Gaussian 09 GINC-KIMIK2032 CBGUSER 000202794 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:10,7,9,8,5,4,3,6,2,1/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;s3;s5;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32636.inp" -scrdir="/scratch/" chk=000202794.chk nprocshared=4 mem=7GB #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 000202794 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 25 29 30 4 5 7 11 6 12 13 8 14 15 9 16 17 18 19 10 20 21 22 23 24 26 27 28 1.4514 1.5139 1.04 1.0271 1.0287 1.544 1.5429 1.534 1.119 1.5428 1.1067 1.1081 1.5344 1.1098 1.1057 1.5348 1.1252 1.0953 1.0949 1.0961 1.5273 1.1079 1.108 1.0942 1.0977 1.0948 1.0957 1.0956 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 2 2 6 1 1 29 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 8 8 14 1 1 1 4 4 9 3 3 3 17 17 18 5 5 5 10 10 20 6 6 6 22 22 23 8 8 8 26 26 27 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 6 25 25 29 30 30 5 7 11 7 11 11 6 12 13 12 13 13 8 14 15 14 15 15 4 9 16 9 16 16 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 110.0722 105.6705 108.3793 107.9234 106.2943 104.5925 110.6325 109.6677 108.6166 111.2189 108.4406 108.1854 113.1402 109.5472 109.9511 109.3302 109.6472 104.8966 112.3646 109.3411 110.0271 109.2574 109.9762 105.6485 109.1883 107.8474 111.4385 110.6398 108.8255 108.9045 111.7556 111.5629 111.1528 107.5532 107.1661 107.4149 111.6921 109.9138 109.8194 109.6929 109.6595 105.8979 111.4126 111.1411 111.6085 107.9627 107.6005 106.902 111.6438 111.1665 111.5759 107.4598 107.395 107.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 25 25 2 2 2 25 25 25 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 2 2 2 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 29 30 29 30 4 9 16 4 9 16 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 17 18 19 17 18 19 17 18 19 1 9 16 1 9 16 1 9 16 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 59.2154 170.9569 176.0335 -72.225 150.242 -89.4832 29.9957 35.1272 155.402 -85.1191 -69.5244 52.7329 167.5106 167.4322 -70.3105 44.4672 49.3896 171.647 -73.5753 165.5913 44.0988 -71.5091 -72.2698 166.2377 50.6298 46.5707 -74.9218 169.4703 59.6659 -60.7891 179.3454 -63.0304 176.5146 56.6491 177.9762 57.5212 -62.3443 -76.7527 164.7021 45.0854 160.8689 42.3236 -77.2931 46.3804 -72.1648 168.2185 -179.6385 58.3675 -57.7524 -58.0982 179.9078 63.7879 57.4333 -64.5607 179.3193 -175.8558 -55.4043 63.8342 -56.4987 63.9528 -176.8086 63.0705 -176.478 -57.2395 -59.9488 -179.9353 60.2356 62.1722 -57.8142 -177.6434 178.0731 58.0866 -61.7425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4831 LenP2D= 16399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00176 0.00254 0.00310 0.00326 0.00368 0.00389 0.00560 0.01007 0.02041 0.03161 0.03315 0.03522 0.03539 0.03681 0.04235 0.04600 0.04744 0.04793 0.04978 0.05030 0.05183 0.05376 0.05478 0.05494 0.05558 0.05566 0.05597 0.06069 0.08351 0.08781 0.08848 0.12195 0.12281 0.12399 0.12585 0.14829 0.15005 0.15705 0.15973 0.16003 0.16009 0.16015 0.16030 0.16103 0.16171 0.16272 0.16813 0.17539 0.18133 0.19008 0.21554 0.22500 0.23365 0.24299 0.28213 0.28767 0.29154 0.29493 0.29655 0.30038 0.30897 0.31610 0.31738 0.32613 0.32752 0.32835 0.32875 0.32985 0.33172 0.34015 0.34053 0.34123 0.34177 0.34194 0.34225 0.34275 0.34520 0.34856 0.36759 0.41915 0.42479 0.43411 0.48396 RFO step: Lambda=-6.15855860D-09. 1 2 3 0.00233299 0.00000238 0.00000000 0.00000151 0.00000002 0.00000002 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 A54 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 2.71044 2.82334 1.94359 1.95395 1.93482 2.94304 2.93645 2.92546 2.10404 2.92758 2.09540 2.09631 2.92253 2.09686 2.10031 2.91311 2.12016 2.09298 2.08976 2.08726 2.91851 2.09312 2.09687 2.08940 2.08837 2.08987 2.09105 2.08926 2.09118 2.03341 1.89786 1.95309 2.00376 1.94720 1.96602 1.94244 1.91603 1.89886 1.94889 1.87593 1.87954 2.02351 1.89193 1.91341 1.89714 1.87057 1.86073 2.00504 1.90793 1.89547 1.88874 1.90757 1.85317 1.89454 1.91684 1.92147 1.94632 1.90214 1.88261 1.92706 1.93765 1.95481 1.87949 1.88208 1.87997 1.96448 1.91991 1.90396 1.90514 1.91098 1.85622 1.93434 1.92051 1.93789 1.89946 1.88309 1.88726 1.93697 1.94643 1.93780 1.88098 1.87741 1.88142 -0.66389 1.59980 1.56220 -2.45730 2.88406 -1.26713 0.80333 0.68535 2.81735 -1.39537 -1.28401 0.85426 2.87902 2.83253 -1.31239 0.71238 0.77977 2.91804 -1.34038 2.95966 0.83296 -1.18179 -1.17559 2.98090 0.96614 0.88212 -1.24458 3.02385 1.05873 -1.02447 -3.12677 -1.10416 3.09583 0.99353 3.12349 1.04029 -1.06201 -1.29186 2.87737 0.80096 2.85580 0.74185 -1.33457 