Gaussian 09 GINC-KIMIK2075 CBGUSER 000128583 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,5,6,4,8,3,2,1/E:(1,2)(3,4)(6,7)/CRV:9.3,12.1/rA:31O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s2s7;s5;s6;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27103.inp" -scrdir="/scratch/" chk=000128583.chk nprocshared=4 mem=3GB #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 000128583 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 8 4 5 6 7 13 14 9 15 16 10 17 18 8 19 20 21 11 22 23 12 24 25 26 27 28 29 30 31 1.2707 1.4816 1.3032 1.5341 1.5216 1.525 1.525 1.0981 1.0949 1.5269 1.1002 1.0949 1.5257 1.0981 1.0969 1.4862 1.0925 1.0939 1.0933 1.5203 1.095 1.0952 1.5202 1.0938 1.0917 1.0947 1.0947 1.0946 1.0948 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 4 4 5 3 3 3 7 7 13 3 3 3 9 9 15 3 3 3 10 10 17 4 4 4 8 8 19 2 2 7 5 5 5 11 11 22 6 6 6 12 12 24 9 9 9 26 26 27 10 10 10 29 29 30 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 8 8 4 5 6 5 6 6 7 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 8 19 20 19 20 20 7 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 122.8221 122.4579 114.7027 99.848 109.5442 107.4883 112.8609 113.3076 112.8145 105.1424 110.9321 113.3256 108.1823 111.9155 107.2803 111.4504 108.7774 113.4376 107.8872 111.0053 103.841 111.3322 110.6334 110.2802 109.0906 109.3501 106.0028 102.2701 112.4183 112.5902 110.8704 109.1106 109.3795 109.9208 124.3473 125.6647 111.4342 110.6626 110.9559 108.1046 108.3199 107.2109 111.3238 111.549 112.3791 106.1308 107.1634 107.9794 111.0078 111.0269 110.2796 108.3294 108.0384 108.0497 111.049 111.0115 110.3515 108.2864 108.0153 108.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 8 1 1 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 5 6 4 5 6 7 21 7 21 7 13 14 7 13 14 7 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 8 19 20 8 19 20 8 19 20 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 2 21 2 21 2 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 164.6856 45.9979 -76.9067 -16.793 -135.4807 101.6147 178.0531 0.8917 -0.4743 -177.6357 26.4078 -90.3114 148.9396 142.6183 25.899 -94.8499 -87.6022 155.6786 34.9297 171.8397 53.0146 -61.9963 61.5584 -57.2667 -172.2776 -68.4722 172.7026 57.6918 72.2346 -49.2478 -166.1962 -178.436 60.0817 -56.8668 -48.6329 -170.1153 72.9363 -27.3763 -146.3307 89.5843 91.2075 -27.7468 -151.8319 -150.8134 90.2322 -33.8529 -178.8582 60.8208 -58.0647 -59.5029 -179.8239 61.2907 53.6507 -66.6703 174.4443 -178.9003 62.7524 -58.6806 -56.5235 -174.8708 63.6962 58.9908 -59.3565 179.2105 17.7694 -165.1153 137.8097 -45.075 -101.6635 75.4518 -60.1687 60.3968 -179.8727 61.6463 -177.7882 -58.0577 177.5063 -61.9283 57.8022 -59.6484 60.8799 -179.3972 61.9088 -177.5629 -57.84 177.0992 -62.3725 57.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5886 LenP2D= 20164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.69D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00343 0.00435 0.00454 0.00498 0.00504 0.00516 0.01096 0.01482 0.02084 0.03306 0.03485 0.03614 0.03678 0.03694 0.03804 0.04351 0.04887 0.04894 0.04912 0.04922 0.05305 0.05551 0.05563 0.05598 0.05625 0.05930 0.06166 0.07363 0.08075 0.08226 0.08257 0.08270 0.08632 0.09039 0.09084 0.10269 0.12073 0.12135 0.12272 0.12674 0.12884 0.15750 0.15997 0.16000 0.16001 0.16013 0.16066 0.16260 0.17914 0.21655 0.21901 0.21953 0.22765 0.24769 0.25817 0.27189 0.28454 0.29614 0.29771 0.29888 0.30276 0.30379 0.30972 0.33543 0.33778 0.33898 0.33975 0.34019 0.34099 0.34205 0.34240 0.34251 0.34261 0.34272 0.34277 0.34282 0.34294 0.34329 0.34360 0.34503 0.34563 0.34705 0.35550 0.36156 0.62579 0.73925 RFO step: Lambda=-9.87240605D-08. 1 2 3 0.00132933 0.00000105 0.00000000 0.00000074 0.00000014 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.49676 2.95064 2.52298 2.94058 2.91628 2.94398 2.95401 2.08828 2.08409 2.91983 2.09601 2.08940 2.92224 2.09806 2.09591 2.84578 2.08881 2.09719 2.06059 2.91820 2.09329 2.09617 2.91765 2.09316 2.08708 2.09024 2.09044 2.08884 2.09250 2.09142 2.08866 2.10043 2.23431 1.94798 1.76523 1.87758 1.88293 1.99185 1.93836 1.98966 1.84935 1.91475 1.94912 1.91263 1.95557 1.88238 1.99099 1.88888 1.89587 1.90485 1.92613 1.85166 2.03694 1.88749 1.87465 1.90110 1.90462 1.85020 1.79683 1.95332 1.95070 1.95848 1.94577 1.86102 1.96558 2.09207 2.22532 1.95221 1.91862 1.91928 1.90529 1.90763 1.85837 