Gaussian 09 GINC-KIMIK2076 CBGUSER 000210809 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:13,7,8,6,9,12,5,10,11,14,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NN2C3CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s8;s4s5s9;s3s5;s11;s3;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22223.inp" -scrdir="/scratch/" chk=000210809.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 000210809 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 14 28 14 4 11 13 10 6 10 11 7 15 16 8 17 18 9 19 20 10 21 22 12 14 23 24 25 26 27 1.3731 0.9961 1.2088 1.3564 1.4048 1.4682 1.3701 1.4825 1.4338 1.403 1.5419 1.109 1.1106 1.5373 1.1077 1.1051 1.54 1.1075 1.1055 1.4864 1.1094 1.1112 1.4803 1.506 1.1188 1.1155 1.1118 1.1075 1.1035 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 4 4 11 3 6 6 10 5 5 5 7 7 15 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 4 4 5 3 3 5 11 11 11 14 14 23 3 3 3 25 25 26 1 1 2 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 28 11 13 13 10 10 11 11 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 9 9 5 12 12 14 23 24 23 24 24 25 26 27 26 27 27 2 12 12 112.954 112.1038 120.8396 127.0167 105.9964 123.1164 131.0776 105.7984 110.496 110.7917 109.539 109.8064 109.8882 106.2298 112.0792 109.2937 109.645 109.4282 109.898 106.3287 111.9821 109.522 109.9066 109.3879 109.5711 106.3083 110.0983 110.4578 110.4124 110.7301 109.2698 105.7881 110.2389 125.6721 124.0811 105.8614 124.4843 129.6402 111.279 109.5098 111.1485 110.1406 108.9713 105.6409 110.4615 110.5951 110.7878 107.9292 108.9816 107.9976 120.1228 109.9549 129.9005 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|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 28 28 11 13 4 4 13 13 4 4 4 11 11 11 3 3 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 3 3 3 5 5 5 11 11 23 23 24 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 4 4 11 11 11 11 13 13 13 13 13 13 10 10 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 2 12 10 10 5 12 5 12 25 26 27 25 26 27 5 9 7 15 16 7 15 16 4 9 4 9 3 12 3 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 4 5 4 5 4 5 14 23 24 14 23 24 1 2 1 2 1 2 -2.2778 179.2604 0.3084 178.1657 -0.1601 -178.9102 -177.8559 3.3941 -129.0454 -9.6249 110.0916 48.468 167.8885 -72.395 -0.3356 -179.346 16.1208 138.0503 -105.0791 -165.0319 -43.1024 73.7681 179.3393 -1.6314 0.2423 179.2716 -179.0471 -0.385 -0.0504 178.6116 -45.4469 76.0403 -167.7759 -167.9547 -46.4675 69.7163 75.5456 -162.9672 -46.7834 62.7588 -58.7709 -175.2107 -58.6511 179.8192 63.3793 -175.0562 63.414 -53.0258 -45.0819 -167.6835 75.6575 76.5249 -46.0767 -162.7357 -167.304 70.0944 -46.5646 -165.2035 15.9176 -42.7624 138.3587 73.3731 -105.5058 -72.6446 165.3489 49.0057 108.9169 -13.0896 -129.4328 -113.7908 67.9436 7.8492 -170.4164 123.3002 -54.9654 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|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-06 167 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5924 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00284 0.00546 0.00569 0.00780 0.01201 0.01255 0.01293 0.01574 0.02043 0.02333 0.02961 0.03259 0.04133 0.04216 0.04284 0.04461 0.04829 0.05268 0.05821 0.05911 0.05986 0.06540 0.07199 0.07504 0.07728 0.08102 0.08127 0.09034 0.09074 0.09117 0.09880 0.11269 0.12167 0.13294 0.15578 0.16014 0.16060 0.16295 0.18325 0.19356 0.20310 0.22844 0.24284 0.24877 0.24996 0.25499 0.26636 0.27569 0.27741 0.27925 0.28417 0.31801 0.32082 0.32275 0.32447 0.32529 0.32632 0.32658 0.32716 0.32854 0.32895 0.33019 0.33055 0.33109 0.33151 0.33350 0.34188 0.35909 0.36694 0.36950 0.40452 0.43827 0.46219 0.48113 0.49395 0.49725 0.94382 RFO step: Lambda=-3.92556680D-08. 1 2 3 0.00126455 0.00000157 0.00000000 0.00000141 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.64746 1.88283 2.36372 2.63811 2.63039 2.76813 2.58946 2.85548 2.70055 2.65967 2.93769 2.09239 2.09849 2.93088 2.09511 2.09112 2.93464 2.09514 2.09089 2.84897 2.08954 2.09576 2.85429 2.88283 2.08049 2.08626 2.08407 2.07794 2.09100 1.90896 1.95726 2.08166 2.24368 1.81686 2.15779 2.28760 1.83778 1.91639 1.93894 1.92380 1.92320 1.90204 1.85846 1.95109 1.90826 1.91172 1.90002 1.92233 1.86847 1.94849 1.90356 1.91947 1.91096 1.91167 1.86790 1.91185 1.93615 1.90934 1.93043 1.91647 1.85892 1.95316 2.16597 2.16388 1.85960 2.15374 2.26952 1.93306 1.90565 1.94149 1.90538 1.87975 1.89781 1.92786 1.87183 1.94437 1.91271 1.90914 1.89724 2.13452 1.94342 2.20486 -0.03221 3.08112 -0.01115 -3.11922 0.01479 3.13118 3.11898 -0.04781 -2.34949 -0.26599 1.80814 0.83181 2.91531 -1.29375 0.00320 -3.11868 0.26767 2.39951 -1.82791 -2.88073 -0.74889 1.30688 -3.14145 -0.01954 0.00546 3.12737 3.13566 0.02154 -0.01181 -3.12593 -0.79469 1.31044 -2.93036 -2.93587 -0.83074 1.21165 1.31407 -2.86398 -0.82160 1.12499 -0.98903 -3.03244 -0.98494 -3.09895 1.14082 -3.02861 1.14056 -0.90285 -0.81594 -2.95195 1.28556 1.29376 -0.84225 -2.88793 -2.94620 1.20098 -0.84470 -2.87335 0.29030 -0.73393 2.42972 1.31268 -1.80685 -1.44447 2.74005 0.64550 1.66557 -0.43309 -2.52764 -1.66650 1.44544 0.43233 -2.73892 2.49009 -0.68116 -0.00005 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 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-0.00046 -0.00047 0.00012 0.00024 -0.00001 -0.00005 -0.00001 0.00038 0.00034 0.00038 0.00028 0.00016 -0.00002 -0.00015 -0.00042 -0.00014 -0.00008 0.00020 -0.00009 -0.00011 -0.00012 -0.00003 -0.00005 -0.00007 -0.00004 -0.00006 -0.00008 0.00004 0.00005 0.00007 0.00006 0.00007 0.00009 0.00006 0.00007 0.00009 0.00008 0.00005 0.00003 0.00007 0.00004 0.00002 0.00005 0.00002 0.00000 -0.00031 -0.00017 -0.00027 -0.00013 -0.00029 -0.00015 0.00080 0.00086 0.00091 0.00047 0.00053 0.00058 0.00181 0.00172 0.00172 0.00164 0.00174 0.00166 -0.00003 0.00000 0.00004 0.00007 0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00007 0.00013 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00025 -0.00008 -0.00002 0.00009 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00003 0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00005 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0.00026 0.00020 0.00026 0.00022 0.00016 0.00022 -0.00064 -0.00029 -0.00059 -0.00024 -0.00069 -0.00034 0.00154 0.00161 0.00175 0.00111 0.00118 0.00132 0.00184 0.00177 0.00168 0.00160 0.00169 0.00162 2.64730 1.88282 2.36366 2.63829 2.63040 2.76811 2.58943 2.85544 2.70056 2.65965 2.93767 2.09239 2.09850 2.93086 2.09512 2.09111 2.93461 2.09515 2.09089 2.84897 2.08956 2.09577 2.85435 2.88280 2.08049 2.08627 2.08406 2.07796 2.09099 1.90922 1.95717 2.08157 2.24383 1.81687 2.15776 2.28763 1.83778 1.91640 1.93894 1.92384 1.92320 1.90198 1.85846 1.95104 1.90829 1.91172 1.90007 1.92233 1.86847 1.94851 1.90355 1.91947 1.91098 1.91166 1.86787 1.91193 1.93614 1.90937 1.93044 1.91641 1.85886 1.95318 2.16596 2.16386 1.85966 2.15367 2.26951 1.93300 1.90553 1.94155 1.90542 1.87992 1.89773 1.92781 1.87192 1.94440 1.91258 1.90922 1.89721 2.13456 1.94341 2.20482 -0.03236 3.08089 -0.01118 -3.11832 0.01499 3.13104 3.11814 -0.04899 -2.35260 -0.26924 1.80493 0.82981 2.91317 -1.29585 0.00304 -3.11852 0.26789 2.39974 -1.82765 -2.88039 -0.74854 1.30726 -3.14108 -0.01949 0.00574 3.12733 3.13527 0.02153 -0.01209 -3.12583 -0.79492 1.31025 -2.93055 -2.93611 -0.83094 1.21145 1.31386 -2.86416 -0.82177 1.12497 -0.98908 -3.03244 -0.98498 -3.09903 1.14079 -3.02867 1.14046 -0.90290 -0.81570 -2.95178 1.28579 1.29402 -0.84205 -2.88767 -2.94597 1.20114 -0.84448 -2.87399 0.29001 -0.73453 2.42947 1.31199 -1.80720 -1.44293 2.74166 0.64725 1.66668 -0.43191 -2.52632 -1.66465 1.44721 0.43401 -2.73731 2.49178 -0.67954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005262 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.447493e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 12 13 13 13 14 28 14 4 11 13 10 6 10 11 7 15 16 8 17 18 9 19 20 10 21 22 12 14 23 24 25 26 27 1.401 0.9964 1.2508 1.396 1.3919 1.4648 1.3703 1.5111 1.4291 1.4074 1.5546 1.1072 1.1105 1.551 1.1087 1.1066 1.5529 1.1087 1.1065 1.5076 1.1057 1.109 1.5104 1.5255 1.1009 1.104 1.1028 1.0996 1.1065 -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|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 4 4 11 3 6 6 10 5 5 5 7 7 15 6 6 6 8 8 17 7 7 7 9 9 19 8 8 8 10 10 21 4 4 5 3 3 5 11 11 11 14 14 23 3 3 3 25 25 26 1 1 2 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 28 11 13 13 10 10 11 11 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 5 9 9 5 12 12 14 23 24 23 24 24 25 26 27 26 27 27 2 12 12 109.3753 112.1428 119.2706 128.5534 104.0986 123.6322 131.0697 105.2973 109.801 111.0931 110.2254 110.1915 108.9787 106.4819 111.7894 109.3354 109.5334 108.8633 110.1417 107.0556 111.64 109.0657 109.9775 109.4902 109.5307 107.023 109.5409 110.9332 109.397 110.6056 109.8054 106.5084 111.9076 124.1009 123.9812 106.5474 123.3999 130.0336 110.7561 109.1859 111.2393 109.1703 107.7018 108.7367 110.458 107.2477 111.4039 109.5905 109.3857 108.704 122.2988 111.3496 126.3292 -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|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 