0.85099 -1.26296 2.94381 -3.08719 1.06738 -0.96242 -0.95012 -3.07874 1.17465 1.06077 -1.06785 -3.09765 3.06263 -1.11880 0.96999 -1.11965 0.98210 3.07089 0.96836 3.07011 -1.12428 -1.04315 -3.14059 1.04403 1.09381 -1.00363 -3.10220 3.11925 1.02181 -1.07675 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 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-0.00025 -0.00023 -0.00022 -0.00021 -0.00020 -0.00020 -0.00019 -0.00029 -0.00028 -0.00029 -0.00033 -0.00033 -0.00034 -0.00026 -0.00025 -0.00026 0.00016 0.00016 0.00016 0.00015 0.00015 0.00014 0.00015 0.00015 0.00014 2.71041 2.82341 1.94361 1.95394 1.93481 2.94305 2.93645 2.92545 2.10404 2.92754 2.09538 2.09631 2.92253 2.09687 2.10031 2.91309 2.12016 2.09298 2.08976 2.08727 2.91852 2.09313 2.09686 2.08941 2.08836 2.08988 2.09105 2.08926 2.09119 2.03338 1.89791 1.95306 2.00382 1.94724 1.96609 1.94230 1.91619 1.89883 1.94885 1.87591 1.87963 2.02325 1.89197 1.91355 1.89724 1.87057 1.86073 2.00507 1.90791 1.89543 1.88879 1.90754 1.85318 1.89442 1.91684 1.92141 1.94648 1.90208 1.88269 1.92706 1.93766 1.95481 1.87948 1.88207 1.87998 1.96447 1.91990 1.90397 1.90514 1.91099 1.85622 1.93437 1.92052 1.93786 1.89945 1.88309 1.88725 1.93697 1.94643 1.93781 1.88098 1.87740 1.88143 -0.66387 1.60001 1.56219 -2.45711 2.88356 -1.26750 0.80302 0.68484 2.81697 -1.39570 -1.28578 0.85247 2.87733 2.83079 -1.31414 0.71072 0.77786 2.91611 -1.34221 2.95943 0.83266 -1.18206 -1.17574 2.98067 0.96594 0.88204 -1.24473 3.02373 1.05826 -1.02493 -3.12726 -1.10453 3.09546 0.99314 3.12311 1.03992 -1.06240 -1.29367 2.87555 0.79897 2.85405 0.74008 -1.33650 0.84919 -1.26478 2.94183 -3.08745 1.06713 -0.96267 -0.95034 -3.07895 1.17443 1.06057 -1.06804 -3.09784 3.06234 -1.11908 0.96969 -1.11998 0.98178 3.07055 0.96810 3.06987 -1.12455 -1.04299 -3.14043 1.04418 1.09395 -1.00348 -3.10206 3.11940 1.02196 -1.07661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.008433 0.002333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.732048e-08 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 25 29 30 4 5 7 11 6 12 13 8 14 15 9 16 17 18 19 10 20 21 22 23 24 26 27 28 1.4343 1.494 1.0285 1.034 1.0239 1.5574 1.5539 1.5481 1.1134 1.5492 1.1088 1.1093 1.5465 1.1096 1.1114 1.5416 1.1219 1.1076 1.1059 1.1045 1.5444 1.1076 1.1096 1.1057 1.1051 1.1059 1.1065 1.1056 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 2 2 6 1 1 29 4 4 4 5 5 7 3 3 3 6 6 12 3 3 3 8 8 14 1 1 1 4 4 9 3 3 3 17 17 18 5 5 5 10 10 20 6 6 6 22 22 23 8 8 8 26 26 27 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 6 25 25 29 30 30 5 7 11 7 11 11 6 12 13 12 13 13 8 14 15 14 15 15 4 9 16 9 16 16 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 26 27 28 27 28 28 116.506 108.7396 111.9039 114.8071 111.5661 112.6444 111.2939 109.7805 108.7969 111.6629 107.4828 107.69 115.9386 108.3998 109.6303 108.698 107.1757 106.6119 114.8801 109.3163 108.6026 108.217 109.2954 106.179 108.5489 109.8267 110.0921 111.5157 108.9844 107.8654 110.4123 111.0191 112.0025 107.6869 107.8353 107.7142 112.5563 110.0026 109.0891 109.1563 109.4911 106.3538 110.8297 110.0372 111.0327 108.8312 107.893 108.1319 110.9804 111.5223 111.028 107.7722 107.5674 107.7976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 25 25 2 2 2 25 25 25 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 4 4 4 16 16 16 5 5 5 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 2 2 2 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 29 30 29 30 4 9 16 4 9 16 6 12 13 6 12 13 6 12 13 8 14 15 8 14 15 8 14 15 17 18 19 17 18 19 17 18 19 1 9 16 1 9 16 1 9 16 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 -38.0381 91.6617 89.5075 -140.7927 165.2442 -72.601 46.0277 39.2676 161.4224 -79.9489 -73.5686 48.9453 164.9556 162.292 -75.1941 40.8162 44.6774 167.1913 -76.7984 169.576 47.7251 -67.7117 -67.3563 170.7928 55.356 50.5417 -71.3092 173.2539 60.6609 -58.6977 -179.1505 -63.2635 177.3779 56.9251 178.9629 59.6043 -60.8485 -74.0181 164.8614 45.8914 163.6254 42.505 -76.465 48.7584 -72.3621 168.6679 -176.883 61.1561 -55.1429 -54.4377 -176.3986 67.3024 60.7778 -61.1831 -177.4821 175.4758 -64.1026 55.5762 -64.1513 56.2704 175.9491 55.483 175.9046 -64.4166 -59.7683 -179.9428 59.8183 62.6706 -57.5038 -177.7428 178.72 58.5456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 124.099 AuxInfo=1/0/N:10,7,9,8,5,4,3,6,2,1/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;s3;s5;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451355 0.000000 3.183857 4.163804 0.000000 2.491436 3.711565 1.544011 0.000000 4.059593 4.678342 1.542886 2.538372 0.000000 1.513853 