1.94669 1.91413 1.90974 1.90737 1.92933 1.85429 1.93564 1.93772 1.94516 1.87688 1.88274 1.88304 1.94434 1.93891 1.93981 1.87851 1.88077 1.87859 2.89475 0.80110 -1.35268 -0.27721 -2.37087 1.75853 3.13999 0.01943 0.03167 -3.08889 0.39965 -1.66360 2.53350 2.40988 0.34664 -1.73944 -1.59494 2.62500 0.53892 -3.12298 1.03646 -0.96659 1.21692 -0.90682 -2.90988 -1.03590 3.12354 1.12048 1.15193 -0.99758 -2.98745 3.07156 0.92205 -1.06781 -0.93212 -3.08163 1.21169 -0.39195 -2.49870 1.69838 1.67270 -0.43404 -2.52015 -2.52169 1.65475 -0.43135 -3.07129 1.09231 -0.94829 -0.95639 -3.07597 1.16662 1.07195 -1.04763 -3.08823 -3.08187 1.08585 -0.94166 -0.93940 -3.05487 1.20081 1.07311 -1.04236 -3.06987 0.22891 -2.93568 2.33212 -0.83247 -1.86483 1.25377 -1.03499 1.05058 -3.13290 1.09226 -3.10535 -1.00565 3.11849 -1.07912 1.02058 -1.02400 1.07021 -3.12169 1.09539 -3.09358 -1.00230 3.13025 -1.05873 1.03256 0.00013 -0.00008 0.00006 0.00005 0.00004 0.00005 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 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 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00016 0.00007 0.00011 0.00008 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00006 0.00004 0.00002 0.00013 0.00003 0.00000 -0.00001 0.00004 0.00002 0.00002 0.00011 0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 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-0.00062 -0.00074 -0.00061 -0.00109 -0.00122 -0.00108 -0.00131 -0.00144 -0.00130 -0.00134 -0.00148 -0.00133 -0.00083 -0.00132 -0.00083 -0.00132 -0.00099 -0.00148 -0.00002 -0.00007 -0.00009 -0.00011 -0.00015 -0.00017 -0.00009 -0.00014 -0.00016 -0.00058 -0.00069 -0.00063 -0.00052 -0.00063 -0.00057 -0.00035 -0.00046 -0.00040 2.49684 2.95039 2.52306 2.94077 2.91645 2.94411 2.95414 2.08830 2.08406 2.91985 2.09598 2.08942 2.92219 2.09812 2.09598 2.84574 2.08885 2.09721 2.06060 2.91823 2.09328 2.09623 2.91773 2.09317 2.08713 2.09026 2.09046 2.08886 2.09251 2.09142 2.08866 2.10019 2.23441 1.94811 1.76551 1.87758 1.88288 1.99152 1.93839 1.98976 1.84953 1.91471 1.94898 1.91272 1.95553 1.88232 1.99092 1.88871 1.89584 1.90502 1.92600 1.85190 2.03712 1.88725 1.87466 1.90106 1.90477 1.85012 1.79701 1.95324 1.95075 1.95845 1.94576 1.86092 1.96567 2.09197 2.22532 1.95228 1.91843 1.91933 1.90545 1.90757 1.85833 1.94656 1.91415 1.90952 1.90753 1.92953 1.85426 1.93569 1.93768 1.94517 1.87683 1.88276 1.88304 1.94418 1.93882 1.93987 1.87855 1.88087 1.87865 2.89621 0.80280 -1.35108 -0.27589 -2.36931 1.76000 3.13951 0.01940 0.03135 -3.08875 0.39789 -1.66555 2.53173 2.40815 0.34471 -1.74119 -1.59680 2.62295 0.53705 -3.12272 1.03668 -0.96656 1.21701 -0.90678 -2.91002 -1.03565 3.12375 1.12051 1.15263 -0.99676 -2.98642 3.07259 0.92319 -1.06647 -0.93144 -3.08083 1.21269 -0.39030 -2.49707 1.70016 1.67446 -0.43232 -2.51827 -2.51996 1.65645 -0.42951 -3.07209 1.09139 -0.94908 -0.95733 -3.07703 1.16568 1.07133 -1.04837 -3.08884 -3.08296 1.08463 -0.94274 -0.94071 -3.05631 1.19951 1.07176 -1.04384 -3.07120 0.22808 -2.93700 2.33129 -0.83379 -1.86582 1.25228 -1.03502 1.05051 -3.13299 1.09215 -3.10550 -1.00582 3.11840 -1.07926 1.02042 -1.02458 1.06952 -3.12232 1.09487 -3.09421 -1.00287 3.12990 -1.05919 1.03216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000017 0.005666 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.101979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 8 4 5 6 7 13 14 9 15 16 10 17 18 8 19 20 21 11 22 23 12 24 25 26 27 28 29 30 31 1.3212 1.5614 1.3351 1.5561 1.5432 1.5579 1.5632 1.1051 1.1029 1.5451 1.1092 1.1057 1.5464 1.1102 1.1091 1.5059 1.1054 1.1098 1.0904 1.5442 1.1077 1.1092 1.544 1.1077 1.1044 1.1061 1.1062 1.1054 1.1073 1.1067 1.1053 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 3 2 2 2 4 4 5 3 3 3 7 7 13 3 3 3 9 9 15 3 3 3 10 10 17 4 4 4 8 8 19 2 2 7 5 5 5 11 11 22 6 6 6 12 12 24 9 9 9 26 26 27 10 10 10 29 29 30 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 8 8 4 5 6 5 6 6 7 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 8 19 20 19 20 20 7 21 21 11 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 120.3457 128.0166 111.6108 101.1402 107.5772 107.884 114.1246 111.0597 113.999 105.9602 109.7071 111.6761 109.5854 112.0459 107.8524 114.0753 108.2246 108.6251 109.1401 110.3589 106.0925 116.7083 108.145 107.4096 108.9248 109.1266 106.0088 102.9505 111.917 111.7669 112.2127 111.4843 106.6289 