Gaussian 09 GINC-KIMIK2021 CBGUSER 000138352 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s5s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12720.inp" -scrdir="/scratch/" chk=000138352.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 4 5 4 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 32 33 1.3303 1.3588 1.5376 1.5441 1.544 1.5455 1.4695 1.5683 1.5683 1.5744 1.3298 1.3757 1.0959 1.0961 1.0964 1.0963 1.0959 1.0964 1.096 1.0963 1.0963 1.0958 1.0961 1.0963 1.096 1.0958 1.0962 1.0957 1.0962 1.0963 1.4153 1.0801 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 4 6 6 7 5 5 5 9 9 10 1 1 2 1 1 3 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 13 5 5 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 6 7 8 7 8 8 9 10 11 10 11 11 2 12 12 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 12 33 33 103.9956 109.6527 109.6703 113.86 109.2017 107.1696 107.1618 112.0005 112.012 116.1231 106.7454 104.5903 104.5836 113.6256 115.3334 131.041 116.2682 110.5582 133.1736 111.3633 111.4427 111.0786 107.4593 107.8996 107.4039 111.4448 111.3674 111.0908 107.4547 107.3925 107.8961 111.4821 111.2125 111.2085 107.6335 107.6328 107.4763 111.6662 110.8928 110.6514 107.7654 108.1688 107.5386 110.8882 111.6581 110.6506 107.7608 107.5473 108.179 111.8102 110.6284 110.6245 108.04 108.0296 107.5553 103.9835 128.5702 127.4463 106.1293 126.4887 127.382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 1 1 2 2 1 1 3 3 4 4 32 32 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 4 4 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 12 3 13 1 12 1 12 1 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 13 1 13 1 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 12 33 12 33 5 33 5 33 -179.9965 0.0075 179.9966 -0.0071 -119.9895 60.0058 120.107 -59.8977 0.0574 -179.9473 -179.9849 -60.0014 59.7196 -59.7956 60.188 179.909 55.9664 175.9499 -64.3291 59.9981 179.9799 -59.718 -60.1804 59.8014 -179.8965 -175.9474 -55.9655 64.3366 179.9977 -59.8734 59.8722 -58.5655 61.5634 -178.6909 58.544 178.673 -61.5814 -120.0009 60.0038 120.0969 -59.8984 0.048 -179.9473 -179.4398 -59.2368 60.0102 -56.5036 63.6993 -177.0537 53.9851 174.1881 -66.565 59.2437 179.4322 -60.0107 -63.6853 56.5033 177.0603 -174.1787 -53.9902 66.5669 179.9957 -59.5366 59.544 -56.0322 64.4355 -176.4839 56.0141 176.4817 -64.4376 -0.0048 179.9952 180.0 0.0 0.0045 179.9979 180.0 -0.0066 0.0 -179.9933 180.0 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34786 LenC2= 6638 LenP2D= 22350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.02D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00230 0.00244 0.00268 0.01169 0.01481 0.01733 0.02133 0.02286 0.02457 0.02709 0.04685 0.05068 0.05217 0.05263 0.05385 0.05404 0.05423 0.05439 0.05441 0.05443 0.05460 0.05524 0.05525 0.05526 0.05526 0.05566 0.05568 0.05734 0.14741 0.14962 0.15065 0.15157 0.15209 0.15917 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16193 0.16500 0.19443 0.23621 0.25041 0.25411 0.26153 0.26197 0.28013 0.28082 0.28165 0.28731 0.30503 0.33909 0.34073 0.34083 0.34090 0.34095 0.34097 0.34098 0.34101 0.34105 0.34111 0.34115 0.34121 0.34128 0.34135 0.34150 0.34160 0.34247 0.34368 0.35534 0.35961 0.36901 0.40681 0.46251 0.49673 0.51161 0.54443 RFO step: Lambda=-4.38995050D-06. 1 2 3 0.00187355 0.00000256 0.00000000 0.00000097 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.67371 2.68058 2.87490 2.94524 2.94517 2.93182 2.87522 2.94534 2.94530 2.93134 2.62417 2.62209 2.09086 2.08818 2.08792 2.08818 2.09085 2.08792 2.08927 2.08625 2.08626 2.09092 2.08811 2.08781 2.08811 2.09092 2.08781 2.08938 2.08609 2.08610 2.73535 2.05737 2.05763 1.88424 1.90447 1.90443 1.93393 1.90385 1.90845 1.90846 1.90414 1.90411 1.93437 1.90387 1.90855 1.90855 2.06622 1.89170 2.32527 2.06430 1.88931 2.32957 1.92258 1.94014 1.93461 1.88798 1.89211 1.88490 1.94019 1.92256 1.93461 1.88793 1.88490 1.89213 1.91182 1.94231 1.94230 1.89306 1.89304 1.87989 1.92277 1.94000 1.93437 1.88800 1.89226 1.88493 1.94004 1.92276 1.93437 1.88797 1.88492 1.89227 1.91163 1.94228 1.94228 1.89317 1.89316 1.87990 1.87863 2.19930 2.20526 1.88089 2.19767 2.20462 3.14128 -0.00001 3.14137 0.00000 -2.09933 1.04188 2.10516 -1.03683 0.00292 -3.13906 -3.11866 -1.02616 1.07044 -1.03960 1.05290 -3.13369 1.04671 3.13921 -1.04738 1.02582 3.11827 -1.07081 -1.05327 1.03918 3.13328 -3.13957 -1.04712 1.04698 3.14153 -1.04849 1.04839 -1.04177 1.05140 -3.13491 1.04170 3.13487 -1.05144 -2.10112 1.04019 2.10373 -1.03815 0.00131 -3.14057 -3.11846 -1.02591 1.07048 -1.03997 1.05258 -3.13422 1.04652 3.13908 -1.04773 1.02565 3.11818 -1.07075 -1.05285 1.03968 3.13393 -3.13934 -1.04681 1.04744 3.14154 -1.04848 1.04839 -1.04184 1.05133 -3.13499 1.04176 3.13493 -1.05139 0.00002 3.14159 -3.14121 0.00035 0.00001 3.14157 -3.14131 0.00025 -0.00002 -3.14158 -3.14158 0.00004 0.00082 -0.00059 -0.00007 -0.00006 -0.00007 -0.00004 -0.00027 -0.00005 -0.00006 0.00006 -0.00076 0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00004 0.00006 -0.00004 0.00004 -0.00004 0.00004 0.00004 0.00012 0.00003 -0.00002 -0.00035 -0.00002 -0.00002 0.00006 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00044 0.00013 0.00031 -0.00024 0.00033 -0.00009 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00005 0.00005 -0.00001 -0.00001 -0.00004 0.00007 -0.00005 -0.00002 -0.00018 0.00011 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 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 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -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 0.00151 -0.00020 -0.00034 0.00025 0.00024 -0.00007 0.00109 -0.00005 -0.00005 -0.00038 -0.00112 -0.00051 -0.00028 -0.00015 -0.00015 -0.00015 -0.00028 -0.00015 -0.00027 -0.00009 -0.00009 -0.00007 -0.00019 -0.00018 -0.00019 -0.00007 -0.00018 -0.00012 -0.00010 -0.00009 -0.00060 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0.00070 0.00099 0.00097 0.00086 0.00041 0.00039 0.00027 0.00000 -0.00014 0.00013 -0.00042 -0.00055 -0.00028 0.00040 0.00027 0.00054 0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00139 -0.00100 0.00022 -0.00040 -0.00043 -0.00010 -0.00099 -0.00039 -0.00040 0.00041 -0.00090 0.00020 0.00014 0.00020 0.00011 0.00020 0.00014 0.00011 0.00019 0.00002 0.00002 -0.00003 0.00032 0.00024 0.00032 -0.00003 0.00024 -0.00001 0.00017 0.00018 0.00078 0.00019 -0.00003 -0.00058 -0.00004 -0.00006 0.00123 -0.00052 -0.00032 -0.00032 0.00005 0.00005 0.00071 -0.00039 -0.00022 -0.00022 -0.00115 0.00009 0.00106 -0.00047 0.00096 -0.00049 0.00016 0.00003 -0.00032 0.00000 0.00012 0.00002 0.00006 0.00015 -0.00031 -0.00004 0.00002 0.00013 -0.00018 0.00016 0.00015 0.00006 0.00005 -0.00024 -0.00044 0.00030 -0.00006 0.00006 0.00013 0.00003 0.00030 -0.00045 -0.00006 0.00005 0.00003 0.00013 -0.00052 0.00033 0.00033 0.00007 0.00006 -0.00026 0.00033 -0.00016 -0.00018 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-0.00107 -0.00069 -0.00074 -0.00103 -0.00001 -0.00019 0.00019 -0.00005 -0.00023 0.00015 0.00003 -0.00015 0.00023 -0.00006 -0.00003 0.00022 0.00025 0.00001 0.00001 0.00009 0.00009 0.00003 0.00004 0.00000 0.00000 2.67661 2.67939 2.87478 2.94509 2.94498 2.93165 2.87531 2.94490 2.94485 2.93137 2.62215 2.62178 2.09072 2.08824 2.08788 2.08823 2.09071 2.08788 2.08919 2.08617 2.08620 2.09082 2.08824 2.08787 2.08824 2.09082 2.08787 2.08925 2.08617 2.08618 2.73553 2.05740 2.05755 1.88285 1.90437 1.90429 1.93490 1.90360 1.90820 1.90822 1.90393 1.90391 1.93478 1.90400 1.90848 1.90848 2.06388 1.89175 2.32756 2.06309 1.89077 2.32932 1.92268 1.94034 1.93437 1.88791 1.89213 1.88490 1.94042 1.92264 1.93438 1.88782 1.88490 1.89216 1.91162 1.94249 1.94247 1.89303 1.89299 1.87980 1.92298 1.94046 1.93438 1.88762 1.89192 1.88494 1.94050 1.92297 1.93438 1.88758 1.88494 1.89193 1.91162 1.94264 1.94264 1.89285 1.89282 1.87981 1.87940 2.19852 2.20527 1.88001 2.19835 2.20483 3.14112 0.00006 3.14126 -0.00005 -2.09739 1.04351 2.10754 -1.03475 0.00509 -3.13720 -3.11746 -1.02486 1.07170 -1.03877 1.05382 -3.13280 1.04695 3.13954 -1.04708 1.02426 3.11677 -1.07237 -1.05447 1.03804 3.13208 -3.14019 -1.04767 1.04637 3.14149 -1.04857 1.04844 -1.04149 1.05163 -3.13455 1.04138 3.13450 -1.05168 -2.10095 1.04027 2.10399 -1.03798 0.00153 -3.14044 -3.11749 -1.02498 1.07173 -1.03930 1.05322 -3.13326 1.04715 3.13966 -1.04681 1.02462 3.11710 -1.07212 -1.05359 1.03889 3.13286 -3.14003 -1.04755 1.04641 3.14153 -1.04867 1.04858 -1.04189 1.05110 -3.13484 1.04179 3.13478 -1.05116 -0.00004 3.14155 -3.14099 0.00061 0.00002 3.14158 -3.14122 0.00033 0.00002 -3.14154 -3.14158 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000823 0.000118 0.005990 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.294737e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 4 5 4 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 32 33 1.4149 1.4185 1.5213 1.5586 1.5585 1.5515 1.5215 1.5586 1.5586 1.5512 1.3887 1.3876 1.1064 1.105 1.1049 1.105 1.1064 1.1049 1.1056 1.104 1.104 1.1065 1.105 1.1048 1.105 1.1065 1.1048 1.1057 1.1039 1.1039 1.4475 1.0887 1.0889 -DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 4 4 6 6 7 5 5 5 9 9 10 1 1 2 1 1 3 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 4 4 13 5 5 12 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 6 7 8 7 8 8 9 10 11 10 11 11 2 12 12 3 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 12 33 33 107.9591 109.1183 109.1156 110.8062 109.0826 109.346 