Gaussian 09 GINC-KIMIK2034 CBGUSER 000024838 EM64L-G09RevD.01 28-Apr-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 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,11,8,9,5,3,4,7,6,10,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s5;s6;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3080.inp" -scrdir="/scratch/" chk=000024838.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 000024838 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 7 10 10 4 5 14 15 7 16 17 8 18 19 9 10 11 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 1.421 1.3699 1.2243 1.5279 1.5313 1.0972 1.0972 1.523 1.0971 1.0971 1.5291 1.0973 1.0971 1.5356 1.5193 1.5261 1.0975 1.0963 1.0964 1.5214 1.0962 1.096 1.5234 1.0971 1.0966 1.0957 1.095 1.0957 1.0945 1.0946 1.0947 1.0946 1.0948 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 4 4 5 5 14 3 3 3 7 7 16 3 3 3 8 8 18 9 9 9 10 10 11 1 1 1 4 4 21 5 5 5 12 12 23 6 6 6 13 13 25 1 1 2 6 6 6 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 10 11 20 11 20 20 4 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 2 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.8825 113.4366 109.2845 109.1977 108.9274 109.0299 106.7478 111.5218 110.21 110.1709 109.3688 109.5106 105.8994 113.4262 108.8264 109.1455 109.306 109.1881 106.7311 111.4868 110.8858 108.8837 108.3491 108.9709 108.1896 108.8651 109.4544 109.3859 110.0158 109.9854 109.1195 111.3607 109.791 109.7842 109.1218 109.4267 107.2629 112.5571 110.2456 109.4241 108.6299 108.8158 107.0029 125.4738 109.9382 124.5759 111.5213 110.8225 110.8031 108.0613 107.4891 107.9943 110.2309 110.9866 111.0247 108.0971 108.0688 108.3272 110.966 110.0285 111.6145 108.0055 108.4181 107.6777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 10 10 10 11 11 11 20 20 20 9 9 11 11 20 20 9 9 9 10 10 10 20 20 20 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 21 22 2 6 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 179.9956 -59.7192 59.7886 0.0003 -178.7795 -178.6553 -56.9827 59.5192 -56.9043 64.7683 -178.7298 59.5251 -178.8023 -62.3004 -178.9835 59.119 -57.0056 59.0664 -62.8311 -178.9557 -57.0703 -178.9678 64.9076 -179.3594 60.7027 -59.5236 58.4821 -61.4559 178.3179 -57.1528 -177.0908 62.683 -177.034 -56.0661 61.6189 -55.4042 65.5638 -176.7513 61.0119 -178.0201 -60.3352 -60.357 61.1029 178.5254 178.8246 -59.7155 57.707 59.9009 -178.6392 -61.2168 118.2283 -60.5648 -119.4808 61.726 -1.9782 179.2287 59.7027 -60.7303 179.3986 -62.9541 176.6128 56.7417 179.044 58.611 -61.2601 -179.8584 -60.1264 60.4205 58.7828 178.5148 -60.9383 -58.3031 61.4289 -178.0242 -56.9154 -176.3886 64.1333 -179.2908 61.2361 -58.2421 64.5492 -54.9239 -174.4021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6496 LenP2D= 20887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.13D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00335 0.00364 0.00386 0.00421 0.00440 0.00461 0.00481 0.00491 0.01410 0.02094 0.03469 0.03485 0.03522 0.03551 0.03669 0.04055 0.04200 0.04666 0.04815 0.04831 0.04837 0.04863 0.04894 0.04993 0.05395 0.05529 0.05540 0.05556 0.05585 0.05603 0.05709 0.05835 0.08231 0.08368 0.08433 0.08442 0.08492 0.10789 0.12111 0.12227 0.12261 0.12283 0.12341 0.13618 0.15595 0.15975 0.16000 0.16000 0.16000 0.16005 0.16014 0.16033 0.16152 0.16835 0.17488 0.20854 0.21796 0.21912 0.21919 0.21992 0.22525 0.22811 0.24114 0.25344 0.28486 0.29323 0.29514 0.29610 0.29808 0.29883 0.30184 0.30704 0.30792 0.33721 0.33965 0.33983 0.33993 0.33998 0.34003 0.34007 0.34017 0.34078 0.34090 0.34105 0.34117 0.34130 0.34164 0.34221 0.34257 0.34263 0.34280 0.34283 0.34293 0.34319 0.34893 0.37281 0.50588 0.87569 RFO step: Lambda=-8.58413734D-08. 