Gaussian 09 GINC-KIMIK2121 CBGUSER 000161993 EM64L-G09RevD.01 4-Sep-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 148.1171 0 1 AuxInfo=1/0/N:12,11,7,8,9,6,10,3,4,2,5,1/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s3;s4s8;s1s5;s7;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13006.inp" -scrdir="/scratch/" chk=000161993.chk nprocshared=8 mem=21GB #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 000161993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 10 3 5 7 13 6 8 14 5 6 9 15 10 16 17 18 11 19 20 9 21 22 23 12 24 25 26 27 28 1.2266 1.5538 1.5632 1.523 1.0995 1.5326 1.512 1.0907 1.5493 1.5355 1.5116 1.091 1.498 1.0969 1.0979 1.0956 1.5264 1.0965 1.0975 1.3416 1.0782 1.0782 1.1035 1.5202 1.0961 1.0951 1.0948 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 7 2 2 2 6 6 8 5 5 5 6 6 9 2 2 2 4 4 10 3 3 3 4 4 17 2 2 2 11 11 19 3 3 9 4 4 8 1 1 5 7 7 7 12 12 24 11 11 11 26 26 27 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 13 7 13 13 6 8 14 8 14 14 6 9 15 9 15 15 4 10 16 10 16 16 4 17 18 17 18 18 11 19 20 19 20 20 9 21 21 8 22 22 5 23 23 12 24 25 24 25 25 26 27 28 27 28 28 102.3129 114.5592 108.5431 113.2201 109.6737 108.3248 100.1376 110.2485 116.4894 98.4088 113.9679 115.1718 102.4031 106.87 117.6163 98.3243 114.761 114.5197 102.6012 111.2268 112.6041 111.5158 111.6632 107.2932 93.6606 113.4975 113.3941 113.4191 113.6649 108.7206 111.4013 111.023 108.9825 109.7528 109.2682 106.2642 107.2958 126.1489 126.4799 107.1827 126.2408 126.4775 123.449 120.8038 115.7398 111.3959 109.9553 110.7336 109.2572 108.1036 107.2829 110.9967 111.0295 110.2676 108.3174 108.05 108.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 5 5 5 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 6 6 6 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 6 6 15 15 2 2 4 4 16 16 2 2 2 19 19 19 20 20 20 3 3 21 21 7 7 7 24 24 24 25 25 25 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 6 8 14 6 8 14 6 8 14 4 10 16 4 10 16 4 10 16 11 19 20 11 19 20 11 19 20 4 17 18 4 17 18 4 17 18 9 21 9 21 9 21 2 10 16 2 10 16 2 10 16 3 17 18 3 17 18 3 17 18 8 22 8 22 8 22 1 23 1 23 1 23 12 24 25 12 24 25 12 24 25 4 22 4 22 26 27 28 26 27 28 26 27 28 40.9407 -62.0209 164.32 163.8582 60.8965 -72.7625 -74.9511 -177.9128 48.4282 -5.7089 -125.049 114.4771 -129.527 111.1329 -9.341 109.3611 -9.9791 -130.4529 61.5674 -61.0823 -177.7936 178.3866 55.7369 -60.9744 -59.7433 177.607 60.8957 -59.0222 -176.5443 58.7469 53.4252 -64.097 171.1943 175.8536 58.3314 -66.3773 69.1645 -107.8328 -34.9686 148.034 -156.5157 26.487 -31.4439 87.6942 -152.2793 71.3588 -169.5032 -49.4766 -158.2447 -39.1067 80.9199 55.8164 173.4038 -61.7277 -53.6029 63.9845 -171.147 -175.5663 -57.9789 66.8896 -70.3739 106.1865 35.3623 -148.0773 157.5025 -25.9371 116.783 -64.1991 2.9109 -178.0713 -119.6588 59.3591 -178.8739 59.8534 -58.5317 -55.4977 -176.7703 64.8445 60.6549 -60.6178 -179.0029 -0.2928 -176.8426 176.6918 0.1419 -60.0486 60.4958 -179.7522 61.6302 -177.8254 -58.0734 178.0727 -61.3829 58.3691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5247 LenP2D= 18402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.30D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00362 0.00458 0.00494 0.00536 0.01201 0.01728 0.01757 0.02290 0.02553 0.03340 0.03471 0.03596 0.03780 0.04031 0.04175 0.04350 0.04623 0.04745 0.04871 0.04902 0.04922 0.05426 0.05494 0.05552 0.05628 0.05665 0.05995 0.06801 0.08103 0.08365 0.08530 0.09146 0.09446 0.11489 0.11902 0.12221 0.12388 0.14346 0.15684 0.15827 0.15965 0.16002 0.16020 0.16153 0.17016 0.21634 0.21997 0.22234 0.23086 0.23455 0.25015 0.25968 0.27281 0.28157 0.29755 0.30225 0.30883 0.31854 0.32942 0.33342 0.33633 0.33875 0.33980 0.34030 0.34097 0.34156 0.34228 0.34251 0.34287 0.34383 0.34632 0.34708 0.35195 0.36240 0.36362 0.52080 0.89855 RFO step: Lambda=-1.05786324D-07. 