109.3466 109.0989 109.0975 110.8311 109.0836 109.3517 109.352 118.3855 108.3862 133.2283 118.2757 108.2498 133.4746 110.1559 111.1617 110.8449 108.1735 108.4098 107.9969 111.1647 110.1544 110.8451 108.1705 107.997 108.4108 109.5393 111.2861 111.2855 108.4643 108.463 107.7095 110.1666 111.1539 110.8311 108.1746 108.4186 107.9985 111.156 110.166 110.8313 108.1727 107.9982 108.419 109.5283 111.2847 111.2844 108.4708 108.4699 107.7101 107.6376 126.0105 126.3518 107.7673 125.9173 126.3155 -DE/DX = -0.0004|-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 = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 5 4 4 6 6 7 7 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 1 1 2 2 1 1 3 3 4 4 32 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 4 4 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 12 3 13 1 12 1 12 1 12 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 13 1 13 1 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 12 33 12 33 5 33 5 179.9821 -0.0008 179.9874 0.0002 -120.2826 59.6951 120.6166 -59.4057 0.1675 -179.8548 -178.6861 -58.7947 61.3314 -59.5647 60.3266 -179.5472 59.972 179.8633 -60.0105 58.7753 178.6639 -61.3532 -60.3477 59.5409 179.5238 -179.8841 -59.9955 59.9875 179.9963 -60.0738 60.0685 -59.6891 60.2408 -179.6169 59.6847 179.6146 -60.2431 -120.385 59.5982 120.535 -59.4818 0.0752 -179.9415 -178.6747 -58.78 61.3337 -59.586 60.3086 -179.5776 59.9613 179.8559 -60.0303 58.7655 178.6588 -61.3494 -60.324 59.5692 179.561 -179.8711 -59.9778 60.014 179.9968 -60.0733 60.0682 -59.6933 60.2366 -179.6219 59.6884 179.6183 -60.2402 0.001 179.9996 -179.9783 0.0203 0.0004 179.9986 -179.9841 0.0141 -0.0009 -179.9991 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s5s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402843 0.000000 2.402760 4.797018 0.000000 1.330348 1.537618 3.498298 0.000000 1.358770 3.551607 1.469545 2.119063 0.000000 3.475687 1.544091 5.744992 2.519021 4.470098 0.000000 3.476743 1.543983 5.746121 2.519207 4.470873 2.517201 0.000000 2.702961 1.545547 4.957163 2.583710 4.057564 2.486344 2.486132 0.000000 3.526715 5.801908 1.568259 4.474214 2.519066 6.918757 6.445412 6.020596 0.000000 3.527637 5.803008 1.568310 4.474942 2.519279 6.445321 6.920180 6.022664 2.517201 0.000000 2.770971 5.024611 1.574365 4.092040 2.583709 6.040802 6.042883 4.685601 2.486359 2.486286 0.000000 2.247688 2.611077 3.688940 1.329792 2.231005 3.201179 3.200735 3.880219 4.456290 4.456379 4.711029 0.000000 2.247544 3.688712 2.611202 2.163587 1.375655 4.391076 4.391199 4.647681 3.263716 3.263269 3.933897 1.415335 0.000000 4.369406 2.195043 6.698584 3.485435 5.469968 1.095947 2.770991 2.700585 7.864658 7.442328 6.839972 4.234388 5.454071 0.000000 3.952501 2.196166 6.085046 2.778763 4.703723 1.096115 2.775437 3.462959 7.171821 6.703332 6.626884 2.989071 4.293713 1.767316 0.000000 3.440358 2.191789 5.500612 2.771119 4.360665 1.096369 3.484215 2.766334 6.834730 5.982242 5.735173 3.457297 4.411588 1.772491 1.767030 0.000000 3.953636 2.196228 6.086319 2.779088 4.704642 2.775451 1.096290 3.462965 6.704226 7.172806 6.629031 2.988676 4.293960 3.125630 2.582801 3.787566 0.000000 4.370261 2.194994 6.699561 3.485586 5.470612 2.771069 1.095939 2.700384 7.442165 7.866145 6.841829 4.234066 5.454181 2.573301 3.125730 3.784622 1.767399 0.000000 3.442418 2.191891 5.502812 2.771561 4.362173 3.484384 1.096429 2.766356 5.982896 6.837046 5.739193 3.456606 4.411841 3.784725 3.787606 4.345402 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AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s5s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.522480 0.000000 2.524262 5.034652 0.000000 1.414869 1.521334 3.721191 0.000000 1.418503 3.722565 1.521499 2.291653 0.000000 3.588941 1.558554 5.970132 2.509322 4.627852 0.000000 3.591439 1.558518 5.972845 2.509250 4.629587 2.538961 0.000000 2.752739 1.551454 5.142867 2.529475 4.165860 2.537350 2.537331 0.000000 3.591610 5.971351 1.558606 4.627798 2.509197 7.071102 6.601619 6.159401 0.000000 3.592728 5.972499 1.558584 4.628634 2.509157 6.599758 7.073247 6.162716 2.539072 0.000000 2.752409 5.140904 1.551196 4.161916 2.529777 6.156559 6.161312 4.773397 2.537272 2.537259 0.000000 2.273687 2.671456 3.799348 1.388651 2.290475 3.253645 3.251573 3.899174 4.489335 4.489290 4.702239 0.000000 2.273808 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3.854636 2.185569 6.241984 3.482971 5.263698 2.764615 2.764568 1.105595 7.241475 7.244589 5.798728 4.794734 5.728600 2.545458 3.782884 3.123711 3.782948 2.545594 3.123358 0.000000 2.677059 2.206671 4.838705 2.798953 4.035923 2.795116 3.512775 1.103996 6.052422 5.670418 4.333773 4.138756 4.739105 3.141094 3.815517 2.591410 