1 2 3 0.00159392 0.00000109 0.00000000 0.00000057 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.82654 2.64302 2.37002 2.92322 2.92026 2.09756 2.09765 2.88838 2.09217 2.09209 2.92085 2.09764 2.09753 2.93979 2.88291 2.93039 2.08890 2.09023 2.09002 2.91765 2.09607 2.09610 2.91628 2.09235 2.09319 2.08701 2.08809 2.08782 2.08901 2.09088 2.09078 2.09009 2.08834 2.08934 2.02718 1.96785 1.91282 1.91272 1.90587 1.90573 1.85544 1.95156 1.91758 1.91725 1.90529 1.90510 1.86496 1.97585 1.90811 1.90843 1.90655 1.90650 1.85446 1.91561 1.93903 1.90610 1.90660 1.88028 1.91528 1.86988 1.89262 1.89341 1.96076 1.96008 1.88509 1.97079 1.90546 1.90576 1.91195 1.91184 1.85440 1.98501 1.89173 1.87946 1.91965 1.91545 1.86857 2.14266 1.94793 2.19260 1.92491 1.91918 1.94780 1.89425 1.88936 1.88703 1.94599 1.93735 1.93721 1.88115 1.88124 1.87813 1.94155 1.93513 1.94215 1.88406 1.88115 1.87714 3.13973 -1.02330 1.01993 -0.00577 3.13319 -3.14147 -1.02305 1.02376 -1.01468 1.10375 -3.13263 1.01517 3.13360 -1.10278 -3.14025 1.01321 -1.01037 1.01221 -1.11751 -3.14109 -1.00977 -3.13950 1.12011 3.14058 1.06389 -1.06535 1.01507 -1.06161 3.09233 -1.01765 -3.09433 1.05961 -3.13830 -1.00702 1.01352 -1.00771 1.12358 -3.13907 1.01392 -3.13798 -1.11745 -1.09604 1.04476 3.06061 3.07665 -1.06573 0.95012 0.96161 3.10241 -1.16492 2.09921 -1.04511 -2.05403 1.08484 0.02557 -3.11875 1.08637 -1.00202 -3.09603 -1.02941 -3.11781 1.07137 -3.08717 1.10762 -0.98639 -3.13780 -1.04019 1.04776 1.01775 3.11536 -1.07988 -1.00985 1.08776 -3.10748 -1.00734 -3.10417 1.09053 -3.13272 1.05363 -1.03486 1.09911 -0.99772 -3.08621 0.00004 -0.00011 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00008 0.00005 0.00003 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00007 -0.00007 0.00002 0.00000 0.00002 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00016 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00003 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00005 0.00003 -0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00001 -0.00007 0.00010 -0.00012 -0.00004 -0.00007 -0.00014 0.00006 0.00002 0.00015 -0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00009 0.00000 -0.00002 -0.00010 0.00003 0.00005 0.00002 -0.00007 0.00005 0.00005 -0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00005 -0.00004 0.00002 0.00003 0.00009 0.00003 -0.00013 -0.00045 -0.00039 -0.00046 -0.00042 -0.00036 -0.00043 -0.00041 -0.00035 -0.00042 -0.00006 -0.00009 -0.00009 -0.00009 -0.00012 -0.00013 -0.00010 -0.00013 -0.00013 0.00002 0.00010 -0.00016 -0.00002 0.00006 -0.00020 0.00000 0.00008 -0.00018 -0.00020 -0.00021 -0.00015 -0.00017 -0.00018 -0.00012 -0.00016 -0.00017 -0.00012 -0.00025 -0.00021 -0.00012 -0.00022 -0.00017 -0.00009 -0.00009 -0.00004 