Gaussian 09 GINC-KIMIK2035 CBGUSER 000102977 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:10,11,13,14,8,7,17,15,9,16,12,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:33OOOCCCCCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6s7;s6;s9;s9;s2;s10;s11;s2s12;s3s13s14;s3s12;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2156.inp" -scrdir="/scratch/" chk=000102977.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102977 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 4 5 12 15 16 17 5 6 18 7 19 8 9 20 8 21 22 23 24 10 11 13 25 14 26 15 17 27 16 30 16 31 28 29 32 33 1.4341 1.4305 1.4203 1.4335 1.361 1.4268 1.4879 1.5069 1.0776 1.4983 1.0764 1.5466 1.5084 1.0988 1.5385 1.0954 1.0938 1.0966 1.0947 1.3965 1.3967 1.3949 1.0867 1.3949 1.086 1.4846 1.5139 1.0795 1.3949 1.0867 1.3947 1.086 1.0822 1.0824 1.0956 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 16 1 1 5 5 6 1 1 4 4 7 4 4 4 8 8 9 5 5 5 8 8 21 6 6 6 7 7 23 6 6 10 9 9 13 9 9 14 2 2 15 15 17 10 10 16 11 11 16 2 2 12 12 28 3 3 13 3 3 3 12 12 32 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 6 18 18 7 19 7 19 19 8 9 20 9 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 13 25 25 14 26 26 17 27 17 27 27 16 30 30 16 31 31 28 29 28 29 29 13 14 14 12 32 33 32 33 33 117.0747 117.2068 120.4399 107.9027 120.8551 117.6039 116.212 120.2122 108.9128 121.7489 117.4488 104.5163 112.1946 107.0128 115.5788 107.6354 109.4398 104.8076 109.5884 112.035 110.1597 111.576 108.6306 104.3715 111.738 112.3262 108.937 112.325 107.1698 120.1364 120.1098 119.7539 120.1202 120.7796 119.1001 120.1197 121.3907 118.4894 112.5738 119.7545 119.2119 119.5305 114.9653 120.0022 119.683 120.3148 120.0029 117.6457 122.3263 117.4255 117.3852 119.4106 118.2485 114.6558 119.9557 120.0431 120.0012 109.0128 109.2678 111.8116 109.155 108.4559 109.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 17 17 16 16 16 6 6 18 18 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 9 9 9 20 20 20 4 4 8 8 20 20 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 17 17 27 27 2 2 2 15 15 15 27 27 27 10 10 30 30 11 11 31 31 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 17 17 17 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 13 14 12 32 33 7 19 7 19 8 9 20 8 9 20 8 9 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 10 11 10 11 10 11 6 23 24 6 23 24 6 23 24 13 25 13 25 14 26 14 26 16 30 16 30 16 31 16 31 28 29 28 29 3 32 33 3 32 33 3 32 33 3 14 3 14 3 13 3 13 -150.0005 30.038 149.4031 -91.3808 29.4982 1.6705 -140.0519 141.1528 -0.5696 43.4297 -82.537 157.4145 -19.8423 -145.809 94.1426 -160.8385 73.1947 -46.8537 -46.4996 -164.6929 74.654 17.32 -100.8733 138.4737 160.907 42.7137 -77.9394 30.0557 -87.5136 152.0025 153.873 36.3037 -84.1802 -83.4881 158.9426 38.4587 -118.68 61.3616 121.6228 -58.3356 -0.0537 179.9879 -29.0613 90.4183 -151.0089 88.7435 -151.7769 -33.2041 -150.517 -31.0373 87.5355 -179.954 0.0207 0.0045 179.9792 179.966 -0.2453 0.0074 179.7961 -0.0137 179.9744 -179.9889 -0.0008 -0.0101 178.2107 -179.8049 -1.5841 5.5821 153.4154 -145.1699 2.6634 -126.5775 114.1363 -4.6191 -60.4629 -179.7492 61.4954 91.5718 -27.7144 -146.4698 -179.9505 0.011 0.0615 -179.977 179.9623 0.0009 1.8275 -178.134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7885 LenP2D= 25910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00319 0.00461 0.00744 0.01177 0.01529 0.01820 0.02026 0.02135 0.02140 0.02148 0.02155 0.02156 0.02158 0.02163 0.02178 0.02280 0.02340 0.03212 0.03319 0.03664 0.04252 0.04444 0.04847 0.05182 0.05600 0.05665 0.05931 0.06040 0.06992 0.07115 0.07276 0.09901 0.11029 0.12260 0.12520 0.13455 0.13682 0.14278 0.15297 0.15903 0.15971 0.16003 0.16007 0.16037 0.16092 0.17302 0.18879 0.19571 0.20710 0.21770 0.22134 0.22749 0.23105 0.24189 0.24993 0.25975 0.26122 0.27002 0.27601 0.29944 0.30478 0.30804 0.31498 0.31764 0.32328 0.33527 0.33865 0.33960 0.34069 0.34215 0.34255 0.34311 0.34518 0.35180 0.35234 0.35287 0.35473 0.35697 0.35735 0.35879 0.36141 0.36351 0.36853 0.40825 0.42034 0.42193 0.43073 0.46130 0.46389 0.47089 0.49390 0.56053 RFO step: Lambda=-2.03135069D-07. 