Gaussian 09 GINC-KIMIK2075 CBGUSER 000097048 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.0651 0 1 AuxInfo=1/0/N:7,6,9,8,10,5,4,1,2,3/CRV:4.3,5.3,8.1,10.1/rA:20O1OO1NNCCC3CC3HHHHHHHHHH/rB:;;;;s4;s6;s1s4;s5s8;s2s3s7;s6;s6;s7;s7;s4;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8342.inp" -scrdir="/scratch/" chk=000097048.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 1 1 1 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 8 10 20 10 6 8 15 9 18 19 7 11 12 10 13 14 9 16 17 1.2291 1.359 0.9809 1.223 1.4454 1.3873 1.0159 1.4559 1.0192 1.0193 1.5232 1.0951 1.0953 1.5133 1.0966 1.095 1.515 1.0942 1.0943 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 A31 10 6 6 8 9 9 18 4 4 4 7 7 11 6 6 6 10 10 13 1 1 4 5 5 5 8 8 16 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 20 8 15 15 18 19 19 7 11 12 11 12 12 10 13 14 13 14 14 4 9 9 8 16 17 16 17 17 3 7 7 111.8556 123.267 117.4348 119.286 109.8966 109.9195 106.505 112.0752 106.9882 109.0376 110.7373 109.773 108.1086 112.9691 109.1225 110.1273 108.3822 107.791 108.331 125.0549 123.035 111.8966 108.7502 110.4159 109.3974 108.7469 110.9532 108.5746 123.0454 111.3618 125.5918 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 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 8 8 8 15 15 15 6 6 15 15 18 18 18 19 19 19 4 4 4 11 11 11 12 12 12 6 6 13 13 14 14 1 1 1 4 4 4 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 3 7 7 11 12 7 11 12 1 9 1 9 8 16 17 8 16 17 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 5 16 17 5 16 17 -0.1496 -179.8043 89.9995 -148.4381 -31.7442 -88.7183 32.8441 149.538 0.0059 -178.6895 178.7011 0.0057 58.8392 178.0811 -62.4862 -58.0659 61.176 -179.3913 60.8108 -59.8175 -178.607 -58.5744 -179.2027 62.0078 -177.8677 61.504 -57.2856 -152.5392 27.8168 -31.4899 148.8661 85.5556 -94.0885 29.9988 -90.2814 150.367 -151.2751 88.4447 -30.9069 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 99 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3036 LenP2D= 10752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.89D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00162 0.00296 0.00702 0.00865 0.01236 0.01836 0.02250 0.03047 0.03494 0.03688 0.04602 0.04763 0.04958 0.05308 0.05518 0.06540 0.09449 0.09579 0.10460 0.12655 0.13506 0.13680 0.15091 0.16011 0.16104 0.16134 0.21409 0.21842 0.22948 0.23302 0.24520 0.24729 0.26108 0.26895 0.30128 0.32077 0.32699 0.33977 0.34159 0.34271 0.34343 0.34394 0.34653 0.37319 0.40329 0.44069 0.44480 0.45189 0.46395 0.50648 0.51199 0.82197 0.92567 RFO step: Lambda=-3.37576177D-08. 1 2 3 0.00258234 0.00000492 0.00000000 0.00000536 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A31 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 2.40037 2.63824 1.88251 2.37178 2.77501 2.61424 1.93480 2.77111 1.94043 1.94216 2.91811 2.09023 2.08479 2.86516 2.09191 2.08918 2.93649 2.09485 2.09105 1.91405 2.14074 2.03363 2.10813 1.96411 1.94557 1.91058 1.96732 1.91203 1.86285 1.91489 1.91200 1.89282 1.96257 1.92337 1.93503 1.88670 1.89593 1.85650 2.14646 2.12767 2.00871 1.99849 1.90007 1.90835 1.87544 1.91917 1.85672 2.12639 1.94822 2.20854 -0.01852 3.11549 1.94561 -2.20016 -0.15421 -1.15639 0.98103 3.02697 0.02621 -3.08757 3.12657 0.01279 1.23822 -2.94580 -0.92406 -0.91611 1.18306 -3.07838 1.05786 -1.04833 -3.09901 -1.07795 3.09904 1.04837 3.12921 1.02302 -1.02765 2.94078 -0.20883 -1.21525 1.91833 0.79239 -2.35722 0.34138 -1.77141 2.49787 -2.82770 1.34270 -0.67121 -0.00003 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00012 0.00025 0.00003 -0.00018 0.00017 0.00005 0.00001 -0.00026 -0.00011 -0.00013 -0.00016 -0.00004 0.00007 0.00019 0.00003 -0.00002 0.00012 0.00003 0.00002 0.00000 -0.00004 0.00011 -0.00017 0.00036 0.00030 0.00051 0.00002 -0.00014 -0.00010 0.00007 0.00015 0.00000 -0.00012 0.00016 0.00019 -0.00014 -0.00004 -0.00006 0.00003 0.00015 -0.00017 -0.00001 -0.00002 0.00023 -0.00026 -0.00003 0.00010 0.00007 -0.00021 0.00014 0.00011 0.00001 -0.00078 -0.00078 -0.00091 0.00014 0.00014 0.00001 0.00108 0.00076 0.00013 -0.00018 -0.00050 -0.00086 -0.00063 -0.00166 -0.00202 -0.00179 0.00024 0.00038 0.00024 0.00035 0.00050 0.00036 0.00023 0.00037 0.00023 -0.00001 -0.00011 0.00002 -0.00008 -0.00014 -0.00025 0.00260 0.00283 0.00287 0.00291 0.00314 0.00318 0.00002 0.00002 0.00001 0.00005 -0.00004 0.00006 -0.00001 0.00003 -0.00001 -0.00002 0.00010 0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00010 -0.00005 0.00001 0.00005 0.00011 0.00003 0.00011 0.00001 0.00007 -0.00005 -0.00001 -0.00002 -0.00001 0.00009 0.00005 -0.00020 -0.00001 -0.00002 0.00010 0.00006 -0.00013 0.00006 0.00005 -0.00010 -0.00002 -0.00011 0.00013 0.00005 -0.00005 0.00006 -0.00001 0.00003 0.00001 -0.00011 -0.00006 -0.00006 -0.00033 -0.00028 -0.00029 -0.00028 -0.00004 -0.00005 0.00020 -0.00066 -0.00084 -0.00084 -0.00090 -0.00108 -0.00109 -0.00030 -0.00038 -0.00040 -0.00039 -0.00048 -0.00050 -0.00036 -0.00044 -0.00046 -0.00060 -0.00063 -0.00049 -0.00052 -0.00039 -0.00042 0.00238 0.00255 0.00248 0.00214 0.00231 0.00224 -0.00010 0.00027 0.00005 -0.00013 0.00013 0.00011 0.00000 -0.00023 -0.00012 -0.00015 -0.00006 -0.00002 0.00002 0.00018 -0.00001 -0.00002 0.00013 0.00001 0.00000 -0.00010 -0.00007 0.00014 -0.00010 0.00047 0.00033 0.00061 0.00004 -0.00007 -0.00014 0.00006 0.00013 -0.00002 -0.00004 0.00021 -0.00001 -0.00015 -0.00005 0.00004 0.00010 0.00002 -0.00011 0.00004 -0.00012 0.00021 -0.00037 0.00009 0.00015 0.00002 -0.00015 0.00013 0.00014 0.00002 -0.00088 -0.00083 -0.00097 -0.00019 -0.00014 -0.00028 0.00080 0.00073 0.00008 0.00001 -0.00116 -0.00170 -0.00147 -0.00257 -0.00310 -0.00288 -0.00006 0.00000 -0.00017 -0.00004 0.00003 -0.00014 -0.00013 -0.00007 -0.00024 -0.00061 -0.00074 -0.00047 -0.00060 -0.00054 -0.00067 0.00498 0.00538 0.00535 0.00505 0.00545 0.00542 2.40027 2.63851 1.88256 2.37165 2.77515 2.61435 1.93480 2.77088 1.94031 1.94201 2.91805 2.09021 2.08482 2.86534 2.09190 2.08916 2.93662 2.09487 2.09105 1.91395 2.14068 2.03377 2.10803 1.96458 1.94590 1.91119 1.96735 1.91196 1.86271 1.91494 1.91213 1.89280 1.96253 1.92358 1.93502 1.88655 1.89587 1.85654 2.14656 2.12769 2.00860 1.99853 1.89994 1.90856 1.87507 1.91926 1.85687 2.12641 1.94807 2.20867 -0.01838 3.11551 1.94473 -2.20099 -0.15518 -1.15658 0.98088 3.02669 0.02701 -3.08684 3.12665 0.01280 1.23706 -2.94750 -0.92553 -0.91867 1.17995 -3.08126 1.05780 -1.04833 -3.09917 -1.07799 3.09907 1.04823 3.12908 1.02295 -1.02789 2.94017 -0.20957 -1.21572 1.91773 0.79186 -2.35788 0.34636 -1.76603 2.50322 -2.82265 1.34814 -0.66578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.009139 0.002583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.313603e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 8 10 20 10 6 8 15 9 18 19 7 11 12 10 13 14 9 16 17 1.2702 1.3961 0.9962 1.2551 1.4685 1.3834 1.0239 1.4664 1.0268 1.0277 1.5442 1.1061 1.1032 1.5162 1.107 1.1055 1.5539 1.1085 