2.430292 2.576128 1.542797 3.149907 0.000000 4.402294 5.529756 1.534030 2.516260 2.539097 3.900067 0.000000 5.014144 5.402223 2.556661 3.899551 1.534411 4.415198 3.164715 0.000000 2.464028 3.180987 3.905330 2.530813 4.379004 1.534767 5.046432 5.767661 0.000000 6.144509 6.325121 3.913306 5.058568 2.533656 5.391690 4.530857 1.527287 6.589134 0.000000 2.800204 3.617189 1.119045 2.177013 2.173718 2.732481 2.162641 2.687611 4.221217 4.134513 0.000000 3.427538 4.569373 2.179929 1.106667 2.718528 2.176062 2.840227 4.214981 2.634112 5.169798 3.092012 0.000000 2.626200 4.040460 2.186226 1.108141 3.490987 2.181250 2.640074 4.729039 2.875344 6.005199 2.603933 1.755908 0.000000 3.712765 4.085675 2.178598 2.652512 1.109783 2.697533 3.482797 2.170089 3.829900 2.759724 2.602441 2.828089 3.729895 0.000000 4.835635 5.559105 2.184399 2.879983 1.105719 3.703057 2.715491 2.176297 4.666896 2.764071 3.090754 2.623402 3.797204 1.765282 0.000000 2.191584 2.520767 2.707076 2.183269 2.709395 1.125209 4.193397 3.863965 2.177298 4.612114 2.848098 2.626485 3.096932 1.929346 3.330686 0.000000 5.039253 6.219390 2.190554 2.775750 2.831707 4.271118 1.095317 3.638108 5.180684 4.782626 3.093155 2.658676 2.921738 3.761792 2.560440 4.561766 0.000000 4.367003 5.610598 2.187861 2.781763 3.500532 4.144612 1.094928 4.113997 5.211601 5.547884 2.495776 3.254058 2.452766 4.334255 3.754779 4.672500 1.766912 0.000000 5.139222 6.118421 2.183638 3.482830 2.772571 4.735359 1.096120 2.829874 5.994187 4.171212 2.521787 3.825431 3.684006 3.831369 2.990518 4.860594 1.763489 1.765996 0.000000 5.610324 6.163533 2.793920 4.275375 2.177104 5.078470 2.825303 1.107863 6.438529 2.168021 2.965033 4.565152 4.931534 3.090867 2.544952 4.709497 3.282232 3.748909 2.155293 0.000000 4.671304 4.870264 2.787639 4.119173 2.175979 4.390918 3.571005 1.107977 5.849956 2.167679 2.453465 4.678032 4.874774 2.529831 3.093024 3.838853 4.285496 4.331302 3.228902 1.768460 0.000000 3.434219 4.138305 4.116887 2.763956 4.347275 2.186103 5.154220 5.822675 1.094221 6.487787 4.674632 2.410964 3.246076 3.804236 4.381061 2.544245 5.069332 5.454034 6.108909 6.482538 6.096388 0.000000 2.680249 3.617280 4.312900 2.820945 5.073539 2.185362 5.232909 6.469963 1.097736 7.428809 4.598415 2.960067 2.728538 4.693624 5.336197 3.102465 5.351679 5.180635 6.252713 7.019444 6.534697 1.772913 0.000000 2.754642 2.971432 4.732543 3.494860 5.061229 2.188963 5.993904 6.348039 1.094772 7.051335 4.897290 3.665969 3.871901 4.333076 5.431184 2.509582 6.195410 6.175205 6.884707 7.128119 6.320644 1.766436 1.761348 0.000000 1.040004 2.000859 2.730101 2.502385 3.785646 2.089546 3.817368 4.530476 3.328119 5.805897 2.071724 3.584194 2.548324 3.677135 4.659850 2.640325 4.620208 3.711997 4.432257 4.996196 4.092021 4.192432 3.494140 3.752343 0.000000 6.719014 7.033810 4.242340 5.281677 2.803309 5.775676 4.660290 2.183491 6.831824 1.095705 4.708639 5.168787 6.229443 3.124301 2.580490 5.044571 4.660118 5.738859 4.336143 2.538756 3.091801 6.561678 7.658361 7.367847 6.441522 0.000000 6.927593 7.020098 4.726815 5.992411 3.491490 6.322893 5.207778 2.177496 7.586804 1.095649 4.788426 6.181488 6.882687 3.768604 3.774669 5.548239 5.536404 6.175599 4.655260 2.503842 2.505101 7.543342 8.411986 8.018448 6.493993 1.766751 0.000000 5.959760 5.936121 4.239127 5.158438 2.804687 5.184992 5.146166 2.182918 6.284588 1.096062 4.404599 5.271825 6.186297 2.575279 3.125039 4.247683 5.413875 6.134430 4.956372 3.091650 2.534730 6.185420 7.220420 6.594642 5.769785 1.766350 1.766045 0.000000 2.019617 1.027095 4.776880 4.085030 5.157969 2.604766 6.183821 6.016072 2.862167 6.798573 4.408787 4.767246 4.456376 4.416333 5.926294 2.639081 6.751608 6.307355 6.851046 6.849432 5.586438 3.789884 3.363124 2.323845 2.847083 7.434128 7.559354 6.293337 0.000000 2.000630 1.028726 4.865157 4.453964 5.529172 3.297790 6.113567 6.144832 3.948524 7.135299 4.176897 5.381845 4.585866 5.026187 6.449802 3.526480 6.880914 6.045851 6.667502 6.831842 5.503335 4.977812 4.171186 3.693593 2.336237 7.899500 7.751982 6.785524 1.626531 0.000000 1.6088691 0.6192231 0.5483878 -9.88203 -9.87923 -9.87325 -9.87172 -9.87146 -0.87285 -0.74687 -0.71546 -0.67983 -0.64758 -0.60799 -0.60153 -0.52846 -0.51670 -0.49539 -0.44914 -0.43066 -0.41220 -0.39083 -0.38642 -0.38130 -0.36045 -0.34606 -0.34500 -0.33096 -0.32796 -0.31436 -0.30819 -0.30549 -0.29176 -0.28058 -0.27493 -0.26426 -0.25667 -0.24960 -0.12687 0.06534 0.07007 0.09074 0.09662 0.10027 0.11325 0.11797 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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|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|29 