1 2 3 0.00127528 0.00000119 0.00000000 0.00000060 0.00000024 0.00000024 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 R30 R31 R32 R33 R34 R35 R36 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.87788 2.87688 2.85463 2.86258 2.66331 2.78041 2.82798 2.89528 2.06956 2.88220 2.06930 2.96885 2.87748 2.09945 2.94376 2.09417 2.08745 2.08376 2.08470 2.68237 2.67970 2.66102 2.07364 2.66853 2.07100 2.82568 2.85835 2.07316 2.67378 2.06804 2.67766 2.06783 2.07315 2.07135 2.09605 2.09506 2.04648 1.98563 1.99070 1.90747 2.16210 2.10579 1.97113 1.99101 1.90164 2.15107 2.12399 1.79884 2.01483 1.85366 1.99897 1.89648 1.89268 1.81517 1.89601 1.96277 1.94636 1.96120 1.88205 1.84937 1.89860 1.94854 1.91712 1.96862 1.88084 2.11030 2.11169 2.06108 2.11889 2.08553 2.07876 2.11723 2.07925 2.08665 1.98890 1.99496 2.11319 2.07235 2.01792 2.08783 2.12176 2.07359 2.08599 2.08164 2.11555 2.00182 2.00323 2.07912 2.08495 2.02577 2.01413 2.17371 2.09534 1.85598 1.92178 1.93505 1.92773 1.92461 1.89874 3.10219 -0.04078 -3.09800 -1.00927 1.09288 0.01393 -2.65295 2.67257 0.00568 0.82500 -1.36750 2.81772 -0.31777 -2.51027 1.67494 -2.99464 1.09605 -1.00192 -0.83900 -2.91390 1.28743 0.29995 -1.77495 2.42638 2.97560 0.90069 -1.18116 0.49937 -1.56091 2.64894 2.70208 0.64179 -1.43154 -1.46208 2.76082 0.68749 -2.28344 0.87460 1.91420 -1.21094 -0.20690 2.95114 -0.49511 1.55281 -2.63195 1.54502 -2.69025 -0.59182 -2.62258 -0.57466 1.52377 -3.12447 0.01835 0.00114 -3.13923 3.12832 -0.02420 0.00273 3.13340 -0.00249 -3.14145 3.13788 -0.00108 -0.00517 3.13647 -3.13579 0.00585 0.02919 2.70269 -2.67583 -0.00233 -2.86889 1.32943 -0.76981 -1.66739 2.53093 0.43168 1.05045 -1.03441 -3.13366 3.14029 0.00002 -0.00386 3.13905 -3.13640 0.00375 0.00514 -3.13789 0.00009 0.00011 0.00001 -0.00010 -0.00014 0.00004 0.00003 -0.00007 -0.00001 -0.00007 0.00000 -0.00005 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00006 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 0.00051 0.00024 -0.00001 -0.00014 0.00025 0.00009 -0.00029 -0.00005 -0.00024 -0.00005 -0.00015 0.00005 0.00006 0.00004 0.00002 0.00000 -0.00004 0.00000 0.00007 -0.00014 0.00002 -0.00007 0.00016 -0.00002 0.00017 -0.00011 -0.00008 -0.00003 0.00002 -0.00014 0.00003 -0.00004 -0.00005 -0.00009 -0.00010 0.00000 -0.00009 -0.00016 -0.00007 -0.00016 0.00025 -0.00010 -0.00019 0.00000 -0.00009 0.00020 0.00015 -0.00014 0.00005 0.00025 -0.00035 0.00001 0.00006 0.00001 0.00011 -0.00018 0.00014 -0.00012 -0.00011 0.00034 -0.00009 0.00009 -0.00008 -0.00013 -0.00003 -0.00001 0.00005 -0.00008 0.00009 -0.00002 -0.00004 0.00020 -0.00016 -0.00006 -0.00034 0.00006 -0.00027 0.00036 0.00005 -0.00004 -0.00001 0.00003 -0.00029 0.00026 -0.00020 0.00006 -0.00025 -0.00003 0.00024 0.00018 -0.00017 -0.00002 0.00004 -0.00019 0.00004 0.00013 -0.00014 0.00011 0.00068 0.00074 -0.00141 -0.00133 -0.00129 0.00006 -0.00022 0.00019 -0.00009 0.00002 -0.00032 -0.00028 -0.00005 -0.00039 -0.00035 -0.00005 -0.00039 -0.00035 -0.00010 0.00008 0.00016 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0.00137 0.00159 -0.00237 -0.00224 -0.00243 -0.00011 -0.00030 0.00014 -0.00006 0.00010 -0.00014 -0.00015 -0.00002 -0.00026 -0.00027 -0.00007 -0.00031 -0.00032 0.00014 0.00025 0.00027 0.00014 0.00025 0.00027 0.00018 0.00029 0.00031 0.00005 -0.00012 -0.00020 0.00010 -0.00008 -0.00016 0.00004 -0.00013 -0.00022 -0.00060 -0.00076 -0.00081 -0.00096 -0.00058 -0.00073 -0.00012 0.00020 0.00010 -0.00006 0.00025 0.00015 -0.00031 0.00000 -0.00010 -0.00018 -0.00022 -0.00003 -0.00007 0.00031 0.00011 0.00016 -0.00004 -0.00013 0.00008 -0.00009 0.00012 -0.00012 -0.00014 0.00008 0.00006 0.00031 0.00009 -0.00021 -0.00042 0.00015 0.00036 0.00011 -0.00017 0.00005 -0.00020 0.00015 0.00036 0.00011 0.00038 0.00017 0.00017 -0.00004 -0.00027 -0.00004 -0.00026 -0.00003 2.87829 2.87743 2.85482 2.86224 2.66300 2.78060 2.82807 2.89498 2.06953 2.88191 2.06927 2.96862 2.87755 2.09952 2.94392 2.09424 2.08742 2.08375 2.08473 2.68240 2.67953 2.66099 2.07361 2.66872 2.07097 2.82584 2.85835 2.07311 2.67383 2.06804 2.67753 2.06785 2.07315 2.07133 2.09597 2.09500 2.04654 1.98553 1.99043 1.90748 2.16183 2.10611 1.97110 1.99077 1.90155 2.15090 2.12430 1.79894 2.01471 1.85373 1.99916 1.89619 1.89271 1.81523 1.89610 1.96289 1.94621 1.96122 1.88193 1.84922 1.89890 1.94850 1.91720 1.96851 1.88078 2.11025 2.11172 2.06110 2.11883 2.08561 2.07874 2.11721 2.07953 2.08640 1.98877 1.99471 2.11318 2.07203 2.01841 2.08795 2.12162 2.07361 2.08606 2.08132 2.11581 2.00172 2.00330 2.07887 2.08489 2.02596 2.01431 2.17366 2.09521 1.85615 1.92143 1.93493 1.92791 1.92463 1.89884 3.10355 -0.03920 -3.10037 -1.01151 1.09045 0.01383 -2.65325 2.67271 0.00563 0.82511 -1.36764 2.81756 -0.31779 -2.51053 1.67467 -2.99470 1.09574 -1.00224 -0.83886 -2.91365 1.28770 0.30009 -1.77470 2.42665 2.97578 0.90099 -1.18085 0.49943 -1.56103 2.64874 2.70217 0.64172 -1.43170 -1.46204 2.76069 0.68727 -2.28405 0.87384 1.91340 -1.21190 -0.20748 2.95041 -0.49523 1.55301 -2.63185 1.54496 -2.69000 -0.59167 -2.62289 -0.57466 1.52367 -3.12465 0.01813 0.00111 -3.13930 3.12863 -0.02409 0.00289 3.13335 -0.00263 -3.14137 3.13778 -0.00096 -0.00530 3.13633 -3.13572 0.00591 