1.1065 -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 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 A31 10 6 6 8 9 9 18 4 4 4 7 7 11 6 6 6 10 10 13 1 1 4 5 5 5 8 8 16 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 20 8 15 15 18 19 19 7 11 12 11 12 12 10 13 14 13 14 14 4 9 9 8 16 17 16 17 17 3 7 7 109.6669 122.6556 116.5182 120.7868 112.5351 111.4732 109.4684 112.719 109.5513 106.7337 109.7149 109.5494 108.4505 112.4469 110.2007 110.8691 108.0999 108.6286 106.3698 122.9832 121.9064 115.0905 114.5052 108.8657 109.3406 107.4547 109.9601 106.3823 121.8333 111.6251 126.54 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 20 20 8 8 8 15 15 15 6 6 15 15 18 18 18 19 19 19 4 4 4 11 11 11 12 12 12 6 6 13 13 14 14 1 1 1 4 4 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 3 7 7 11 12 7 11 12 1 9 1 9 8 16 17 8 16 17 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 5 16 17 5 16 -1.0612 178.5044 111.4752 -126.0598 -8.8357 -66.2564 56.2086 173.4327 1.5019 -176.9045 179.1391 0.7327 70.9449 -168.782 -52.9445 -52.489 67.7841 -176.3784 60.6109 -60.065 -177.5599 -61.7621 177.5619 60.067 179.2907 58.6147 -58.8802 168.4945 -11.9649 -69.6285 109.9122 45.4007 -135.0586 19.5594 -101.4944 143.1174 -162.0153 76.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0651 AuxInfo=1/0/N:7,6,9,8,10,5,4,1,2,3/CRV:4.3,5.3,8.1,10.1/rA:20O1OO1NNCCC3CC3HHHHHHHHHH/rB:;;;;s4;s6;s1s4;s5s8;s2s3s7;s6;s6;s7;s7;s4;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.170637 0.000000 5.203531 2.270546 0.000000 2.322469 4.000438 3.194768 0.000000 2.745948 6.818410 6.498817 3.594689 0.000000 2.893197 3.673255 2.904935 1.445432 4.853425 0.000000 3.563316 2.373885 2.437321 2.462562 5.717954 1.523178 0.000000 1.229064 4.748367 4.419444 1.387299 2.415127 2.492749 3.325651 0.000000 2.415743 5.508352 5.085506 2.405676 1.455936 3.790668 4.563403 1.514957 0.000000 4.578001 1.358984 1.223046 2.995776 6.240356 2.531670 1.513349 4.021414 4.893638 0.000000 3.847081 4.098338 2.738373 2.052695 5.509414 1.095124 2.168097 3.300814 4.416278 2.785646 0.000000 2.601605 4.485484 3.962630 2.078895 4.877086 1.095304 2.156048 2.635792 4.089555 3.470711 1.773314 0.000000 3.106742 2.445562 3.233282 2.712200 5.395540 2.148743 1.096644 3.121648 4.356304 2.130628 3.065686 2.488523 0.000000 4.331698 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1.792475 0.000000 3.678732 2.734863 3.105643 2.779863 5.782999 2.188729 1.106990 3.459069 4.610491 2.137073 3.100520 2.510977 0.000000 4.590294 2.560312 3.233638 3.460314 6.957530 2.196156 1.105546 4.439353 5.771351 2.142869 2.533650 2.522101 1.771299 0.000000 3.246169 4.193342 2.312937 1.023853 4.030238 2.132431 2.859682 2.100478 2.620126 2.836373 2.476709 2.985094 3.226885 3.868889 0.000000 3.045951 6.080866 4.679370 2.864408 2.104876 4.220091 4.767120 2.162628 1.108549 4.988456 4.976693 4.522364 4.436138 5.828190 2.855553 0.000000 3.288507 6.457532 4.570447 2.636739 2.109396 4.085196 5.040374 2.193866 1.106536 5.169874 4.485264 4.486232 5.091602 6.062897 2.415958 1.773484 0.000000 3.098388 8.276928 6.640272 4.031505 1.026833 5.224811 6.403913 2.880197 2.087798 6.983619 5.692184 5.112421 6.308444 7.285756 4.340355 2.978751 2.398565 0.000000 2.649874 7.935848 6.669644 4.077201 1.027747 5.191798 6.088008 2.730032 2.076056 6.786579 5.938135 4.971679 5.708999 6.969704 4.534368 2.470062 2.979618 1.677528 0.000000 6.829256 0.996183 2.396868 4.922427 8.222593 