H 1S|2S|30 H 1S|2S 1.15961 0.83067 0.85649 0.82601 1.13544 0.89335 0.92829 0.37792 0.16345 0.17935 1.15957 0.83080 0.86326 0.81914 1.13783 0.90055 0.96018 0.45608 0.24047 0.17022 1.17433 0.81410 0.72345 0.55116 0.86207 0.87174 0.88025 -0.00741 0.00737 0.08440 1.17429 0.81413 0.72156 0.66218 0.87375 0.87579 0.91402 0.10442 0.14306 0.22653 1.17430 0.81419 0.72519 0.61748 0.88211 0.90118 0.87704 0.09325 0.15401 0.13892 1.17441 0.81408 0.73397 0.55690 0.87691 0.90670 0.78603 0.06561 0.10407 -0.00552 1.17422 0.81427 0.72558 0.69733 0.91542 0.88615 0.92038 0.22041 0.17028 0.23836 1.17428 0.81427 0.72485 0.59969 0.88150 0.89692 0.88441 0.10755 0.13882 0.14319 1.17424 0.81425 0.72947 0.66917 0.89435 0.91825 0.90641 0.17438 0.22946 0.20109 1.17423 0.81433 0.72614 0.67520 0.91058 0.90856 0.90016 0.20844 0.20431 0.18970 0.51487 0.31730 0.51346 0.29067 0.51217 0.26830 0.51560 0.28919 0.51471 0.29657 0.51056 0.29363 0.51508 0.27271 0.51589 0.26580 0.51628 0.26463 0.51610 0.28640 0.51433 0.28475 0.51487 0.27675 0.51122 0.25507 0.51769 0.28200 0.50744 0.22975 0.51527 0.27205 0.51570 0.26607 0.51483 0.27004 0.50883 0.21673 0.50889 0.22654 0.1397 -0.2409 0.0947 0.2942 -64.2416 -67.6274 -63.2192 4.1915 0.0352 -0.6798 0.7878 -2.5980 1.8102 4.1915 0.0352 -0.6798 28.2804 -9.4797 -10.9194 13.8813 19.0416 -3.9877 11.1677 1.1455 1.5196 -2.9494 -2032.7498 -710.3113 -371.0099 87.8455 51.0006 7.1910 -7.3375 28.2879 -30.9512 -420.0919 -399.9405 -173.0036 -34.5587 9.8633 19.7127 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 0 0 124.099 AuxInfo=1/0/N:10,7,9,8,5,4,3,6,2,1/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;s3;s5;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434305 0.000000 3.193141 4.390887 0.000000 2.470796 3.788368 1.557391 0.000000 4.138003 5.067137 1.553902 2.568610 0.000000 1.494049 2.490411 2.633666 1.549207 3.276000 0.000000 4.370869 5.680358 1.548086 2.540446 2.566553 3.942234 0.000000 5.186180 5.958715 2.613144 3.968899 1.546538 4.603036 3.192252 0.000000 2.484131 3.114012 3.963865 2.555030 4.497960 1.541551 5.093441 5.938080 0.000000 6.311061 6.905076 3.979443 5.126989 2.570874 5.573041 4.608014 1.544411 6.756423 0.000000 2.816742 3.864816 1.113408 2.186913 2.166521 2.773306 2.164201 2.765721 4.270670 4.200458 0.000000 3.410038 4.634385 2.178338 1.108836 2.703977 2.175076 2.890836 4.217669 2.653321 5.171729 3.084833 0.000000 2.585054 4.007315 2.194733 1.109318 3.511628 2.155370 2.632851 4.792723 2.867590 6.071027 2.634075 1.778600 0.000000 3.825992 4.519779 2.187817 2.709351 1.109612 2.867810 3.514679 2.167015 4.009333 2.752452 2.568764 2.844557 3.783011 0.000000 4.860192 5.870091 2.179857 2.859465 1.111437 3.769757 2.757988 2.182439 4.720206 2.820453 3.080581 2.552675 3.762926 1.775895 0.000000 2.154670 2.688494 2.784734 2.188526 2.886588 1.121941 4.279451 4.105212 2.167096 4.847561 2.881112 2.618867 3.078851 2.150438 3.461869 0.000000 5.010325 6.359530 2.195281 2.791600 2.846795 4.312477 1.107557 3.626979 5.223505 4.832297 3.093483 2.706230 2.898391 3.800527 2.583362 4.656050 0.000000 4.277118 5.635402 2.201720 2.784065 3.531520 4.130526 1.105854 4.171724 5.202197 5.643784 2.509003 3.300130 2.422991 4.363413 3.790857 4.699304 1.787127 0.000000 5.127664 6.335879 2.213094 3.520304 2.819385 4.803797 1.104532 2.866077 6.065108 4.276301 2.531138 3.882778 3.688444 3.867128 3.080246 4.982443 1.787747 1.784994 0.000000 5.792874 6.705907 2.882190 4.354128 2.188728 5.262584 2.880028 1.107631 6.592450 2.175944 3.110559 4.567041 5.008030 3.089865 2.527360 4.942535 3.257175 3.855289 2.238774 0.000000 4.891840 5.508585 2.822589 4.201886 2.178406 4.613901 3.538803 1.109613 6.067532 2.181750 2.516023 4.699626 4.953073 2.539380 3.095336 4.107263 4.234456 4.333162 3.165179 1.774882 0.000000 3.449616 4.077015 4.204255 2.847960 4.444529 2.193409 5.285786 5.940920 1.105665 6.578750 4.730069 2.506997 3.341142 3.924441 4.431888 2.480123 5.212820 5.556077 6.251588 6.599727 6.249117 0.000000 2.769242 3.565044 4.299262 2.772251 5.105147 2.182904 5.169438 6.564167 1.105118 7.519764 4.626563 2.875290 2.648320 4.807913 5.268032 3.091489 5.251056 5.070781 6.214607 7.085135 6.701755 1.797940 0.000000 2.716551 2.801975 4.807506 3.520507 5.251677 2.196166 6.044467 6.600987 1.105914 7.328335 4.940046 3.715760 3.830131 4.599747 5.574583 2.542506 6.259999 6.136596 6.966535 7.354189 6.613918 1.787990 1.790257 0.000000 1.028501 2.015664 2.780711 2.552873 3.861722 2.106295 3.843437 4.690995 3.376371 5.945761 2.119387 3.632350 2.615701 3.746714 4.706316 2.606089 4.656270 3.703841 4.459351 5.201162 