1 2 0.00055412 0.00000028 0.00000021 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D89 D90 D91 D92 D93 D94 2.37359 3.00401 3.01322 2.91355 2.09928 2.94885 2.89836 2.07983 2.97821 2.94946 2.89823 2.07704 2.86396 2.09661 2.08363 2.08675 2.92228 2.09584 2.09893 2.58221 2.06632 2.06657 2.12261 2.91790 2.09646 2.09394 2.09080 2.09075 2.08885 1.76911 2.03046 1.86535 1.98453 1.91286 1.89455 1.74640 1.87982 1.97677 1.75402 2.04326 2.02998 1.75661 1.83970 1.98677 1.75258 2.04234 2.04714 1.80683 1.93213 1.89637 2.00263 1.94915 1.87478 1.63611 1.96715 1.99020 1.96325 1.97498 1.91918 1.98672 1.90359 1.90334 1.91241 1.89890 1.85423 1.87118 2.18567 2.22296 1.87383 2.17913 2.22632 2.19291 2.09758 1.99264 1.96451 1.90804 1.91042 1.91276 1.90914 1.85580 1.93792 1.93650 1.94578 1.87813 1.88130 1.88145 0.68749 -1.13692 2.87622 2.84910 1.02470 -1.24535 -1.31511 -3.13951 0.87362 -0.05393 -2.20839 2.02001 -2.24647 1.88226 -0.17252 1.91303 -0.24144 -2.29621 1.09685 -1.04457 -3.06253 -3.14041 1.00135 -1.01661 -1.00658 3.13518 1.11722 -1.04721 -3.07679 1.00234 0.87798 -1.15160 2.92753 3.09343 1.06385 -1.14021 1.23571 -1.82303 -0.58330 2.64115 -2.80755 0.41690 -0.59722 1.51016 -2.63435 1.21864 -2.95717 -0.81849 -2.79703 -0.68966 1.44902 1.00823 3.04108 -1.05393 -0.87714 1.15571 -2.93930 -3.11293 -1.08008 1.10809 -1.23567 1.81717 0.58316 -2.64719 2.81580 -0.41455 1.95444 -1.17501 -0.08248 3.07126 -2.26081 0.89293 3.09186 0.96192 -1.06433 -1.05475 3.09851 1.07225 0.96560 -1.16433 3.09260 -0.00011 -3.04982 3.05632 0.00661 -1.05214 1.03572 3.13300 1.07512 -3.12021 -1.02293 3.10332 -1.09200 1.00528 -0.00003 -0.00011 0.00004 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00026 -0.00005 0.00015 0.00007 0.00021 0.00016 0.00003 -0.00005 0.00013 0.00012 0.00003 0.00025 0.00005 0.00004 0.00005 0.00004 0.00005 0.00004 0.00001 0.00006 0.00006 0.00012 0.00005 0.00005 0.00003 0.00004 0.00006 0.00006 0.00001 0.00011 0.00015 -0.00014 -0.00001 -0.00010 -0.00004 -0.00003 0.00005 0.00001 0.00002 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0.00095 0.00073 0.00083 0.00079 0.00075 0.00085 0.00081 0.00082 0.00092 0.00088 -0.00045 -0.00001 -0.00030 0.00014 0.00029 0.00028 0.00031 0.00022 0.00021 0.00024 0.00023 0.00022 0.00025 -0.00006 -0.00034 0.00023 -0.00004 -0.00002 -0.00007 0.00006 -0.00001 -0.00013 -0.00004 -0.00009 -0.00002 -0.00007 -0.00002 -0.00009 -0.00005 -0.00013 -0.00003 -0.00004 -0.00008 -0.00005 -0.00003 -0.00009 -0.00007 -0.00002 -0.00001 -0.00001 -0.00005 -0.00007 -0.00002 0.00007 0.00019 -0.00021 0.00009 -0.00009 -0.00006 0.00007 0.00011 0.00005 -0.00016 -0.00002 0.00009 -0.00007 -0.00006 0.00010 0.00001 -0.00004 -0.00010 -0.00007 0.00002 0.00004 0.00015 -0.00004 -0.00005 -0.00014 -0.00006 0.00002 -0.00002 0.00020 -0.00004 0.00000 -0.00019 0.00000 0.00016 0.00007 0.00005 -0.00003 -0.00001 -0.00008 -0.00002 0.00010 0.00004 -0.00003 -0.00002 -0.00006 0.00006 -0.00001 0.00001 0.00004 -0.00004 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00002 0.00041 0.00035 0.00023 0.00017 0.00012 -0.00001 0.00024 0.00019 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-0.00035 0.00008 -0.00019 -0.00010 0.00004 0.00016 0.00006 -0.00014 -0.00004 0.00003 -0.00004 -0.00008 0.00004 0.00020 -0.00013 -0.00001 -0.00010 0.00008 0.00001 0.00031 -0.00028 -0.00007 -0.00017 -0.00013 0.00013 -0.00008 0.00026 0.00003 -0.00004 -0.00028 0.00004 0.00015 0.00012 0.00011 0.00000 -0.00008 -0.00010 0.00001 0.00004 -0.00002 0.00013 -0.00011 -0.00009 0.00005 0.00003 -0.00005 0.00008 -0.00003 -0.00007 0.00003 -0.00004 -0.00001 0.00003 0.00007 0.00059 0.00055 0.00044 0.00024 0.00020 0.00009 0.00038 0.00034 0.00023 -0.00066 -0.00062 -0.00027 -0.00068 -0.00064 -0.00029 -0.00026 -0.00021 0.00014 -0.00035 -0.00039 -0.00035 -0.00051 -0.00055 -0.00051 -0.00078 -0.00082 -0.00078 -0.00029 -0.00036 -0.00046 -0.00026 -0.00032 -0.00043 -0.00035 -0.00041 -0.00052 0.00047 0.00018 0.00054 0.00025 0.00070 0.00041 0.00050 0.00038 0.00026 0.00054 0.00042 0.00030 0.00027 0.00015 0.00004 -0.00019 -0.00038 0.00002 -0.00017 -0.00035 0.00004 -0.00016 -0.00034 0.00005 0.00050 0.00004 0.00054 0.00008 0.00075 0.00029 0.00011 0.00034 0.00018 0.00041 -0.00002 0.00021 0.00105 0.00113 0.00112 0.00104 0.00113 0.00111 0.00129 0.00137 0.00135 -0.00064 -0.00017 -0.00034 0.00013 0.00102 0.00098 0.00105 0.00099 0.00094 0.00102 0.00097 0.00093 0.00101 2.37357 3.00340 3.01340 2.91366 2.09933 2.94898 2.89857 2.07985 2.97802 2.94954 2.89826 2.07705 2.86414 2.09663 2.08358 2.08675 2.92219 2.09585 2.09892 2.58214 2.06633 2.06660 2.12264 2.91788 2.09649 2.09396 2.09082 2.09075 2.08884 1.76910 2.03064 1.86569 1.98418 1.91295 1.89436 1.74630 1.87986 1.97693 1.75408 2.04312 2.02994 1.75665 1.83966 1.98669 1.75262 2.04254 2.04701 1.80683 1.93203 1.89645 2.00264 1.94946 1.87450 1.63604 1.96698 1.99007 1.96338 1.97490 1.91944 1.98674 