Gaussian 09 GINC-KIMIK2028 CBGUSER 000290154 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,3,5,7,2,6,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.1/rA:24O1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11355.inp" -scrdir="/scratch/" chk=000290154.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 000290154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 6 3 6 7 13 4 14 15 5 16 17 6 18 19 8 9 10 20 11 21 12 22 12 23 24 1.2035 1.5438 1.5356 1.506 1.1198 1.5424 1.1024 1.1056 1.5324 1.105 1.1031 1.5164 1.1051 1.1067 1.4027 1.4043 1.3981 1.0881 1.3966 1.0882 1.3979 1.0889 1.399 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 2 2 2 4 4 14 3 3 3 5 5 16 4 4 4 6 6 18 1 1 2 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 2 5 5 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 105.8377 112.5645 109.4884 112.1247 106.6871 109.8967 107.4088 110.9058 110.8702 111.3004 110.5239 105.879 107.185 110.5351 111.0394 110.5361 111.4218 106.1715 106.6022 112.5423 112.0171 110.8056 109.59 105.328 125.2726 124.7869 109.9123 119.878 120.5264 119.5938 120.0475 120.2865 119.6651 120.091 120.0135 119.8945 120.2661 119.7616 119.972 120.227 119.8385 119.9343 119.7743 120.1329 120.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 13 13 13 3 3 7 7 13 13 3 3 6 6 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 2 2 9 9 2 2 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4449 LenP2D= 15765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.06D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00295 0.00510 0.01488 0.01500 0.02026 0.02080 0.02088 0.02105 0.02109 0.02116 0.02118 0.02121 0.02305 0.03608 0.04375 0.04667 0.04957 0.05203 0.05515 0.05919 0.06591 0.06732 0.06893 0.07120 0.08570 0.09544 0.10810 0.13686 0.15996 0.16000 0.16000 0.16016 0.16031 0.20467 0.21441 0.21999 0.22023 0.23643 0.24858 0.25129 0.26592 0.26846 0.28208 0.29282 0.30537 0.31655 0.32574 0.32936 0.33111 0.33166 0.33206 0.33403 0.33843 0.34940 0.34968 0.35026 0.35071 0.35196 0.41614 0.41715 0.45246 0.45790 0.45943 0.47687 0.79871 RFO step: Lambda=-5.50495384D-08. 1 2 0.00088077 0.00000037 0.00000084 0.00000080 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 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 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 2.36473 2.94342 2.94046 2.86936 2.10244 2.93729 2.08445 2.09172 2.92398 2.09110 2.08472 2.90801 2.08535 2.09605 2.67724 2.68307 2.67106 2.07365 2.66647 2.07376 2.67029 2.07090 2.67390 2.07110 2.07068 1.80172 2.02731 1.88106 2.01622 1.82727 1.89595 1.81971 1.95725 1.91035 1.97411 1.92687 1.87548 1.81256 1.91859 1.96354 1.92161 1.97041 1.87712 1.83504 2.01223 1.93988 1.93453 1.87495 1.86382 2.19439 2.18874 1.90002 2.10942 2.10548 2.06817 2.11046 2.08375 2.08897 2.10825 2.08973 2.08511 2.09584 2.09210 2.09524 2.09795 2.09209 2.09313 2.08568 2.09911 2.09838 -0.57398 -2.71596 1.48752 -2.79901 1.34219 -0.73751 1.35336 -0.78862 -2.86832 -2.88875 0.26127 -0.65677 2.49325 1.42745 -1.70571 -1.96857 1.15574 2.20045 -0.95843 0.15437 -3.00451 0.67980 -1.37565 2.81617 2.81071 0.75526 -1.33611 -1.37034 2.85740 0.76603 -0.50858 -2.64447 1.51483 1.54477 -0.59112 -2.71501 -2.64039 1.50691 -0.61698 -2.98030 0.15290 -0.79496 2.33824 1.23526 -1.91473 3.11670 -0.02810 -0.00797 3.13042 -3.11893 0.03775 0.00578 -3.12072 0.00358 3.14110 -3.13480 0.00272 0.00081 -3.13491 3.12735 -0.00837 0.00314 3.13816 -3.13437 0.00065 -0.00532 -3.14034 3.13041 -0.00461 0.00009 0.00000 -0.00009 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 0.00013 -0.00003 -0.00021 0.00002 0.00004 0.00008 -0.00005 0.00006 -0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 -0.00004 -0.00003 0.00011 0.00004 0.00002 -0.00008 0.00020 -0.00008 -0.00001 -0.00008 0.00004 -0.00008 -0.00008 0.00002 -0.00006 0.00013 0.00005 -0.00003 -0.00006 0.00008 -0.00004 0.00009 -0.00004 0.00005 -0.00012 0.00006 -0.00008 0.00006 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00047 -0.00052 -0.00065 -0.00050 -0.00055 -0.00068 -0.00048 -0.00053 -0.00066 0.00008 0.00054 0.00002 0.00048 0.00014 0.00060 0.00086 0.00080 0.00095 0.00089 0.00081 0.00075 0.00024 0.00039 0.00035 0.00042 0.00057 0.00054 0.00041 0.00056 0.00053 0.00010 0.00021 0.00023 -0.00006 0.00005 0.00007 0.00006 0.00016 0.00019 0.00007 -0.00039 -0.00004 -0.00050 -0.00005 -0.00051 -0.00013 -0.00016 -0.00007 -0.00010 0.00013 0.00019 0.00007 0.00013 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00006 -0.00009 0.00007 0.00002 0.00010 0.00004 -0.00007 -0.00002 -0.00004 0.00001 0.00002 0.00003 -0.00022 0.00006 -0.00003 0.00001 0.00003 -0.00001 0.00011 0.00001 0.00000 -0.00010 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00012 -0.00012 -0.00004 0.00005 0.00014 -0.00011 -0.00007 0.00011 0.00000 0.00007 -0.00011 -0.00001 -0.00001 -0.00009 -0.00005 0.00001 0.00015 -0.00001 -0.00003 0.00002 -0.00003 0.00004 0.00007 -0.00006 0.00003 -0.00006 0.00003 -0.00010 0.00004 0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00015 0.00004 -0.00001 0.00008 -0.00003 -0.00009 0.00034 0.00023 0.00018 0.00010 -0.00023 0.00006 -0.00026 0.00005 -0.00028 0.00081 0.00034 0.00071 0.00024 0.00058 0.00011 -0.00006 -0.00002 0.00008 0.00007 0.00012 0.00022 0.00003 0.00007 0.00018 -0.00013 -0.00017 -0.00008 -0.00024 -0.00028 -0.00019 -0.00014 -0.00018 -0.00009 -0.00010 0.00023 -0.00007 0.00025 -0.00009 0.00024 -0.00020 -0.00021 0.00026 0.00025 0.00027 0.00021 -0.00019 -0.00025 -0.00007 -0.00007 -0.00006 -0.00006 -0.00008 0.00003 -0.00001 0.00009 -0.00020 0.00007 -0.00021 0.00007 0.00028 0.00001 0.00017 -0.00010 0.00016 0.00000 -0.00043 0.00009 0.00001 0.00009 -0.00003 0.00005 0.00010 0.00003 -0.00004 -0.00012 0.00002 -0.00003 0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00017 -0.00008 0.00016 0.00018 -0.00009 -0.00014 0.00031 -0.00008 0.00006 -0.00020 0.00003 -0.00009 -0.00017 -0.00003 -0.00005 0.00028 0.00005 -0.00006 -0.00003 0.00006 0.00000 0.00016 -0.00010 0.00008 -0.00018 0.00010 -0.00017 0.00010 0.00006 -0.00003 0.00007 -0.00004 -0.00005 0.00007 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00032 -0.00047 -0.00066 -0.00042 -0.00058 -0.00077 -0.00014 -0.00030 -0.00048 0.00017 0.00031 0.00008 0.00022 0.00019 0.00032 0.00167 0.00114 0.00165 0.00113 0.00139 0.00086 0.00018 0.00037 0.00044 0.00050 0.00069 0.00076 0.00044 0.00063 0.00070 -0.00003 0.00004 0.00016 -0.00029 -0.00023 -0.00011 -0.00009 -0.00002 0.00010 -0.00003 -0.00016 -0.00011 -0.00025 -0.00014 -0.00027 -0.00033 -0.00036 0.00019 0.00015 0.00040 0.00039 -0.00011 -0.00012 -0.00007 -0.00009 -0.00003 -0.00005 -0.00008 -0.00001 -0.00007 0.00000 -0.00013 0.00009 -0.00011 0.00011 0.00021 -0.00001 0.00013 -0.00009 2.36489 2.94342 2.94003 2.86945 2.10245 2.93738 2.08443 2.09177 2.92408 2.09113 2.08468 2.90789 2.08537 2.09602 2.67724 2.68302 2.67107 2.07363 2.66648 2.07372 2.67029 2.07090 2.67388 2.07110 2.07067 1.80173 2.02714 1.88098 2.01638 1.82745 1.89586 1.81957 1.95756 1.91026 1.97418 1.92668 1.87551 1.81247 1.91842 1.96351 1.92156 1.97069 1.87717 1.83497 2.01220 1.93994 1.93453 1.87511 1.86372 2.19447 2.18856 1.90012 2.10925 2.10558 2.06823 2.11042 2.08383 2.08893 2.10820 2.08980 2.08509 2.09583 2.09209 2.09526 2.09798 2.09208 2.09311 2.08568 2.09913 2.09836 -0.57430 -2.71644 1.48687 -2.79943 1.34161 -0.73827 1.35322 -0.78892 -2.86880 -2.88858 0.26158 -0.65669 2.49346 1.42764 -1.70539 -1.96690 1.15688 2.20210 -0.95730 0.15576 -3.00365 0.67997 -1.37528 2.81660 2.81120 0.75595 -1.33535 -1.36990 2.85803 0.76673 -0.50861 -2.64442 1.51499 1.54448 -0.59134 -2.71512 -2.64048 1.50689 -0.61689 -2.98032 0.15274 -0.79507 2.33800 1.23512 -1.91500 3.11637 -0.02846 -0.00779 3.13057 -3.11853 0.03814 0.00566 -3.12085 0.00351 3.14101 -3.13483 0.00267 0.00073 -3.13492 3.12728 -0.00837 0.00301 3.13825 -3.13448 0.00076 -0.00511 -3.14035 3.13054 -0.00470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000014 0.003404 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.177180e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 6 3 6 7 13 4 14 15 5 16 17 6 18 19 8 9 10 20 11 21 12 22 12 23 24 1.2514 1.5576 1.556 1.5184 1.1126 1.5543 1.103 1.1069 1.5473 1.1066 1.1032 1.5389 1.1035 1.1092 1.4167 1.4198 1.4135 1.0973 1.411 1.0974 1.4131 1.0959 1.415 1.096 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 2 2 2 4 4 14 3 3 3 5 5 16 4 4 4 6 6 18 1 1 2 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 7 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 2 5 5 8 9 9 10 20 20 11 21 21 12 22 22 12 23 23 11 24 24 103.2307 116.1563 107.7768 115.521 104.695 108.6297 104.262 112.142 109.4547 113.1085 110.4016 107.457 103.8523 109.9272 112.5023 110.1003 112.8964 107.5512 105.14 115.2925 111.147 110.8405 107.4268 106.7889 125.7293 125.4055 108.8633 120.8607 120.6349 118.4972 120.9203 119.3903 119.6892 120.7937 119.7327 119.4679 120.0826 119.8684 120.0485 120.2039 119.868 119.9273 119.5005 120.27 120.2284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 13 13 13 3 3 7 7 13 13 3 3 6 6 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 