28 28 11 13 4 4 13 13 4 4 4 11 11 11 3 3 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 3 3 3 5 5 5 11 11 23 23 24 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 14 14 4 4 11 11 11 11 13 13 13 13 13 13 10 10 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 2 12 10 10 5 12 5 12 25 26 27 25 26 27 5 9 7 15 16 7 15 16 4 9 4 9 3 12 3 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 4 5 4 5 4 5 14 23 24 14 23 24 1 2 1 2 1 -1.8455 176.5351 -0.6388 -178.7181 0.8471 179.4034 178.7045 -2.7392 -134.616 -15.2403 103.5985 47.6591 167.0349 -74.1263 0.1832 -178.6872 15.3361 137.4817 -104.7313 -165.0536 -42.908 74.879 -179.9916 -1.1196 0.313 179.185 179.6598 1.234 -0.6766 -179.1024 -45.5324 75.0829 -167.8971 -168.213 -47.5977 69.4223 75.2905 -164.0942 -47.0743 64.4571 -56.667 -173.7459 -56.4329 -177.557 65.3641 -173.5267 65.3492 -51.7297 -46.75 -169.1345 73.6569 74.127 -48.2576 -165.4661 -168.8046 68.8108 -48.3977 -164.6311 16.6328 -42.0513 139.2125 75.2111 -103.525 -82.762 156.9933 36.9844 95.4304 -24.8143 -144.8232 -95.4833 82.8177 24.7707 -156.9284 142.6716 -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|-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 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,7,8,6,9,12,5,10,11,14,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NN2C3CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s8;s4s5s9;s3s5;s11;s3;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238886 0.000000 4.361657 3.379324 0.000000 5.396892 4.572419 1.356363 0.000000 4.101990 4.312823 2.240314 2.300475 0.000000 4.329297 5.202973 3.703800 3.711177 1.482525 0.000000 5.592805 6.409861 4.621906 4.191135 2.485159 1.541876 0.000000 6.664311 7.076473 4.594699 3.790133 2.854036 2.553977 1.537341 0.000000 6.495665 6.423687 3.622462 2.541999 2.579431 3.076881 2.550997 1.540042 0.000000 5.273968 5.028844 2.177445 1.370138 1.433786 2.564421 2.840386 2.480768 1.486369 0.000000 3.363673 3.121940 1.404770 2.290640 1.402967 2.626702 3.850235 4.220965 3.698234 2.262601 0.000000 2.359007 2.462646 2.553334 3.703370 2.609521 3.321586 4.773087 5.421746 5.111676 3.720540 1.480327 0.000000 4.761476 3.130941 1.468182 2.457030 3.673925 5.103845 6.080731 6.033580 4.957163 3.581314 2.571446 3.127987 0.000000 1.373119 1.208794 3.210229 4.388202 3.557680 4.234428 5.549660 6.346100 5.920711 4.548045 2.465253 1.505986 3.422339 0.000000 3.585218 4.853926 4.144631 4.386304 2.143560 1.108956 2.183100 3.500414 3.992943 3.382579 2.901934 3.188379 5.426656 3.811285 0.000000 4.771251 5.725116 4.167461 4.259025 2.128976 1.110566 2.185355 2.935152 3.664280 3.185400 3.049628 3.519381 5.507712 4.674484 1.775265 0.000000 5.499405 6.296039 4.807705 4.351762 2.865509 2.175550 1.107700 2.173310 2.782089 3.100874 4.121508 5.046237 6.211349 5.540697 2.427753 3.081534 0.000000 6.151105 7.236150 5.632422 5.256509 3.428405 2.178174 1.105138 2.177436 3.503715 3.900531 4.743689 5.484847 7.087558 6.284744 2.580559 2.436180 1.771064 0.000000 7.005792 7.426989 4.793521 4.074581 3.117411 2.787438 2.174388 1.107524 2.175029 2.865167 4.390006 5.508194 6.198889 6.633632 3.838139 2.738269 3.088919 2.532441 0.000000 7.594005 8.048080 5.589965 4.668828 3.913445 3.506883 2.177780 1.105452 2.175846 3.425167 5.283348 6.489860 7.005492 7.343781 4.337168 3.881791 2.531187 2.470711 1.770939 0.000000 7.393295 7.123652 4.021401 2.791338 3.394711 3.994630 3.503445 2.190141 1.109371 2.146470 4.351427 5.793375 5.210897 6.692520 4.986095 4.392037 3.837363 4.342494 2.436043 2.590222 0.000000 6.722268 6.594371 4.067664 2.950347 3.199016 3.669351 2.940510 2.190945 1.111209 2.129374 4.237058 5.639691 5.308276 6.206634 4.394266 4.451237 2.741130 3.886848 3.085808 2.440952 1.770961 0.000000 2.377395 3.315900 3.440180 4.406162 2.759894 2.942698 4.471821 5.316998 5.330371 4.099243 2.132940 1.118838 4.198644 2.163362 2.643715 2.933379 4.848597 4.988916 5.327598 6.363155 6.077736 5.921717 0.000000 3.120356 2.800094 2.831108 4.078736 3.375491 4.167806 5.635016 6.116956 5.745728 4.320043 2.151128 1.115534 3.019349 2.145859 4.165224 4.154134 6.017876 6.327651 6.048799 7.213598 6.271203 6.371052 1.780227 0.000000 4.144887 2.208939 2.129050 3.237760 4.076691 5.406404 6.455988 6.633377 5.621738 4.215751 2.845646 3.013509 1.111784 2.810408 5.508611 5.892693 6.460390 7.443453 6.897669 7.602414 6.025717 5.852119 4.130554 2.990167 0.000000 5.711574 3.958938 2.127431 2.562910 4.332726 5.808922 6.586960 6.346132 5.078283 3.884707 3.451888 4.194950 1.107472 