1.90355 1.90306 1.91245 1.89905 1.85434 1.87129 2.18566 2.22289 1.87373 2.17915 2.22637 2.19289 2.09771 1.99252 1.96442 1.90809 1.91045 1.91272 1.90922 1.85577 1.93784 1.93653 1.94574 1.87813 1.88133 1.88152 0.68808 -1.13637 2.87665 2.84935 1.02490 -1.24526 -1.31473 -3.13917 0.87385 -0.05460 -2.20901 2.01974 -2.24715 1.88162 -0.17281 1.91277 -0.24165 -2.29608 1.09650 -1.04497 -3.06289 -3.14092 1.00080 -1.01712 -1.00736 3.13437 1.11645 -1.04750 -3.07715 1.00188 0.87772 -1.15193 2.92710 3.09308 1.06343 -1.14073 1.23618 -1.82285 -0.58276 2.64140 -2.80685 0.41731 -0.59672 1.51053 -2.63409 1.21918 -2.95675 -0.81819 -2.79675 -0.68950 1.44906 1.00804 3.04070 -1.05391 -0.87731 1.15535 -2.93926 -3.11309 -1.08043 1.10815 -1.23517 1.81721 0.58370 -2.64711 2.81655 -0.41426 1.95455 -1.17467 -0.08230 3.07167 -2.26083 0.89315 3.09291 0.96306 -1.06321 -1.05370 3.09963 1.07336 0.96688 -1.16297 3.09395 -0.00075 -3.04999 3.05598 0.00675 -1.05112 1.03670 3.13405 1.07610 -3.11926 -1.02191 3.10430 -1.09107 1.00629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000015 0.002494 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.361038e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 10 3 5 7 13 6 8 14 5 6 9 15 10 16 17 18 11 19 20 9 21 22 23 12 24 25 26 27 28 1.256 1.5897 1.5945 1.5418 1.1109 1.5605 1.5337 1.1006 1.576 1.5608 1.5337 1.0991 1.5155 1.1095 1.1026 1.1043 1.5464 1.1091 1.1107 1.3664 1.0935 1.0936 1.1232 1.5441 1.1094 1.1081 1.1064 1.1064 1.1054 -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 = -0.0001|-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 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 3 3 3 5 5 7 2 2 2 6 6 8 5 5 5 6 6 9 2 2 2 4 4 10 3 3 3 4 4 17 2 2 2 11 11 19 3 3 9 4 4 8 1 1 5 7 7 7 12 12 24 11 11 11 26 26 27 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 13 7 13 13 6 8 14 8 14 14 6 9 15 9 15 15 4 10 16 10 16 16 4 17 18 17 18 18 11 19 20 19 20 20 9 21 21 8 22 22 5 23 23 12 24 25 24 25 25 26 27 28 27 28 28 101.3625 116.3367 106.8767 113.7054 109.5989 108.5499 100.0613 107.7059 113.2606 100.4981 117.0703 116.3092 100.6465 105.4072 113.8335 100.4156 117.0173 117.2925 103.524 110.7027 108.6539 114.7423 111.678 107.417 93.7421 112.7094 114.0301 112.486 113.1582 109.9608 113.8305 109.0677 109.0533 109.573 108.799 106.2393 107.2108 125.2296 127.3664 107.3627 124.8552 127.559 125.6442 120.1825 114.1697 112.5583 109.3225 109.4589 109.5933 109.3856 106.3292 111.0345 110.9534 111.4852 107.6092 107.7903 107.7991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 5 5 5 7 7 7 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 5 5 5 13 13 13 2 2 2 8 8 8 14 14 14 2 2 6 6 14 14 6 6 6 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 6 6 15 15 2 2 4 4 16 16 2 2 2 19 19 19 20 20 20 3 3 21 21 7 7 7 24 24 24 25 25 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 6 8 14 6 8 14 6 8 14 4 10 16 4 10 16 4 10 16 11 19 20 11 19 20 11 19 20 4 17 18 4 17 18 4 17 18 9 21 9 21 9 21 2 10 16 2 10 16 2 10 16 3 17 18 3 17 18 3 17 18 8 22 8 22 8 22 1 23 1 23 1 23 12 24 25 12 24 25 12 24 25 4 22 4 22 26 27 28 26 27 28 26 27 39.3901 -65.1404 164.7951 163.2416 58.7111 -71.3534 -75.3501 -179.8806 50.0549 -3.0901 -126.5317 115.7382 -128.713 107.8453 -9.8848 109.6084 -13.8332 -131.5634 62.8449 -59.8497 -175.4703 -179.9324 57.373 -58.2476 -57.6726 179.6328 64.0122 -60.0006 -176.287 57.4298 50.3044 -65.982 167.7349 177.2404 60.954 -65.3291 70.8011 -104.4517 -33.4204 151.3269 -160.8607 23.8866 -34.2179 86.5256 -150.9371 69.8231 -169.4335 -46.8961 -160.2578 -39.5144 83.023 57.7673 174.2412 -60.3857 -50.2567 66.2172 -168.4096 -178.358 -61.8841 63.489 -70.7988 104.1159 33.4128 -151.6725 161.3335 -23.7518 111.9811 -67.3229 -4.7258 175.9702 -129.5347 51.1613 177.1504 55.1142 -60.9815 -60.4325 177.5313 61.4356 55.3248 -66.7115 177.1928 -0.0063 -174.7416 175.1143 0.3789 -60.2832 59.3424 179.5077 61.5997 -178.7747 -58.6095 177.8072 -62.5672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,7,8,9,6,10,3,4,2,5,1/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s3;s4s8;s1s5;s7;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.467353 0.000000 4.153391 1.553784 0.000000 2.774618 2.429101 2.237645 0.000000 2.402915 1.563205 2.427710 1.549262 0.000000 3.292910 2.366733 1.532608 1.535471 2.404118 0.000000 4.684317 1.522955 2.588570 3.632714 2.576867 3.774148 