0.02950 2.70278 -2.67604 -0.00276 -2.86874 1.32980 -0.76970 -1.66756 2.53098 0.43148 1.05060 -1.03405 -3.13355 3.14067 0.00018 -0.00369 3.13901 -3.13667 0.00371 0.00488 -3.13792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000024 0.005634 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.478198e-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 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 4 5 12 15 16 17 5 6 18 7 19 8 9 20 8 21 22 23 24 10 11 13 25 14 26 15 17 27 16 30 16 31 28 29 32 33 1.5229 1.5224 1.5106 1.5148 1.4094 1.4713 1.4965 1.5321 1.0952 1.5252 1.095 1.571 1.5227 1.111 1.5578 1.1082 1.1046 1.1027 1.1032 1.4195 1.418 1.4082 1.0973 1.4121 1.0959 1.4953 1.5126 1.0971 1.4149 1.0944 1.417 1.0943 1.0971 1.0961 1.1092 1.1087 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 16 1 1 5 5 6 1 1 4 4 7 4 4 4 8 8 9 5 5 5 8 8 21 6 6 6 7 7 23 6 6 10 9 9 13 9 9 14 2 2 15 15 17 10 10 16 11 11 16 2 2 12 12 28 3 3 13 3 3 3 12 12 32 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 6 18 18 7 19 7 19 19 8 9 20 9 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 13 25 25 14 26 26 17 27 17 27 27 16 30 30 16 31 31 28 29 28 29 29 13 14 14 12 32 33 32 33 33 117.2546 113.7679 114.0589 109.2898 123.8789 120.6528 112.9371 114.0765 108.9557 123.2471 121.6958 103.0657 115.4412 106.207 114.5326 108.6604 108.4425 104.0018 108.6336 112.4583 111.5183 112.3687 107.8335 105.9611 108.7819 111.643 109.8428 112.7938 107.7645 120.9114 120.9909 118.0912 121.4035 119.4922 119.1043 121.3083 119.1324 119.5564 113.9555 114.3027 121.0768 118.7368 115.6184 119.6238 121.568 118.808 119.5184 119.2695 121.2122 114.6957 114.7764 119.1247 119.4587 116.0679 115.4013 124.5444 120.0542 106.3397 110.1102 110.8703 110.4505 110.2718 108.79 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 17 17 16 16 16 6 6 18 18 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 9 9 9 20 20 20 4 4 8 8 20 20 5 5 5 21 21 21 22 22 22 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 17 17 27 27 2 2 2 15 15 15 27 27 27 10 10 30 30 11 11 31 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 16 16 17 17 17 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 13 14 12 32 33 7 19 7 19 8 9 20 8 9 20 8 9 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 10 11 10 11 10 11 6 23 24 6 23 24 6 23 24 13 25 13 25 14 26 14 26 16 30 16 30 16 31 16 31 28 29 28 29 3 32 33 3 32 33 3 32 33 3 14 3 14 3 13 3 177.7423 -2.3368 -177.5024 -57.8267 62.6175 0.7983 -152.0029 153.1268 0.3256 47.2693 -78.3517 161.4433 -18.2068 -143.8278 95.9672 -171.58 62.799 -57.406 -48.0712 -166.9543 73.7643 17.186 -101.6972 139.0215 170.4891 51.6059 -67.6755 28.6119 -89.4336 151.7734 154.8176 36.7721 -82.021 -83.7712 158.1833 39.3902 -130.8316 50.111 109.6758 -69.3815 -11.8547 169.0879 -28.3677 88.9694 -150.7996 88.523 -154.1399 -33.9089 -150.2626 -32.9255 87.3055 -179.0189 1.0514 0.0652 -179.8646 179.2397 -1.3864 0.1564 179.5304 -0.1429 -179.9919 179.7871 -0.0619 -0.2964 179.7064 -179.6678 0.335 1.6726 154.8525 -153.3135 -0.1336 -164.3751 76.171 -44.1071 -95.5343 145.0118 24.7337 60.1866 -59.2673 -179.5454 179.9256 0.0009 -0.2212 179.8541 -179.7025 0.2149 0.2946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,11,13,14,8,7,17,15,9,16,12,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:33OOOCCCCCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6s7;s6;s9;s9;s2;s10;s11;s2s12;s3s13s14;s3s12;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.322755 0.000000 6.774008 3.466716 0.000000 1.434145 9.176019 6.386437 0.000000 1.430530 10.197276 7.656062 1.487915 0.000000 2.510722 8.246360 5.662618 1.506915 2.421398 0.000000 2.486909 10.006210 7.816703 2.429807 1.498295 2.437193 0.000000 2.756569 8.559182 6.481935 2.414744 2.406246 1.546566 1.538471 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2.219553 8.931445 11.205129 8.762110 11.291247 11.137413 8.835983 9.486645 7.035170 6.974260 0.000000 9.571235 2.210623 3.484993 9.564050 10.598705 8.664596 10.471807 9.035047 7.212233 6.796403 6.473443 2.244161 5.568615 5.163666 1.097066 4.602670 2.830350 9.846083 11.609876 9.213966 11.244157 10.792392 8.395313 9.103692 7.617433 7.103021 3.166682 0.000000 10.811077 2.210838 4.106647 10.649765 11.822568 9.775860 11.803897 10.354553 8.269011 7.643798 7.646036 2.247097 6.280272 6.279433 1.096112 5.466223 3.571063 10.779510 12.805317 10.204329 12.521642 12.236392 9.828990 10.416882 8.367766 8.375566 2.561817 1.860609 0.000000 6.713730 6.213787 2.566114 5.866735 7.159251 4.748252 7.114361 5.705828 3.463897 2.189518 3.915526 4.758373 1.094358 3.436323 5.521805 2.166068 4.033027 5.942937 8.111242 4.720994 