0.00004 0.00049 0.00032 0.00050 0.00033 0.00038 0.00021 0.00011 0.00013 0.00013 0.00006 0.00008 0.00009 0.00005 0.00007 0.00007 -0.00012 -0.00012 -0.00010 -0.00013 -0.00014 -0.00011 -0.00014 -0.00015 -0.00012 -0.00024 -0.00023 -0.00017 -0.00035 -0.00034 -0.00028 -0.00032 -0.00031 -0.00025 0.00007 -0.00020 0.00005 0.00002 0.00006 0.00001 0.00004 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00027 0.00008 0.00010 0.00000 0.00001 0.00002 0.00008 0.00000 0.00002 0.00013 -0.00003 0.00007 0.00002 0.00004 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00011 -0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00003 -0.00010 0.00005 0.00006 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00006 0.00000 0.00001 0.00004 0.00017 0.00014 -0.00023 -0.00018 0.00005 -0.00003 -0.00008 0.00006 0.00001 -0.00002 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00001 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-0.00008 0.00011 -0.00022 -0.00006 0.00013 -0.00020 0.00015 0.00012 0.00020 0.00017 0.00013 0.00022 0.00016 0.00012 0.00021 -0.00012 -0.00022 -0.00013 0.00006 -0.00003 0.00005 -0.00007 -0.00017 -0.00008 0.00197 0.00161 0.00208 0.00172 0.00179 0.00142 -0.00095 -0.00090 -0.00086 -0.00099 -0.00094 -0.00091 -0.00068 -0.00063 -0.00060 -0.00038 -0.00038 -0.00036 -0.00037 -0.00038 -0.00036 -0.00043 -0.00043 -0.00041 -0.00051 -0.00047 -0.00043 -0.00052 -0.00048 -0.00044 -0.00045 -0.00040 -0.00037 2.82696 2.64275 2.37000 2.92327 2.92032 2.09759 2.09771 2.88836 2.09220 2.09214 2.92090 2.09766 2.09757 2.93948 2.88314 2.93050 2.08893 2.09023 2.09004 2.91776 2.09609 2.09612 2.91642 2.09233 2.09328 2.08706 2.08815 2.08787 2.08907 2.09091 2.09082 2.09011 2.08840 2.08939 2.02711 1.96781 1.91283 1.91276 1.90587 1.90575 1.85541 1.95144 1.91765 1.91730 1.90531 1.90513 1.86493 1.97586 1.90815 1.90843 1.90650 1.90649 1.85447 1.91571 1.93922 1.90625 1.90630 1.88020 1.91521 1.86981 1.89247 1.89333 1.96082 1.96008 1.88530 1.97075 1.90549 1.90575 1.91192 1.91183 1.85446 1.98499 1.89182 1.87953 1.91953 1.91542 1.86857 2.14286 1.94789 2.19243 1.92502 1.91919 1.94782 1.89415 1.88935 1.88699 1.94601 1.93734 1.93720 1.88114 1.88122 1.87816 1.94154 1.93511 1.94219 1.88404 1.88120 1.87710 3.13999 -1.02308 1.02028 -0.00574 3.13286 3.14097 -1.02381 1.02302 -1.01544 1.10297 -3.13338 1.01440 3.13281 -1.10354 -3.14051 1.01299 -1.01063 1.01198 -1.11772 -3.14133 -1.00999 -3.13968 1.11989 3.14051 1.06402 -1.06555 1.01499 -1.06150 3.09211 -1.01771 -3.09420 1.05941 -3.13815 -1.00690 1.01372 -1.00754 1.12371 -3.13885 1.01407 -3.13786 -1.11724 -1.09617 1.04454 3.06048 3.07672 -1.06576 0.95017 0.96154 3.10224 -1.16500 2.10118 -1.04350 -2.05195 1.08655 0.02735 -3.11733 1.08543 -1.00292 -3.09689 -1.03040 -3.11875 1.07046 -3.08785 1.10699 -0.98698 -3.13817 -1.04057 1.04740 1.01738 3.11498 -1.08024 -1.01027 1.08733 -3.10789 -1.00785 -3.10463 1.09010 -3.13325 1.05315 -1.03530 1.09867 -0.99812 -3.08657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000015 0.007147 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.441362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 7 10 10 4 5 14 15 7 16 17 8 18 19 9 10 11 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 1.4957 