0.000000 4.869787 2.515246 1.511978 2.298433 2.849928 2.304929 3.060057 0.000000 4.242675 2.903970 2.300433 1.511571 2.458508 2.305333 3.644890 1.341566 0.000000 1.226583 2.526502 3.553507 2.519226 1.497985 3.149649 3.555328 4.264170 3.799581 0.000000 5.866456 2.519099 3.087727 4.778712 3.928726 4.494692 1.526415 3.715682 4.669826 4.810926 0.000000 7.121116 3.870379 4.479082 6.030749 5.093140 5.923218 2.516779 4.797674 5.729822 5.981524 1.520242 0.000000 3.342092 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3.344826 4.522227 5.357528 1.108066 2.178948 3.171727 2.500243 5.974916 4.547773 5.039032 4.829031 2.523934 3.091950 3.183962 5.328974 5.463213 1.774774 0.000000 7.128060 4.264678 5.273519 6.538987 5.337470 6.593886 2.840272 5.623779 6.371005 5.944040 2.198794 1.106403 4.418837 5.269305 7.495471 5.097248 7.484053 6.795730 3.198032 2.582967 5.560386 6.967811 5.458076 2.546198 3.106067 0.000000 7.540403 4.287575 4.864452 6.230335 5.352022 6.330613 2.831634 4.785347 5.655800 6.353489 2.197746 1.106375 4.796790 4.856185 7.242913 5.029297 7.054916 6.805831 2.630069 3.113739 4.418295 6.117146 6.137212 3.108598 2.547479 1.785728 0.000000 8.042358 4.782923 5.317111 7.056793 6.142520 6.800712 3.535207 5.658955 6.703221 6.939248 2.203701 1.105372 4.921609 4.980764 8.112384 6.083566 7.516113 7.077076 3.830529 3.793089 5.359513 7.359240 6.659488 2.533239 2.522999 1.786982 1.787059 0.000000 1.4049283 0.6458820 0.5128362 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5460 NPrTT= 27328 LenC2= 5232 LenP2D= 18281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.958051021508 -503.059715593624 -0.101664572117 -503.180372665384 -0.120657071760 -502.607707586862 0.572665078521 -503.180194597800 -0.572487010937 -503.246291862969 -0.066097265169 -503.246521601362 -0.000229738393 -503.246585435537 -0.000063834175 -503.246587609286 -0.000002173749 -503.246726804989 -0.000139195704 -503.246726893471 -0.000000088481 -503.246726993335 -0.000000099864 -503.246727139090 -0.000000145755 -503.246727148466 -0.000000009376 -503.246727149732 -0.000000001265 -503.246727149799 -0.000000000067 -503.246727149808 -0.000000000010 -503.246727150 17 5.014618217567e+02 -2.622331672904e+03 8.917518353361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14530442e+00 -1.73203399e-01 -2.80932773e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 0.041115491 0.005298420 0.017001383 -0.008750933 0.001925545 -0.010750740 -0.000407972 -0.011021169 0.015509461 0.018331468 -0.014169484 -0.005412250 0.008499100 -0.001627776 0.003501600 0.009778324 0.006680003 0.015544353 -0.000407439 0.002029021 0.006425026 -0.020067245 -0.005780484 0.001364151 0.008316728 -0.001435796 -0.014946948 -0.023231786 -0.001294487 -0.012423197 -0.003818761 0.000666174 -0.004643920 -0.006391153 0.001165740 0.001964674 0.000203726 0.003087370 0.006153403 -0.007690630 0.002556117 0.003679947 0.004515940 0.007017310 -0.003395534 -0.006180150 -0.000108957 -0.006066640 0.000924848 -0.002523890 -0.000728300 0.002636249 0.005424756 0.003987231 0.001649314 -0.005651622 -0.004994073 -0.001516522 0.007617900 -0.003471188 -0.008926311 -0.006102463 -0.001226627 0.004157840 -0.003492946 -0.009400091 -0.007117935 0.010361560 -0.001204052 0.001715764 0.004044269 0.007071483 0.002965613 -0.006396712 0.003664246 -0.001549590 0.006351482 -0.003622826 -0.001143442 -0.004086342 -0.005990107 -0.007610537 -0.000533537 0.002409534 0.041115491 0.008683685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.258221488236 -503.258259077873 -0.000037589637 -503.258259262980 -0.000000185107 -503.258259360041 -0.000000097061 -503.258259541949 -0.000000181908 -503.258259551629 -0.000000009681 -503.258259551784 -0.000000000155 -503.258259551811 -0.000000000026 -503.258259551807 0.000000000003 -503.258259552 9 5.005950651889e+02 -2.596515307392e+03 8.793618765175e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.764977 -9.986098 -9.917240 -9.914842 -9.909605 -9.908080 -9.900250 -9.899537 -9.895794 -9.895461 -9.891845 -9.885442 -0.955544 -0.809028 -0.722598 -0.691190 -0.659307 -0.638510 -0.604889 -0.556700 -0.529513 -0.511113 -0.486895 -0.465969 -0.459496 -0.428480 -0.422114 -0.401839 -0.381216 -0.372212 -0.359946 -0.356847 -0.342436 -0.337921 -0.325268 -0.313014 -0.304315 -0.302363 -0.295554 -0.292151 -0.280081 -0.275457 -0.272795 -0.214031 -0.200283 -0.074072 -0.028743 0.073340 0.079966 0.091366 0.100641 0.105626 0.113339 0.121587 0.126220 0.129216 0.135844 0.139252 0.147894 0.154921 0.159814 0.169032 0.175120 0.177437 0.185558 0.193124 0.203821 0.209540 0.211239 0.221637 0.226957 0.232875 0.243433 0.258666 0.268640 0.278944 0.291256 0.301639 0.305150 0.309532 0.323491 0.331491 0.333026 0.334961 0.349920 0.357501 0.373063 0.389639 0.400135 0.407761 0.415152 0.432196 0.445465 0.450053 0.456083 0.473514 0.483080 0.497528 0.514677 0.525058 0.544170 0.555486 0.561297 0.598293 0.624913 0.633654 0.658316 0.673464 0.693029 0.726999 0.770723 0.804614 0.857069 0.870891 0.872631 0.919375 0.938624 0.953105 0.999042 1.017881 1.030082 1.042281 1.049661 1.075756 1.085091 1.093578 1.114269 1.130166 1.158562 1.195814 1.205944 1.225908 1.228746 1.262768 1.303663 1.331290 1.367043 1.464489 1.512307 1.657482 22.401724 22.490020 22.517388 22.579620 22.599190 22.625469 22.649227 22.668121 22.676865 22.688386 22.707528 41.511540 29.117401 15.955954 15.958964 15.956273 15.958355 15.958267 15.955119 15.956871 15.958846 15.957233 15.956541 15.957643 2.676741 1.304711 1.363163 1.489136 1.460509 1.468780 1.502889 1.518444 1.293463 1.263476 1.420623 0.996938 1.273742 1.164113 0.955480 1.129344 1.550895 1.149767 1.700624 1.107975 1.495151 1.258424 1.140651 1.257155 1.438581 1.256595 1.316984 1.171229 1.294275 1.453834 1.310851 1.443111 2.022411 2.038002 1.367365 1.056429 1.172375 1.155838 1.109376 1.162781 1.114699 1.152209 1.154893 1.214979 1.161359 1.226255 1.255065 1.204534 1.290015 1.262338 1.240916 1.193646 1.113029 1.299455 1.290001 1.330964 1.441721 1.253425 1.353774 1.433507 1.425471 1.493985 1.319616 1.259401 1.242313 2.074709 1.350290 1.334372 1.535562 1.387133 1.762149 1.396074 1.571813 1.467510 1.688611 1.763529 1.787350 2.114285 2.196965 2.126403 2.303707 2.423557 2.160919 2.518698 2.125914 2.185071 2.655146 2.075680 1.903586 2.242401 1.844102 1.778410 1.870504 1.906776 3.234870 1.708019 1.989847 2.289316 2.497100 2.516087 2.745598 3.036653 2.818512 2.883422 2.976012 3.035684 3.019761 2.960137 2.920576 2.951124 2.815636 3.108806 2.769982 2.816985 2.628033 2.677394 2.757253 2.661300 2.692766 2.647939 2.684276 2.689785 2.740839 2.829785 2.930013 2.923222 3.013983 4.985573 57.408222 57.398562 57.414293 57.410577 57.418774 57.410327 57.392888 57.381347 57.374697 57.382728 57.382836 105.846416 5.005950651889D+02 PT1123.400S Mon Sep 4 13:50:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.167016 -0.112600 -0.248465 -0.254850 -0.215193 -0.584479 -0.428950 -0.247550 -0.246216 -0.147824 -0.383891 -0.704755 0.241760 0.271685 0.281794 0.263015 0.259420 0.245665 0.222101 0.202231 0.250983 0.251631 0.182185 0.202901 0.223057 0.210766 0.213298 0.219298 0.00000 -9.90808 -9.90025 -9.89954 -9.89579 -9.89546 -9.89185 -9.88544 -0.95554 -0.80903 -0.72260 -0.69119 -0.65931 -0.63851 -0.60489 -0.55670 -0.52951 -0.51111 -0.48689 -0.46597 -0.45950 -0.42848 -0.42211 -0.40184 -0.38122 -0.37221 -0.35995 -0.35685 -0.34244 -0.33792 -0.32527 -0.31301 -0.30432 -0.30236 -0.29555 -0.29215 -0.28008 -0.27546 -0.27279 -0.21403 -0.20028 -0.07407 -0.02874 0.07334 0.07997 0.09137 0.10064 0.10563 0.11334 0.12159 0.12622 0.12922 0.13584 0.13925 0.14789 0.15492 0.15981 0.16903 0.17512 0.17744 0.18556 0.19312 0.20382 0.20954 0.21124 0.22164 0.22696 0.23287 0.24343 0.25867 0.26864 0.27894 0.29126 0.30164 0.30515 0.30953 0.32349 0.33149 0.33303 0.33496 0.34992 0.35750 0.37306 0.38964 0.40014 0.40776 0.41515 0.43220 0.44546 0.45005 0.45608 0.47351 0.48308 0.49753 0.51468 0.52506 0.54417 0.55549 0.56130 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13257 0.85913 0.98128 0.85748 1.04518 1.35527 0.95706 0.22985 0.44881 0.32095 1.17443 0.81402 0.72526 0.60124 0.84582 0.86033 0.87040 0.01311 0.11683 0.09114 1.17438 0.81409 0.72601 0.61150 0.87520 0.84162 0.88656 0.11043 0.02229 0.17484 1.17437 0.81410 0.72718 0.62435 0.91865 0.83884 0.85080 0.22964 0.04069 0.03396 1.17436 0.81398 0.72613 0.61657 0.86768 0.85497 0.89539 0.04712 0.02566 0.16553 1.17437 0.81409 0.72798 0.65962 0.83770 0.93447 0.86642 0.08140 0.33879 0.11181 1.17431 0.81417 0.72359 0.64556 0.85758 0.91563 0.88356 0.04989 0.19013 0.16289 1.17447 0.81410 0.75389 0.52571 0.89639 0.82255 0.85416 0.13557 0.18107 0.07861 1.17448 0.81407 0.75461 0.52419 0.87244 0.80813 0.89031 0.06131 0.15003 0.18329 