7.505772 7.905211 5.763436 5.642377 2.514935 5.011416 4.759889 5.553711 6.007679 0.000000 4.918160 4.794534 2.792263 5.135442 6.153536 4.727732 6.430360 5.297962 3.449025 3.914694 2.168516 4.086590 3.452256 1.094251 5.019500 2.193653 2.584380 5.378835 7.055270 5.572470 7.349555 6.796633 4.654568 5.862171 5.012005 2.487731 4.699800 4.854579 6.050000 4.347964 0.000000 6.999287 2.935556 2.125400 7.003529 8.209462 6.583938 8.588689 7.398896 5.146982 5.071021 4.171719 2.165772 4.051708 2.828293 3.469944 2.739597 1.109184 6.988208 9.059938 7.222284 9.429698 9.057452 6.877563 7.862864 6.071488 4.696717 2.577984 3.797964 4.385621 4.488985 2.343082 0.000000 7.221186 2.688095 2.134516 7.325998 8.367938 6.647131 8.441497 7.125013 5.212731 5.137799 4.226504 2.163106 4.108691 2.873498 2.724596 2.785254 1.108656 7.570103 9.325638 7.340097 9.299066 8.778702 6.457121 7.430436 6.141791 4.748003 3.120811 2.526512 3.797714 4.540522 2.365963 1.803215 0.000000 1.5504642 0.1561558 0.1496089 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7739 LenP2D= 25283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.396097521487 -767.471644460039 -0.075546938552 -767.603630208044 -0.131985748005 -767.614886919199 -0.011256711155 -767.626967119674 -0.012080200475 -767.627449078185 -0.000481958512 -767.627474952281 -0.000025874096 -767.627482011659 -0.000007059377 -767.627488530946 -0.000006519287 -767.627488784387 -0.000000253441 -767.627488828650 -0.000000044263 -767.627488931312 -0.000000102663 -767.627488936578 -0.000000005266 -767.627488936791 -0.000000000213 -767.627488936837 -0.000000000046 -767.627488936829 0.000000000007 -767.627488937 16 7.653854076263e+02 -4.091115595214e+03 1.408342254549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.64928325e-01 -8.23531002e-01 2.72680190e-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 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023312660 0.055102026 -0.028564643 0.027837361 0.053254983 0.040355165 0.021973691 -0.028476206 -0.004271636 -0.011231809 -0.038962370 0.012250651 -0.027844321 -0.026339715 0.018522262 0.014213172 0.003325031 0.002330369 0.000525960 0.007597045 0.011227648 0.000091877 0.004590905 0.003577303 -0.018071873 -0.003345775 0.010229169 0.004363492 -0.003677229 -0.001632603 0.003646581 0.007282133 -0.001594047 -0.028451330 -0.014331275 -0.031840200 0.006193992 -0.015538781 0.000074968 -0.011240545 0.013771707 -0.001403794 -0.003842166 -0.033827228 -0.002771998 -0.013262802 0.005807093 -0.000054294 0.014144074 0.010577398 -0.004725979 0.002651120 -0.001552307 -0.016219968 -0.011370979 0.004737798 -0.012142852 -0.001422105 -0.006865362 -0.000961183 -0.006897101 -0.003966504 0.001176982 -0.004090678 0.005684315 0.004605007 0.005150827 0.001754632 -0.002030683 0.001927048 -0.002669701 0.004585574 -0.003709736 -0.004887810 0.002072101 -0.006274566 0.003247444 -0.000346966 0.012753643 0.003110410 -0.006000122 -0.008419884 -0.002045100 0.005536239 0.010253137 -0.003395643 0.001492107 0.005866713 -0.003031335 -0.000486355 0.005192113 0.003551616 -0.001785558 -0.001471746 0.007666904 -0.005967231 -0.002495819 0.001850899 0.004764567 0.055102026 0.014714960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.661175092124 -767.661238978314 -0.000063886190 -767.661236137689 0.000002840625 -767.661240116544 -0.000003978855 -767.661134713572 0.000105402971 -767.661134895287 -0.000000181715 -767.661134959133 -0.000000063846 -767.661135029506 -0.000000070373 -767.661135042312 -0.000000012806 -767.661135042493 -0.000000000181 -767.661135042520 -0.000000000027 -767.661135042535 -0.000000000016 -767.661135043 12 7.639605340097e+02 -4.024132568905e+03 1.375828981277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.794066 -18.781123 -18.766513 -9.964931 -9.963584 -9.963420 -9.955138 -9.952454 -9.950630 -9.916094 -9.908565 -9.905732 -9.905646 -9.905536 -9.902563 -9.901124 -9.898597 -0.973518 -0.963993 -0.956206 -0.779554 -0.742357 -0.704373 -0.679090 -0.672612 -0.631019 -0.609364 -0.607592 -0.562635 -0.548146 -0.532136 -0.515843 -0.503143 -0.483573 -0.468820 -0.462387 -0.441755 -0.427981 -0.412393 -0.403894 -0.401033 -0.389446 -0.379703 -0.369441 -0.360630 -0.350649 -0.342765 -0.339498 -0.327280 -0.325397 -0.319564 -0.309389 -0.304893 -0.298921 -0.283470 -0.279420 -0.268739 -0.256868 -0.226409 -0.222108 -0.211179 -0.189269 -0.038472 -0.025911 0.007533 0.028145 0.034197 0.045693 0.081470 0.089676 0.093195 0.095861 0.096479 0.102972 0.107244 0.111035 0.117705 0.120957 0.124191 0.143221 0.147426 0.152676 0.158649 0.162907 0.164187 0.175063 0.183592 0.193852 0.198480 0.203626 0.217062 0.220502 0.225873 