1.3986 1.2542 1.5469 1.5453 1.11 1.11 1.5285 1.1071 1.1071 1.5456 1.11 1.11 1.5557 1.5256 1.5507 1.1054 1.1061 1.106 1.544 1.1092 1.1092 1.5432 1.1072 1.1077 1.1044 1.105 1.1048 1.1055 1.1064 1.1064 1.106 1.1051 1.1056 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 4 4 4 5 5 14 3 3 3 7 7 16 3 3 3 8 8 18 9 9 9 10 10 11 1 1 1 4 4 21 5 5 5 12 12 23 6 6 6 13 13 25 1 1 2 6 6 6 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 1 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 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 5 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 10 11 20 11 20 20 4 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 2 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.149 112.7493 109.5968 109.5906 109.1985 109.1904 106.3087 111.8161 109.869 109.8504 109.1653 109.1542 106.8545 113.2077 109.3269 109.345 109.2375 109.2345 106.2527 109.7565 111.0982 109.2115 109.2401 107.7318 109.7376 107.1364 108.439 108.4842 112.343 112.3043 108.0078 112.9177 109.1748 109.1921 109.5466 109.5404 106.2492 113.7324 108.3883 107.6851 109.9877 109.747 107.0609 122.7652 111.6081 125.6266 110.289 109.961 111.6009 108.5325 108.2522 108.1189 111.4968 111.0022 110.994 107.7818 107.787 107.6088 111.2425 110.8748 111.2773 107.9489 107.7817 107.552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 10 10 10 11 11 11 20 20 20 9 9 11 11 20 20 9 9 9 10 10 10 20 20 20 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 21 22 2 6 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 179.8931 -58.6308 58.4379 -0.3308 179.5184 180.0069 -58.6163 58.657 -58.1366 63.2403 -179.4865 58.1652 179.5421 -63.1847 -179.9232 58.0526 -57.8897 57.9956 -64.0286 -179.9709 -57.8558 -179.88 64.1777 179.9418 60.9566 -61.0401 58.1591 -60.826 177.1772 -58.3068 -177.2919 60.7113 -179.8116 -57.6978 58.0703 -57.7374 64.3764 -179.8556 58.0932 -179.793 -64.025 -62.7987 59.8602 175.36 176.2792 -61.0619 54.4379 55.0962 177.7551 -66.7451 120.2757 -59.8803 -117.6874 62.1566 1.4648 -178.6912 62.2447 -57.4117 -177.3896 -58.9809 -178.6373 61.3849 -176.8816 63.462 -56.5158 -179.7825 -59.5983 60.0323 58.3127 178.4969 -61.8725 -57.86 62.3242 -178.0453 -57.7164 -177.8557 62.4826 -179.4919 60.3687 -59.293 62.9745 -57.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 164.11649999999997 AuxInfo=1/0/N:12,13,11,8,9,5,3,4,7,6,10,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s5;s6;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306986 0.000000 3.757262 5.147023 0.000000 2.395454 4.213352 1.527860 0.000000 4.952603 6.596844 1.531258 2.557371 0.000000 2.367360 2.432851 6.122023 4.744695 7.298144 0.000000 1.420961 2.715288 2.522147 1.523011 3.902251 3.690089 0.000000 6.280840 7.668258 2.558254 3.925804 1.529099 8.647231 5.080250 0.000000 3.455090 3.058066 7.058864 5.741492 8.254812 1.535580 4.655111 9.564936 0.000000 1.369859 1.224347 4.882022 3.668173 6.198644 1.519346 2.365387 7.439482 2.524989 0.000000 3.417301 2.998628 7.036481 5.714534 8.227650 1.526081 4.618077 9.547730 2.521471 2.469248 0.000000 7.471526 9.045088 3.899318 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9.268541 3.532403 2.786564 1.104829 10.428817 4.791168 6.768364 7.326260 5.191925 