4.272920 4.249867 3.608827 3.720475 0.000000 6.841641 7.539911 4.309005 5.325002 2.835794 5.912044 4.772163 2.198500 6.941092 1.106538 4.776684 5.141050 6.271169 3.101293 2.632954 5.235366 4.739725 5.865958 4.503713 2.545258 3.108460 6.602413 7.672768 7.591741 6.562443 0.000000 7.136035 7.669951 4.808280 6.079681 3.536051 6.533349 5.282283 2.204622 7.782119 1.105589 4.885190 6.196488 6.968167 3.776688 3.831413 5.811780 5.574246 6.279343 4.750262 2.519613 2.532337 7.654596 8.535399 8.325646 6.671490 1.787060 0.000000 6.104229 6.502015 4.278221 5.213022 2.836945 5.352644 5.205598 2.199155 6.456562 1.106607 4.417460 5.273514 6.239076 2.561816 3.195107 4.463706 5.469580 6.199511 5.035226 3.103908 2.545674 6.265570 7.332941 6.887390 5.859055 1.785548 1.787404 0.000000 2.090654 1.033988 4.508120 4.051321 4.864808 2.667880 5.937791 5.669545 3.331820 6.422074 4.009191 4.795479 4.517566 4.141844 5.687931 2.419696 6.591052 6.074386 6.519045 6.538001 5.212049 4.107087 4.042210 2.926855 2.578271 7.083455 7.173586 5.884129 0.000000 2.045756 1.023863 5.182712 4.344998 5.905355 2.984250 6.415460 6.899571 3.112322 7.824547 4.754404 5.093002 4.430370 5.333236 6.618764 3.323981 7.018735 6.288007 7.155317 7.638329 6.503137 4.122034 3.406681 2.547484 2.806551 8.403201 8.627913 7.391560 1.712489 0.000000 1.6837514 0.5673648 0.5159145 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4802 LenP2D= 16280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.59D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.397848584018 -425.494575577253 -0.096726993234 -425.704122727909 -0.209547150657 -425.703945553237 0.000177174673 -425.705395240209 -0.001449686972 -425.705416491530 -0.000021251321 -425.705420430810 -0.000003939279 -425.705343146089 0.000077284720 -425.705343372559 -0.000000226470 -425.705343385286 -0.000000012727 -425.705343429229 -0.000000043943 -425.705343430055 -0.000000000826 -425.705343430139 -0.000000000084 -425.705343430135 0.000000000005 -425.705343430 14 4.237037436655e+02 -2.140492691865e+03 7.151788935680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.49599845e-02 -9.47906161e-02 3.72524828e-02 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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012943216 -0.029686970 0.006490286 0.003681529 0.028132203 -0.004973853 0.003247872 -0.003327750 0.002454961 0.002090087 0.000450959 -0.002391551 0.002941841 0.004085689 -0.004307893 0.006744411 -0.004100285 -0.004275638 -0.003563654 0.001486077 -0.004553924 -0.001574161 -0.000542551 -0.000723358 0.001841735 0.000908876 0.000614111 -0.004588879 0.003061912 -0.001348095 -0.001398517 -0.001127160 0.003721713 -0.001770324 0.001564722 0.001875221 0.002578931 0.001364897 -0.002136802 -0.002770132 0.000750857 -0.001106930 -0.001343806 -0.003366794 0.000962537 0.004968458 -0.002448470 -0.006008842 0.000251904 -0.003331371 0.007117420 0.004112573 -0.003655480 -0.004890723 -0.005393813 0.000046380 -0.002962571 -0.000622849 0.000147843 0.000652964 0.001531064 0.000349301 0.000059425 -0.003342817 -0.000684424 0.007322619 0.000546960 -0.003598295 -0.003740188 0.004645134 0.006571255 0.001780328 0.000801591 0.002292180 0.004325170 -0.001994466 -0.004586329 0.004981937 -0.005782777 0.003315591 -0.002379589 0.004515288 0.004449111 0.002251466 0.001779053 -0.000187745 0.007149673 0.000810980 0.001665770 -0.005959871 0.029686970 0.005646180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.720269564245 -425.720293345448 -0.000023781203 -425.720293140106 0.000000205342 -425.720293521067 -0.000000380961 -425.720293524755 -0.000000003688 -425.720293525576 -0.000000000821 -425.720293525597 -0.000000000021 -425.720293525602 -0.000000000004 -425.720293526 8 4.233776506933e+02 -2.126732059662e+03 7.084052563562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 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 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 -13.995570 -13.990093 -9.921883 -9.900147 -9.888537 -9.886906 -9.886037 -9.880169 -9.878909 -9.876870 -0.866618 -0.743242 -0.713274 -0.678700 -0.646297 -0.606665 -0.602301 -0.532734 -0.516363 -0.495761 -0.442587 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 29 H 1S 2S 30 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|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|29 H 1S|2S|30 H 1S|2S 1.15945 0.83093 0.84163 0.78025 1.06936 0.99303 0.93771 0.28175 0.27594 0.13532 1.15936 0.83116 0.84194 0.74948 0.93891 0.86600 1.23963 0.19292 0.17151 0.57398 1.17435 0.81411 0.72338 0.56016 0.85597 0.86781 0.87866 0.00246 0.01440 0.08867 1.17431 