0.244440 0.249103 0.260154 0.262333 0.267845 0.274912 0.282129 0.288186 0.297360 0.300151 0.306747 0.313557 0.320400 0.326542 0.333409 0.336334 0.340179 0.342830 0.346143 0.351246 0.363376 0.374334 0.377729 0.384461 0.387989 0.395604 0.404584 0.405906 0.417548 0.424547 0.432005 0.441629 0.443811 0.464409 0.469235 0.477479 0.487938 0.493719 0.505118 0.513534 0.528074 0.564800 0.584666 0.613473 0.620737 0.622839 0.649696 0.652775 0.662938 0.717290 0.738067 0.755503 0.770396 0.791650 0.802087 0.829814 0.843567 0.850091 0.867367 0.879165 0.913081 0.916717 0.921521 0.937770 0.942708 0.945930 0.993755 1.005419 1.016237 1.036284 1.050116 1.065050 1.075943 1.084407 1.107019 1.134618 1.141531 1.151521 1.181147 1.195980 1.204051 1.242936 1.251255 1.290139 1.334213 1.350825 1.397430 1.463910 1.493143 1.597814 1.639839 1.798183 22.299553 22.410329 22.453231 22.537677 22.547296 22.571601 22.580155 22.597455 22.610842 22.642682 22.660014 22.697131 22.735212 22.792207 41.466560 41.492742 41.562472 29.116165 29.118775 29.118486 15.956808 15.957860 15.956934 15.957525 15.957542 15.956641 15.956940 15.955057 15.954731 15.957411 15.954443 15.954395 15.954007 15.957795 2.391504 2.448545 2.246245 1.520969 1.562306 1.669103 1.600422 1.643031 1.764229 1.813642 1.775489 1.448000 1.632062 1.471463 1.471197 1.421555 1.437034 1.162848 1.120021 1.289441 1.279121 1.426643 1.174910 1.423227 1.422107 1.310485 1.332260 1.437411 1.271838 1.193766 1.910202 1.375075 1.327150 1.577995 1.455604 1.406029 1.730777 1.781254 1.793539 1.599625 1.724704 1.137322 2.295529 2.247923 1.715153 1.366421 1.640859 2.334892 2.043501 2.165207 2.074891 1.302893 1.179804 1.509137 1.624465 1.171007 1.374910 1.153383 1.454781 1.287090 1.240651 1.202994 1.307712 1.519283 1.515065 1.393390 1.392808 1.534928 1.669190 1.717461 1.401847 1.428596 1.215879 1.308141 1.213148 1.197581 1.288906 1.226741 1.541195 1.416655 1.532859 1.453470 1.419751 1.516170 1.532302 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13274 0.85896 0.97520 0.96929 1.04628 0.94908 1.30889 0.31767 0.29232 0.46247 1.13277 0.85892 0.98050 0.96378 1.17522 1.04516 1.07677 0.39868 0.34170 0.32465 1.13233 0.85935 0.94387 0.90894 1.00315 1.11709 1.30865 0.22750 0.30852 0.45979 1.17447 0.81398 0.76128 0.56995 0.88139 0.71170 0.95632 0.05304 0.04639 0.20141 1.17447 0.81407 0.76411 0.53695 0.84398 0.79433 0.91112 0.09166 0.09053 0.07681 1.17430 0.81401 0.72375 0.63699 0.87693 0.91046 0.84844 0.04951 0.18456 0.04156 1.17429 0.81424 0.72871 0.61366 0.88576 0.91877 0.86269 0.11721 0.21934 0.09136 1.17431 0.81423 0.72426 0.65323 0.85776 0.91358 0.87912 0.10864 0.20632 0.16203 1.17437 0.81397 0.75210 0.40905 0.89292 0.91263 0.78523 -0.15664 -0.32947 0.20479 1.17440 0.81403 0.75118 0.55931 0.92018 0.92698 0.76379 0.12118 0.16364 0.25999 1.17437 0.81393 0.74849 0.59350 0.91975 0.94041 0.75333 0.08158 0.15762 0.22962 1.17441 0.81401 0.76359 0.53229 0.84411 0.79774 0.92182 0.01101 0.09453 0.10022 1.17434 0.81410 0.74751 0.55304 0.92402 0.91763 0.78848 0.07250 0.13326 0.24735 1.17431 0.81409 0.74466 0.54397 0.92319 0.91494 0.80112 0.02593 0.12644 0.28686 1.17442 0.81422 0.76738 0.59853 0.93434 0.79623 0.86073 0.17309 0.13465 0.09675 1.17447 0.81403 0.77578 0.31307 0.75330 0.96088 0.81588 -0.03597 -0.10029 0.19264 1.17440 0.81413 0.75005 0.63068 0.84724 0.78175 0.96850 0.04696 0.09366 0.20283 0.51518 0.22874 0.51534 0.24728 0.51373 0.26992 0.51026 0.28285 0.51116 0.26064 0.51348 0.23653 0.51487 0.25718 0.51661 0.25413 0.51154 0.21387 0.51529 0.23522 0.51309 0.26440 0.51343 0.25925 0.51223 0.24060 0.51647 0.23671 0.51192 0.26340 0.51153 0.27287 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 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.312900 -0.298151 -0.269184 -0.169934 -0.098020 -0.260518 -0.426036 -0.493477 0.541050 -0.454695 -0.412615 -0.053741 -0.372225 -0.355504 -0.350338 0.336221 -0.310197 0.256078 0.237377 0.216350 0.206894 0.228196 0.249985 0.227953 0.229253 0.274586 0.249494 0.222504 0.227323 0.247168 0.246826 0.224680 0.215601 0.00000 -8.55215168e-01 -1.02108857e+00 5.06090782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1737 -2.5953 1.2864 3.6216 -91.6648 -102.9310 -98.9183 -1.5285 2.4284 2.7455 6.1733 -5.0930 -1.0803 -1.5285 2.4284 2.7455 -126.7917 -24.2032 -13.2844 -10.4545 -90.8172 40.4984 4.9639 1.1799 4.7317 1.5549 -7897.6068 -664.0934 -391.0100 -517.8407 361.4522 -30.8855 42.8050 120.2757 46.6095 -1630.5063 -1327.8965 -188.8376 92.8776 22.7805 0.1380 0 -767.661135 5.338E-9 5.569E-5 4.5896637,-3.7864967,-0.803167,-1.1364011,1.805454,2.0411757 C01 [X(C14H16O3)] -0.8552152 -1.0210886 0.5060908 @ 0.000091895 