1.17470 0.81389 0.79830 0.49097 0.82522 0.95991 0.67104 0.08558 0.16116 0.15390 1.17430 0.81427 0.72389 0.61120 0.85259 0.91663 0.88336 0.04585 0.19927 0.14580 1.17426 0.81436 0.72450 0.68923 0.88167 0.91516 0.90329 0.16251 0.22707 0.20459 0.51628 0.25488 0.51892 0.22667 0.51571 0.21643 0.51098 0.24027 0.51425 0.23608 0.51522 0.24135 0.51262 0.27129 0.51346 0.29029 0.51414 0.24397 0.51371 0.24382 0.51086 0.31683 0.51403 0.28935 0.51566 0.27332 0.51078 0.27963 0.51076 0.27768 0.51111 0.27076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.187583 -0.112585 -0.236928 -0.252588 -0.187391 -0.546632 -0.417302 -0.236528 -0.232852 -0.134666 -0.367171 -0.696631 0.228841 0.254401 0.267862 0.248751 0.249670 0.243432 0.216085 0.196248 0.241888 0.242468 0.172310 0.196612 0.211015 0.209585 0.211556 0.218132 0.00000 -1.20376047e+00 -2.87627367e-01 -3.69023139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0597 -0.7311 -0.9380 3.2826 -82.6498 -75.3713 -71.0951 -5.7665 -3.5843 -1.1828 -6.2777 1.0008 5.2769 -5.7665 -3.5843 -1.1828 -4.8129 0.5211 -3.7379 -9.1139 -27.8040 -7.0812 12.2078 -2.7457 -8.5959 -4.3613 -2119.5272 -849.1999 -310.5485 -40.5816 -52.2599 15.4477 -3.1312 -19.8295 8.7884 -521.4629 -383.0981 -180.7948 -9.9419 -15.9919 8.1533 0 -503.2582596 6.041E-9 3.578E-5 -4.6673437,0.7440627,3.923281,-4.2872689,-2.6648213,-0.8793624 C01 [X(C11H16O1)] -1.2037605 -0.2876274 -0.3690231 @ -0.000024356 -0.000016582 0.000000818 0.000029213 -0.000140362 0.000141993 -0.000033007 0.000107125 -0.000022368 -0.000051405 0.000028695 0.000023376 0.000035122 -0.000097501 -0.000050208 0.000044386 0.000001121 0.000052037 -0.000063627 0.000025371 -0.000020176 0.000034151 0.000017803 -0.000077113 -0.000022905 -0.000049975 0.000032133 0.000052834 0.000026077 -0.000039241 0.000015022 0.000006735 -0.000024869 -0.000001172 -0.000008068 0.000003568 -0.000015278 0.000028636 -0.000004264 0.000006982 -0.000006895 0.000008684 -0.000006640 0.000001859 -0.000020079 0.000003073 0.000034189 -0.000007018 -0.000039014 -0.000001021 -0.000011580 -0.000015599 0.000012280 -0.000020551 0.000004342 0.000002158 -0.000000199 0.000032021 -0.000000097 0.000016129 -0.000003419 0.000008776 -0.000003224 0.000005755 -0.000001884 0.000003289 -0.000011524 -0.000015215 0.000011534 -0.000008325 0.000002581 0.000007225 0.000007900 0.000004056 0.000004360 0.000014324 0.000006754 -0.000007285 -0.000000141 0.000006453 0.000002694 0.000011286 0.000016931 0.000000335 148.1171 AuxInfo=1/0/N:12,11,7,8,9,6,10,3,4,2,5,1/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s3;s4s8;s1s5;s7;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000161993 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,7,8,9,6,10,3,4,2,5,1/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s3;s4s8;s1s5;s7;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14091.inp" -scrdir="/scratch/" chk=000161993-Freq.chk nprocshared=8 mem=21GB #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 000161993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 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 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 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 (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| 0.000195 0.000063 0.018813 0.005358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.229593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.3001122624 152 352 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,7,8,9,6,10,3,4,2,5,1/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s3;s4s8;s1s5;s7;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.508452 0.000000 4.223283 1.589652 0.000000 2.937665 2.490306 2.277942 0.000000 2.468436 1.594527 2.463388 1.576000 0.000000 3.356835 2.414284 1.560462 1.560789 2.414276 0.000000 4.726218 1.541786 2.660594 3.703796 2.626091 3.849567 0.000000 5.002857 2.522379 1.533746 2.338832 2.876858 2.378986 3.074942 0.000000 4.415542 2.925870 2.336617 1.533679 2.473918 2.377761 3.665147 1.366444 0.000000 1.256048 2.558905 3.611064 2.603844 1.515545 3.199197 3.576681 4.324058 3.864535 0.000000 5.929100 2.587486 3.230862 4.911004 4.018195 4.649742 1.546406 3.793727 4.753253 4.868023 0.000000 7.171128 3.958085 4.669934 6.189029 5.195778 6.112905 2.570522 4.942423 5.858259 6.018852 1.544084 0.000000 3.334393 1.110889 2.187788 3.158323 2.228212 