0.81413 0.72224 0.66096 0.86764 0.87514 0.91425 0.08324 0.14258 0.20376 1.17433 0.81420 0.72504 0.62102 0.87211 0.90054 0.87557 0.08964 0.15866 0.14491 1.17443 0.81409 0.73533 0.54130 0.87519 0.89650 0.79485 0.06980 0.14925 -0.00154 1.17426 0.81430 0.72424 0.70679 0.91126 0.87771 0.91364 0.22396 0.16884 0.23308 1.17430 0.81428 0.72429 0.60788 0.87452 0.89507 0.88194 0.10663 0.14653 0.14146 1.17426 0.81429 0.72733 0.67571 0.88804 0.91790 0.89781 0.17252 0.22942 0.19986 1.17426 0.81436 0.72460 0.68661 0.90511 0.90022 0.89327 0.20783 0.20118 0.18872 0.51722 0.31833 0.51209 0.30036 0.51066 0.27394 0.51521 0.29377 0.51252 0.30171 0.51557 0.30692 0.51030 0.28287 0.51138 0.27120 0.51268 0.26858 0.51560 0.28158 0.51378 0.29309 0.51030 0.28443 0.50885 0.26580 0.51089 0.28478 0.50699 0.22501 0.51084 0.27828 0.51134 0.27219 0.51093 0.28110 0.50122 0.24794 0.50269 0.20512 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 29 30 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.305370 -0.564877 0.020037 -0.458240 -0.376022 -0.049198 -0.748069 -0.366896 -0.697146 -0.696167 0.164448 0.187543 0.215403 0.191020 0.185770 0.177514 0.206826 0.217419 0.218740 0.202823 0.193125 0.205275 0.225347 0.204331 0.268006 0.210880 0.216468 0.207971 0.250843 0.292196 0.00000 -3.38158147e-01 1.46370878e-01 5.88963095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8595 0.3720 1.4970 1.7658 -66.7341 -64.8055 -69.8817 2.1621 5.2286 1.6973 0.4063 2.3349 -2.7413 2.1621 5.2286 1.6973 23.2256 3.8127 11.2268 10.0646 8.7698 11.5188 -9.8237 -9.9665 5.9634 7.4887 -2160.5729 -633.8796 -426.4120 56.0220 110.6109 10.2505 -13.0635 113.4642 -5.9307 -470.1440 -491.3561 -192.6427 -2.7719 40.5439 -17.5414 0 -425.7202935 6.874E-9 3.965E-6 0.3021072,1.7359701,-2.0380773,1.6074892,3.8873173,1.2619139 C01 [X(C8H20N2)] -0.3381581 0.1463709 0.5889631 @ 0.000005848 0.000000667 -0.000008791 0.000000382 -0.000000139 0.000015023 0.000005634 -0.000000186 0.000001730 0.000003270 0.000000269 -0.000003428 -0.000001885 -0.000000150 0.000002460 -0.000002475 0.000008783 0.000010161 0.000000986 0.000000584 0.000005118 0.000001977 0.000000446 0.000000980 0.000003386 -0.000003373 -0.000002523 -0.000002941 0.000000824 0.000000373 -0.000004145 0.000003150 0.000003331 0.000000765 0.000005009 0.000004874 -0.000001019 0.000001963 0.000000641 -0.000003374 -0.000002411 -0.000002372 0.000001733 0.000002531 0.000001306 0.000000997 -0.000004206 -0.000007033 -0.000001427 0.000000228 0.000003585 -0.000000856 -0.000002645 0.000003354 -0.000002315 -0.000000749 0.000003021 -0.000000387 -0.000001329 -0.000000147 -0.000001266 -0.000000176 -0.000001410 0.000002507 0.000000428 0.000002900 -0.000003681 -0.000000248 0.000001063 -0.000002222 0.000001727 -0.000003757 0.000002593 -0.000006763 -0.000004957 0.000002200 0.000003384 -0.000001373 -0.000000101 0.000002215 -0.000001390 0.000000958 0.000003387 -0.000001993 -0.000000053 -0.000007301 -0.000011675 -0.000005090 -0.000005919 -0.000009071 124.099 AuxInfo=1/0/N:10,7,9,8,5,4,3,6,2,1/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;s3;s5;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000202794 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:10,7,9,8,5,4,3,6,2,1/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;s3;s5;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1218.inp" -scrdir="/scratch/" chk=000202794-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202794 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000257 0.000056 0.043180 0.018204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.836725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.2288657339 140 320 140 41 41 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 30 30 30 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 0 0 124.099 AuxInfo=1/0/N:10,7,9,8,5,4,3,6,2,1/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;s3;s5;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434305 0.000000 3.193141 4.390886 0.000000 2.470796 3.788368 1.557391 0.000000 4.138003 5.067136 1.553902 2.568609 0.000000 1.494049 2.490411 2.633666 1.549207 3.275999 0.000000 4.370868 5.680357 1.548085 2.540446 2.566552 3.942234 0.000000 5.186181 5.958715 2.613144 3.968899 1.546539 4.603036 3.192252 0.000000 2.484131 3.114012 3.963864 2.555030 4.497959 1.541550 5.093440 5.938080 0.000000 6.311062 6.905076 3.979443 5.126990 2.570875 5.573042 4.608014 1.544411 6.756423 0.000000 2.816743 3.864816 1.113408 2.186913 2.166521 2.773306 2.164200 2.765721 4.270670 4.200459 0.000000 3.410037 4.634384 2.178338 1.108835 2.703976 2.175075 2.890836 4.217669 