4.500746 3.279430 6.101295 6.786781 1.969162 4.652530 5.398972 3.617629 3.505885 4.551781 6.437323 6.752138 8.748347 8.476228 0.000000 3.0693504 0.5380742 0.4916270 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3020 LenP2D= 10639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.13D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -530.783263593533 -530.686268000156 0.096995593377 -530.977245528511 -0.290977528355 -530.980924843769 -0.003679315258 -531.063882417342 -0.082957573573 -531.071920740860 -0.008038323518 -531.072227140533 -0.000306399674 -531.072339803586 -0.000112663053 -531.072343045621 -0.000003242034 -531.072412869987 -0.000069824366 -531.072413005028 -0.000000135041 -531.072413011059 -0.000000006031 -531.072413051906 -0.000000040847 -531.072413062905 -0.000000010999 -531.072413063033 -0.000000000128 -531.072413063051 -0.000000000017 -531.072413063045 0.000000000005 -531.072413063 17 5.293563554635e+02 -2.325521184277e+03 7.244762961961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27396083. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07429264e+00 1.33265282e-01 -3.06587957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009081870 -0.043363465 0.028736563 -0.004133157 -0.001228647 0.027645633 -0.005763263 0.023910839 -0.040776636 0.008172692 -0.002112111 0.003467000 0.013677606 0.009962285 0.001434928 -0.005285262 -0.003471339 -0.008628799 0.000716160 0.002150518 0.007886015 -0.032431234 0.039287798 -0.032588029 0.009412505 -0.003014955 0.001033147 0.014802465 -0.028155565 0.012143413 -0.005148348 -0.002587225 -0.004947592 0.002510478 -0.004216242 0.002459724 -0.000526685 -0.002576835 0.004877508 -0.004897946 -0.006457443 0.001516559 0.000223367 0.004141697 -0.002399955 -0.000399235 0.006734438 0.004302117 -0.001507228 0.004912018 -0.005338562 0.006090828 -0.003206842 -0.007945407 0.002418212 -0.000912586 0.009541917 -0.007013828 0.010203662 -0.002419545 0.043363465 0.014144366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.085239701496 -531.085259298637 -0.000019597140 -531.085258806111 0.000000492525 -531.085259421564 -0.000000615453 -531.085259433649 -0.000000012085 -531.085259437332 -0.000000003682 -531.085259437521 -0.000000000189 -531.085259437590 -0.000000000069 -531.085259437599 -0.000000000009 -531.085259438 9 5.286982945008e+02 -2.300803501877e+03 7.126293245892e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27392579. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -18.830354 -18.788813 -18.730842 -14.024829 -13.970260 -10.059765 -9.993723 -9.946772 -9.935424 -9.931236 -1.037735 -0.957103 -0.942351 -0.844597 -0.798718 -0.731616 -0.652119 -0.607135 -0.556130 -0.534923 -0.470483 -0.465109 -0.450847 -0.436721 -0.429933 -0.406610 -0.397468 -0.377345 -0.369367 -0.358827 -0.347198 -0.340533 -0.332972 -0.306635 -0.296601 -0.255775 -0.218309 -0.205764 -0.176666 -0.072241 -0.019582 0.022270 0.065717 0.072596 0.082063 0.106838 0.119021 0.135172 0.138410 0.142751 0.155731 0.164980 0.170480 0.179412 0.190201 0.195870 0.202897 0.212908 0.246494 0.258571 0.269148 0.278366 0.303563 0.324307 0.335275 0.354334 0.369102 0.377145 0.380930 0.390907 0.428031 0.443085 0.464673 0.496308 0.507110 0.509799 0.559770 0.565628 0.596163 0.608551 0.620418 0.633779 0.679831 0.682380 0.685702 0.746737 0.786914 0.798976 0.807963 0.854884 0.870349 0.884314 0.893493 0.948925 0.960481 0.973068 1.000125 1.005813 1.046372 1.086538 1.101950 