2.727242 2.168164 3.468298 3.890238 2.547248 2.804850 4.223760 0.000000 5.020860 2.262779 1.100599 3.333873 3.461973 2.282437 3.061553 2.249451 3.315876 4.456920 3.084125 4.545499 2.505927 0.000000 2.744723 3.474903 3.332494 1.099123 2.256492 2.280942 4.688359 3.323985 2.259678 2.795756 5.962372 7.215717 4.011195 4.346254 0.000000 3.192572 2.214756 3.174282 2.237521 1.109477 3.369350 2.602889 3.152665 2.625575 2.129417 4.137114 5.045510 3.008612 4.177143 2.779693 0.000000 4.197431 3.433188 2.231429 2.228942 3.427304 1.102609 4.778435 2.681985 2.679604 4.214044 5.448041 6.900875 3.754185 2.685560 2.686206 4.296237 0.000000 2.819174 2.646071 2.248960 2.238541 2.665044 1.104258 4.179483 3.392078 3.386743 2.910816 4.916468 6.424580 2.505842 2.730863 2.706261 3.756102 1.807326 0.000000 5.207449 2.173562 2.904641 3.683187 2.838640 4.104549 1.109070 2.722586 3.238223 4.052664 2.184156 2.820701 3.084179 3.440445 4.647092 2.489244 4.918343 4.671480 0.000000 4.642397 2.174587 3.594984 4.225259 2.845999 4.558499 1.110704 4.041035 4.391063 3.417922 2.175322 2.768804 2.517928 4.052457 5.072638 2.626280 5.574281 4.724841 1.775577 0.000000 6.063754 3.282972 2.341553 3.409077 3.833892 3.399048 3.408226 1.093452 2.208264 5.311027 3.821736 4.744800 4.224042 2.682244 4.355857 3.932513 3.556573 4.395583 2.859333 4.434078 0.000000 5.081803 3.885098 3.407645 2.337767 3.228263 3.397740 4.408477 2.210182 1.093584 4.555020 5.546007 6.480092 4.893085 4.348161 2.691560 3.070312 3.555281 4.387050 3.770256 5.043906 2.696703 0.000000 2.063477 2.922933 4.281500 3.601204 2.225428 4.158410 3.533191 5.019274 4.687017 1.123237 4.768708 5.730575 2.764916 5.029300 3.863184 2.476866 5.220661 3.832806 4.114269 3.038462 5.906984 5.336825 0.000000 5.812872 2.798135 3.526401 5.254048 4.295606 4.781346 2.181161 4.448044 5.373854 4.853751 1.109400 2.182624 2.557365 3.222382 6.263597 4.607677 5.612398 4.805229 3.097641 2.547642 4.626848 6.270263 4.678265 0.000000 6.321363 2.845150 2.893630 4.880716 4.327763 4.424224 2.181934 3.344826 4.522227 5.357529 1.108067 2.178948 3.171728 2.500244 5.974916 4.547773 5.039032 4.829031 2.523934 3.091950 3.183961 5.328974 5.463213 1.774775 0.000000 7.128060 4.264678 5.273519 6.538988 5.337470 6.593886 2.840272 5.623780 6.371005 5.944040 2.198795 1.106403 4.418837 5.269305 7.495472 5.097248 7.484053 6.795731 3.198033 2.582967 5.560386 6.967811 5.458076 2.546198 3.106068 0.000000 7.540403 4.287576 4.864451 6.230335 5.352022 6.330613 2.831634 4.785346 5.655799 6.353489 2.197746 1.106375 4.796789 4.856185 7.242913 5.029297 7.054916 6.805831 2.630069 3.113739 4.418295 6.117145 6.137212 3.108598 2.547479 1.785729 0.000000 8.042358 4.782923 5.317111 7.056793 6.142519 6.800712 3.535206 5.658955 6.703220 6.939247 2.203701 1.105371 4.921609 4.980764 8.112384 6.083565 7.516112 7.077076 3.830528 3.793089 5.359512 7.359239 6.659488 2.533240 2.522999 1.786982 1.787058 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,11,7,8,9,6,10,3,4,2,5,1/CRV:4.3,5.3,7.3,12.1/rA:28O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s2;s3;s4s8;s1s5;s7;s11;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4049283 0.6458820 0.5128362 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= 5460 NPrTT= 27328 LenC2= 5232 LenP2D= 18281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.56D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.991455908174 -503.082868272950 -0.091412364776 -503.174529233038 -0.091660960088 -502.522187361882 0.652341871156 -503.185955810209 -0.663768448327 -503.257925777766 -0.071969967556 -503.258119547069 -0.000193769303 -503.258219767069 -0.000100220000 -503.258225912807 -0.000006145738 -503.258243760603 -0.000017847796 -503.258243168018 0.000000592584 -503.258243986101 -0.000000818083 -503.258244010867 -0.000000024766 -503.258244027414 -0.000000016548 -503.258244029989 -0.000000002575 -503.258244030037 -0.000000000048 -503.258244030034 0.000000000003 -503.258244030 17 5.005951080795e+02 -2.596515362041e+03 8.793618976695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409899. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.60D+02 4.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 8.26D+01 2.22D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 2.62D-01 4.48D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 9.52D-05 9.44D-04. 