0.000153964 -0.000032633 0.000005551 -0.000064604 0.000098464 -0.000183205 0.000012280 -0.000035395 0.000091889 -0.000171654 0.000043599 -0.000150887 -0.000072283 0.000120702 -0.000065218 0.000074144 -0.000013616 -0.000010434 0.000039486 -0.000100681 0.000066802 -0.000036460 -0.000034704 0.000054898 0.000058306 -0.000018233 -0.000001255 -0.000033504 0.000004326 -0.000127253 -0.000046059 0.000012788 -0.000076030 -0.000043544 -0.000049986 -0.000042874 0.000020873 0.000011878 0.000110027 -0.000064817 -0.000005941 0.000064678 0.000093013 -0.000058538 0.000147233 0.000013103 0.000010717 0.000057332 0.000081038 0.000012244 -0.000024628 0.000030035 -0.000005640 0.000019231 0.000001687 -0.000022789 -0.000014266 -0.000014629 0.000010417 -0.000006455 -0.000018977 0.000010410 -0.000004556 -0.000016930 0.000005077 -0.000005717 -0.000005531 0.000015460 -0.000002914 -0.000006336 0.000003906 0.000008355 0.000001429 -0.000001673 0.000030700 0.000009980 -0.000003095 0.000039000 0.000013211 0.000022543 -0.000017110 0.000006083 -0.000006925 -0.000002512 0.000002445 -0.000004018 -0.000006011 -0.000006040 -0.000002591 -0.000021286 0.000023503 0.000002310 -0.000013991 -0.000024667 0.000016205 -0.000010989 -0.000008543 -0.000004589 216.1479999999999 AuxInfo=1/0/N:10,11,13,14,8,7,17,15,9,16,12,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:33OOOCCCCCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6s7;s6;s9;s9;s2;s10;s11;s2s12;s3s13s14;s3s12;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000102977 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:10,11,13,14,8,7,17,15,9,16,12,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:33OOOCCCCCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6s7;s6;s9;s9;s2;s10;s11;s2s12;s3s13s14;s3s12;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24982.inp" -scrdir="/scratch/" chk=000102977-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 000102977 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000273 0.000080 0.035393 0.011714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.217160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.6818878616 202 472 202 62 62 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 33 33 33 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 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,11,13,14,8,7,17,15,9,16,12,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:33OOOCCCCCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6s7;s6;s9;s9;s2;s10;s11;s2s12;s3s13s14;s3s12;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.702669 0.000000 6.948245 3.755556 0.000000 1.522911 9.769028 6.607087 0.000000 1.522380 10.902733 7.863114 1.496501 0.000000 2.558793 9.159804 5.775679 1.532118 2.470173 0.000000 2.540408 11.079214 7.972356 2.459389 1.525197 2.498156 0.000000 2.765004 9.767640 6.581419 2.429789 2.429522 1.571046 1.557769 0.000000 3.301444 7.675249 4.253557 2.582710 3.769245 1.522696 3.852611 2.602565 0.000000 4.680068 7.384732 3.689178 3.750881 4.988440 2.560100 4.957696 3.623846 1.419450 0.000000 3.217580 6.750939 3.766927 3.115893 4.191877 2.559887 4.423159 3.276694 1.418036 2.433362 0.000000 8.859950 1.510604 2.388493 8.732440 9.952224 8.041611 10.124201 8.769516 6.526380 6.073962 5.778424 0.000000 5.676468 6.137251 2.387265 4.933683 6.216507 3.861055 6.223117 4.824840 2.465912 1.408150 2.821331 4.765496 0.000000 4.538626 5.346575 2.501770 4.467982 5.595141 3.863725 5.806838 4.572032 2.466990 2.820594 1.412127 4.374391 2.453129 0.000000 9.831788 1.514815 3.356111 9.753940 10.889270 8.928621 10.890704 9.471156 7.428829 6.937108 6.703748 1.495286 5.622564 5.325954 0.000000 5.617760 4.961848 1.409365 5.223694 6.469813 4.369826 6.580629 5.212112 2.847224 2.440191 2.444091 3.711252 1.414902 1.416954 4.655285 0.000000 7.362146 2.534812 1.471327 7.294875 8.477093 6.649658 8.668627 7.353758 5.155383 4.898620 4.301804 1.512576 3.731200 2.890503 2.618915 2.459743 0.000000 2.208736 9.851763 6.702744 1.095165 2.294798 2.292967 3.466975 3.473236 3.021060 3.982649 3.526488 8.776912 5.074788 4.722986 9.916456 5.382869 7.392204 0.000000 2.208365 11.813204 8.823532 2.288107 1.095024 3.470454 2.297891 3.473922 4.771808 5.952520 5.165954 10.878452 7.186680 6.547216 11.867231 7.441230 9.404372 2.707351 0.000000 3.454229 9.765698 6.198845 2.128812 2.984310 1.110983 2.924795 2.195308 2.150170 2.618978 3.447735 8.544501 4.023201 4.612750 9.434795 4.837895 7.238263 2.589509 3.820848 0.000000 3.471384 11.921737 8.656253 3.050191 2.152766 3.001035 1.108188 2.218363 4.464318 5.368438 5.264875 10.891811 6.715304 6.636181 11.653391 7.261020 9.471701 3.904750 2.603965 