4.380487 3.796476 3.810417 1.792845 0.000000 2.679399 2.206668 4.841035 2.798905 4.037303 3.512802 2.795119 1.104003 5.667775 6.058040 4.338495 4.137605 4.738866 3.796392 4.380482 3.810573 3.815439 3.141391 2.591205 1.792836 1.783014 0.000000 4.499215 6.945637 2.200589 5.641197 3.474910 8.036417 7.625453 6.990356 1.106465 2.774896 2.778733 5.559328 4.292679 8.989461 8.286210 7.884521 7.878663 8.622618 7.146452 8.061617 6.792786 6.451478 0.000000 4.039589 6.265994 2.212069 4.823537 2.760647 7.271285 6.803547 6.701612 1.104980 2.795279 3.511143 4.358959 3.019411 8.287421 7.303598 7.240428 6.826773 7.878561 6.409163 7.787289 6.657518 6.300718 1.791076 0.000000 3.546372 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7.243315 5.798316 2.764420 2.764372 1.105653 5.728745 4.795384 8.059240 7.783566 6.880039 7.787977 8.063806 6.888951 6.787714 5.309388 5.314020 2.545381 3.782533 3.123742 3.782570 2.545467 3.123469 0.000000 2.676571 4.836819 2.206362 4.031580 2.799240 6.049995 5.669073 4.333956 2.794942 3.512629 1.103913 4.737748 4.137504 6.791153 6.654326 5.905879 6.301691 6.452898 5.213797 5.310253 4.087211 3.683780 3.140967 3.815279 2.591280 4.380149 3.796514 3.810242 1.792897 0.000000 2.677586 4.837767 2.206361 4.032212 2.799196 5.663680 6.055288 4.337215 3.512647 2.794962 1.103916 4.737686 4.137020 6.448129 6.295865 5.204014 6.658076 6.796233 5.915640 5.313185 3.682452 4.096726 3.796453 4.380143 3.810341 3.815237 3.141207 2.591155 1.792890 1.782883 0.000000 3.326987 3.079154 4.824837 2.211645 3.341184 3.336832 3.332523 4.519552 5.405412 5.405166 5.787516 1.088713 2.269075 4.294008 2.752417 3.765172 2.746948 4.290453 3.758933 5.264085 4.866825 4.864748 6.485844 5.126853 5.417791 5.126423 6.485594 5.417620 6.804664 5.809572 5.809378 0.000000 3.327425 4.823073 3.081162 3.340489 2.209857 5.402825 5.401976 5.787944 3.338885 3.337077 4.520333 2.268840 1.088853 6.483001 5.122780 5.416902 5.121640 6.482226 5.415801 6.804496 5.811209 5.810639 4.297191 2.755241 3.764798 2.752910 4.295647 3.762279 5.265843 4.866112 4.865230 2.737661 0.000000 1.5666145 0.4347435 0.4015329 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7021 NPrTT= 34786 LenC2= 6612 LenP2D= 22198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.26D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.340758133776 -543.457334683484 -0.116576549708 -543.692744417005 -0.235409733521 -543.694695215662 -0.001950798657 -543.714453983920 -0.019758768258 -543.714874305756 -0.000420321836 -543.714877653025 -0.000003347269 -543.714880768852 -0.000003115827 -543.714832806581 0.000047962270 -543.714833097193 -0.000000290612 -543.714833095614 0.000000001579 -543.714833160474 -0.000000064860 -543.714833169528 -0.000000009054 -543.714833169557 -0.000000000029 -543.714833169598 -0.000000000040 -543.714833169610 -0.000000000012 -543.714833170 16 5.417216461044e+02 -2.959163425401e+03 1.026044329935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02636902e-02 9.41494836e-02 -4.57198713e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017254436 -0.024299785 -0.000011178 0.008517144 0.001027373 0.000034645 -0.057608508 -0.024927300 0.000005954 0.117525390 -0.051426495 -0.000021864 -0.048505898 0.005433976 0.000039971 -0.000648331 0.005273079 0.002493365 -0.000641867 0.005427511 -0.002561895 -0.011216851 0.000493772 -0.000017947 0.008600897 0.006510516 0.002109201 0.008584144 0.006491486 -0.002192331 0.017729320 0.010158721 0.000034780 -0.002162733 0.044946959 -0.000003793 -0.024793432 0.011584306 -0.000006111 0.005540291 -0.003661178 -0.001270949 0.000704654 0.006640833 0.000178242 -0.003289658 -0.001929390 0.004772082 0.000692109 0.006534822 -0.000160974 0.005541580 -0.003665045 0.001279891 -0.003276579 -0.001922933 -0.004739518 0.006707714 0.001238446 0.000003553 -0.003410274 -0.002257268 0.004329397 -0.003391826 -0.002242082 -0.004314234 -0.004466370 -0.003676325 0.002374788 -0.000832240 0.006862771 -0.000558028 0.003192414 -0.001909143 -0.005109385 -0.000834229 0.006895357 0.000560701 -0.004429585 -0.003669720 -0.002361511 0.003197207 -0.001910299 0.005151582 -0.006143001 0.002981856 -0.000014345 0.003272853 -0.002869947 -0.004570704 0.003258890 -0.002846452 0.004546431 0.003797761 0.001726979 -0.000003455 -0.003956551 0.002984601 0.000003639 0.117525390 0.016866732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.740400137495 -543.740424622538 -0.000024485043 -543.740415374415 0.000009248123 -543.740431653324 -0.000016278909 -543.740431954584 -0.000000301260 -543.740431959459 -0.000000004874 -543.740431962897 -0.000000003439 -543.740431963000 -0.000000000103 -543.740431963014 -0.000000000013 -543.740431963018 -0.000000000004 -543.740431963 10 