4.398356 6.214189 6.279920 6.647015 7.643518 6.565396 7.226053 5.175672 5.303919 5.251454 4.122099 1.794612 0.000000 5.152908 3.601841 2.126776 3.126446 4.155355 5.515905 6.609854 6.519486 5.550413 4.175350 2.990389 3.275747 1.103470 3.800345 5.881102 5.712923 6.892371 7.551656 6.505433 7.535533 5.698158 6.061366 4.282495 2.788411 1.803272 1.788664 0.000000 0.996132 2.372033 5.024313 6.041646 4.917416 5.161144 6.312745 7.414369 7.183991 5.992597 4.179275 3.258844 5.272201 1.986103 4.360170 5.687051 6.079489 6.872005 7.842134 8.294222 8.103924 7.289353 3.371710 3.948988 4.497595 6.140755 5.735910 0.000000 1.1599562 0.4782245 0.3638025 -9.93399 -9.93175 -9.92112 -9.90448 -9.89536 -9.88988 -9.88971 -9.88905 -9.88857 -1.04672 -0.95886 -0.95478 -0.76986 -0.75610 -0.72008 -0.68493 -0.65562 -0.63111 -0.58036 -0.56107 -0.53964 -0.49872 -0.48381 -0.46191 -0.45339 -0.43142 -0.41703 -0.40994 -0.40237 -0.39271 -0.37858 -0.37314 -0.36314 -0.35098 -0.34435 -0.34360 -0.34198 -0.33355 -0.31134 -0.28933 -0.28286 -0.28085 -0.27641 -0.24708 -0.21388 -0.19650 -0.19187 -0.05317 -0.01097 0.03029 0.03814 0.08174 0.09282 0.09557 0.10988 0.11138 0.11979 0.12585 0.13007 0.14010 0.15187 0.15443 0.16553 0.17116 0.17953 0.18216 0.18779 0.19293 0.19687 0.20346 0.21545 0.22443 0.23586 0.24150 0.24798 0.25849 0.26269 0.27216 0.27788 0.28559 0.30034 0.31096 0.31172 0.32621 0.33465 0.34177 0.36238 0.36760 0.37446 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2.778534 2.181299 1.108701 2.188553 2.861751 4.369490 5.527285 6.170686 6.535363 3.832679 2.713519 3.091198 2.555854 0.000000 7.157447 8.085796 5.618212 4.680326 3.930175 3.525533 2.191412 1.106453 2.187405 3.450164 5.303230 6.543116 7.021634 7.251271 4.363051 3.874937 2.550452 2.481647 1.780932 0.000000 7.089393 7.253316 4.043480 2.777930 3.405641 4.030833 3.524123 2.204836 1.105739 2.160765 4.360903 5.840868 5.204398 6.680697 5.016267 4.432408 3.824259 4.370755 2.468683 2.597720 0.000000 6.335466 6.661852 4.100690 2.966973 3.203917 3.674929 2.922336 2.187590 1.109029 2.153104 4.250849 5.674092 5.343097 6.139604 4.395562 4.454070 2.690732 3.867024 3.090770 2.445934 1.774690 0.000000 2.462909 3.306323 3.408444 4.432515 2.814805 3.047540 4.593719 5.392157 5.394646 4.127184 2.141598 1.100948 4.150877 2.154612 2.798991 3.025201 4.990869 5.124189 5.341538 6.451484 6.119467 5.993166 0.000000 3.257916 2.691941 2.768225 4.095417 3.458463 4.316073 5.772433 6.251262 5.832030 4.363821 2.169874 1.103999 2.874798 2.137811 4.283616 4.393769 6.096700 6.499563 6.192008 7.346329 6.367535 6.412714 1.792135 0.000000 4.414623 2.614137 2.119262 3.276224 4.102318 5.456960 6.518642 6.677270 5.668750 4.237896 2.850256 2.983767 1.102840 3.072671 5.570443 5.939974 6.527275 7.506064 6.889977 7.660975 6.050246 5.933575 4.075596 2.699274 0.000000 5.804003 4.287894 2.076061 2.497185 4.276421 5.781176 6.544139 6.289336 5.015975 3.811073 3.403341 4.173253 1.099601 4.575924 6.190571 6.272496 6.581794 7.605867 6.486209 7.173396 5.104994 5.264844 5.180270 3.973606 1.799609 0.000000 5.462365 4.077316 2.133804 3.105302 4.162756 5.555908 6.630554 6.495167 5.521446 4.142572 3.019824 3.358792 1.106507 4.148100 5.944975 5.764479 6.906577 7.579787 6.438124 7.509673 5.640736 6.059048 4.253976 2.776949 1.802973 1.792716 0.000000 0.996351 2.402961 4.960254 5.889532 4.595962 4.703818 5.768303 6.939819 6.779555 5.670983 4.062818 3.286065 5.453761 1.970182 3.843341 5.318605 5.477552 6.298437 7.394344 7.785224 7.744389 6.825380 3.442384 4.031088 4.792912 6.238254 6.069150 0.000000 1.0774035 0.4963157 0.3685813 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5922 LenP2D= 20245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.85D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.261690787538 -648.239705241669 0.021985545869 -648.495327037781 -0.255621796111 -648.476556542737 0.018770495043 -648.563101682216 -0.086545139478 -648.574176255779 -0.011074573564 -648.575585797110 -0.001409541331 -648.575713364564 -0.000127567454 -648.575726042043 -0.000012677479 -648.575727201832 -0.000001159789 -648.575820464470 -0.000093262638 -648.575820750066 -0.000000285596 -648.575820708492 0.000000041574 -648.575820786806 -0.000000078314 -648.575820792098 -0.000000005292 -648.575820792528 -0.000000000430 -648.575820792564 -0.000000000036 -648.575820792601 -0.000000000037 -648.575820793 18 6.459379085459e+02 -3.334225904241e+03 1.129321433599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41148250e-01 -9.07082323e-01 -4.68629367e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001233102 -0.031550043 -0.000164571 -0.027734892 0.053198468 0.032851234 -0.021292293 -0.010052528 -0.004356926 0.025183327 0.011328667 0.009441243 0.000475652 0.014871624 0.005129826 -0.003404691 -0.014049821 -0.005522579 0.001730276 -0.006494480 0.001738069 0.006005284 -0.000325771 -0.001437916 0.009512774 0.008826413 0.006559392 -0.019642367 -0.000622856 -0.006456057 0.015119605 0.011331412 0.003667829 -0.003443245 -0.004447685 -0.021891436 -0.005802342 0.004629678 0.005008626 0.012663991 -0.038457458 -0.026383530 0.000799754 -0.000925143 -0.000974568 0.001471441 -0.001822430 -0.000005133 -0.000033914 0.001085177 0.000925629 0.000183179 -0.001036770 -0.000687779 -0.000952924 -0.000233745 -0.001118061 0.000647271 -0.000095620 0.000580752 -0.000966345 -0.001114353 0.000724518 0.001201059 -0.001392695 -0.000988422 -0.002791008 0.008574133 0.007929828 -0.000261485 -0.001012161 0.005006463 0.005421826 0.001162719 -0.004257304 0.004425361 -0.006373691 -0.002799286 -0.000650410 0.000444843 -0.002024302 0.000902013 0.004554115 -0.000495539 0.053198468 0.011925262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.585227186955 -648.585333692686 -0.000106505732 -648.585334114018 -0.000000421332 -648.585334070025 0.000000043993 -648.585334416063 -0.000000346037 -648.585334449355 -0.000000033292 -648.585334449736 -0.000000000381 -648.585334449902 -0.000000000166 -648.585334449922 -0.000000000020 -648.585334449917 0.000000000005 -648.585334450 10 6.455060013803e+02 -3.323198810070e+03 1.124064461467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V V V V V -18.822889 -18.778663 -14.062271 -14.003093 -10.051100 -9.938810 -9.936251 -9.927240 -9.908879 -9.897438 -9.893616 -9.891727 -9.891658 -9.890521 -1.028024 -0.948672 -0.946580 -0.771582 -0.750619 -0.718687 -0.682889 -0.653130 -0.632118 -0.574599 -0.560587 -0.536878 -0.499706 -0.483187 -0.457414 -0.449288 -0.427210 -0.412799 -0.411221 -0.404568 -0.385233 -0.377815 -0.376221 -0.367645 -0.351529 -0.346766 -0.344476 -0.339347 -0.333800 -0.310807 -0.287411 -0.283031 -0.281178 -0.276982 -0.247246 -0.221748 -0.199702 -0.195716 -0.065016 -0.015573 0.026584 0.035615 0.081019 0.088746 0.096009 0.105140 0.108401 0.116411 0.120140 0.124093 0.138097 0.146840 0.155257 0.162000 0.167789 0.170229 0.178370 0.184506 0.187442 0.194659 0.199101 0.210366 0.218457 0.226875 0.233347 0.236751 0.249070 0.261296 0.267205 0.272784 0.283308 0.297053 0.306515 0.308282 0.320781 0.331206 0.339949 0.348549 0.357665 0.371196 0.386779 0.389075 0.397379 0.403632 0.413901 0.421846 0.432763 0.458665 0.469030 0.474189 0.484796 0.501352 0.512690 0.523504 0.528428 0.546392 0.553326 0.585125 0.597388 0.629563 0.635266 0.668488 0.684280 0.688454 0.705570 0.719789 0.747425 0.770854 0.776814 0.800118 0.837623 0.874122 0.901155 0.913437 0.921215 0.961171 0.967716 0.981938 1.019542 1.034672 1.056632 1.066394 1.099156 1.110117 1.119517 1.129264 1.147824 1.161859 1.168169 1.176462 1.193355 1.232045 1.277814 1.319935 1.385557 1.433684 1.457088 1.524439 1.593395 1.665300 22.333434 22.449539 22.547760 22.563065 22.606731 22.617723 22.637302 22.676780 22.697643 22.793280 31.481226 31.570991 41.436357 41.507954 29.116240 29.117182 22.045842 22.047810 15.957802 15.954724 15.954948 15.956860 15.953422 15.957583 15.952976 15.957287 15.958723 15.958630 2.513784 2.638189 2.115406 1.716147 1.573241 1.488024 1.599607 1.614385 1.589508 1.889426 1.511634 1.476989 1.486698 1.376902 1.546170 1.287978 2.100780 1.411558 1.200052 1.190522 1.579728 1.260628 0.994118 1.225471 1.846842 1.438725 1.332188 1.512189 1.463074 1.250402 2.379620 1.147167 1.385368 1.384909 2.375092 1.918369 1.595693 1.446393 2.308780 1.938235 1.545513 1.566455 1.391501 1.722428 1.204772 1.521753 1.082113 1.354005 1.268798 1.237622 1.253629 1.530090 1.253964 1.214678 1.370110 1.184098 1.261047 1.379141 1.294771 1.133255 1.255733 1.572106 1.452883 1.808356 1.558254 1.526633 1.715770 1.486211 1.753514 1.526655 1.712217 1.643690 1.387326 1.576383 1.607712 1.601674 1.631969 1.940047 2.195166 1.822036 1.987760 1.780066 2.166185 1.857605 1.673142 2.185709 2.213709 2.615999 2.545523 1.856720 2.389171 1.726250 2.753445 2.148693 2.534075 2.215371 2.219411 2.539533 2.675007 2.324313 2.139430 2.253771 2.110695 2.050146 2.234700 2.259967 2.764334 2.435165 2.562754 2.697004 2.808663 2.882802 2.909778 3.001529 2.906688 2.918245 2.905495 2.990454 2.941932 2.682849 2.735430 2.805265 2.678152 2.611551 2.680320 2.707996 2.739259 2.731389 2.754797 2.777003 