2 2 9 9 2 2 8 8 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 14 15 4 14 15 4 14 15 1 5 1 5 1 5 8 9 8 9 8 9 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 2 1 2 1 2 10 20 10 20 11 21 11 21 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 -32.8867 -155.6132 85.2288 -160.3715 76.902 -42.256 77.5418 -45.1846 -164.3426 -165.5135 14.9694 -37.6303 142.8526 81.7869 -97.7302 -112.7907 66.2191 126.0764 -54.9138 8.8446 -172.1456 38.9496 -78.8188 161.3544 161.0416 43.2732 -76.5536 -78.5145 163.7171 43.8903 -29.1395 -151.5168 86.7933 88.5088 -33.8684 -155.5584 -151.2833 86.3395 -35.3505 -170.7584 8.7607 -45.5477 133.9714 70.7751 -109.7058 178.5736 -1.6098 -0.4569 179.3597 -178.7018 2.1629 0.331 -178.8043 0.2052 179.9718 -179.6108 0.1557 0.0465 -179.6173 179.1841 -0.4798 0.1801 179.8034 -179.586 0.0373 -0.3045 -179.928 179.3591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,10,11,4,8,9,3,5,7,2,6,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.1/rA:24O1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437393 0.000000 3.622478 1.543813 0.000000 3.600063 2.487435 1.542435 0.000000 2.414552 2.498742 2.474703 1.532423 0.000000 1.203467 1.535626 2.456727 2.444511 1.516381 0.000000 3.038490 1.505959 2.536833 3.696896 3.623864 2.523492 0.000000 3.940474 2.517915 3.566942 4.887873 4.893486 3.652466 1.402654 0.000000 3.485281 2.527511 3.161273 4.064868 3.857496 3.042399 1.404291 2.425896 0.000000 4.966914 3.803808 4.741367 6.070293 6.032795 4.808549 2.426073 1.398062 2.796218 0.000000 4.613391 3.809411 4.444808 5.430755 5.228834 4.363138 2.426755 2.797231 1.396597 2.419371 0.000000 5.252211 4.310866 5.101922 6.300216 6.175614 5.099794 2.804956 2.424591 2.423788 1.397873 1.398961 0.000000 2.774035 1.119780 2.188773 3.099993 3.175350 2.144664 2.160933 2.596655 3.443079 3.991556 4.585151 4.806147 0.000000 4.412287 2.193911 1.102405 2.197672 3.349599 3.302897 3.158065 3.847816 4.000163 5.056547 5.173053 5.619210 2.337361 0.000000 4.244786 2.195894 1.105633 2.190280 3.096688 3.127470 2.557939 3.611096 2.775060 4.541295 3.911657 4.667329 3.018396 1.762014 0.000000 4.140762 3.103867 2.189920 1.104964 2.181114 3.075757 4.480805 5.524078 5.048726 6.798245 6.418303 7.183426 3.370840 2.354818 3.010165 0.000000 4.440429 3.362332 2.194923 1.103122 2.190893 3.315540 4.331193 5.582524 4.405544 6.639989 5.688656 6.688360 4.100504 2.811802 2.350013 1.765444 0.000000 2.716094 3.323512 3.356206 2.206381 1.105131 2.170532 4.560406 5.740933 4.888166 6.933869 6.246713 7.152775 3.741178 4.050627 4.105070 2.364356 2.835251 0.000000 2.821183 3.184311 3.115885 2.201081 1.106730 2.156301 3.968187 5.332000 3.799813 6.300812 5.072922 6.196899 4.046096 4.114360 3.404694 3.016618 2.372266 1.758635 0.000000 4.187814 2.726396 3.780559 5.102717 5.189365 3.923814 2.165870 1.088145 3.415314 2.155111 3.885333 3.407421 2.335345 3.803807 4.058002 5.540754 5.919619 5.908452 5.812316 0.000000 3.390495 2.736707 3.065185 3.588078 3.278853 2.845164 2.164481 3.413286 1.088198 3.884403 2.156289 3.408588 3.810323 4.068333 2.632901 4.657736 3.750757 4.327366 2.973712 4.317307 0.000000 5.810129 4.673389 5.619228 6.999464 6.999518 5.721841 3.411415 2.156793 3.885145 1.088931 3.406864 2.158870 4.662867 5.790448 5.467532 7.649502 7.611478 7.855671 7.332079 2.477157 4.973326 0.000000 5.265797 4.682114 5.170784 5.992603 5.734452 5.046906 3.412658 3.886102 2.156256 3.406386 1.088880 2.159404 5.550753 5.971935 4.520015 7.042056 6.088549 6.752547 5.376383 4.974192 2.480740 4.306649 0.000000 6.239207 5.398700 6.153803 7.350154 7.215809 6.152573 3.892790 3.410351 3.409215 2.159675 2.160223 1.087836 5.872033 6.648095 5.651360 8.250267 7.684346 8.195592 7.170682 4.304563 4.306000 2.487981 2.487756 0.000000 1.9795213 0.5926891 0.5730614 -9.90209 -9.90115 -9.90106 -9.90081 -9.90009 -9.89943 -9.89881 -0.98244 -0.79040 -0.76302 -0.70084 -0.67819 -0.64692 -0.62277 -0.55187 -0.54306 -0.52490 -0.48477 -0.46185 -0.43686 -0.41192 -0.40881 -0.40076 -0.37926 -0.37756 -0.37617 -0.36567 -0.34847 -0.33129 -0.32149 -0.31418 -0.30781 -0.29714 -0.29194 -0.28290 -0.22729 -0.22295 -0.19479 -0.05964 -0.03609 -0.03019 0.07093 0.08884 0.09612 0.10158 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85920 0.97767 0.82403 1.23447 1.12360 1.04935 0.38756 0.26613 0.27514 1.17424 0.81397 0.72128 0.66039 0.88441 0.87734 0.90151 0.05253 0.11243 0.16544 1.17428 0.81421 0.72379 0.63212 0.86756 0.90942 0.89026 0.10642 0.20284 0.17505 1.17426 0.81429 0.72394 0.60455 0.88652 0.86237 0.92219 