5.408303246162e+02 -2.931304054649e+03 1.012766274565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809640 -9.939356 -9.939334 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0.480137 0.496800 0.498456 0.522181 0.524377 0.534043 0.566455 0.573884 0.643328 0.680538 0.687554 0.721424 0.735942 0.747963 0.789284 0.820677 0.886568 0.911043 0.923008 0.935244 0.947540 0.951992 0.956726 0.972062 0.988643 1.049856 1.058501 1.080368 1.094125 1.098871 1.103465 1.130217 1.139850 1.142826 1.143332 1.158076 1.158334 1.168232 1.170315 1.178967 1.208474 1.257338 1.274631 1.278698 1.347528 1.385458 1.421340 1.487968 1.762408 22.398352 22.473960 22.571243 22.590992 22.629746 22.634399 22.635076 22.646718 22.660874 22.706800 22.713732 22.770979 41.539035 29.115573 15.955430 15.955477 15.960171 15.960244 15.954901 15.954349 15.956263 15.956953 15.956423 15.956894 15.956355 15.956507 2.475904 1.407102 1.458908 1.691189 1.722003 1.331900 1.337789 1.339697 1.360496 1.444830 1.577968 1.624172 1.425103 1.167234 1.106958 1.167485 1.012903 0.983257 1.047111 1.264478 1.215038 1.187371 0.986983 1.102291 1.192186 1.115947 1.059770 1.058833 1.979831 1.355758 1.381203 1.209978 1.285578 1.336039 1.511763 1.532623 1.361940 1.903511 1.459125 1.556469 1.024163 1.267250 1.421466 1.082725 1.157850 1.077768 1.069980 1.156926 1.161483 1.420167 1.424270 1.214667 1.043251 1.292325 1.219953 0.802917 1.178954 0.887127 1.184598 0.966554 0.923072 1.085517 1.168717 1.233783 1.383498 1.211837 1.485132 1.571548 1.490626 1.486120 1.313961 1.440560 1.430124 1.372725 1.319745 1.626442 1.002583 1.302296 1.079525 1.708890 1.980034 2.010301 2.015587 2.412976 1.037862 0.942703 1.652572 1.343708 2.721652 2.239552 1.845209 2.177270 2.208566 2.446384 2.108192 1.791885 1.642266 1.786033 2.856670 2.280736 1.903359 2.415743 1.760243 2.930412 2.187903 1.745926 1.907635 2.449158 2.355367 2.700435 2.631555 2.924914 2.840910 2.963641 2.978452 3.139503 3.176839 3.182686 2.867210 3.070822 2.693379 2.785284 2.652968 2.680007 2.628579 2.714454 2.779179 2.609073 2.570235 2.579413 2.588421 2.535941 2.655418 2.630665 2.764601 2.678832 2.559871 2.858961 2.607824 3.360252 3.134783 2.985995 3.245488 5.451659 57.406621 57.405002 57.401784 57.395823 57.398247 57.398851 57.398092 57.400281 57.398269 57.383286 57.395536 57.388762 105.843611 5.408303246162D+02 PT949.300S 2017-07-12T15:50:23.000+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 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.188526 0.114958 0.079696 0.373184 0.344900 -0.711893 -0.711914 -0.713388 -0.703159 -0.703119 -0.706775 -0.438805 -0.448398 0.211855 0.213851 0.222390 0.213755 0.211870 0.222386 0.209594 0.220222 0.220172 0.211258 0.213963 0.221972 0.213945 0.211229 0.221990 0.209462 0.220557 0.220505 0.263883 0.258384 0.00000 -9.88987 -9.88960 -9.88088 -9.88087 -9.88087 -9.88085 -9.87676 -9.87674 -0.99593 -0.75050 -0.73676 -0.70909 -0.64381 -0.61271 -0.61226 -0.61209 -0.60913 -0.53997 -0.52709 -0.48475 -0.47447 -0.43095 -0.40512 -0.39910 -0.38637 -0.38330 -0.38011 -0.36304 -0.36026 -0.35853 -0.33995 -0.33490 -0.33146 -0.32698 -0.31325 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22.63508 22.64672 22.66087 22.70680 22.71373 22.77098 41.53903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80964 -9.93936 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0.87698 0.20454 0.21654 0.16523 1.17429 0.81426 0.72696 0.69786 0.90036 0.91613 0.87726 0.20441 0.21625 0.16569 1.17426 0.81425 0.72524 0.70684 0.92341 0.85155 0.92772 0.20019 0.13465 0.24543 1.17429 0.81426 0.72696 0.69779 0.90060 0.91610 0.87705 0.20458 0.21640 0.16533 1.17429 0.81426 0.72696 0.69780 0.90056 0.91599 0.87721 0.20454 0.21618 0.16561 1.17426 0.81425 0.72528 0.70671 0.92344 0.85152 0.92785 0.20035 0.13429 0.24545 1.17430 0.81418 0.74389 0.52392 0.89861 0.92449 0.82136 0.10078 0.14618 0.27806 1.17430 0.81418 0.74393 0.52413 0.89870 0.92529 0.82077 0.09924 0.14754 0.27745 0.51083 0.28152 0.51222 0.27470 0.51083 0.26705 0.51223 0.27476 0.51083 0.28152 0.51083 0.26704 0.51106 0.28548 0.51048 0.26821 0.51049 0.26830 0.51081 0.28151 0.51223 0.27481 0.51085 0.26696 0.51224 0.27483 0.51081 0.28151 0.51085 0.26696 0.51103 0.28558 0.51051 0.26813 0.51051 0.26818 0.51344 0.23790 0.51340 0.23799 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270860 0.120807 0.120731 0.350463 0.350159 -0.693401 -0.693478 -0.703552 -0.693358 -0.693401 -0.703394 -0.425786 -0.425542 0.207650 0.213081 0.222119 0.213014 0.207658 0.222129 0.203464 0.221309 0.221212 0.207675 0.212961 0.222188 0.212937 0.207682 0.222190 0.203389 0.221363 0.221309 0.248667 0.248615 0.00000 -5.85896591e-04 9.65297646e-02 -4.40215503e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0015 