5.901461 7.720676 8.212826 2.527996 4.418776 5.238460 9.219603 9.637563 3.815272 3.741878 1.790157 1.789112 0.000000 8.519106 9.981383 4.778178 6.090882 3.538440 10.929117 7.323194 2.203799 11.867250 9.754653 11.817264 1.105458 11.372055 4.934668 4.933716 6.268630 6.267853 3.818098 3.818223 10.615417 7.492076 7.491559 2.530644 2.527703 12.257058 12.769967 12.210470 12.715595 11.363980 0.000000 7.696740 9.410100 4.282195 5.306239 2.840626 10.043103 6.687468 2.198306 10.904365 9.009199 11.060126 1.106448 10.283068 4.810974 4.471946 5.495706 5.201396 3.159743 2.615585 9.608107 7.096244 6.869127 3.108343 2.549452 11.410699 11.747212 11.564682 11.876864 10.679829 1.786991 0.000000 7.698799 9.411636 4.282349 5.308822 2.843865 10.043568 6.688166 2.198161 11.109699 9.010750 10.848988 1.106393 10.723989 4.467426 4.812035 5.203102 5.502262 2.616260 3.169342 9.613274 6.866972 7.097565 2.546438 3.108093 11.604255 11.926033 11.353240 11.679783 10.305931 1.787006 1.785774 0.000000 3.661874 4.299835 6.804932 5.440682 7.710254 2.850926 4.829287 9.100646 2.200382 3.456252 4.265494 10.125300 1.106027 7.447101 6.796782 5.767453 4.898389 7.950000 7.343102 2.607909 5.652757 4.755473 9.586001 9.091183 3.111964 2.558704 4.832145 4.423449 4.966971 11.101964 9.889120 10.353152 0.000000 4.720710 4.477123 7.846131 6.621246 8.916708 3.550033 5.726736 10.194631 2.195035 4.077865 4.752116 11.333292 1.105102 8.409998 7.649014 7.100398 6.179312 9.285082 8.600979 3.810821 6.429344 5.386989 10.629678 10.040573 2.539272 2.515464 4.960893 4.869885 5.685120 12.240675 11.125772 11.667271 1.788261 0.000000 3.216346 3.166296 6.106712 4.952529 7.243433 2.888162 4.019210 8.481342 2.200522 2.776586 4.328325 9.679495 1.105632 6.656661 5.887472 5.540364 4.586629 7.663955 7.005501 3.186944 4.771655 3.611749 8.880402 8.321986 2.538742 3.109583 4.546301 4.823972 5.052778 10.562228 9.541584 10.038826 1.786791 1.783428 0.000000 2.0063799 0.1974346 0.1921050 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6438 LenP2D= 20661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.27D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.636253764500 -581.781046469167 -0.144792704667 -581.910752864611 -0.129706395444 -580.924856312231 0.985896552380 -581.936869779851 -1.012013467620 -582.043336460243 -0.106466680392 -582.046056340171 -0.002719879928 -582.046273047284 -0.000216707113 -582.046296860833 -0.000023813548 -582.046431051993 -0.000134191160 -582.046430768445 0.000000283548 -582.046431270909 -0.000000502464 -582.046431334866 -0.000000063957 -582.046431351004 -0.000000016138 -582.046431351677 -0.000000000673 -582.046431351708 -0.000000000031 -582.046431351696 0.000000000013 -582.046431352 17 5.798309551610e+02 -2.964264964333e+03 9.980803560375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.21318425e-01 2.81391540e-01 -5.59960409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009348485 0.006404313 -0.020594116 -0.002615435 -0.015892486 0.039376794 -0.000879614 0.000648793 -0.000668725 0.002428977 0.000573482 -0.002533191 0.004223242 -0.001376145 0.003266154 0.004340501 -0.002644080 -0.002741132 -0.031687795 -0.002099940 0.010430359 0.002654706 0.000130183 -0.003539670 -0.002245149 