1.127184 1.140338 1.222354 1.291513 1.381814 1.437152 1.544305 1.658243 1.674564 22.343633 22.403697 22.532117 22.595676 22.620475 31.458124 31.483851 41.431017 41.505198 41.550269 29.115993 29.117265 29.118109 22.045779 22.049922 15.958419 15.958422 15.958845 15.955627 15.958050 2.510913 2.843622 2.448997 2.092223 1.827587 1.571925 1.635025 1.697092 1.800530 1.563524 1.225030 1.685555 1.165602 1.586515 2.006393 1.602829 1.417118 1.534024 1.636858 1.681583 1.628731 1.692179 1.867334 1.499275 2.406039 2.417686 2.000050 2.311336 1.757139 2.264938 2.101576 1.570688 1.390244 1.324079 1.372343 1.285835 1.873266 1.313932 1.621356 1.251525 1.546101 1.632449 1.414854 1.279728 1.514636 1.457650 1.463456 1.698782 1.831111 1.473098 1.352779 1.520762 1.255140 1.245207 2.296413 2.545368 1.701938 2.049116 2.055510 2.601805 1.801765 1.782253 3.178193 2.468215 2.974060 2.566565 2.322430 2.443736 2.547641 2.059279 2.297484 2.182885 2.382602 2.323913 2.434219 2.716413 2.769436 2.731005 2.634783 2.872850 2.881756 2.968555 2.888221 2.808740 3.202843 2.887253 2.785941 2.857146 2.580360 2.774239 2.593537 2.831181 2.740246 2.797339 3.039516 3.217236 3.443356 4.817487 5.138178 5.154921 57.404693 57.408750 57.404143 57.386010 57.379836 80.073319 80.074678 105.854988 105.843102 105.846089 5.286982945008D+02 PT988.700S 2017-06-21T14:07:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C H H H H H H H H H H -0.241224 -0.390226 -0.233674 -0.365066 -0.497024 -0.393510 -0.470333 0.194470 -0.542451 0.188366 0.237476 0.260928 0.273227 0.253482 0.321461 0.251545 0.223892 0.262347 0.287087 0.379228 0.00000 -10.05976 -9.99372 -9.94677 -9.93542 -9.93124 -1.03773 -0.95710 -0.94235 -0.84460 -0.79872 -0.73162 -0.65212 -0.60713 -0.55613 -0.53492 -0.47048 -0.46511 -0.45085 -0.43672 -0.42993 -0.40661 -0.39747 -0.37735 -0.36937 -0.35883 -0.34720 -0.34053 -0.33297 -0.30663 -0.29660 -0.25577 -0.21831 -0.20576 -0.17667 -0.07224 -0.01958 0.02227 0.06572 0.07260 0.08206 0.10684 0.11902 0.13517 0.13841 0.14275 0.15573 0.16498 0.17048 0.17941 0.19020 0.19587 0.20290 0.21291 0.24649 0.25857 0.26915 0.27837 0.30356 0.32431 0.33527 0.35433 0.36910 0.37715 0.38093 0.39091 0.42803 0.44309 0.46467 0.49631 0.50711 0.50980 0.55977 0.56563 0.59616 0.60855 0.62042 0.63378 0.67983 0.68238 0.68570 0.74674 0.78691 0.79898 0.80796 0.85488 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5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85922 0.97186 0.85557 1.25041 1.08265 1.04527 0.43483 0.27224 0.38189 1.13238 0.85936 0.95587 0.88794 1.07464 1.14843 1.22079 0.29999 0.36555 0.46004 1.13253 0.85918 0.97471 0.85695 1.21554 1.11774 1.04501 0.43430 0.30310 0.32130 1.15916 0.83119 0.82339 0.70458 0.97677 0.99017 1.14681 0.12004 0.18818 0.42579 1.15934 0.83115 0.84144 0.74236 0.94525 1.16406 0.95952 0.24590 0.46462 0.17230 1.17428 0.81433 0.72969 0.63668 0.84657 0.87379 0.92434 0.07546 0.13480 0.16539 1.17424 0.81420 0.72952 0.63177 0.89959 0.87228 0.92028 0.11725 0.13824 0.17081 1.17462 0.81418 0.79565 0.24648 0.84565 0.88566 0.73049 0.09723 0.06099 0.14270 1.17430 0.81426 0.72955 0.64544 0.80443 0.88836 0.95296 0.10413 0.13889 0.25560 1.17473 0.81400 0.81524 0.23192 0.77929 0.87917 0.74981 0.09333 0.12909 0.11896 0.51268 0.25550 0.50583 0.22750 0.50281 0.22426 0.50441 0.23954 0.48658 0.17398 0.51030 0.24732 0.51238 0.26394 0.50266 0.22593 0.49837 0.21243 0.47155 0.14763 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C