0.2454 0.0000 0.2454 -74.6115 -79.8456 -83.4979 -0.0242 -0.0012 -0.0020 4.7068 -0.5273 -4.1795 -0.0242 -0.0012 -0.0020 1.8022 28.2300 0.0194 0.7137 2.3568 0.0075 0.6621 -1.8056 -0.0026 0.0063 -3044.0633 -693.7177 -444.9750 4.8620 0.1499 4.5606 0.0461 0.0834 0.0950 -619.1781 -618.6208 -199.9988 0.0158 0.0806 1.7186 0 -543.740432 2.878E-9 2.689E-4 3.49941,-0.3920193,-3.1073907,-0.018022,-0.0008681,-0.0014996 C01 [X(C12H20O1)] -0.0005859 0.0965298 -0.0000044 @ -0.001143652 -0.000686945 0.000006224 -0.000226701 -0.000294077 -0.000000431 0.000265105 0.000127124 -0.000000714 0.000562811 0.001790163 -0.000015793 0.000649117 -0.000208916 0.000003829 -0.000005826 -0.000056793 -0.000077485 -0.000013822 -0.000055211 0.000086024 0.000062058 0.000056925 0.000000718 0.000002932 -0.000077539 0.000117983 0.000004608 -0.000076434 -0.000119144 -0.000095974 -0.000003769 0.000000105 0.000215044 -0.000894568 0.000001441 -0.000402983 0.000218655 0.000001966 -0.000011562 0.000015253 0.000001008 0.000014227 0.000034203 0.000017682 -0.000013740 -0.000005210 0.000001167 0.000016528 0.000034467 -0.000020039 -0.000011204 0.000017906 0.000000734 -0.000013584 -0.000005039 -0.000000865 0.000002481 0.000014999 -0.000000710 -0.000005734 -0.000018753 -0.000014525 -0.000006621 -0.000019443 0.000011958 0.000032943 0.000021224 0.000002014 -0.000030283 0.000061948 -0.000029609 0.000011412 -0.000015319 -0.000038895 -0.000030627 0.000061888 0.000029797 0.000032790 0.000021630 -0.000002554 0.000011328 -0.000015292 0.000038770 0.000033318 0.000030722 0.000000635 0.000020377 -0.000044945 -0.000021480 0.000020320 -0.000045192 0.000022626 0.000025959 0.000013997 -0.000002949 0.000028954 0.000002341 0.000000513 160.12779999999998 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s5s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138352 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s5s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24800.inp" -scrdir="/scratch/" chk=000138352-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001776 0.000268 0.008579 0.003568 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.935370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.9670073326 170 392 170 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s5s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.522479 0.000000 2.524262 5.034651 0.000000 1.414869 1.521333 3.721191 0.000000 1.418504 3.722565 1.521499 2.291654 0.000000 3.588941 1.558554 5.970132 2.509322 4.627853 0.000000 3.591439 1.558518 5.972844 2.509250 4.629587 2.538961 0.000000 2.752739 1.551453 5.142867 2.529475 4.165861 2.537350 2.537330 0.000000 3.591610 5.971351 1.558606 4.627799 2.509197 7.071102 6.601619 6.159402 0.000000 3.592727 5.972499 1.558584 4.628634 2.509157 6.599758 7.073247 6.162716 2.539072 0.000000 2.752409 5.140904 1.551196 4.161917 2.529777 6.156559 6.161313 4.773398 2.537272 2.537259 0.000000 2.273687 2.671456 3.799348 1.388650 2.290475 3.253646 3.251573 3.899174 4.489335 4.489291 4.702239 0.000000 2.273809 3.797648 2.673079 2.289461 1.387552 4.486903 4.486565 4.702595 3.255643 3.254803 3.899113 1.447483 0.000000 4.496952 2.200382 6.944926 3.474832 5.641740 1.106433 2.774438 2.778646 8.036881 7.623961 6.988211 4.290177 5.556783 0.000000 4.036375 2.212152 6.263762 2.761131 4.822053 1.105020 2.795455 3.511369 7.270412 6.800637 6.697964 3.016448 4.355308 1.791070 0.000000 3.544064 2.208025 5.724903 2.776811 4.518076 1.104880 3.512098 2.788821 6.994507 6.149706 5.847591 3.520323 4.517815 1.793628 1.787811 0.000000 4.038480 2.212157 6.266178 2.760935 4.823540 2.795664 1.105018 3.511373 6.803623 7.271020 6.702231 3.013991 4.354735 3.135415 2.597160 3.816462 0.000000 4.499036 2.200331 6.947365 3.474759 5.643215 2.774207 1.106432 2.778797 7.625444 8.039064 6.992584 4.288495 5.556467 2.549339 3.134802 3.791612 1.791033 0.000000 3.548579 2.207994 5.729987 2.776908 4.521383 3.512104 1.104878 2.788615 6.152968 6.998843 5.856322 3.517345 4.517563 3.791696 3.816394 4.377419 1.787809 1.793636 0.000000 3.854636 2.185569 6.241984 3.482971 5.263699 2.764615 2.764568 1.105595 7.241476 7.244589 5.798729 4.794734 5.728601 2.545458 3.782884 3.123711 3.782949 2.545594 3.123358 0.000000 2.677059 2.206670 4.838704 2.798952 4.035924 2.795116 3.512775 1.103997 6.052422 5.670418 4.333774 4.138756 4.739106 3.141094 3.815517 2.591411 4.380487 3.796475 3.810417 1.792845 0.000000 2.679399 2.206668 4.841035 2.798905 4.037304 3.512803 2.795119 1.104004 5.667775 6.058040 4.338496 4.137605 4.738867 3.796392 4.380482 3.810574 3.815440 3.141391 2.591205 1.792836 1.783014 0.000000 4.499215 6.945637 2.200590 5.641198 3.474910 8.036418 7.625454 6.990356 1.106466 