2.881096 3.082297 2.665363 2.740956 3.430581 2.846612 3.534126 4.023452 4.801231 5.080828 57.413127 57.404431 57.400529 57.410453 57.416433 57.400593 57.389875 57.375160 57.385988 57.395407 80.084666 80.052558 105.854553 105.844079 6.455060013803D+02 PT2435.600S 2017-11-20T16:00:18.000+01:00 Mulliken charges: 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.410245 -0.214226 -0.146531 -0.082692 0.067909 -0.520312 -0.419019 -0.405703 -0.464088 -0.003046 0.265849 -0.596508 -0.643423 0.211350 0.220141 0.213105 0.207260 0.206764 0.206870 0.208984 0.226902 0.221000 0.265488 0.244397 0.284295 0.257061 0.221063 0.377354 0.00000 -9.93881 -9.93625 -9.92724 -9.90888 -9.89744 -9.89362 -9.89173 -9.89166 -9.89052 -1.02802 -0.94867 -0.94658 -0.77158 -0.75062 -0.71869 -0.68289 -0.65313 -0.63212 -0.57460 -0.56059 -0.53688 -0.49971 -0.48319 -0.45741 -0.44929 -0.42721 -0.41280 -0.41122 -0.40457 -0.38523 -0.37782 -0.37622 -0.36765 -0.35153 -0.34677 -0.34448 -0.33935 -0.33380 -0.31081 -0.28741 -0.28303 -0.28118 -0.27698 -0.24725 -0.22175 -0.19970 -0.19572 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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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 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1.09520 0.93082 -0.01353 0.26558 0.28502 1.17428 0.81390 0.74411 0.44093 0.88622 0.90173 0.83577 -0.07477 -0.01750 0.20710 1.17425 0.81421 0.72079 0.65615 0.89031 0.87718 0.90953 0.13977 0.15457 0.18018 1.17431 0.81427 0.72304 0.63222 0.85395 0.89048 0.90438 0.07904 0.15485 0.18940 1.17431 0.81428 0.72287 0.62958 0.89209 0.85033 0.90761 0.16358 0.05821 0.18913 1.17424 0.81423 0.72304 0.63432 0.87061 0.89688 0.91410 0.12658 0.12885 0.17812 1.17435 0.81398 0.76088 0.38591 0.90849 0.84855 0.82572 -0.02217 0.08543 0.21600 1.17429 0.81403 0.74743 0.35337 0.91324 0.80942 0.86799 -0.06093 -0.04069 0.16596 1.17416 0.81418 0.72284 0.70551 0.88023 0.95612 0.88230 0.10252 0.20217 0.13562 1.17422 0.81440 0.73584 0.70793 0.88950 0.85242 0.96200 0.15084 0.14303 0.20882 1.17473 0.81390 0.81285 0.24233 0.78927 0.77812 0.83908 0.14143 0.06603 0.12906 0.51190 0.25776 0.51203 0.27608 0.51315 0.28156 0.51503 0.27937 0.51323 0.28185 0.51520 0.27785 0.51150 0.26038 0.51142 0.26826 0.50669 0.23635 0.50691 0.24806 0.50715 0.22817 0.50700 0.23162 0.51081 0.26303 0.47263 0.14768 Mulliken charges: 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.406576 -0.235016 -0.163726 -0.091695 0.088222 -0.516944 -0.415934 -0.401991 -0.460976 0.002864 0.255899 -0.575647 -0.639000 0.213197 0.230335 0.211890 0.205292 0.205605 0.204919 0.206948 0.228123 0.220325 0.256958 0.245032 0.264676 0.261374 0.226157 0.379691 0.00000 -2.55731119e-01 -8.31634826e-01 -4.81257236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6500 -2.1138 -1.2232 2.5272 -81.7938 -80.9138 -80.6659 -0.9417 2.4150 -4.7533 -0.6693 0.2107 0.4586 -0.9417 2.4150 -4.7533 29.2564 -3.4816 7.9489 -26.6903 -24.1047 -1.2911 -7.2230 -9.6609 6.6322 14.0207 -2596.1527 -1147.3443 -241.9725 186.9643 26.6516 55.8105 -41.6500 -3.3935 -24.7227 -563.0429 -443.3110 -221.8088 -56.5743 -37.1139 45.2742 0 -648.5853344 5.315E-9 1.981E-5 -0.4976091,0.1566683,0.3409408,-0.7001158,1.7954891,-3.5339472 C01 [X(C10H14N2O2)] -0.2557311 -0.8316348 -0.4812572 @ -0.000011274 0.000058705 0.000008748 0.000014716 0.000011555 -0.000007876 -0.000087362 0.000006179 -0.000023296 0.000051046 -0.000020237 0.000013238 -0.000017008 -0.000026900 0.000017431 0.000009735 0.000012377 0.000013266 0.000004451 0.000005418 -0.000001000 -0.000011556 0.000008952 -0.000000287 -0.000000878 -0.000019296 -0.000017103 -0.000000389 0.000043050 -0.000022211 0.000033373 0.000021386 0.000017191 -0.000015079 -0.000021124 -0.000017289 0.000012171 -0.000011420 -0.000017044 -0.000012040 -0.000068431 0.000046743 0.000001344 -0.000006049 -0.000000686 0.000001087 -0.000003995 -0.000000598 0.000004675 0.000002259 0.000004324 0.000004935 0.000001688 0.000001298 0.000002510 0.000000843 -0.000006008 0.000004622 0.000006812 -0.000002030 0.000004054 0.000008846 -0.000006152 0.000003382 0.000016181 -0.000003148 0.000002069 0.000005263 0.000006079 0.000000415 -0.000011501 -0.000009569 -0.000001263 -0.000004675 -0.000005784 -0.000016526 -0.000004252 0.000008104 0.000002769 0.000007454 -0.000000734 0.000016019 -0.000019086 0.000004392 180.11919999999992 AuxInfo=1/0/N:13,7,8,6,9,12,5,10,11,14,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NN2C3CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s8;s4s5s9;s3s5;s11;s3;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210809 