41 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 5.40D-09 6.76D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 2.63D-13 4.60D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.79D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.743 4.078 110.613 1.048 -1.319 94.833 218.211 18.004 181.578 6.886 -3.338 172.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.600S Mon Sep 4 13:52:34 2017 -18.76498 -9.98610 -9.91724 -9.91484 -9.90961 -9.90808 -9.90025 -9.89954 -9.89579 -9.89546 -9.89184 -9.88544 -0.95554 -0.80903 -0.72260 -0.69119 -0.65931 -0.63851 -0.60489 -0.55670 -0.52951 -0.51111 -0.48689 -0.46597 -0.45950 -0.42848 -0.42211 -0.40184 -0.38122 -0.37221 -0.35995 -0.35685 -0.34244 -0.33792 -0.32527 -0.31301 -0.30432 -0.30236 -0.29555 -0.29215 -0.28008 -0.27546 -0.27280 -0.21403 -0.20028 -0.07407 -0.02875 0.07334 0.07997 0.09137 0.10064 0.10563 0.11334 0.12159 0.12622 0.12922 0.13584 0.13925 0.14790 0.15492 0.15981 0.16903 0.17512 0.17744 0.18556 0.19312 0.20382 0.20954 0.21124 0.22164 0.22696 0.23288 0.24343 0.25867 0.26864 0.27895 0.29126 0.30164 0.30515 0.30953 0.32350 0.33149 0.33302 0.33496 0.34992 0.35751 0.37306 0.38964 0.40013 0.40776 0.41515 0.43219 0.44547 0.45005 0.45608 0.47352 0.48308 0.49753 0.51468 0.52506 0.54417 0.55548 0.56130 0.59829 0.62492 0.63365 0.65831 0.67346 0.69303 0.72700 0.77073 0.80462 0.85707 0.87089 0.87262 0.91937 0.93863 0.95310 0.99904 1.01788 1.03008 1.04228 1.04966 1.07576 1.08509 1.09358 1.11427 1.13017 1.15856 1.19581 1.20595 1.22591 1.22875 1.26277 1.30366 1.33129 1.36704 1.46449 1.51231 1.65749 22.40172 22.49002 22.51739 22.57962 22.59919 22.62547 22.64923 22.66812 22.67687 22.68839 22.70753 41.51154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.187591 -0.112467 -0.237068 -0.252609 -0.187341 -0.546599 -0.417343 -0.236529 -0.232853 -0.134685 -0.367150 -0.696631 0.228835 0.254435 0.267856 0.248743 0.249673 0.243419 0.216088 0.196242 0.241909 0.242466 0.172315 0.196604 0.211009 0.209586 0.211555 0.218132 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 -0.187591 0.116368 0.017367 0.015247 0.061402 -0.053508 -0.005014 0.005380 0.009613 0.037630 0.040463 -0.057358 0.00000 1.20241462e+00 3.22403096e-01 -3.43825166e-01 1.30743389e+02 4.07797983e+00 1.10613282e+02 1.04773612e+00 -1.31910536e+00 9.48330644e+01 -19.6664 -12.9384 -0.0009 -0.0007 -0.0003 11.5562 51.8414 69.8017 85.9223 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 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 51.7280 69.6600 85.8047 116.3581 130.0570 188.5785 224.1742 245.3305 292.0474 325.1039 344.0068 449.7077 474.2602 548.3919 614.0696 676.6392 713.1135 732.6424 763.1631 774.7162 798.2701 865.6878 877.9156 894.6890 905.4852 915.6741 926.6637 936.0116 961.0240 975.6821 989.3637 1030.8530 1038.8506 1041.1323 1075.8301 1082.8075 1098.4317 1107.9898 1123.6834 1169.2207 1179.7490 1197.1557 1218.4846 1226.4936 1253.5196 1263.0107 1267.7488 1280.4296 1285.7258 1306.5142 1319.3321 1331.7603 1347.2141 1378.7001 1391.3698 1460.2824 1473.8627 1475.9178 1478.8797 1486.1123 1576.1179 1628.5565 2840.4818 2954.4321 2958.1194 2969.1110 2973.2683 2981.1521 3001.1265 3020.3589 3028.7249 3069.6469 3073.1428 3077.9935 3095.4777 3099.9731 3151.7547 3184.8297 3.8662 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5.5064 5.3996 5.6724 5.8251 5.6979 5.9583 6.1105 6.1166 6.0803 6.2326 6.1900 6.3633 6.6301 1.7837 5.6652 0.5297 0.0466 2.6692 3.7815 1.0708 0.3422 1.7203 1.2838 0.9779 4.4302 1.1624 1.2829 20.2116 7.0791 33.6756 28.9400 0.3894 3.1836 9.4420 2.2249 2.2666 7.5936 7.2363 10.4208 1.5480 4.6351 6.8760 8.6478 3.7727 3.3052 9.6383 8.5155 0.3974 4.0644 1.3498 10.8674 2.1448 1.3894 1.5548 7.3369 16.4310 1.5195 11.8968 2.0249 2.6386 0.6112 0.9880 6.7383 4.6850 11.6605 1.8722 0.8626 10.2712 2.2423 3.7391 12.0072 12.5745 12.6916 2.7919 182.2619 121.6049 10.6129 18.3322 46.1990 35.0147 39.2483 4.0621 31.2915 37.7582 72.6811 37.8728 51.8274 25.1989 18.5072 7.2233 19.7296 8 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 0.19 -0.09 0.10 0.01 0.09 -0.05 -0.02 0.08 -0.05 -0.06 0.01 0.02 0.00 0.06 -0.05 -0.01 0.01 0.01 0.01 0.09 -0.04 -0.12 0.09 -0.04 -0.14 0.06 0.00 0.11 0.01 -0.06 -0.01 -0.14 0.04 0.00 -0.23 0.09 0.01 0.09 -0.05 0.00 0.11 -0.07 -0.06 -0.04 0.06 -0.01 0.13 -0.05 -0.04 -0.01 0.04 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