3.022158 0.000000 2.943041 11.444845 8.552619 3.338845 2.198554 3.437075 1.104630 2.226336 4.630802 5.798947 4.968057 10.599033 6.979918 6.305291 11.287502 7.196362 9.127024 4.355237 2.747854 3.979869 1.788317 0.000000 2.735319 9.136182 6.221877 2.906961 2.916443 2.190800 2.192868 1.102679 2.690151 3.832004 2.882498 8.261163 4.806923 4.088703 8.895065 4.910691 6.820126 3.952887 3.968578 3.073028 3.087380 2.423760 0.000000 3.865520 10.054351 6.780708 3.373120 3.375526 2.227920 2.230513 1.103178 3.064137 3.718662 3.918309 9.011081 4.902640 5.061579 9.594960 5.471612 7.673010 4.341335 4.345629 2.436350 2.465112 2.786892 1.781907 0.000000 5.175238 8.297714 4.552338 4.016593 5.174194 2.764382 5.041498 3.805060 2.180040 1.097322 3.430763 6.930159 2.165680 3.917885 7.747961 3.430288 5.859530 4.207078 6.077696 2.364352 5.224788 5.971149 4.273558 3.689081 0.000000 2.478857 7.275509 4.666553 2.882299 3.698494 2.757789 4.054023 3.191046 2.173710 3.427254 1.095927 6.467004 3.917240 2.173004 7.376811 3.436152 4.957003 3.395602 4.612603 3.809590 5.028511 4.434920 2.623566 4.038582 4.337838 0.000000 9.265560 2.202177 2.710595 9.008035 10.315889 8.357798 10.575843 9.240462 6.845191 6.263133 6.223338 1.097070 4.920519 4.863831 2.239830 4.046115 2.219553 8.931445 11.205129 8.762110 11.291248 11.137412 8.835983 9.486646 7.035170 6.974260 0.000000 9.571235 2.210624 3.484993 9.564050 10.598705 8.664596 10.471807 9.035047 7.212234 6.796402 6.473443 2.244161 5.568615 5.163666 1.097065 4.602669 2.830350 9.846082 11.609875 9.213966 11.244156 10.792392 8.395312 9.103692 7.617432 7.103020 3.166682 0.000000 10.811077 2.210838 4.106647 10.649765 11.822568 9.775860 11.803897 10.354553 8.269011 7.643797 7.646036 2.247097 6.280272 6.279433 1.096112 5.466222 3.571062 10.779509 12.805316 10.204329 12.521642 12.236391 9.828989 10.416882 8.367766 8.375565 2.561818 1.860608 0.000000 6.713730 6.213788 2.566114 5.866735 7.159250 4.748252 7.114361 5.705829 3.463897 2.189518 3.915526 4.758373 1.094358 3.436323 5.521805 2.166068 4.033027 5.942937 8.111241 4.720994 7.505772 7.905210 5.763436 5.642378 2.514935 5.011416 4.759888 5.553711 6.007678 0.000000 4.918160 4.794534 2.792264 5.135443 6.153537 4.727732 6.430360 5.297963 3.449026 3.914694 2.168516 4.086590 3.452256 1.094252 5.019500 2.193654 2.584381 5.378835 7.055270 5.572471 7.349556 6.796632 4.654567 5.862172 5.012005 2.487730 4.699801 4.854579 6.049999 4.347964 0.000000 6.999287 2.935557 2.125400 7.003529 8.209461 6.583938 8.588689 7.398896 5.146982 5.071020 4.171719 2.165772 4.051708 2.828293 3.469944 2.739597 1.109184 6.988207 9.059937 7.222284 9.429698 9.057451 6.877562 7.862864 6.071488 4.696716 2.577985 3.797964 4.385621 4.488985 2.343082 0.000000 7.221186 2.688096 2.134517 7.325998 8.367938 6.647131 8.441496 7.125013 5.212731 5.137798 4.226504 2.163107 4.108691 2.873498 2.724596 2.785254 1.108657 7.570102 9.325637 7.340097 9.299066 8.778701 6.457120 7.430436 6.141791 4.748002 3.120811 2.526512 3.797714 4.540522 2.365963 1.803215 0.000000 C14H16O3 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 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,11,13,14,8,7,17,15,9,16,12,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:33OOOCCCCCC3C3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6s7;s6;s9;s9;s2;s10;s11;s2s12;s3s13s14;s3s12;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s15;s15;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5504641 0.1561558 0.1496088 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= 9045 NPrTT= 46158 LenC2= 7739 LenP2D= 25283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.449371462840 -767.504361562618 -0.054990099778 -767.619554797347 -0.115193234729 -767.315839543843 0.303715253504 -767.626852467907 -0.311012924065 -767.660869568239 -0.034017100332 -767.661001840800 -0.000132272561 -767.661013218559 -0.000011377760 -767.661151991972 -0.000138773412 -767.661150344891 0.000001647081 -767.661152563596 -0.000002218706 -767.661152581831 -0.000000018234 -767.661152600177 -0.000000018347 -767.661152602943 -0.000000002766 -767.661152603001 -0.000000000058 -767.661152603005 -0.000000000004 -767.661152603 16 7.639604801667e+02 -4.024132640729e+03 1.375829120098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389167. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 3.12D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.04D+02 2.07D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 3.97D-01 6.94D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.55D-04 9.51D-04. 