112.6192 119.8666 127.5014 111.8537 109.9289 109.9666 109.1652 109.2992 106.4765 111.5372 109.6713 109.42 109.2844 110.5427 106.2431 110.9039 111.0231 111.4495 107.537 107.8729 107.8901 111.4023 111.0915 111.1429 107.6304 107.7604 107.6352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 8 8 8 1 1 3 3 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 3 3 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 5 6 4 5 6 7 21 7 21 7 13 14 7 13 14 7 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 8 19 20 8 19 20 8 19 20 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 2 21 2 21 2 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 165.8572 45.8999 -77.503 -15.8832 -135.8406 100.7566 179.9079 1.1132 1.8145 -176.9802 22.8981 -95.317 145.1591 138.0762 19.8612 -99.6628 -91.3833 150.4016 30.8777 -178.9333 59.385 -55.3816 69.7245 -51.9571 -166.7237 -59.3527 178.9657 64.199 66.0008 -57.1571 -171.1681 175.9877 52.8298 -61.1812 -53.4063 -176.5643 69.4247 -22.4573 -143.1648 97.3102 95.8386 -24.8689 -144.3939 -144.4822 94.8103 -24.7147 -175.9721 62.5847 -54.3327 -54.7971 -176.2402 66.8423 61.4183 -60.0249 -176.9423 -176.5782 62.2145 -53.9532 -53.8236 -175.0309 68.8014 61.4844 -59.7229 -175.8906 13.1157 -168.2019 133.6206 -47.6969 -106.8469 71.8355 -59.3008 60.194 -179.5021 62.5821 -177.9232 -57.6192 178.6763 -61.8289 58.475 -58.6708 61.3185 -178.8597 62.7614 -177.2492 -57.4274 179.3499 -60.6608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,5,6,4,8,3,2,1/E:(1,2)(3,4)(6,7)/CRV:9.3,12.1/rA:31O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s2s7;s5;s6;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.270737 0.000000 2.418904 1.481643 0.000000 3.529438 2.307848 1.534077 0.000000 2.872031 2.453369 1.521623 2.546066 0.000000 3.076106 2.424669 1.525030 2.555474 2.537836 0.000000 3.507714 2.286177 2.429277 1.525038 3.712358 3.222837 0.000000 2.256199 1.303155 2.346761 2.344723 3.508047 3.222360 1.486154 0.000000 4.367126 3.812002 2.519099 3.043858 1.526853 3.108922 4.504726 4.714350 0.000000 3.045852 3.027939 2.519218 3.902323 2.912310 1.525739 4.518785 4.105813 3.589769 0.000000 5.273544 4.965840 3.870315 4.431781 2.517738 4.491170 5.864736 5.939464 1.520269 4.634817 0.000000 4.370292 4.368414 3.870475 5.070424 4.355083 2.515138 5.579271 5.283775 4.758693 1.520239 5.758744 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0.51750 0.26241 0.51753 0.26892 0.51708 0.24980 0.51698 0.24715 0.50665 0.21772 0.52152 0.25873 0.52220 0.25320 0.52235 0.26944 0.51434 0.21040 0.51532 0.26727 0.51529 0.27089 0.51584 0.26595 0.51674 0.28053 0.51614 0.27286 0.51584 0.26248 -0.3270 -1.5727 3.3945 3.7554 -71.1759 -74.4936 -81.6601 -2.1274 4.0583 1.1186 4.6007 1.2829 -5.8836 -2.1274 4.0583 1.1186 41.7932 -12.2534 6.7031 10.5320 -4.9554 -0.4134 -0.3590 -5.9455 -5.1860 4.0668 -1438.3702 -1245.1621 -486.2305 -26.7114 -32.7649 -3.2718 -25.6947 1.5226 -2.1071 -455.1686 -327.4679 -284.3282 -6.0346 4.1655 -7.3084 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,5,6,4,8,3,2,1/E:(1,2)(3,4)(6,7)/CRV:9.3,12.1/rA:31O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s2s7;s5;s6;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.321229 0.000000 2.503626 1.561409 0.000000 3.661414 2.407964 1.556086 0.000000 2.896981 2.504978 1.543229 2.601148 0.000000 3.177459 2.521709 1.557888 2.567227 2.600814 0.000000 3.654013 2.365763 2.490521 1.563195 3.773518 3.310391 0.000000 2.387672 1.335103 2.399176 2.401355 3.559690 3.291578 1.505921 0.000000 4.387164 3.924419 2.591203 3.242220 1.545110 3.138293 4.713217 4.864570 0.000000 3.162238 3.148428 2.642696 3.990851 3.141905 1.546383 4.619069 4.187642 3.696139 0.000000 5.272908 5.059511 3.953233 4.601487 2.558983 4.587513 6.032387 6.060921 1.544244 4.862061 0.000000 4.534549 4.498864 3.988046 5.113450 4.598443 2.555007 5.638716 5.347346 4.880873 1.543955 6.038335 0.000000 4.088962 2.949478 2.191419 1.105071 2.619304 3.466847 2.196105 2.950715 3.144033 4.782960 4.253505 6.014322 0.000000 4.557471 3.332471 2.214821 1.102854 3.201318 2.640673 2.225769 3.316407 3.381360 4.170409 4.819547 5.041961 1.784576 0.000000 3.095668 2.702902 2.163892 2.768399 1.109160 3.535955 3.792780 3.551286 2.177480 4.157588 2.754812 5.649462 2.386952 3.557531 0.000000 2.533599 2.673625 2.166549 3.524767 1.105661 2.868107 4.486310 3.937319 2.190555 2.832786 2.824927 4.327433 3.651689 