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,7,8,6,9,12,5,10,11,14,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NN2C3CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s8;s4s5s9;s3s5;s11;s3;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22948.inp" -scrdir="/scratch/" chk=000210809-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 000210809 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000330 0.000075 0.082975 0.029539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.464701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.0430053805 168 392 168 52 52 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 28 28 28 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 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,7,8,6,9,12,5,10,11,14,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NN2C3CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s8;s4s5s9;s3s5;s11;s3;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323791 0.000000 4.318043 3.587259 0.000000 5.278359 4.788487 1.396030 0.000000 3.805821 4.364395 2.243726 2.319738 0.000000 3.902208 5.175336 3.733512 3.756492 1.511056 0.000000 5.114384 6.379376 4.649205 4.218387 2.508272 1.554558 0.000000 6.249749 7.116844 4.617372 3.800703 2.864904 2.571392 1.550955 0.000000 6.151066 6.516128 3.647246 2.543032 2.592967 3.108720 2.567785 1.552944 0.000000 4.993381 5.130992 2.181407 1.370283 1.429067 2.591820 2.864014 2.500143 1.507610 0.000000 3.264797 3.241087 1.391942 2.313275 1.407437 2.656797 3.878085 4.234971 3.712867 2.254860 0.000000 2.417873 2.480460 2.556085 3.752759 2.645201 3.371862 4.827308 5.470517 5.158808 3.744475 1.510426 0.000000 4.935743 3.502629 1.464832 2.468670 3.680177 5.137655 6.110466 6.043292 4.966864 3.574585 2.573864 3.138997 0.000000 1.400975 1.250824 3.302236 4.471533 3.496761 4.101213 5.409746 6.257725 5.878459 4.520162 2.498357 1.525527 3.659177 0.000000 3.096219 4.754230 4.168077 4.430487 2.171066 1.107244 2.197922 3.520850 4.020974 3.404488 2.935978 3.232928 5.467973 3.625456 0.000000 4.424883 5.736203 4.215203 4.315768 2.162557 1.110474 2.184639 2.935280 3.693637 3.217012 3.095975 3.599403 5.551683 4.587152 1.776747 0.000000 4.987628 6.226849 4.813391 4.352504 2.876104 2.187951 1.108683 2.178651 2.769557 3.100503 4.138040 5.086598 6.230356 5.374102 2.452695 3.085658 0.000000 5.650957 7.179070 5.664094 5.288267 3.456082 2.188948 1.106571 2.193607 3.523713 3.927981 4.777429 5.546834 7.120870 6.127963 2.593582 2.433729 1.781387 0.000000 6.603335 7.459608 4.788884 4.065442 3.096307 2.778534 2.181299 1.108701 2.188552 2.861752 4.369490 5.527285 6.170686 6.535364 3.832679 2.713519 3.091198 2.555854 0.000000 7.157447 8.085795 5.618212 4.680326 3.930174 3.525533 2.191412 1.106453 2.187405 3.450164 5.303229 6.543115 7.021634 7.251270 4.363049 3.874937 2.550451 2.481647 1.780930 0.000000 7.089393 7.253315 4.043479 2.777929 3.405641 4.030833 3.524123 2.204837 1.105739 2.160765 4.360903 5.840867 5.204398 6.680696 5.016266 4.432407 3.824259 4.370755 2.468683 2.597720 0.000000 6.335466 6.661852 4.100690 2.966973 3.203917 3.674929 2.922336 2.187590 1.109030 2.153104 4.250848 5.674091 5.343097 6.139604 4.395561 4.454069 2.690731 3.867024 3.090770 2.445934 1.774690 0.000000 2.462909 3.306323 3.408444 4.432515 2.814805 3.047540 4.593719 5.392157 5.394646 4.127184 2.141599 1.100948 4.150877 2.154612 2.798991 3.025201 4.990869 5.124190 5.341539 6.451483 6.119467 5.993165 0.000000 3.257916 2.691941 2.768225 4.095417 3.458463 4.316072 5.772433 6.251262 5.832029 4.363820 2.169874 1.103999 2.874797 2.137811 4.283616 4.393769 6.096700 6.499563 6.192008 7.346328 6.367534 6.412714 1.792135 0.000000 4.414623 2.614136 2.119261 3.276224 4.102317 5.456959 6.518641 6.677270 5.668749 4.237895 2.850255 2.983767 1.102840 3.072671 5.570443 5.939973 6.527275 7.506064 6.889977 7.660974 6.050245 5.933575 4.075596 2.699274 0.000000 5.804003 4.287894 2.076061 2.497185 4.276421 5.781176 6.544139 6.289336 5.015975 3.811072 3.403341 4.173253 1.099601 4.575924 6.190571 6.272496 6.581794 7.605867 6.486209 7.173395 5.104993 5.264844 5.180271 3.973606 1.799609 0.000000 5.462366 4.077316 2.133804 3.105302 4.162756 5.555908 6.630554 6.495168 5.521446 4.142571 3.019824 3.358792 1.106507 4.148100 5.944975 5.764479 6.906577 7.579787 6.438124 7.509672 5.640735 6.059048 4.253976 2.776949 1.802973 1.792716 0.000000 0.996351 2.402961 4.960254 5.889532 4.595962 4.703818 5.768302 6.939819 6.779555 