2.774897 2.778733 5.559328 4.292679 8.989462 8.286210 7.884521 7.878663 8.622619 7.146452 8.061618 6.792787 6.451479 0.000000 4.039589 6.265994 2.212069 4.823537 2.760646 7.271285 6.803547 6.701612 1.104980 2.795279 3.511143 4.358958 3.019410 8.287421 7.303597 7.240428 6.826772 7.878560 6.409162 7.787289 6.657518 6.300718 1.791076 0.000000 3.546373 5.726003 2.207850 4.517434 2.776372 6.994543 6.151524 5.850453 1.104821 3.512046 2.788748 4.518792 3.520410 7.885124 7.239599 7.063356 6.408771 7.144847 5.548554 6.883270 5.908260 5.208127 1.793705 1.787749 0.000000 4.040484 6.266947 2.212076 4.824200 2.760515 6.802897 7.271964 6.704580 2.795431 1.104980 3.511147 4.358754 3.018361 7.878149 6.824950 6.408248 7.302730 8.288237 7.242385 7.790096 6.304058 6.661625 3.135508 2.596628 3.816022 0.000000 4.500174 6.946702 2.200563 5.641923 3.474871 7.623178 8.039058 6.993412 2.774743 1.106466 2.778848 5.559266 4.291969 8.620708 7.875426 7.142367 8.287419 8.992147 7.889659 8.064560 6.453354 6.798509 2.550285 3.135076 3.792114 1.791054 0.000000 3.548433 5.728212 2.207833 4.519081 2.776457 6.149590 6.997262 5.856540 3.512050 1.104820 2.788603 4.518947 3.519300 7.143492 6.404615 5.545278 7.239871 7.888002 7.068693 6.888984 5.214218 5.917263 3.792164 3.815970 4.377131 1.787745 1.793708 0.000000 3.854452 6.239966 2.185244 5.259962 3.483171 7.238455 7.243315 5.798317 2.764420 2.764372 1.105653 5.728745 4.795384 8.059241 7.783566 6.880039 7.787977 8.063806 6.888951 6.787715 5.309388 5.314020 2.545381 3.782533 3.123742 3.782570 2.545467 3.123469 0.000000 2.676570 4.836818 2.206362 4.031580 2.799240 6.049994 5.669073 4.333956 2.794943 3.512629 1.103913 4.737748 4.137504 6.791153 6.654326 5.905879 6.301690 6.452897 5.213797 5.310252 4.087211 3.683780 3.140968 3.815279 2.591281 4.380149 3.796514 3.810242 1.792898 0.000000 2.677586 4.837766 2.206361 4.032212 2.799197 5.663680 6.055288 4.337215 3.512647 2.794962 1.103916 4.737686 4.137020 6.448129 6.295865 5.204014 6.658076 6.796233 5.915640 5.313185 3.682453 4.096727 3.796453 4.380142 3.810341 3.815237 3.141207 2.591155 1.792890 1.782882 0.000000 3.326987 3.079154 4.824836 2.211644 3.341184 3.336833 3.332523 4.519551 5.405411 5.405165 5.787515 1.088713 2.269075 4.294008 2.752417 3.765171 2.746948 4.290453 3.758932 5.264085 4.866825 4.864748 6.485844 5.126853 5.417791 5.126423 6.485594 5.417620 6.804664 5.809571 5.809378 0.000000 3.327425 4.823073 3.081161 3.340489 2.209857 5.402825 5.401977 5.787944 3.338884 3.337076 4.520333 2.268840 1.088853 6.483002 5.122780 5.416902 5.121639 6.482226 5.415801 6.804496 5.811209 5.810640 4.297191 2.755240 3.764798 2.752910 4.295647 3.762279 5.265843 4.866112 4.865230 2.737662 0.000000 C12H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:6,7,8,9,10,11,12,13,4,5,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3C3CCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s2;s3;s3;s3;s4;s5s12;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5666145 0.4347435 0.4015329 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= 7021 NPrTT= 34786 LenC2= 6612 LenP2D= 22198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.26D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.387169315951 -543.494085766440 -0.106916450489 -543.712928129753 -0.218842363312 -543.713367718070 -0.000439588317 -543.739997905531 -0.026630187460 -543.740460925908 -0.000463020377 -543.740469499617 -0.000008573709 -543.740480640519 -0.000011140902 -543.740431384169 0.000049256350 -543.740431592805 -0.000000208636 -543.740431602258 -0.000000009453 -543.740431706871 -0.000000104612 -543.740431717969 -0.000000011099 -543.740431718009 -0.000000000040 -543.740431718058 -0.000000000050 -543.740431718075 -0.000000000016 -543.740431718 16 5.408303227167e+02 -2.931304021315e+03 1.012766259548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 1.96D+02 9.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 5.76D+01 2.30D+00. 99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 1.69D-01 5.09D-02. 99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 3.30D-05 7.30D-04. 41 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 3.12D-09 6.19D-06. 4 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 2.73D-13 7.72D-08. 2 vectors produced by pass 6 Test12= 6.00D-15 1.00D-09 XBig12= 1.93D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.283 0.009 125.578 -0.003 0.001 103.765 249.975 0.011 229.269 -0.003 0.001 162.