4.151619 1.769911 0.000000 3.489478 2.701859 2.176455 2.726895 3.532376 1.110246 2.985491 3.068625 4.155438 2.176603 5.642169 2.738965 3.791533 2.710871 4.329217 3.834263 0.000000 4.197085 3.471199 2.165893 2.782846 2.897617 1.109108 3.824607 4.147878 2.857294 2.178383 4.339754 2.803065 3.584088 2.448134 3.871417 3.341874 1.772557 0.000000 4.423097 3.201006 3.394601 2.226049 4.460939 4.369084 1.105353 2.179030 5.348654 5.691908 6.548327 6.739756 2.388090 2.825448 4.237149 5.244667 4.076039 4.797216 0.000000 4.266717 3.034425 3.076613 2.227520 4.525685 3.397510 1.109784 2.173383 5.335074 4.719092 6.762388 5.464641 3.064459 2.428773 4.730931 5.191768 2.740121 3.841176 1.776378 0.000000 2.693600 2.102727 3.429445 3.464109 4.484949 4.220509 2.335842 1.090420 5.871277 4.919569 6.989395 6.010042 3.923306 4.359969 4.380620 4.715052 3.890993 5.147362 2.701794 2.809732 0.000000 4.664310 4.267146 2.869207 3.687850 2.186591 2.821264 5.118302 5.265967 1.107719 3.153968 2.175978 4.099374 3.870992 3.616175 3.096382 2.530640 3.872021 2.330340 5.895054 5.550272 6.280112 0.000000 4.972894 4.242946 2.806980 2.885507 2.188218 3.423262 4.441749 4.925927 1.109248 4.338747 2.178849 5.422691 2.645412 2.802337 2.560979 3.106321 4.275230 2.952505 4.945311 5.026999 5.981177 1.776081 0.000000 3.474116 3.611676 2.921088 4.354665 2.840682 2.184345 5.234390 4.806772 3.155191 1.107650 4.078489 2.177217 4.951032 4.551568 3.890688 2.341692 3.093339 2.508849 6.246392 5.494670 5.582881 2.539488 3.993633 0.000000 2.428062 2.773723 2.854397 4.270858 3.383381 2.178712 4.612505 3.838877 4.299746 1.104436 5.363569 2.190960 5.037189 4.680386 4.231914 2.875652 2.562501 3.089510 5.660858 4.777749 4.374687 3.963510 4.999684 1.769472 0.000000 5.129832 5.193993 4.282217 5.219581 2.816327 4.800896 6.548291 6.339055 2.197058 4.727278 1.106105 5.895390 4.982370 5.536803 3.092691 2.631397 5.896391 4.699368 7.145264 7.277429 7.188734 2.543341 3.105174 3.799704 5.118138 0.000000 5.423761 5.183721 4.247715 4.690548 2.825269 5.184259 6.039338 6.067786 2.198649 5.596676 1.106213 6.889408 4.104816 5.044143 2.563904 3.199606 6.175267 5.040833 6.388157 6.891507 6.938276 3.103592 2.543031 4.901291 5.967402 1.784535 0.000000 6.302771 6.023873 4.783877 5.293906 3.526225 5.232036 6.801627 6.983045 2.203391 5.518636 1.105367 6.515043 4.945022 5.313779 3.781998 3.835082 6.274585 4.773706 7.300527 7.455553 7.955333 2.519150 2.527381 4.700915 6.157259 1.787676 1.787959 0.000000 5.334163 5.125623 4.306022 5.261611 4.834268 2.813997 5.977192 5.936633 4.773268 2.204010 5.926590 1.107305 6.128540 4.974586 5.927362 4.717203 3.069740 2.607387 7.049333 5.758431 6.711636 3.845634 5.200962 2.554035 3.117635 5.888074 6.856358 6.226640 0.000000 4.719545 4.584781 4.281253 5.220909 5.188502 2.830055 5.465765 5.198910 5.617569 2.199653 6.892284 1.106734 6.226847 5.126150 6.174036 5.011689 2.556476 3.197670 6.562273 5.105036 5.755465 4.924038 6.035753 3.105317 2.552875 6.825059 7.673868 7.407937 1.786989 0.000000 4.968539 5.193380 4.827509 6.080236 5.239370 3.521138 6.589702 6.132900 5.529903 2.199198 6.503026 1.105272 6.931749 6.083496 6.277817 4.761420 3.769910 3.807945 7.690910 6.463111 6.704693 4.718457 6.205978 2.514784 2.543409 6.182918 7.389663 6.970242 1.787290 1.785402 0.000000 0.8848256 0.7480886 0.5418267 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5849 LenP2D= 19964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.07D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.295817718600 -521.407503487826 -0.111685769226 -521.379323301450 0.028180186376 -521.052444776387 0.326878525063 -521.052467040794 -0.000022264407 -521.342381257638 -0.289914216844 -521.498199159147 -0.155817901509 -521.632372766973 -0.134173607826 -521.567055987759 0.065316779214 -521.658250580798 -0.091194593039 -521.661969999535 -0.003719418736 -521.662146863745 -0.000176864210 -521.662150722682 -0.000003858938 -521.662153393680 -0.000002670998 -521.662153412094 -0.000000018413 -521.662153412811 -0.000000000717 -521.662153412889 -0.000000000078 -521.662153412900 -0.000000000011 -521.662153413 18 5.200025400888e+02 -2.774149322358e+03 9.523525333448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28641452e-01 -6.18761331e-01 1.33551313e+00 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 8 7 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 -0.022230458 