H H H H H H H H H H -0.286467 -0.404974 -0.260356 -0.366069 -0.525931 -0.375323 -0.468181 0.206351 -0.507916 0.214460 0.231820 0.266667 0.272929 0.256046 0.339439 0.242381 0.223687 0.271415 0.289203 0.380819 0.00000 -1.44071705e+00 2.12915628e-01 -2.05317966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6619 0.5412 -0.5219 3.7383 -60.7912 -63.1493 -58.6301 -1.6874 -3.9219 3.1306 0.0657 -2.2924 2.2268 -1.6874 -3.9219 3.1306 -73.1502 0.0599 5.3405 -35.8040 -0.2970 -7.6511 7.6115 0.8320 3.5794 -8.1990 -2134.7607 -381.6741 -158.6368 -267.3832 10.8925 -6.6719 18.8964 49.1331 10.9651 -469.7528 -384.8079 -87.2110 30.0638 -7.5000 6.2678 0 -531.0852594 5.175E-9 2.021E-5 0.0488153,-1.7043682,1.655553,-1.2545751,-2.915838,2.3275399 C01 [X(C5H10N2O3)] -1.4407171 0.2129156 -0.205318 @ -0.000006904 0.000036146 0.000002649 -0.000006976 -0.000010416 0.000019320 0.000019330 0.000023270 -0.000006844 -0.000015415 0.000014035 -0.000053390 0.000009573 -0.000038176 -0.000026219 -0.000008761 -0.000015958 -0.000004855 0.000008860 -0.000025969 0.000054682 0.000022384 -0.000063368 0.000043555 0.000000585 0.000036176 -0.000030109 -0.000017195 -0.000002842 -0.000013632 -0.000005392 -0.000004102 0.000009396 0.000006325 -0.000000073 0.000007456 -0.000002633 0.000018566 -0.000001175 0.000004587 0.000001703 -0.000001743 0.000006324 0.000005888 -0.000001785 0.000006100 -0.000021228 0.000014913 -0.000006591 -0.000000957 -0.000002556 -0.000001069 -0.000001804 -0.000002284 -0.000007390 0.000025266 0.000004258 -0.000005740 0.000023842 -0.000011637 136.0651 AuxInfo=1/0/N:7,6,9,8,10,5,4,1,2,3/CRV:4.3,5.3,8.1,10.1/rA:20O1OO1NNCCC3CC3HHHHHHHHHH/rB:;;;;s4;s6;s1s4;s5s8;s2s3s7;s6;s6;s7;s7;s4;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000097048 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:7,6,9,8,10,5,4,1,2,3/CRV:4.3,5.3,8.1,10.1/rA:20O1OO1NNCCC3CC3HHHHHHHHHH/rB:;;;;s4;s6;s1s4;s5s8;s2s3s7;s6;s6;s7;s7;s4;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9032.inp" -scrdir="/scratch/" chk=000097048-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 000097048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 1 1 1 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 (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| 0.000217 0.000066 0.030701 0.011616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.596623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.3906281463 120 280 120 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,6,9,8,10,5,4,1,2,3/CRV:4.3,5.3,8.1,10.1/rA:20O1OO1NNCCC3CC3HHHHHHHHHH/rB:;;;;s4;s6;s1s4;s5s8;s2s3s7;s6;s6;s7;s7;s4;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.109366 0.000000 5.138730 2.317924 0.000000 2.332482 4.370299 2.908025 0.000000 2.874089 7.765788 6.246033 3.753125 0.000000 2.872508 3.770588 2.894450 1.468472 5.026942 0.000000 3.892112 2.409987 2.477902 2.508490 6.014864 1.544199 0.000000 1.270220 5.513086 4.193227 1.383396 2.540735 2.502503 3.536060 0.000000 2.472775 6.370781 4.789997 2.480247 1.466409 3.875481 4.762581 1.553926 0.000000 4.949489 1.396098 1.255091 3.028687 6.543104 2.543868 1.516176 4.254357 5.136868 0.000000 3.678132 4.025324 2.944389 2.113529 5.648243 1.106102 2.181834 3.248838 4.508800 2.810412 0.000000 2.384607 4.573184 3.978326 2.075191 4.982243 1.103224 2.177560 2.540647 4.079059 3.488458 1.792475 0.000000 3.678732 2.734863 3.105642 2.779862 5.782999 2.188728 1.106990 3.459068 4.610490 2.137073 3.100520 