2.653320 5.171730 3.084833 0.000000 2.585053 4.007314 2.194733 1.109318 3.511628 2.155370 2.632851 4.792723 2.867590 6.071027 2.634075 1.778600 0.000000 3.825992 4.519778 2.187817 2.709351 1.109612 2.867810 3.514679 2.167015 4.009333 2.752453 2.568765 2.844557 3.783011 0.000000 4.860192 5.870090 2.179857 2.859465 1.111437 3.769757 2.757988 2.182439 4.720206 2.820454 3.080581 2.552675 3.762926 1.775895 0.000000 2.154671 2.688494 2.784734 2.188526 2.886587 1.121941 4.279450 4.105212 2.167096 4.847561 2.881112 2.618867 3.078851 2.150438 3.461869 0.000000 5.010325 6.359530 2.195282 2.791600 2.846795 4.312477 1.107557 3.626980 5.223504 4.832298 3.093483 2.706230 2.898391 3.800527 2.583362 4.656050 0.000000 4.277118 5.635401 2.201719 2.784064 3.531520 4.130526 1.105855 4.171724 5.202196 5.643785 2.509003 3.300129 2.422991 4.363413 3.790857 4.699303 1.787126 0.000000 5.127664 6.335878 2.213094 3.520304 2.819384 4.803796 1.104532 2.866077 6.065107 4.276301 2.531138 3.882778 3.688444 3.867127 3.080247 4.982442 1.787748 1.784994 0.000000 5.792873 6.705906 2.882189 4.354128 2.188728 5.262584 2.880027 1.107630 6.592449 2.175943 3.110559 4.567040 5.008029 3.089864 2.527360 4.942534 3.257175 3.855289 2.238774 0.000000 4.891839 5.508584 2.822589 4.201886 2.178407 4.613900 3.538803 1.109614 6.067531 2.181751 2.516023 4.699625 4.953072 2.539380 3.095336 4.107262 4.234456 4.333162 3.165179 1.774882 0.000000 3.449616 4.077015 4.204255 2.847960 4.444528 2.193408 5.285785 5.940920 1.105665 6.578751 4.730069 2.506996 3.341142 3.924441 4.431888 2.480123 5.212820 5.556076 6.251587 6.599726 6.249117 0.000000 2.769242 3.565044 4.299262 2.772252 5.105147 2.182904 5.169438 6.564168 1.105118 7.519765 4.626564 2.875290 2.648321 4.807913 5.268032 3.091490 5.251057 5.070781 6.214607 7.085135 6.701755 1.797940 0.000000 2.716551 2.801976 4.807506 3.520507 5.251677 2.196166 6.044467 6.600987 1.105914 7.328335 4.940046 3.715760 3.830131 4.599747 5.574582 2.542506 6.259999 6.136596 6.966534 7.354188 6.613917 1.787990 1.790256 0.000000 1.028501 2.015663 2.780711 2.552874 3.861722 2.106295 3.843437 4.690996 3.376370 5.945762 2.119387 3.632350 2.615701 3.746714 4.706317 2.606089 4.656270 3.703841 4.459351 5.201163 4.272920 4.249867 3.608827 3.720475 0.000000 6.841642 7.539912 4.309006 5.325002 2.835795 5.912044 4.772163 2.198501 6.941093 1.106538 4.776685 5.141050 6.271170 3.101294 2.632955 5.235367 4.739725 5.865959 4.503713 2.545258 3.108461 6.602413 7.672769 7.591742 6.562444 0.000000 7.136035 7.669951 4.808280 6.079681 3.536051 6.533349 5.282282 2.204621 7.782119 1.105588 4.885189 6.196488 6.968167 3.776688 3.831413 5.811779 5.574246 6.279342 4.750261 2.519612 2.532337 7.654595 8.535399 8.325645 6.671490 1.787059 0.000000 6.104229 6.502015 4.278221 5.213022 2.836946 5.352645 5.205598 2.199155 6.456562 1.106606 4.417460 5.273514 6.239076 2.561816 3.195107 4.463706 5.469581 6.199511 5.035226 3.103908 2.545674 6.265570 7.332942 6.887390 5.859056 1.785548 1.787404 0.000000 2.090654 1.033988 4.508120 4.051321 4.864808 2.667881 5.937791 5.669545 3.331820 6.422074 4.009191 4.795478 4.517566 4.141844 5.687931 2.419696 6.591052 6.074386 6.519045 6.538001 5.212049 4.107087 4.042211 2.926856 2.578271 7.083455 7.173586 5.884130 0.000000 2.045756 1.023864 5.182712 4.344998 5.905355 2.984250 6.415460 6.899572 3.112322 7.824548 4.754404 5.093002 4.430371 5.333237 6.618764 3.323981 7.018735 6.288008 7.155317 7.638329 6.503137 4.122034 3.406682 2.547485 2.806551 8.403202 8.627913 7.391560 1.712489 0.000000 C8H20N2 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 0 0 124.099 AuxInfo=1/0/N:10,7,9,8,5,4,3,6,2,1/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1s4;s3;s5;s6;s8;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6837516 0.5673648 0.5159145 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= 5050 NPrTT= 24580 LenC2= 4802 LenP2D= 16280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.59D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.422654464720 -425.516326435272 -0.093671970552 -425.718804624220 -0.202478188948 -425.718512847528 0.000291776691 -425.720050583068 -0.001537735540 -425.720072655326 -0.000022072258 -425.720075696398 -0.000003041072 -425.720257292691 -0.000181596293 -425.720257474478 -0.000000181787 -425.720257494101 -0.000000019623 -425.720257532684 -0.000000038583 -425.720257533121 -0.000000000437 -425.720257533174 -0.000000000053 -425.720257533184 -0.000000000010 -425.720257533 14 4.233778290429e+02 -2.126732328329e+03 7.084053760193e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 939524096 MDV= 890731382 LenX= 890731382 LenY= 890711341 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123573. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.58D+01 1.83D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 5.27D+00 3.42D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 1.05D-02 9.34D-03. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 1.17D-06 1.16D-04. 27 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 2.22D-11 4.32D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.09D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.739 2.472 100.717 -0.770 -0.088 91.735 158.044 5.425 156.633 3.395 0.844 150.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062.700S Tue Nov 7 09:37:18 2017 -13.99557 -13.99009 -9.92188 -9.90014 -9.88853 -9.88690 -9.88603 -9.88017 -9.87891 -9.87687 -0.86662 -0.74324 -0.71327 -0.67870 -0.64630 -0.60666 -0.60230 -0.53274 -0.51636 -0.49576 -0.44258 -0.43561 -0.42190 -0.40994 -0.39151 -0.38687 -0.36274 -0.34817 -0.34451 -0.33068 -0.32909 -0.32270 -0.31651 -0.30276 -0.29323 -0.28476 -0.27437 -0.26551 -0.26233 -0.18286 -0.17070 0.06548 0.07227 0.08623 0.09481 0.09777 0.10808 0.11860 0.12099 0.12431 0.14019 0.14193 0.14686 0.14772 0.16334 0.17168 0.17452 0.17960 0.18308 0.18664 0.18972 0.19872 0.20852 0.21238 0.22048 0.22762 0.23703 0.24342 0.24636 0.26368 0.27384 0.28021 0.29370 0.30272 0.31925 0.32354 0.32785 0.34134 0.35190 0.37463 0.39482 0.39841 0.40567 0.43467 0.43967 0.44861 0.45370 0.47268 0.48684 0.50226 0.51103 0.51514 0.53379 0.54769 0.56504 0.61383 0.67192 0.69825 0.73661 0.79475 0.83234 0.87023 0.89062 0.91087 0.93987 0.94650 0.95066 0.97201 0.99472 1.00177 1.02195 1.04447 1.07174 1.08088 1.08482 1.09407 1.09841 1.11945 1.14325 1.15738 1.18110 1.22034 1.23712 1.25537 1.27794 1.32731 1.36670 1.43321 1.45341 1.50154 22.47662 22.54649 22.59673 22.64617 22.65358 22.67166 22.68619 22.69877 31.42819 31.50043 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 29 30 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.305375 -0.564866 0.019757 -0.457852 -0.375881 -0.049383 -0.748018 -0.366930 -0.697101 -0.696117 0.164475 0.187454 0.215339 0.191013 0.185746 0.177539 0.206820 0.217418 0.218727 0.202824 0.193129 0.205280 0.225351 0.204339 0.268004 0.210860 0.216458 0.207952 0.250844 0.292196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.037371 -0.021826 0.184232 -0.055059 0.000878 0.128156 -0.105054 0.029023 -0.062131 -0.060847 0.00000 3.93602925e-01 -2.24366751e-01 5.26737536e-01 1.16738559e+02 2.47188352e+00 1.00716704e+02 -7.69967207e-01 -8.75453207e-02 9.17345088e+01 -18.7337 -10.1160 -0.0004 0.0004 0.0006 9.3440 30.2060 55.3583 71.4421 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 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|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 29.8123 55.1420 71.3043 92.7082 106.6080 162.2049 185.8574 211.8896 231.9744 239.8807 252.9027 303.5649 318.4535 350.9494 368.8326 419.3860 457.0085 512.7442 526.9044 620.2401 709.6347 733.1966 807.9935 836.5377 853.9397 893.3524 894.8261 931.0064 972.0838 987.0033 1026.0070 1052.2392 1075.3266 1086.9582 1090.5177 1142.0934 1156.9708 1161.9196 1172.0778 1212.1292 1230.6964 1251.6353 1266.7229 1285.4877 1292.4021 1314.4063 1328.0639 1340.6032 1347.5741 1351.7168 1381.9304 1387.4543 1390.3985 1451.0936 1456.7738 1458.9569 1469.2057 1472.5571 1475.4778 1476.7777 1479.1611 1481.4286 1487.3329 1660.5126 2833.3420 2932.6440 2949.9393 2968.1964 2970.4445 2971.4119 2972.4072 2976.8681 2999.2541 3028.3722 3029.3618 3061.6814 3068.1795 3071.2895 3071.5056 3075.6793 3082.4637 3340.6855 3435.7839 3540.0177 3.2896 1.8288 2.3562 2.8962 2.3911 2.1270 1.7595 1.2167 1.1368 1.2877 2.5351 2.4876 2.3500 1.4486 2.3019 2.3521 2.1884 2.2884 1.8772 2.1466 1.3067 1.1237 1.9665 1.5998 1.3857 1.5611 1.9344 1.8833 1.6163 1.2810 2.0125 1.8670 2.2359 2.0808 2.2773 2.3557 2.3266 2.2426 2.0985 1.3788 1.3629 1.3120 1.2514 1.2784 1.1055 1.3895 1.3606 1.3307 1.5615 1.5199 1.2276 1.2091 1.2142 1.0785 1.1223 1.0796 1.0898 1.0664 1.0549 1.0450 1.0461 1.0491 1.0741 1.0658 1.0807 1.0807 1.0611 1.0467 1.0536 1.0441 1.0464 1.0371 1.0973 1.1013 1.1018 1.0987 1.1008 1.0988 1.0992 1.0986 1.1002 1.0497 1.0756 1.0910 0.0017 0.0033 0.0071 0.0147 0.0160 0.0330 0.0358 0.0322 0.0360 0.0437 0.0955 0.1351 0.1404 0.1051 0.1845 0.2437 0.2693 0.3545 0.3071 0.4865 0.3877 0.3559 0.7564 0.6596 0.5954 0.7341 0.9126 0.9618 0.8999 0.7353 1.2482 1.2179 1.5233 1.4485 1.5957 1.8104 1.8349 1.7838 1.6985 1.1936 1.2162 1.2110 1.1830 1.2446 1.0879 1.4144 1.4139 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