0.030974253 -0.056812743 0.019971106 -0.002520433 -0.009883786 -0.009718648 -0.010422225 0.010598660 -0.006203887 -0.007624280 0.013545836 -0.002269430 -0.012125334 -0.002437720 -0.004844212 0.006676768 -0.003441661 0.013945947 -0.003847153 0.000847759 0.030944747 -0.016786299 0.021535135 -0.003892625 0.002201014 -0.002638062 -0.004408737 0.016135834 0.004497487 -0.005103750 -0.002277600 0.000475041 -0.001053558 0.005861384 0.003050954 -0.003570082 -0.003525600 -0.002899955 -0.003731577 0.001291638 0.004191086 0.003801126 -0.005699821 -0.002067930 0.000323721 0.006478332 -0.000397770 0.006656322 0.001115802 0.002205369 -0.004439467 -0.002629896 0.004514976 0.004654496 -0.005555455 0.006095017 0.004082917 0.002255270 0.011376227 -0.006818029 0.003087641 -0.002836772 -0.000567925 0.006654282 0.005594015 0.004437085 -0.003681958 0.005718375 -0.004379082 -0.006478116 -0.003909545 0.004984545 -0.006665464 -0.006760401 -0.003112116 0.003897425 -0.005308675 0.000902906 -0.005634679 -0.004758596 -0.006720094 -0.002650583 0.002698365 -0.004416900 0.001081293 0.007086076 0.005657552 0.004478224 0.003208388 -0.002881891 0.005935736 -0.003085153 0.056812743 0.010151462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.682357249449 -521.682369461941 -0.000012212492 -521.682369224318 0.000000237623 -521.682369488536 -0.000000264218 -521.682369511344 -0.000000022807 -521.682369512230 -0.000000000886 -521.682369512258 -0.000000000028 -521.682369512263 -0.000000000005 -521.682369512 8 5.189718150853e+02 -2.736640956210e+03 9.343083362195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 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 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 -18.730438 -14.104700 -9.949568 -9.929146 -9.917754 -9.909282 -9.897428 -9.895592 -9.890067 -9.882854 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13271 0.85897 0.97555 0.96308 1.31569 1.08892 0.89397 0.48040 0.39499 0.25656 1.15955 0.83067 0.87242 0.65271 1.02146 0.99164 0.95335 0.12434 0.29325 0.08193 1.17450 0.81377 0.73670 0.53007 0.82225 0.88664 0.80385 -0.05569 -0.04124 -0.10415 1.17428 0.81418 0.72208 0.66840 0.84621 0.90719 0.91212 0.09650 0.19560 0.21163 1.17427 0.81416 0.72257 0.66080 0.85767 0.91768 0.89435 0.07378 0.21428 0.15565 1.17431 0.81415 0.72367 0.64952 0.91454 0.85690 0.88409 0.18560 0.05834 0.17002 1.17426 0.81429 0.72578 0.63366 0.87518 0.92157 0.87850 0.10966 0.23521 0.10576 1.17432 0.81436 0.75882 0.45687 0.86539 0.83915 0.88764 0.09756 0.19143 0.12288 1.17429 0.81427 0.72249 0.61804 0.86121 0.90918 0.88476 0.06782 0.17195 0.15045 1.17427 0.81427 0.72221 0.62026 0.91804 0.84793 0.89726 0.19363 0.05023 0.14595 1.17426 0.81436 0.72422 0.69214 0.89006 0.90695 0.90340 0.17669 0.21373 0.20002 1.17426 0.81435 0.72371 0.69209 0.91453 0.88222 0.90242 0.23070 0.16157 0.20676 0.51451 0.24924 0.51452 0.25331 0.51276 0.28818 0.50971 0.23913 0.51327 0.28098 0.51327 0.28415 0.51127 0.25743 0.50990 0.26166 0.50856 0.22093 0.51581 0.27258 0.51596 0.27572 0.51564 0.28475 0.50936 0.23262 0.51043 0.27250 0.51080 0.27792 0.51118 0.27284 0.51121 0.28595 0.51094 0.27954 0.51096 0.26786 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 O N 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 -0.360841 0.018680 0.433297 -0.548202 -0.485208 -0.431139 -0.473875 -0.208408 -0.374463 -0.384056 -0.695830 -0.702609 0.236255 0.232165 0.199059 0.251158 0.205742 0.202580 0.231303 0.228432 0.270507 0.211615 0.208322 0.199614 0.258017 0.217071 0.211281 0.215983 0.202844 0.209523 0.221185 0.00000 1.25403278e-02 -5.95671406e-01 1.43210828e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0319 -1.5140 3.6401 3.9425 -70.2471 -74.3437 -82.3592 -2.1695 4.0013 0.9753 5.4029 1.3063 -6.7092 -2.1695 4.0013 0.9753 44.5768 -9.1822 13.4165 10.6380 -5.2411 0.0137 1.7830 -5.6280 -3.0289 2.3697 -1479.9861 -1297.2216 -533.3790 -37.1239 -33.7792 -23.1508 -42.6262 2.3666 -22.9420 -474.2741 -337.8525 -304.2472 -13.2144 2.5510 -12.2642 0 -521.6823695 8.513E-9 3.505E-5 4.0169396,0.9711773,-4.9881169,-1.6130031,2.9748625,0.7250913 C01 [X(C10H19N1O1)] 0.0125403 -0.5956714 1.4321083 @ -0.000047738 0.000082112 -0.000107097 -0.000049421 -0.000059608 0.000143461 0.000072342 0.000049510 -0.000102071 -0.000002687 -0.000042774 0.000068153 -0.000035118 -0.000078417 -0.000046882 -0.000040671 0.000060357 -0.000025421 -0.000008030 0.000004415 -0.000061312 0.000069309 -0.000041024 0.000043999 -0.000023812 0.000009705 -0.000017258 -0.000019175 0.000040614 0.000028419 -0.000001776 0.000001881 0.000017844 -0.000011197 0.000026952 0.000017251 -0.000005079 -0.000006091 -0.000013843 0.000011997 0.000009326 -0.000020171 0.000016536 0.000013309 0.000026530 -0.000007265 0.000020931 0.000006327 0.000021829 -0.000006795 0.000002867 0.000010102 -0.000012881 0.000030897 0.000005927 0.000000435 -0.000000667 0.000016978 0.000003518 0.000011220 -0.000015847 0.000023588 -0.000025368 0.000027902 -0.000000187 0.000004100 -0.000000052 -0.000015556 0.000017857 -0.000001610 -0.000016218 -0.000003156 0.000012063 -0.000023541 -0.000011902 -0.000004193 -0.000001366 -0.000003294 0.000004505 -0.000001964 -0.000004676 0.000001331 -0.000007000 0.000006675 -0.000001295 -0.000018511 0.000002900 0.000001947 -0.000014170 0.000003973 0.000002196 -0.000000549 0.000010646 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,5,6,4,8,3,2,1/E:(1,2)(3,4)(6,7)/CRV:9.3,12.1/rA:31O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s2s7;s5;s6;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000128583 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,5,6,4,8,3,2,1/E:(1,2)(3,4)(6,7)/CRV:9.3,12.1/rA:31O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s2s7;s5;s6;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27683.inp" -scrdir="/scratch/" chk=000128583-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 000128583 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000262 0.000081 0.027084 0.009202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.757985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.6784419864 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,5,6,4,8,3,2,1/E:(1,2)(3,4)(6,7)/CRV:9.3,12.1/rA:31O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s2s7;s5;s6;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.321229 0.000000 2.503626 1.561409 0.000000 3.661414 2.407963 1.556086 0.000000 2.896982 2.504978 1.543229 2.601148 0.000000 3.177459 2.521709 1.557888 2.567226 2.600814 0.000000 3.654013 2.365763 2.490521 1.563195 3.773519 3.310391 0.000000 2.387671 1.335102 2.399176 2.401355 3.559690 3.291578 1.505921 0.000000 4.387163 3.924419 2.591203 3.242219 1.545109 3.138293 4.713217 4.864569 0.000000 3.162239 3.148429 2.642696 3.990851 3.141905 1.546384 4.619070 4.187642 3.696139 0.000000 5.272908 5.059511 3.953233 4.601487 2.558982 4.587513 6.032387 6.060921 1.544244 4.862061 0.000000 4.534549 4.498864 3.988046 5.113450 4.598443 2.555007 5.638716 5.347346 4.880873 1.543955 6.038335 0.000000 4.088961 2.949478 2.191419 1.105071 2.619304 3.466846 2.196104 2.950714 3.144033 4.782961 4.253505 6.014322 0.000000 4.557471 3.332470 2.214821 1.102854 3.201319 2.640672 2.225769 3.316407 3.381360 4.170408 4.819547 5.041961 1.784576 0.000000 3.095668 2.702902 2.163892 2.768398 1.109159 3.535954 3.792779 3.551285 2.177480 4.157588 2.754812 5.649462 2.386952 3.557530 0.000000 2.533599 2.673625 2.166548 3.524767 1.105661 2.868107 4.486310 3.937319 2.190554 2.832786 2.824927 4.327433 3.651689 4.151619 1.769910 0.000000 3.489478 2.701860 2.176455 2.726895 3.532377 1.110245 2.985492 3.068625 4.155438 2.176603 5.642169 2.738965 3.791532 2.710870 4.329216 3.834263 0.000000 4.197085 3.471199 2.165893 2.782846 2.897618 1.109108 3.824607 4.147878 2.857294 2.178383 4.339754 2.803065 3.584088 2.448133 3.871417 3.341874 1.772557 0.000000 4.423097 3.201005 3.394601 2.226049 4.460939 4.369083 1.105352 2.179030 5.348654 5.691908 6.548326 6.739756 2.388089 2.825448 4.237148 5.244666 4.076038 4.797216 0.000000 4.266716 3.034424 3.076613 2.227520 4.525685 3.397510 1.109784 2.173383 5.335074 4.719092 6.762388 5.464641 3.064459 2.428773 4.730930 5.191768 2.740121 3.841175 1.776378 0.000000 2.693599 2.102727 3.429445 3.464110 4.484950 4.220510 2.335842 1.090420 5.871277 4.919569 6.989396 6.010042 3.923306 4.359969 4.380620 4.715052 3.890993 5.147363 2.701794 2.809733 0.000000 4.664310 4.267146 2.869207 3.687850 2.186591 2.821264 5.118301 5.265966 1.107719 3.153968 2.175978 4.099375 3.870991 3.616174 3.096381 2.530640 3.872021 2.330340 5.895053 5.550272 6.280112 0.000000 4.972894 4.242946 2.806980 2.885507 2.188218 3.423261 4.441749 4.925927 1.109248 4.338747 2.178849 5.422691 2.645412 2.802337 2.560979 3.106322 4.275230 2.952505 4.945311 5.026999 5.981177 