2.510976 0.000000 4.590294 2.560312 3.233637 3.460313 6.957531 2.196156 1.105546 4.439353 5.771351 2.142869 2.533650 2.522101 1.771299 0.000000 3.246169 4.193343 2.312936 1.023853 4.030238 2.132431 2.859683 2.100478 2.620126 2.836373 2.476709 2.985094 3.226885 3.868889 0.000000 3.045952 6.080867 4.679370 2.864408 2.104876 4.220091 4.767120 2.162628 1.108549 4.988456 4.976693 4.522364 4.436138 5.828190 2.855552 0.000000 3.288507 6.457532 4.570447 2.636739 2.109397 4.085196 5.040374 2.193865 1.106536 5.169874 4.485264 4.486232 5.091601 6.062897 2.415957 1.773483 0.000000 3.098388 8.276928 6.640272 4.031505 1.026833 5.224812 6.403914 2.880197 2.087798 6.983618 5.692184 5.112422 6.308443 7.285757 4.340355 2.978751 2.398564 0.000000 2.649875 7.935848 6.669643 4.077201 1.027746 5.191798 6.088008 2.730032 2.076056 6.786579 5.938135 4.971679 5.708998 6.969704 4.534368 2.470062 2.979618 1.677528 0.000000 6.829256 0.996182 2.396868 4.922427 8.222593 4.500745 3.279430 6.101295 6.786781 1.969162 4.652530 5.398971 3.617629 3.505884 4.551781 6.437323 6.752138 8.748347 8.476227 0.000000 C5H10N2O3 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 0 136.0651 AuxInfo=1/0/N:7,6,9,8,10,5,4,1,2,3/CRV:4.3,5.3,8.1,10.1/rA:20O1OO1NNCCC3CC3HHHHHHHHHH/rB:;;;;s4;s6;s1s4;s5s8;s2s3s7;s6;s6;s7;s7;s4;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;; 3.0693507 0.5380742 0.4916270 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 3020 LenP2D= 10639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.13D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -530.797949461969 -530.872589228489 -0.074639766520 -530.946326631775 -0.073737403286 -530.429643281363 0.516683350412 -531.044379629648 -0.614736348285 -531.074615347022 -0.030235717374 -531.084891879347 -0.010276532324 -531.085164269376 -0.000272390030 -531.085217824924 -0.000053555548 -531.085223150561 -0.000005325637 -531.085255062120 -0.000031911559 -531.085255090140 -0.000000028020 -531.085255154399 -0.000000064259 -531.085255224938 -0.000000070539 -531.085255232878 -0.000000007940 -531.085255233138 -0.000000000260 -531.085255233155 -0.000000000017 -531.085255233158 -0.000000000003 -531.085255233 18 5.286983599088e+02 -2.300803685006e+03 7.126294417173e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27392779. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27385686. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 1.06D+02 5.70D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 6.05D+01 1.95D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 1.32D-01 5.41D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 6.73D-05 8.30D-04. 35 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 5.15D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 4.94D-13 9.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.762 2.019 73.311 -0.240 -4.729 58.665 144.777 9.406 136.666 -0.517 -24.849 102.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT440.700S 2017-06-21T14:09:47.000+02:00 -18.83036 -18.78882 -18.73084 -14.02482 -13.97025 -10.05977 -9.99371 -9.94677 -9.93543 -9.93123 -1.03774 -0.95711 -0.94235 -0.84459 -0.79871 -0.73162 -0.65212 -0.60713 -0.55613 -0.53492 -0.47048 -0.46512 -0.45084 -0.43672 -0.42994 -0.40661 -0.39747 -0.37734 -0.36936 -0.35883 -0.34720 -0.34053 -0.33297 -0.30663 -0.29660 -0.25578 -0.21830 -0.20576 -0.17666 -0.07224 -0.01957 0.02227 0.06572 0.07260 0.08206 0.10685 0.11902 0.13518 0.13841 