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1584.800S 2017-07-12T15:57:18.000+02:00 -18.80964 -9.93936 -9.93933 -9.92276 -9.92265 -9.88987 -9.88960 -9.88088 -9.88087 -9.88087 -9.88085 -9.87676 -9.87674 -0.99592 -0.75050 -0.73676 -0.70909 -0.64381 -0.61271 -0.61226 -0.61209 -0.60913 -0.53997 -0.52709 -0.48475 -0.47447 -0.43095 -0.40512 -0.39910 -0.38637 -0.38330 -0.38011 -0.36304 -0.36026 -0.35853 -0.33995 -0.33490 -0.33146 -0.32698 -0.31325 -0.31316 -0.30653 -0.29734 -0.29156 -0.28825 -0.28496 -0.28131 -0.27997 -0.23151 -0.17755 -0.01463 0.03421 0.06409 0.07890 0.09716 0.11385 0.12170 0.12263 0.12410 0.12435 0.12707 0.13327 0.13987 0.14958 0.15794 0.16323 0.16480 0.16818 0.17632 0.17720 0.18191 0.18538 0.18577 0.19173 0.19485 0.21066 0.21541 0.21550 0.22153 0.22669 0.23506 0.24110 0.24650 0.26433 0.27459 0.27956 0.28916 0.29251 0.29629 0.29934 0.31199 0.31400 0.34626 0.35716 0.36438 0.36728 0.37950 0.38728 0.39060 0.39399 0.40426 0.40701 0.41357 0.41598 0.41999 0.43061 0.43738 0.46374 0.48014 0.49680 0.49846 0.52218 0.52438 0.53404 0.56646 0.57388 0.64333 0.68054 0.68755 0.72142 0.73594 0.74796 0.78928 0.82068 0.88657 0.91104 0.92301 0.93524 0.94754 0.95199 0.95673 0.97206 0.98864 1.04986 1.05850 1.08037 1.09412 1.09887 1.10347 1.13022 1.13985 1.14283 1.14333 1.15808 1.15833 1.16823 1.17032 1.17897 1.20847 1.25734 1.27463 1.27870 1.34753 1.38546 1.42134 1.48797 1.76241 22.39835 22.47396 22.57124 22.59099 22.62975 22.63440 22.63508 22.64672 22.66087 22.70680 22.71373 22.77098 41.53904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270861 0.120812 0.120727 0.350461 0.350161 -0.693401 -0.693478 -0.703568 -0.693358 -0.693401 -0.703379 -0.425787 -0.425541 0.207649 0.213081 0.222119 0.213015 0.207658 0.222129 0.203467 0.221313 0.221216 0.207675 0.212960 0.222188 0.212936 0.207682 0.222190 0.203387 0.221359 0.221305 0.248669 0.248613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.270861 0.120812 0.120727 0.350461 0.350161 -0.050552 -0.050676 -0.057572 -0.050534 -0.050592 -0.057328 -0.177119 -0.176928 0.00000 9.58024937e-04 -9.65271898e-02 5.35767295e-05 1.65283430e+02 8.90937739e-03 1.25577924e+02 -3.04759166e-03 5.19709357e-04 1.03765395e+02 -39.0007 -27.2406 -14.2828 -0.0009 -0.0008 -0.0006 8.5662 9.1645 107.1160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.5570 -26.7033 107.1149 110.8224 141.6563 199.2924 202.3631 216.2007 247.3988 259.5465 260.0722 268.3815 269.9748 304.0118 327.5278 329.4872 341.0611 353.1135 402.8245 427.2063 434.8285 504.5821 548.4119 595.0075 661.0792 675.6764 797.3630 811.6520 818.7251 854.7016 915.2954 919.0348 919.2032 919.4510 934.1128 934.9209 947.1238 947.3325 1009.8494 1023.4494 1023.6492 1025.9931 1030.4686 1106.2952 1126.7654 1177.3133 1202.9680 1206.0301 1213.6637 1231.1010 1270.6259 1274.3525 1329.6648 1372.0613 1372.3695 1376.7172 1377.9363 1402.2956 1402.8441 1454.8403 1455.3444 1462.3101 1462.8053 1463.3196 1466.3570 1476.1646 1477.1211 1477.1825 1477.5439 1488.2003 1490.1767 1535.1217 1577.4353 2972.5064 2972.6285 2975.7146 2976.1524 2985.7238 2986.2654 3068.7105 3068.8137 3073.3721 3073.9658 3078.6501 3079.1377 3082.8661 3083.5957 3084.3146 3084.8719 3092.5343 3093.3779 3204.7007 3224.7323 3.2489 2.7669 3.7661 3.2167 2.9172 1.0143 1.0126 2.4439 2.7628 1.0458 1.0649 1.0516 1.1058 2.8458 2.5050 2.5552 2.3725 2.7252 2.8791 3.0027 2.9183 3.5359 2.7690 3.3935 3.4765 5.8817 1.2820 2.8826 2.8667 1.4365 4.1859 1.7523 1.7538 5.2040 1.7480 1.7549 1.1991 1.1990 1.3891 1.4210 1.3912 1.3884 1.3177 2.8951 2.9563 1.6823 2.8707 2.9001 2.9847 2.8722 3.1188 4.0250 3.4885 1.1870 1.1872 1.1935 1.2061 1.2048 1.2142 1.0497 1.0497 1.0475 1.0483 1.0481 1.0483 1.0508 1.0544 1.0647 1.0507 1.1746 1.0755 4.6851 6.0121 1.0345 1.0345 1.0349 1.0348 1.0355 1.0356 1.1000 1.1000 1.0999 1.0997 1.1011 1.1011 1.0994 1.0993 1.0997 1.0997 1.0996 1.0996 1.0931 1.1034 0.0028 0.0012 0.0255 0.0233 0.0345 0.0237 0.0244 0.0673 0.0996 0.0415 0.0424 0.0446 0.0475 0.1550 0.1583 0.1634 0.1626 0.2002 0.2753 0.3229 0.3251 0.5304 0.4907 0.7078 0.8951 1.5821 0.4802 1.1189 1.1322 0.6183 2.0662 0.8720 0.8731 2.5920 0.8986 0.9037 0.6337 0.6340 0.8346 0.8769 0.8589 0.8611 0.8244 2.0876 2.2114 1.3739 2.4476 2.4853 2.5903 2.5648 2.9667 3.8512 3.6339 1.3166 1.3174 1.3328 1.3492 1.3959 1.4079 1.3090 1.3100 1.3197 1.3216 1.3224 1.3280 1.3491 1.3554 1.3689 1.3514 1.5328 1.4071 6.5051 8.8142 5.3854 5.3860 5.3990 5.4004 5.4390 5.4410 6.1033 6.1036 6.1214 6.1225 6.1488 6.1508 6.1564 6.1588 6.1640 6.1660 6.1958 6.1995 6.6145 6.7605 0.0275 0.0000 3.2401 0.2436 0.0009 0.0000 0.0011 0.9660 0.0133 0.0315 0.0000 0.0113 0.0788 2.0097 0.0006 0.9856 0.2459 0.7703 0.9581 0.0000 1.2773 0.3199 0.2505 0.0226 0.0019 4.3309 62.6638 0.1578 5.3664 0.0192 1.6786 2.0103 1.5309 6.1735 1.1258 11.2132 0.0065 0.1674 16.7843 0.0324 0.0000 0.0057 6.6105 61.4752 2.8024 15.6053 0.0013 20.3387 11.4319 1.6674 45.1036 11.2098 0.7520 1.2219 34.9321 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