0.12767 0.09814 0.22046 1.17423 0.81419 0.72817 0.61358 0.90000 0.89309 0.90425 0.18157 0.11655 0.19776 1.17465 0.81375 0.79856 0.34671 0.85167 0.84181 0.77178 0.09321 0.09667 0.12772 1.17438 0.81391 0.75942 0.36205 0.90122 0.82997 0.86484 -0.16044 -0.00717 -0.09490 1.17436 0.81401 0.75320 0.54395 0.92575 0.83121 0.87310 0.08912 0.24186 0.22297 1.17433 0.81400 0.75125 0.52889 0.93613 0.83038 0.87066 0.12079 0.17976 0.16788 1.17439 0.81411 0.75645 0.50821 0.93517 0.82017 0.86561 0.08055 0.15643 0.10885 1.17438 0.81411 0.75596 0.51445 0.92303 0.82648 0.87250 -0.03056 0.20709 0.17910 1.17438 0.81415 0.75502 0.52152 0.94088 0.82157 0.86034 0.12945 0.15027 0.08499 0.50693 0.23196 0.51666 0.24782 0.51518 0.23756 0.51620 0.25453 0.51598 0.25842 0.50770 0.23448 0.50663 0.24375 0.52036 0.24384 0.52090 0.25053 0.51969 0.25130 0.51957 0.25317 0.51955 0.24798 0.7791 -2.2223 1.9334 3.0469 -61.6209 -74.0465 -71.4471 -3.0229 2.7353 9.1564 7.4173 -5.0083 -2.4090 -3.0229 2.7353 9.1564 -20.1965 6.1336 10.4416 -4.7717 3.5268 2.5190 -8.3860 -2.2624 8.0934 -1.2548 -1909.0895 -445.4464 -404.9256 12.3421 0.4911 -2.5417 25.6463 19.0280 30.5810 -428.7219 -410.1699 -140.3692 37.1785 13.5600 -6.9055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,10,11,4,8,9,3,5,7,2,6,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.1/rA:24O1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502242 0.000000 3.646957 1.557590 0.000000 3.660109 2.456614 1.554347 0.000000 2.482998 2.517464 2.441675 1.547304 0.000000 1.251360 1.556026 2.440639 2.450713 1.538855 0.000000 3.058426 1.518402 2.610892 3.847845 3.809324 2.600507 0.000000 4.022145 2.553345 3.653218 4.929590 5.019965 3.736612 1.416732 0.000000 3.434683 2.553142 3.262793 4.457384 4.226269 3.158095 1.419820 2.437717 0.000000 5.039867 3.855754 4.853642 6.214341 6.248848 4.927021 2.462309 1.413465 2.820690 0.000000 4.579926 3.852928 4.564514 5.843761 5.626769 4.499797 2.461341 2.818345 1.411035 2.442957 0.000000 5.278158 4.367958 5.229980 6.603778 6.507532 5.241954 2.849752 2.448860 2.449902 1.413059 1.414969 0.000000 2.911607 1.112564 2.173025 2.811130 3.025913 2.130100 2.150035 2.611406 3.449878 4.022128 4.609488 4.842329 0.000000 4.580581 2.222139 1.103045 2.231256 3.424613 3.403480 3.042039 3.736826 3.847630 4.904503 4.988374 5.437163 2.447538 0.000000 3.986199 2.190831 1.106890 2.200164 2.837553 2.886169 2.752868 3.942377 2.899736 4.922993 4.132065 5.004254 3.078238 1.781701 0.000000 4.067214 2.848200 2.193832 1.106561 2.189855 2.938138 4.329708 5.186396 5.190700 6.553683 6.554838 7.145713 2.758389 2.482950 3.098490 0.000000 4.568370 3.435713 2.223856 1.103184 2.222478 3.397664 4.701986 5.832049 5.117591 7.051055 6.469348 7.328421 3.869625 2.718956 2.484365 1.782621 0.000000 2.772594 3.356695 3.411215 2.251871 1.103522 2.189552 4.693345 5.801054 5.190696 7.067459 6.571515 7.402536 3.605213 4.289451 3.916077 2.471650 2.809169 0.000000 2.861600 3.158380 2.924643 2.205163 1.109181 2.149587 4.185318 5.527171 4.231563 6.618889 5.577383 6.644763 3.902256 3.975810 2.899587 3.086377 2.456938 1.776272 0.000000 4.312493 2.756273 3.844105 4.981818 5.197647 3.977988 2.176499 1.097331 3.433362 2.176800 3.915649 3.440719 2.348799 3.750860 4.392948 4.999515 5.943938 5.853777 5.887882 0.000000 3.283008 2.760855 3.165789 4.120858 3.737894 2.954444 2.183031 3.435165 1.097384 3.917956 2.172267 3.440172 3.821189 3.954562 2.577415 5.014148 4.633425 4.726605 3.488384 4.344230 0.000000 5.909889 4.729650 5.730718 7.081785 7.177876 5.837726 3.451277 2.177530 3.916544 1.095873 3.438144 2.179101 4.699584 5.649572 5.887828 7.307927 7.944330 7.944376 7.624026 2.502726 5.013796 0.000000 5.201712 4.727379 5.294146 6.499119 6.197144 5.189186 3.451288 3.914290 2.175426 3.437109 1.095979 2.179605 5.578781 5.781900 4.685808 7.312420 7.011818 7.148741 5.962650 5.011578 2.496697 4.345646 0.000000 6.268094 5.463699 6.290911 7.681795 7.574358 6.305706 3.945506 3.443279 3.443275 2.181376 2.182652 1.095755 5.917030 6.457706 6.006995 8.234836 8.377409 8.468491 7.662407 4.346917 4.344289 2.514144 2.513416 0.000000 2.0446876 0.5610913 0.5321381 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= 143 144 144 144 144 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4434 LenP2D= 15628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.669763388727 -500.706902987256 -0.037139598529 -500.850124310622 -0.143221323366 -500.869943918103 -0.019819607481 -500.908454743219 -0.038510825116 -500.908849748133 -0.000395004914 -500.908932899026 -0.000083150893 -500.908952866823 -0.000019967797 -500.908989288730 -0.000036421907 -500.908989360381 -0.000000071651 -500.908989479904 -0.000000119523 -500.908989513964 -0.000000034060 -500.908989530180 -0.000000016216 -500.908989530742 -0.000000000562 -500.908989530781 -0.000000000039 -500.908989530793 -0.000000000011 -500.908989531 16 4.989096436335e+02 -2.488193449147e+03 8.270409106153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06517205e-01 -8.74317688e-01 7.60660471e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017118703 0.056404163 -0.049629394 -0.000028536 -0.010626186 -0.003324364 -0.003495088 -0.008944325 0.005492515 0.012899001 -0.004815684 0.006068397 0.012641674 0.002197873 0.006722692 0.016961156 -0.044063324 0.037059435 0.004922752 -0.004196821 -0.010087597 -0.000930567 -0.001397359 -0.002599044 0.002315897 0.001493293 0.002435508 -0.008208772 -0.004556854 -0.005735577 -0.000887830 0.006166045 0.008338222 -0.009739601 0.001855035 0.002098171 -0.001721561 0.005191178 0.005090809 -0.000073894 -0.001234003 0.000409512 -0.000696765 0.002012629 -0.001730137 -0.000037894 0.000534481 -0.001147275 0.000681037 -0.001045308 0.000534781 -0.001543418 0.001897685 -0.001597894 -0.002532083 0.001146744 -0.000150653 0.002399243 -0.002990960 -0.004065473 0.004421516 0.002659012 0.003369633 -0.003842241 -0.001835500 -0.002443095 -0.001225285 0.003023789 0.003695566 -0.005160040 0.001124398 0.001195263 0.056404163 0.012334068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.919552541659 -500.919722730858 -0.000170189199 -500.919722404510 0.000000326348 -500.919723471732 -0.000001067222 -500.919814395810 -0.000090924078 -500.919814257111 0.000000138698 -500.919814518771 -0.000000261660 -500.919814551190 -0.000000032419 -500.919814563309 -0.000000012119 -500.919814564199 -0.000000000891 -500.919814564213 -0.000000000013 -500.919814564219 -0.000000000006 -500.919814564 12 4.983106558937e+02 -2.467686477352e+03 8.171537085700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.757805 -9.989200 -9.918712 -9.916547 -9.908899 -9.908106 -9.906771 -9.905069 -9.905017 -9.904207 -9.903882 -9.903818 -0.954489 -0.783898 -0.762469 -0.697028 -0.672882 -0.644463 -0.621144 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1.328358 1.359231 1.422641 1.496318 1.702364 22.314536 22.464462 22.529052 22.557658 22.558063 22.619281 22.645469 22.657128 22.680851 22.701168 22.779149 41.553681 29.116548 15.956324 15.955550 15.955334 15.956050 15.958185 15.957596 15.956109 15.955315 15.956275 15.954716 15.954913 2.659924 1.450210 1.424394 1.511033 1.602743 1.532910 1.583525 1.397942 1.475611 1.337596 1.234466 1.050340 1.176842 1.687999 1.217075 1.312858 1.202733 1.246564 1.203848 1.332805 1.658085 1.537966 1.209578 1.258039 1.322554 1.393880 1.445331 1.422225 1.153955 1.341760 2.137621 1.952677 1.405461 1.426602 1.028651 1.173161 1.574065 1.147637 1.153994 1.153554 1.138153 1.214938 1.265808 1.166752 1.265558 1.232349 1.526831 1.399697 1.155119 1.446653 1.216289 1.301080 1.329394 1.224451 1.492330 1.440317 1.202632 1.217314 1.360095 1.443269 1.451006 1.422632 1.692167 1.376955 1.380193 1.660357 1.879050 1.579103 1.777096 1.784918 2.176581 1.787080 1.901333 2.073114 2.087219 1.958316 1.888794 2.064786 1.760591 2.260791 2.001133 2.097875 1.760994 1.962907 2.988949 1.697893 2.232862 2.692200 1.971031 2.911235 2.010903 2.584888 2.299435 2.334312 2.485103 2.757989 2.499096 2.912272 2.924939 2.934460 2.900222 2.882964 2.967879 3.035443 2.962251 3.077801 2.745272 2.892599 2.629305 2.726465 2.607260 2.555791 2.773720 2.749678 2.656894 2.712882 2.770291 2.856669 2.939452 5.161173 57.411312 57.413420 57.408014 57.410406 57.405819 57.401504 57.393264 57.375143 57.394973 57.392406 57.381703 105.843103 4.983106558937D+02 PT1148.800S 2018-04-12T15:45:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C C C H H H H H H H H H H H H -0.129593 -0.363544 -0.495937 -0.434396 -0.523391 0.083471 0.556698 -0.469532 -0.374061 -0.219932 -0.236541 -0.252573 0.261109 0.235529 0.247260 0.229269 0.225607 0.257822 0.249625 0.235800 0.228576 0.229015 0.227252 0.232465 0.00000 -9.90811 -9.90677 -9.90507 -9.90502 -9.90421 -9.90388 -9.90382 -0.95449 -0.78390 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22.52905 22.55766 22.55806 22.61928 22.64547 22.65713 22.68085 22.70117 22.77915 41.55368 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 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 -18.75780 -9.98920 -9.91871 -9.91655 -9.90890 -9.90811 -9.90677 -9.90507 -9.90502 -9.90421 -9.90388 -9.90382 -0.95449 -0.78390 -0.76247 -0.69703 -0.67288 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85912 0.98031 0.85261 1.28172 1.09280 0.99276 0.41142 0.26107 0.30766 1.17428 0.81396 0.71963 0.67832 0.87784 0.87561 0.89344 0.04223 0.10714 0.16888 1.17431 0.81422 0.72436 0.63630 0.84804 0.91784 0.88595 0.07190 0.24426 0.15207 1.17429 0.81428 0.72381 0.62159 0.87534 0.85959 0.92340 0.10957 0.09364 0.22631 1.17426 0.81421 0.72677 0.62879 0.88760 0.88133 0.91235 0.15680 0.10085 0.21906 1.17475 0.81380 0.79640 0.38107 0.88031 0.83725 0.70016 0.07602 0.07652 0.15402 1.17440 0.81396 0.75702 0.38894 0.89346 0.82914 0.85837 -0.16909 -0.00535 -0.10200 1.17440 0.81404 0.75253 0.55981 0.91997 0.82767 0.86396 0.08347 0.24228 0.21842 1.17438 0.81402 0.75142 0.54997 0.92816 0.82611 0.85983 0.10884 0.18139 0.18002 1.17442 0.81414 0.75557 0.51998 0.92439 0.82005 0.85928 0.06340 0.16385 0.12535 1.17442 0.81414 0.75553 0.52700 0.91559 0.82509 0.86350 -0.01492 0.20485 0.17346 1.17442 0.81417 0.75511 0.53429 0.93578 0.81665 0.84998 0.13404 0.14632 0.08499 0.50874 0.23846 0.51485 0.24633 0.51395 0.26067 0.51419 0.27082 0.51427 0.25823 0.50823 0.23771 0.50493 0.25243 0.51668 0.25613 0.51635 0.26233 0.51628 0.25880 0.51620 0.26038 0.51594 0.25604 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 O C C C C C C C C C C C H H H H H H H H H H H H -0.172003 -0.351326 -0.469251 -0.421819 -0.502016 0.109703 0.561162 -0.456538 -0.374129 -0.220435 -0.238659 -0.245753 0.252795 0.238824 0.225377 0.214991 0.227506 0.254059 0.242636 0.227183 0.221315 0.224925 0.223429 0.228025 0.00000 4.04574611e-01 -1.03223171e+00 6.41690422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0283 -2.6237 1.6310 3.2560 -60.6859 -75.7598 -70.1594 -3.5044 2.3496 8.8033 8.1824 -6.8915 -1.2910 -3.5044 2.3496 8.8033 -17.2135 -2.1034 0.5004 -6.0074 2.8128 0.7334 -3.6468 -0.9592 6.7754 -3.3295 -2064.3873 -479.4922 -354.9847 17.2008 -3.7087 -4.9174 25.4356 3.4288 24.2839 -465.1105 -422.7282 -133.4148 36.6708 10.3076 -3.2101 0 -500.9198146 5.02E-9 3.881E-5 6.0834386,-5.1236251,-0.9598135,-2.6054573,1.7468663,6.5450327 C01 [X(C11H12O1)] 0.4045746 -1.0322317 0.6416904 @ -0.000005601 0.000079470 -0.000043921 0.000124058 0.000092684 -0.000042853 -0.000060460 -0.000051813 -0.000044551 0.000046781 0.000015072 0.000044867 -0.000058877 0.000053198 -0.000040873 -0.000028387 -0.000174057 0.000097785 -0.000052930 0.000047208 0.000036715 0.000032393 -0.000025986 -0.000018182 0.000031014 -0.000008457 -0.000004608 -0.000007853 -0.000001482 0.000004663 -0.000011534 -0.000017131 -0.000002635 0.000001551 0.000009881 -0.000004281 -0.000011664 -0.000008669 0.000002505 0.000011308 0.000004311 0.000015881 0.000007962 0.000010766 0.000013030 -0.000007429 -0.000002000 -0.000017788 -0.000010648 -0.000018245 -0.000011394 0.000008114 0.000008062 0.000011077 0.000011438 -0.000004775 0.000000257 -0.000008726 0.000006770 0.000003340 -0.000014720 -0.000004682 -0.000001154 0.000002535 0.000001176 -0.000003770 -0.000002179 -0.000006205 0.000002599 0.000003856 -0.000005095 0.000003290 148.1171 AuxInfo=1/0/N:12,10,11,4,8,9,3,5,7,2,6,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.1/rA:24O1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290154 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,10,11,4,8,9,3,5,7,2,6,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.1/rA:24O1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11966.inp" -scrdir="/scratch/" chk=000290154-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 000290154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000244 0.000053 0.062386 0.024072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.705986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.3023117779 144 336 144 43 43 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 24 24 24 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 0 148.1171 AuxInfo=1/0/N:12,10,11,4,8,9,3,5,7,2,6,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.1/rA:24O1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502243 0.000000 3.646957 1.557590 0.000000 3.660109 2.456615 1.554347 0.000000 2.482997 2.517464 2.441675 1.547304 0.000000 1.251360 1.556026 2.440639 2.450713 1.538854 0.000000 3.058426 1.518402 2.610893 3.847846 3.809324 2.600507 0.000000 4.022146 2.553345 3.653219 4.929590 5.019965 3.736612 1.416732 0.000000 3.434683 2.553141 3.262792 4.457384 4.226268 3.158095 1.419819 2.437716 0.000000 5.039867 3.855754 4.853643 