5.670983 4.062818 3.286066 5.453761 1.970182 3.843341 5.318604 5.477552 6.298437 7.394344 7.785223 7.744389 6.825380 3.442384 4.031088 4.792912 6.238255 6.069150 0.000000 C10H14N2O2 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 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,7,8,6,9,12,5,10,11,14,4,3,1,2/CRV:7.3,8.3,9.3,10.3,11.2,14.1/rA:28OO1NN2C3CCCCC3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s6;s7;s8;s4s5s9;s3s5;s11;s3;s1s2s12;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0774034 0.4963157 0.3685812 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= 6328 NPrTT= 32214 LenC2= 5922 LenP2D= 20245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.85D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.274416386632 -648.217219625102 0.057196761530 -648.487018332825 -0.269798707722 -648.383365338608 0.103652994216 -648.555359018327 -0.171993679719 -648.583968752955 -0.028609734628 -648.585085809683 -0.001117056728 -648.585265221916 -0.000179412233 -648.585291767775 -0.000026545859 -648.585293294081 -0.000001526305 -648.585394276411 -0.000100982330 -648.585394526427 -0.000000250016 -648.585394492597 0.000000033829 -648.585394600168 -0.000000107571 -648.585394610683 -0.000000010515 -648.585394611184 -0.000000000501 -648.585394611340 -0.000000000156 -648.585394611357 -0.000000000017 -648.585394611 18 6.455057118015e+02 -3.323198518809e+03 1.124064407016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.03D+02 7.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 9.53D+01 2.75D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 1.79D-01 4.51D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 8.49D-05 9.77D-04. 49 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 7.42D-09 8.71D-06. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 7.68D-13 1.07D-07. 3 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.27D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.59D-15 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.918 6.306 129.884 3.803 -3.425 88.642 242.962 16.679 239.312 7.254 -19.484 155.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1333.900S 2017-11-20T16:06:49.000+01:00 -18.82291 -18.77868 -14.06227 -14.00309 -10.05112 -9.93879 -9.93625 -9.92723 -9.90887 -9.89745 -9.89361 -9.89172 -9.89167 -9.89053 -1.02804 -0.94868 -0.94658 -0.77158 -0.75062 -0.71869 -0.68289 -0.65313 -0.63211 -0.57461 -0.56059 -0.53688 -0.49970 -0.48318 -0.45742 -0.44929 -0.42722 -0.41280 -0.41123 -0.40457 -0.38524 -0.37782 -0.37622 -0.36764 -0.35153 -0.34676 -0.34448 -0.33935 -0.33379 -0.31081 -0.28743 -0.28303 -0.28118 -0.27698 -0.24725 -0.22174 -0.19969 -0.19571 -0.06502 -0.01556 0.02656 0.03562 0.08101 0.08875 0.09600 0.10513 0.10840 0.11641 0.12014 0.12409 0.13808 0.14684 0.15524 0.16199 0.16779 0.17022 0.17835 0.18451 0.18742 0.19465 0.19910 0.21035 0.21846 0.22687 0.23334 0.23674 0.24906 0.26128 0.26720 0.27279 0.28329 0.29704 0.30652 0.30828 0.32077 0.33118 0.33992 0.34851 0.35766 0.37115 0.38674 0.38907 0.39735 0.40358 0.41388 0.42178 0.43275 0.45864 0.46902 0.47416 0.48480 0.50136 0.51272 0.52352 0.52844 0.54638 0.55331 0.58513 0.59739 0.62954 0.63528 0.66845 0.68426 0.68849 0.70561 0.71978 0.74742 0.77089 0.77682 0.80010 0.83763 0.87412 0.90116 0.91344 0.92119 0.96117 0.96771 0.98193 1.01953 1.03467 1.05661 1.06637 1.09915 1.11011 1.11952 1.12926 1.14781 1.16185 1.16817 1.17645 1.19335 1.23204 1.27780 1.31993 1.38552 1.43368 1.45710 1.52447 1.59334 1.66526 22.33343 22.44953 22.54776 22.56306 22.60673 22.61772 22.63730 22.67677 22.69765 22.79329 31.48123 31.57100 41.43634 41.50794 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 22 23 24 25 26 27 28 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.406526 -0.234946 -0.163703 -0.091719 0.088058 -0.516727 -0.416149 -0.402013 -0.460950 0.002823 0.255966 -0.575627 -0.638983 0.213042 0.230335 0.211879 0.205367 0.205638 0.204948 0.206964 0.228120 0.220326 0.256959 0.245020 0.264687 0.261359 0.226144 0.379708 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 N N C C C C C C C C C C -0.026817 -0.234946 -0.163703 -0.091719 0.088058 -0.074513 -0.005144 0.009898 -0.012503 0.002823 0.255966 -0.073648 0.113207 0.213042 0.00000 1.62484181e-01 -8.65056297e-01 4.63193404e-01 1.49918254e+02 6.30581521e+00 1.29883851e+02 3.80289865e+00 -3.42505604e+00 8.86420707e+01 -9.5514 -3.2750 -0.0006 -0.0002 0.0003 15.4936 35.0051 49.7766 75.8318 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 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