413 -10.03880 -10.02384 -9.98673 -9.98262 -9.96875 -9.95732 -9.94951 -1.04078 -1.03252 -0.95971 -0.95001 -0.91053 -0.82378 -0.81019 -0.77120 -0.74058 -0.65058 -0.61495 -0.60984 -0.58840 -0.53371 -0.52248 -0.50709 -0.49275 -0.47576 -0.43570 -0.42747 -0.41787 -0.40884 -0.38860 -0.38401 -0.38057 -0.36948 -0.35901 -0.35333 -0.33056 -0.31479 -0.29366 -0.27202 -0.26165 -0.24877 -0.23655 -0.22080 -0.20939 -0.12514 -0.09662 -0.05300 -0.01865 -0.00103 0.00855 0.03271 0.06383 0.07355 0.07785 0.08520 0.09018 0.12310 0.13264 0.15141 0.15941 0.17876 0.18667 0.21237 0.21890 0.22560 0.23781 0.24115 0.25925 0.27724 0.29604 0.30074 0.30582 0.31227 0.31752 0.32948 0.35298 0.35516 0.37241 0.37562 0.39092 0.40326 0.40497 0.40973 0.42359 0.44209 0.44621 0.46884 0.48980 0.50410 0.51806 0.52933 0.56145 0.57108 0.58761 0.59238 0.60480 0.61995 0.62884 0.63324 0.64482 0.66080 0.68438 0.71171 0.72840 0.75189 0.77576 0.77779 0.78819 0.81519 0.82965 0.85180 0.87669 0.89296 0.92855 0.93691 0.94948 0.96162 0.97909 0.99685 1.03600 1.05952 1.06812 1.09214 1.17389 1.23472 1.26336 1.33315 1.39081 1.43916 1.59399 1.64678 1.65215 1.66655 22.24261 22.41839 22.49645 22.55145 22.59979 22.62264 22.71966 31.39694 31.41554 31.50656 41.42551 41.44586 41.52228 41.53322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C H H H H H H H -0.328229 -0.323351 -0.361956 -0.360742 -0.061613 -0.331398 -0.314376 0.323853 0.051515 -0.275155 -0.250494 -0.500612 0.201603 0.224071 0.290393 0.288795 0.251645 0.343299 0.365529 0.384628 0.382597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C C C C -0.328229 -0.323351 0.022672 0.021854 -0.061613 0.011901 0.051153 0.323853 0.051515 0.015238 0.038301 -0.248967 0.201603 0.224071 0.00000 -5.15472502e-01 -8.63939430e-01 -2.97704471e-01 2.18021669e+02 -1.76650400e-01 1.17660919e+02 -2.97306866e-01 -4.34158940e-01 4.53423585e+01 -6.5380 -2.6183 -0.0010 -0.0009 0.0001 5.6131 40.3552 52.4965 85.9413 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 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