6.214341 6.248847 4.927022 2.462309 1.413464 2.820690 0.000000 4.579927 3.852928 4.564515 5.843761 5.626770 4.499798 2.461341 2.818345 1.411035 2.442957 0.000000 5.278159 4.367958 5.229980 6.603778 6.507532 5.241954 2.849752 2.448859 2.449902 1.413059 1.414969 0.000000 2.911607 1.112564 2.173025 2.811130 3.025913 2.130100 2.150034 2.611406 3.449876 4.022128 4.609488 4.842329 0.000000 4.580582 2.222139 1.103046 2.231257 3.424614 3.403481 3.042040 3.736826 3.847630 4.904503 4.988374 5.437162 2.447538 0.000000 3.986199 2.190831 1.106889 2.200164 2.837553 2.886169 2.752868 3.942377 2.899736 4.922993 4.132065 5.004254 3.078237 1.781701 0.000000 4.067214 2.848200 2.193832 1.106561 2.189856 2.938138 4.329709 5.186396 5.190700 6.553683 6.554839 7.145713 2.758389 2.482950 3.098490 0.000000 4.568371 3.435714 2.223856 1.103184 2.222479 3.397665 4.701987 5.832049 5.117591 7.051055 6.469349 7.328421 3.869625 2.718956 2.484365 1.782622 0.000000 2.772594 3.356695 3.411214 2.251870 1.103522 2.189551 4.693345 5.801054 5.190696 7.067459 6.571515 7.402536 3.605213 4.289451 3.916077 2.471650 2.809168 0.000000 2.861600 3.158380 2.924642 2.205162 1.109180 2.149586 4.185318 5.527171 4.231563 6.618889 5.577383 6.644763 3.902255 3.975810 2.899587 3.086377 2.456938 1.776271 0.000000 4.312494 2.756274 3.844106 4.981818 5.197647 3.977988 2.176499 1.097331 3.433362 2.176800 3.915650 3.440720 2.348800 3.750860 4.392948 4.999515 5.943939 5.853777 5.887882 0.000000 3.283008 2.760855 3.165788 4.120858 3.737894 2.954444 2.183030 3.435164 1.097384 3.917956 2.172268 3.440172 3.821188 3.954562 2.577415 5.014148 4.633425 4.726605 3.488384 4.344230 0.000000 5.909889 4.729649 5.730718 7.081785 7.177876 5.837726 3.451277 2.177529 3.916544 1.095873 3.438144 2.179101 4.699583 5.649572 5.887827 7.307926 7.944330 7.944375 7.624026 2.502725 5.013796 0.000000 5.201713 4.727378 5.294145 6.499119 6.197144 5.189186 3.451288 3.914289 2.175426 3.437109 1.095979 2.179605 5.578780 5.781900 4.685807 7.312420 7.011818 7.148741 5.962650 5.011578 2.496697 4.345646 0.000000 6.268095 5.463698 6.290911 7.681795 7.574358 6.305706 3.945505 3.443279 3.443275 2.181376 2.182651 1.095754 5.917029 6.457705 6.006995 8.234836 8.377409 8.468491 7.662407 4.346916 4.344288 2.514145 2.513416 0.000000 C11H12O 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 0 148.1171 AuxInfo=1/0/N:12,10,11,4,8,9,3,5,7,2,6,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,11.3,12.1/rA:24O1CCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s7;s7;s8;s9;s10s11;s2;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0446877 0.5610913 0.5321381 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= 4656 NPrTT= 23724 LenC2= 4434 LenP2D= 15628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -500.688715980649 -500.697054510397 -0.008338529748 -500.844616209630 -0.147561699233 -500.867008579143 -0.022392369514 -500.918510935388 -0.051502356245 -500.919628469821 -0.001117534433 -500.919736649388 -0.000108179567 -500.919770321202 -0.000033671814 -500.919790814042 -0.000020492840 -500.919790911902 -0.000000097860 -500.919791007452 -0.000000095551 -500.919791057052 -0.000000049599 -500.919791067479 -0.000000010427 -500.919791067726 -0.000000000248 -500.919791067762 -0.000000000036 -500.919791067773 -0.000000000011 -500.919791068 16 4.983107873910e+02 -2.467686731048e+03 8.171538408110e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 2.25D+02 7.37D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 5.36D+01 1.84D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 2.03D-01 5.79D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 4.35D-05 6.31D-04. 41 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 1.44D-08 1.92D-05. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 1.32D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 5.86D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.375 -2.272 90.017 3.112 12.842 97.039 244.937 -6.793 164.752 6.972 37.257 190.