1.776081 0.000000 3.474117 3.611677 2.921089 4.354665 2.840682 2.184346 5.234390 4.806773 3.155191 1.107651 4.078489 2.177217 4.951032 4.551568 3.890688 2.341693 3.093340 2.508850 6.246392 5.494670 5.582882 2.539489 3.993633 0.000000 2.428062 2.773723 2.854398 4.270858 3.383382 2.178713 4.612506 3.838877 4.299746 1.104437 5.363569 2.190960 5.037189 4.680386 4.231913 2.875653 2.562502 3.089511 5.660858 4.777749 4.374688 3.963510 4.999684 1.769472 0.000000 5.129832 5.193993 4.282216 5.219580 2.816327 4.800896 6.548290 6.339055 2.197058 4.727278 1.106105 5.895390 4.982370 5.536802 3.092691 2.631397 5.896391 4.699368 7.145263 7.277429 7.188734 2.543341 3.105174 3.799704 5.118138 0.000000 5.423761 5.183721 4.247715 4.690548 2.825269 5.184259 6.039338 6.067786 2.198648 5.596676 1.106213 6.889408 4.104816 5.044143 2.563904 3.199606 6.175267 5.040833 6.388157 6.891507 6.938276 3.103591 2.543031 4.901291 5.967402 1.784535 0.000000 6.302771 6.023873 4.783877 5.293905 3.526225 5.232035 6.801626 6.983045 2.203391 5.518636 1.105367 6.515043 4.945022 5.313779 3.781998 3.835082 6.274584 4.773706 7.300527 7.455552 7.955332 2.519150 2.527381 4.700915 6.157259 1.787676 1.787959 0.000000 5.334164 5.125624 4.306022 5.261612 4.834269 2.813998 5.977193 5.936633 4.773268 2.204010 5.926590 1.107306 6.128540 4.974585 5.927361 4.717203 3.069740 2.607388 7.049333 5.758432 6.711637 3.845635 5.200962 2.554036 3.117636 5.888074 6.856358 6.226640 0.000000 4.719545 4.584781 4.281252 5.220909 5.188502 2.830055 5.465765 5.198910 5.617569 2.199653 6.892284 1.106734 6.226847 5.126149 6.174035 5.011689 2.556476 3.197669 6.562272 5.105035 5.755465 4.924038 6.035753 3.105317 2.552876 6.825059 7.673868 7.407936 1.786990 0.000000 4.968538 5.193380 4.827509 6.080235 5.239370 3.521138 6.589702 6.132900 5.529903 2.199197 6.503025 1.105272 6.931749 6.083495 6.277817 4.761420 3.769910 3.807945 7.690910 6.463111 6.704693 4.718457 6.205977 2.514783 2.543409 6.182917 7.389663 6.970242 1.787290 1.785403 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,9,10,7,5,6,4,8,3,2,1/E:(1,2)(3,4)(6,7)/CRV:9.3,12.1/rA:31O1NCCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s2s7;s5;s6;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8848256 0.7480886 0.5418267 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= 6105 NPrTT= 30199 LenC2= 5849 LenP2D= 19964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.07D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.331930180697 -521.424778857772 -0.092848677074 -521.353241070480 0.071537787292 -521.072105279519 0.281135790961 -521.072146359136 -0.000041079616 -521.353396001526 -0.281249642391 -521.509026588760 -0.155630587233 -521.641043011429 -0.132016422669 -521.593599296519 0.047443714910 -521.675585676004 -0.081986379485 -521.681828600297 -0.006242924293 -521.682392113184 -0.000563512887 -521.682405424963 -0.000013311779 -521.682412343064 -0.000006918101 -521.682412496463 -0.000000153399 -521.682412505136 -0.000000008672 -521.682412505250 -0.000000000115 -521.682412505259 -0.000000000009 -521.682412505 18 5.189715676510e+02 -2.736640423606e+03 9.343080014632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914397. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.75D+02 8.97D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 1.10D+02 3.19D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 2.20D-01 5.40D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 4.37D-05 5.34D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 2.21D-09 5.01D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 1.06D-13 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 413 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.647 8.393 114.879 6.084 7.837 109.142 213.043 33.649 183.936 37.532 39.886 229.