0.14276 0.15573 0.16499 0.17049 0.17941 0.19020 0.19588 0.20291 0.21291 0.24650 0.25859 0.26914 0.27837 0.30358 0.32430 0.33527 0.35434 0.36909 0.37716 0.38094 0.39092 0.42804 0.44311 0.46468 0.49632 0.50712 0.50981 0.55979 0.56565 0.59616 0.60857 0.62043 0.63377 0.67983 0.68237 0.68571 0.74674 0.78690 0.79900 0.80798 0.85489 0.87036 0.88431 0.89350 0.94892 0.96048 0.97308 1.00011 1.00581 1.04638 1.08655 1.10196 1.12719 1.14034 1.22236 1.29151 1.38182 1.43718 1.54431 1.65825 1.67458 22.34363 22.40371 22.53212 22.59569 22.62047 31.45813 31.48386 41.43102 41.50520 41.55027 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 O O O N N C C C C C H H H H H H H H H H -0.286520 -0.404973 -0.260364 -0.365977 -0.525944 -0.375105 -0.468545 0.206388 -0.507883 0.214542 0.231762 0.266628 0.273020 0.256115 0.339395 0.242363 0.223666 0.271413 0.289199 0.380822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.286520 -0.024151 -0.260364 -0.026583 0.034667 0.123285 0.060591 0.206388 -0.041855 0.214542 0.00000 -1.43382476e+00 -2.19483676e-01 2.44475078e-01 9.97619532e+01 2.01908562e+00 7.33109862e+01 -2.40496113e-01 -4.72891571e+00 5.86647248e+01 -16.7900 -7.6266 -4.8430 -0.0004 0.0001 0.0004 23.0508 39.5559 61.3079 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 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|A|A|A|A|A|A|A|A|A|A|A|A 22.8431 39.5044 61.2754 70.1207 108.8380 175.4712 199.7471 257.9203 303.4937 308.9539 441.6304 465.8092 505.5218 546.0888 611.7689 648.9369 659.0745 678.5423 747.8296 790.2504 843.5454 885.6686 904.7590 1003.1628 1045.6844 1054.8126 1096.4233 1127.9637 1155.0318 1192.0276 1215.7196 1247.6223 1279.5873 1313.3796 1342.2848 1354.5323 1371.2292 1426.9328 1441.5507 1462.0552 1488.5749 1619.3315 1651.0601 1663.0559 2977.8840 3004.5482 3008.0520 3040.5113 3065.3725 3084.8552 3437.6251 3510.0839 3523.8128 3552.8410 3.2124 3.0181 7.2847 6.7642 2.4919 2.7642 1.8560 2.1504 5.0480 3.2010 3.5887 2.2283 2.5466 3.1198 2.2669 2.2818 1.6490 1.2277 1.8632 2.8880 3.2219 1.9155 2.4060 2.2473 2.6020 2.5756 2.7462 1.7536 2.0624 1.1890 1.6965 1.6312 1.3632 1.3246 1.2491 1.5943 1.5873 1.0947 1.0878 1.1372 1.7764 7.0968 7.4913 1.0808 1.0616 1.0654 1.0608 1.1005 1.0976 1.1006 1.0457 1.0640 1.0776 1.0951 0.0010 0.0028 0.0161 0.0196 0.0174 0.0501 0.0436 0.0843 0.2739 0.1800 0.4124 0.2849 0.3834 0.5481 0.4999 0.5661 0.4220 0.3330 0.6139 1.0626 1.3508 0.8853 1.1604 1.3324 1.6763 1.6884 1.9451 1.3145 1.6211 0.9955 1.4773 1.4960 1.3151 1.3462 1.3260 1.7235 1.7584 1.3133 1.3319 1.4323 2.3192 10.9644 12.0319 1.7612 5.5464 5.6664 5.6550 5.9942 6.0767 6.1707 7.2810 7.7241 7.8837 8.1443 1.2974 2.5795 5.3536 2.3535 0.9993 25.4588 44.1122 27.2723 1.1790 34.9426 2.7996 28.2390 25.7230 30.1309 33.9169 14.9444 152.3521 165.5504 213.0755 65.4096 16.5795 0.8924 12.9709 10.7107 74.5526 169.9229 78.7510 2.1211 20.8427 10.6851 16.5922 74.3686 15.6147 7.3569 1.7982 58.0674 39.7778 38.7188 9.9467 56.9133 185.4410 176.2992 190.2120 35.8567 31.2457 25.2518 21.5726 23.1447 13.1978 3.2506 1.2281 31.9722 48.6607 2.3889 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.07 0.02 0.05 -0.13 0.03 0.18 0.03 -0.03 -0.05 0.00 -0.01 -0.15 0.06 0.00 0.21 0.01 -0.01 -0.11 -0.04 -0.02 -0.04 0.03 0.01 -0.06 0.02 0.01 -0.12 -0.04 -0.01 0.02 0.06 0.01 -0.09 0.01 -0.01 -0.14 -0.10 -0.04 -0.06 -0.03 -0.01 -0.01 -0.02 -0.02 -0.19 0.19 0.20 -0.29 -0.16 -0.14 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