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT897.100S 2018-04-12T15:49:05.000+02:00 -18.75780 -9.98919 -9.91871 -9.91655 -9.90890 -9.90811 -9.90677 -9.90507 -9.90501 -9.90420 -9.90388 -9.90382 -0.95449 -0.78389 -0.76246 -0.69703 -0.67288 -0.64446 -0.62114 -0.54978 -0.54143 -0.52717 -0.48228 -0.45782 -0.43564 -0.41315 -0.40813 -0.39807 -0.37924 -0.37486 -0.37080 -0.35582 -0.34472 -0.33445 -0.31857 -0.31319 -0.30546 -0.29724 -0.29527 -0.29153 -0.22454 -0.22093 -0.19568 -0.06780 -0.03780 -0.03438 0.07319 0.08949 0.09217 0.09736 0.10739 0.10871 0.13264 0.13637 0.13964 0.14743 0.14917 0.16256 0.16581 0.17494 0.18983 0.19965 0.20779 0.21329 0.22514 0.23052 0.24778 0.25429 0.25978 0.26924 0.27791 0.28947 0.29743 0.30820 0.32662 0.32873 0.34074 0.34734 0.35666 0.36481 0.37439 0.38831 0.39376 0.39642 0.40857 0.41409 0.42560 0.42936 0.43362 0.44061 0.45980 0.47750 0.49014 0.49984 0.50490 0.53613 0.53980 0.58324 0.59482 0.61720 0.61961 0.63740 0.66159 0.70098 0.72359 0.76802 0.82266 0.85581 0.86938 0.89337 0.90562 0.91564 0.92791 0.93632 0.96601 0.97102 1.00944 1.03922 1.05544 1.08019 1.10009 1.12273 1.15346 1.16462 1.19501 1.24360 1.28143 1.32837 1.35923 1.42265 1.49633 1.70239 22.31454 22.46447 22.52905 22.55766 22.55806 22.61929 22.64547 22.65713 22.68085 22.70117 22.77915 41.55368 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 O C C C C C C C C C C C H H H H H H H H H H H H -0.172018 -0.351119 -0.469311 -0.421840 -0.502073 0.109715 0.561072 -0.456506 -0.374152 -0.220442 -0.238664 -0.245735 0.252759 0.238839 0.225382 0.215000 0.227518 0.254071 0.242640 0.227172 0.221332 0.224917 0.223427 0.228014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.172018 -0.098360 -0.005090 0.020678 -0.005362 0.109715 0.561072 -0.229334 -0.152819 0.004475 -0.015237 -0.017721 0.00000 4.15575931e-01 -1.09950192e+00 5.09209468e-01 1.50374623e+02 -2.27205407e+00 9.00168727e+01 3.11196503e+00 1.28420706e+01 9.70390834e+01 -16.0085 -3.2168 -0.0007 -0.0004 -0.0001 6.4460 19.0486 61.2756 90.3891 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 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 17.9933 61.2364 90.3876 144.7916 229.9585 253.7872 302.9107 403.3367 414.0942 461.6154 532.0704 551.8661 588.9860 616.7688 634.3249 702.5748 707.1335 765.0133 825.9614 848.0450 849.9932 896.2204 908.8401 925.2445 954.2359 972.3059 990.7596 993.1189 1013.8598 1027.7685 1055.3276 1074.8270 1109.1026 1135.0374 1160.7533 1172.2070 1189.6886 1197.5961 1208.4412 1260.7432 1270.2936 1270.8191 1303.9844 1311.1091 1336.7082 1382.9239 1428.3021 1441.1523 1474.1757 1481.1328 1485.5048 1592.8421 1614.5289 1659.5782 2952.2939 2987.7839 3001.4985 3002.8682 3067.8756 3072.7256 3083.1779 3115.1658 3115.9053 3132.2731 3144.4939 3162.9784 4.2713 3.0636 4.6350 3.0779 2.0709 4.1961 4.7859 2.7956 2.9206 4.6663 3.1756 2.9836 2.5828 6.4081 4.3879 1.8804 2.4758 2.0077 1.9313 1.3913 2.4159 1.7214 1.8278 1.8299 1.5255 1.3986 3.6741 1.5303 1.8631 2.1750 2.2534 1.6921 3.0534 1.8751 1.4014 1.0556 1.1141 1.4628 1.5830 1.3011 1.5098 1.6638 1.3751 1.5114 1.3556 7.6782 1.0806 2.1806 1.0909 1.1830 2.0037 6.0601 6.2313 12.3744 1.0809 1.0657 1.0660 1.0619 1.0955 1.0991 1.1037 1.0873 1.0871 1.0906 1.0957 1.1015 0.0008 0.0068 0.0223 0.0380 0.0645 0.1592 0.2587 0.2680 0.2951 0.5859 0.5297 0.5354 0.5279 1.4362 1.0402 0.5469 0.7294 0.6923 0.7763 0.5896 1.0284 0.8146 0.8895 0.9230 0.8184 0.7790 2.1249 0.8892 1.1283 1.3536 1.4786 1.1517 2.2130 1.4233 1.1125 0.8546 0.9291 1.2361 1.3620 1.2184 1.4354 1.5831 1.3776 1.5308 1.4271 8.6518 1.2989 2.6684 1.3968 1.5290 2.6051 9.0589 9.5702 20.0802 5.5506 5.6051 5.6583 5.6417 6.0747 6.1142 6.1814 6.2167 6.2186 6.3041 6.3833 6.4926 0.9833 2.9041 2.1850 1.6104 0.5087 0.8860 0.0917 0.0042 0.6069 4.6192 13.1602 10.7188 7.5139 0.2897 3.0943 46.3101 10.5587 38.2105 16.8717 0.6615 2.4798 4.2473 4.5229 3.9816 4.6344 0.2896 0.4029 0.2780 14.4423 7.2825 3.3329 10.3144 31.5962 45.3526 14.5611 0.1161 0.1218 0.7883 0.7534 10.2123 3.4937 9.4846 0.6637 3.7113 3.8712 0.6924 21.0555 7.5083 8.1268 12.7719 17.1242 1.5900 10.6530 155.4543 11.8211 10.7275 21.1635 42.6729 18.0481 23.6139 38.4927 9.5679 8.9223 10.9187 43.4929 22.8587 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.10 0.20 0.00 0.06 -0.04 -0.03 -0.04 -0.10 -0.02 -0.08 -0.08 0.03 -0.06 0.01 0.02 0.04 0.07 0.00 0.05 -0.04 -0.01 -0.16 0.08 -0.01 0.20 -0.13 -0.01 -0.21 0.11 -0.01 0.15 -0.11 -0.01 -0.05 0.01 0.00 0.13 -0.07 -0.07 -0.02 -0.17 -0.03 -0.08 -0.08 -0.05 -0.03 -0.12 -0.03 -0.15 -0.11 0.03 -0.06 0.02 0.08 -0.12 0.05 -0.01 -0.28 0.16 0.00 0.36 -0.23 -0.01 -0.36 0.20 -0.01 0.27 -0.19 -0.01 -0.09 0.03 -0.09 0.03 0.16 0.00 -0.01 0.09 0.04 0.07 0.13 0.04 -0.04 -0.07 0.11 -0.06 -0.24 -0.01 -0.01 0.01 -0.01 -0.02 0.06 0.03 0.00 0.00 -0.05 -0.02 0.04 0.02 0.02 -0.07 -0.06 0.00 -0.03 -0.03 0.02 -0.09 0.02 -0.08 0.12 -0.04 0.06 0.27 0.15 0.20 0.14 -0.09 -0.17 -0.05 0.11 0.03 -0.10 0.01 -0.20 -0.47 0.37 0.06 -0.32 0.07 0.00 0.02 -0.08 -0.03 0.07 0.05 0.04 -0.11 -0.10 0.00 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