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1417.400S Sun Jul 2 13:23:54 2017 -18.73045 -14.10472 -9.94956 -9.92916 -9.91776 -9.90928 -9.89743 -9.89559 -9.89007 -9.88286 -9.88201 -9.87764 -0.98475 -0.81118 -0.73842 -0.70032 -0.68346 -0.66705 -0.61023 -0.59588 -0.55498 -0.52680 -0.51923 -0.47363 -0.44103 -0.43664 -0.42169 -0.40996 -0.39097 -0.38094 -0.37251 -0.36440 -0.35402 -0.35228 -0.34206 -0.32781 -0.32532 -0.32259 -0.31484 -0.30236 -0.29028 -0.28633 -0.28112 -0.27225 -0.27055 -0.18140 -0.17433 -0.04940 0.06761 0.07320 0.08436 0.08969 0.09746 0.10126 0.10717 0.11458 0.11854 0.13588 0.14015 0.14321 0.15302 0.15972 0.16219 0.17222 0.17442 0.17801 0.18004 0.18183 0.18764 0.19430 0.20942 0.21103 0.22052 0.22535 0.22928 0.23857 0.24613 0.26191 0.26519 0.26675 0.27611 0.28450 0.29659 0.30761 0.31666 0.31855 0.32423 0.33734 0.35044 0.35338 0.36145 0.37209 0.40192 0.40692 0.41550 0.42847 0.43379 0.45324 0.47081 0.48170 0.48781 0.49803 0.50747 0.53080 0.57035 0.57748 0.60041 0.63130 0.65246 0.68497 0.73187 0.74222 0.78334 0.82974 0.84567 0.87358 0.88163 0.90749 0.91849 0.93608 0.94976 0.96672 1.00186 1.00938 1.03334 1.05403 1.05729 1.07580 1.08707 1.08986 1.10011 1.13106 1.15820 1.16573 1.17905 1.20539 1.21589 1.22858 1.24388 1.27755 1.30405 1.39660 1.42203 1.44516 1.48781 1.73055 22.43953 22.50917 22.55706 22.57927 22.61097 22.65093 22.66544 22.67619 22.68585 22.69351 31.42571 41.57391 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 O N 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 -0.360851 0.018779 0.433343 -0.548166 -0.485033 -0.431336 -0.473910 -0.208508 -0.374721 -0.384131 -0.695703 -0.702578 0.236250 0.232145 0.199064 0.251125 0.205775 0.202578 0.231321 0.228456 0.270579 0.211658 0.208382 0.199612 0.258059 0.217039 0.211259 0.215965 0.202841 0.209524 0.221185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.360851 0.018779 0.433343 -0.079771 -0.034844 -0.022983 -0.014132 0.062071 0.045318 0.073539 -0.051440 -0.069029 0.00000 4.05109271e-02 -5.05106242e-01 -1.46596228e+00 1.28647442e+02 8.39306733e+00 1.14878525e+02 6.08438274e+00 7.83735156e+00 1.09141634e+02 -9.7457 0.0000 0.0004 0.0006 8.2970 12.9235 59.0951 70.8311 77.5019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.0403 70.8154 77.4444 109.7451 113.3726 133.2817 186.1516 226.1373 229.7001 233.7875 266.3217 289.8679 308.2324 324.3416 355.1376 428.4955 529.8227 595.7728 627.4133 671.5949 715.2152 743.1871 750.1642 751.8916 795.5298 849.5442 868.8977 896.3121 899.8024 931.7287 953.3676 975.1392 1009.2687 1042.7397 1048.4983 1054.9746 1089.3521 1104.4936 1115.7004 1132.7970 1176.0113 1189.9131 1207.6858 1220.3993 1240.5219 1254.6839 1273.3309 1280.6107 1288.2723 1295.4213 1309.4282 1312.9827 1329.9350 1355.1101 1359.4772 1391.1045 1391.4567 1455.5378 1464.2333 1472.6700 1473.1207 1476.2856 1476.9508 1478.4709 1479.9462 1487.7536 1494.0005 1552.6991 2960.3223 2962.2444 2968.1158 2969.0570 2975.1891 2980.4892 2990.6716 3007.1824 3010.5612 3016.0461 3031.8471 3045.9807 3052.2752 3072.1301 3072.6998 3074.9042 3075.1935 3078.1778 3207.0998 3.0773 2.8135 1.8710 1.6086 2.9257 3.0106 2.5643 1.3601 1.4017 1.7581 2.1161 4.3224 2.9764 2.3623 3.1479 2.6151 4.0158 3.8744 3.2286 3.5797 2.1158 1.2195 1.3777 1.4324 1.6107 1.4785 1.4525 1.6496 1.7935 2.2613 2.0122 1.7382 1.8217 2.3314 1.8348 2.3290 2.0694 1.5645 1.7569 1.7764 1.7263 2.5381 2.5446 1.9746 1.3909 1.5034 1.4306 1.2166 1.2857 1.2837 1.2859 1.5087 1.6964 1.5147 1.6084 1.2137 1.2112 1.0811 1.0922 1.0745 1.0600 1.0440 1.0659 1.0467 1.0759 1.0802 1.0919 6.3781 1.0599 1.0664 1.0570 1.0385 1.0371 1.0647 1.0661 1.0779 1.0837 1.0963 1.0909 1.0984 1.0984 1.1003 1.0993 1.0996 1.1010 1.1033 1.0947 0.0063 0.0083 0.0066 0.0114 0.0222 0.0315 0.0524 0.0410 0.0436 0.0566 0.0884 0.2140 0.1666 0.1464 0.2339 0.2829 0.6642 0.8102 0.7488 0.9513 0.6377 0.3968 0.4568 0.4771 0.6006 0.6287 0.6461 0.7808 0.8556 1.1566 1.0776 0.9738 1.0933 1.4935 1.1884 1.5273 1.4469 1.1245 1.2885 1.3431 1.4067 2.1174 2.1867 1.7327 1.2611 1.3945 1.3666 1.1755 1.2572 1.2692 1.2990 1.5324 1.7678 1.6388 1.7514 1.3838 1.3817 1.3495 1.3797 1.3730 1.3552 1.3405 1.3700 1.3481 1.3885 1.4087 1.4359 9.0598 5.4726 5.5132 5.4863 5.3935 5.4087 5.5724 5.6180 5.7433 5.7870 5.8754 5.9080 6.0044 6.0293 6.1184 6.1153 6.1256 6.1346 6.1592 6.6337 0.0145 1.5954 1.1199 0.1268 2.5470 3.4350 0.6417 0.3135 0.1680 0.1809 0.1308 4.0470 3.7172 0.3796 1.7183 0.6124 3.7629 8.9587 5.8394 7.8113 8.0037 3.5901 37.1147 9.6738 0.0405 1.3772 1.6321 4.2689 7.4826 2.2749 0.6827 6.1668 4.3637 1.0699 4.1747 0.5650 2.9565 0.3758 6.9732 12.7896 14.7982 25.3068 12.7376 12.7672 2.1232 1.4705 22.2677 0.8419 5.9271 1.6879 4.0416 0.5984 6.8628 2.0889 1.3017 16.0019 5.0876 4.9418 5.4953 3.8926 4.2350 10.9421 11.9516 10.6818 3.5243 22.9323 3.7342 71.6971 2.6627 51.6892 17.4957 62.0496 29.6089 28.3713 25.4836 3.7739 48.9008 11.6614 33.7814 3.9652 9.5968 21.2048 96.7285 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