67 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 2.76D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 1.88D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 7.70D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.597 -1.228 137.649 1.663 -2.634 106.366 340.112 4.803 289.947 4.184 -13.132 171.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1841.800S 2017-07-30T08:54:39.000+02:00 -18.79406 -18.78112 -18.76652 -9.96493 -9.96358 -9.96342 -9.95514 -9.95246 -9.95063 -9.91610 -9.90855 -9.90572 -9.90565 -9.90553 -9.90256 -9.90111 -9.89860 -0.97351 -0.96399 -0.95621 -0.77955 -0.74236 -0.70437 -0.67909 -0.67261 -0.63102 -0.60936 -0.60759 -0.56263 -0.54814 -0.53213 -0.51585 -0.50314 -0.48357 -0.46883 -0.46238 -0.44175 -0.42798 -0.41239 -0.40390 -0.40103 -0.38944 -0.37970 -0.36944 -0.36063 -0.35065 -0.34276 -0.33950 -0.32728 -0.32540 -0.31956 -0.30939 -0.30489 -0.29892 -0.28347 -0.27942 -0.26873 -0.25687 -0.22640 -0.22211 -0.21118 -0.18926 -0.03846 -0.02591 0.00753 0.02815 0.03420 0.04569 0.08147 0.08968 0.09320 0.09587 0.09648 0.10297 0.10724 0.11103 0.11771 0.12096 0.12419 0.14323 0.14743 0.15268 0.15865 0.16291 0.16419 0.17506 0.18359 0.19386 0.19848 0.20362 0.21706 0.22051 0.22588 0.24444 0.24911 0.26016 0.26233 0.26785 0.27492 0.28213 0.28819 0.29737 0.30016 0.30676 0.31356 0.32041 0.32654 0.33342 0.33633 0.34018 0.34283 0.34614 0.35124 0.36337 0.37434 0.37773 0.38446 0.38800 0.39561 0.40459 0.40591 0.41757 0.42455 0.43200 0.44163 0.44382 0.46442 0.46924 0.47749 0.48795 0.49371 0.50512 0.51353 0.52807 0.56480 0.58467 0.61348 0.62074 0.62285 0.64970 0.65278 0.66296 0.71726 0.73809 0.75548 0.77040 0.79167 0.80208 0.82981 0.84356 0.85009 0.86737 0.87917 0.91308 0.91671 0.92151 0.93776 0.94271 0.94592 0.99375 1.00543 1.01623 1.03629 1.05011 1.06506 1.07594 1.08442 1.10703 1.13462 1.14153 1.15153 1.18115 1.19598 1.20404 1.24293 1.25126 1.29015 1.33422 1.35081 1.39745 1.46390 1.49315 1.59780 1.63985 1.79821 22.29956 22.41033 22.45323 22.53768 22.54730 22.57160 22.58016 22.59745 22.61084 22.64269 22.66001 22.69713 22.73522 22.79222 41.46656 41.49274 41.56248 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 31 32 33 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.312843 -0.298165 -0.269156 -0.170064 -0.098146 -0.260399 -0.425962 -0.493606 0.541226 -0.454880 -0.412398 -0.053730 -0.372250 -0.355348 -0.350278 0.336034 -0.310299 0.256091 0.237392 0.216320 0.206896 0.228212 0.249999 0.227956 0.229255 0.274534 0.249496 0.222497 0.227299 0.247168 0.246817 0.224705 0.215628 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 15 16 17 O O O C C C C C C C C C C C C C C -0.312843 -0.298165 -0.269156 0.086028 0.139245 -0.044079 0.009145 -0.015652 0.541226 -0.225625 -0.137865 0.195766 -0.125081 -0.108531 0.099519 0.336034 0.130034 0.00000 8.76974966e-01 1.10292379e+00 2.13364862e-01 2.27596573e+02 -1.22765386e+00 1.37648548e+02 1.66346441e+00 -2.63433287e+00 1.06365876e+02 -7.4321 -0.0008 -0.0001 0.0005 3.8780 7.4179 29.0150 37.2905 51.2638 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 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|A|A|A|A|A|A|A|A|A 28.8506 37.1398 51.2097 69.0006 81.8997 104.8434 122.5353 193.6183 204.0783 230.1226 259.3709 305.7123 353.7794 365.8815 405.6994 410.7402 418.5618 479.8909 539.9173 586.0963 598.0366 630.2599 654.5310 734.4567 737.2373 758.8379 778.5130 795.5515 802.3401 819.3978 825.0858 830.0909 841.8742 898.5167 910.2679 916.7109 934.3206 954.6337 966.1396 971.6506 986.5199 1006.0683 1018.5960 1025.0443 1028.6554 1052.4242 1077.0814 1098.1349 1112.7884 1114.9397 1139.8502 1152.4752 1179.1028 1182.1977 1193.4308 1207.9286 1215.4683 1224.2644 1238.4743 1263.0972 1274.6805 1287.8758 1298.6956 1311.7608 1329.3867 1349.9391 1368.0063 1385.7154 1415.6032 1422.3719 1453.1635 1469.4967 1472.8312 1483.4392 1501.0836 1584.6117 1622.2276 2964.3328 2967.4521 2992.4753 3026.9124 3030.4045 3059.8091 3071.6087 3095.4562 3115.2337 3119.0906 3128.7334 3136.8628 3146.8865 3160.2338 3163.8637 3181.4156 4.0234 4.2288 4.8003 4.3147 3.8148 4.4155 3.8347 3.1341 4.4169 6.6530 2.8670 3.9415 4.2371 3.6900 4.5203 2.7748 2.7357 4.1758 2.4388 6.5973 5.5706 4.8262 2.4980 4.6401 5.1972 5.7691 5.5915 4.7146 3.9891 3.4004 1.3531 1.5827 1.6585 1.1928 2.8513 2.3402 1.7731 1.4095 2.0713 1.4905 3.0789 2.6475 1.7390 1.4806 1.4395 1.2560 2.4479 1.3609 1.3319 1.3440 1.5524 1.5670 1.3136 1.3211 1.3305 1.5674 1.4081 2.9763 1.4506 1.4332 1.3919 1.3210 1.7707 1.3668 1.7940 1.3780 3.0484 3.7549 2.0395 2.7260 1.0888 1.0963 1.2049 1.1901 2.3509 7.0977 6.3704 1.0557 1.0826 1.0624 1.1069 1.0616 1.0992 1.0531 1.1048 1.0919 1.0894 1.0884 1.0888 1.0988 1.0946 1.0953 1.1192 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