0.002783737 0.003961350 0.023225453 0.018666063 -0.034663328 0.002999604 -0.008659309 -0.001704252 -0.005610851 0.000153075 0.002111659 0.001527341 0.005182048 0.000349746 -0.000712535 -0.007505180 0.003480760 -0.000057621 0.003781661 0.007480036 -0.000071266 -0.004727882 -0.005395327 0.000901472 0.006925256 -0.000933667 -0.000885992 -0.003904194 -0.007046935 0.000141410 0.007405611 -0.003446591 -0.004538297 0.003102471 -0.002617451 -0.000160577 -0.006132735 0.005310309 0.000430549 0.001098674 0.008005082 0.000749000 -0.007042134 0.004083664 0.000914929 0.003760384 0.007194222 0.002450048 -0.005318452 0.004560329 0.004921545 -0.001936346 -0.005469061 0.001786709 -0.001138472 0.005538039 0.004694832 0.001368781 -0.004293020 -0.002640489 -0.005474250 -0.003497148 -0.007786053 -0.000085388 0.001737832 -0.000599812 0.006580903 -0.003377929 -0.000894469 -0.003815860 -0.006152333 -0.003880164 0.003307061 -0.005363560 0.003068486 0.006157114 0.002611775 -0.005541168 -0.000276759 0.004539324 0.039376794 0.008219610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.055949045202 -582.055968706127 -0.000019660925 -582.055964904303 0.000003801824 -582.055969048034 -0.000004143731 -582.055969221672 -0.000000173638 -582.055969227456 -0.000000005784 -582.055969227824 -0.000000000367 -582.055969227843 -0.000000000019 -582.055969228 8 5.789929135573e+02 -2.938737706645e+03 9.859280661612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798875 -18.751970 -10.016908 -9.948486 -9.913803 -9.897146 -9.895731 -9.895436 -9.890416 -9.890305 -9.887780 -9.881084 -9.880814 -0.998084 -0.920595 -0.739342 -0.729479 -0.698007 -0.660266 -0.645685 -0.595457 -0.569685 -0.542943 -0.525412 -0.516010 -0.483816 -0.448109 -0.440766 -0.416055 -0.399775 -0.396204 -0.383476 -0.377569 -0.370106 -0.368724 -0.356749 -0.355138 -0.341842 -0.328857 -0.320723 -0.314709 -0.312063 -0.301984 -0.291179 -0.288369 -0.287770 -0.285497 -0.281866 -0.277154 -0.276262 -0.250223 -0.218325 -0.039053 0.053616 0.079335 0.086180 0.094071 0.097641 0.102889 0.112057 0.127160 0.132675 0.137062 0.140289 0.141010 0.149930 0.157021 0.158673 0.163706 0.166409 0.174255 0.177982 0.178670 0.184779 0.188244 0.190707 0.193756 0.196744 0.203624 0.212524 0.213595 0.218196 0.226557 0.241226 0.245222 0.248917 0.252347 0.257525 0.263271 0.274345 0.277305 0.288002 0.300028 0.303264 0.312467 0.319802 0.333351 0.337557 0.338987 0.343478 0.356435 0.366166 0.382354 0.394866 0.407723 0.416078 0.429812 0.436157 0.449108 0.474116 0.485533 0.487222 0.494734 0.498268 0.518689 0.523026 0.543047 0.563339 0.588801 0.661242 0.692093 0.712195 0.738240 0.796259 0.841973 0.854729 0.857701 0.868748 0.900846 0.929336 0.949499 0.957718 0.984029 0.987872 0.992501 0.998436 1.002947 1.033852 1.052506 1.059034 1.074148 1.082829 1.085381 1.087846 1.111263 1.121450 1.133219 1.137240 1.147192 1.154800 1.171329 1.183388 1.190121 1.228252 1.238609 1.317136 1.358615 1.397809 1.489620 1.703527 1.755748 22.407128 22.479701 22.549536 22.558637 22.598615 22.611359 22.638626 22.649837 22.661967 22.671585 22.677424 41.521196 41.559198 29.115594 29.117052 15.956528 15.958846 15.957531 15.957199 15.958316 15.958569 15.959337 15.957916 15.956964 15.957480 15.957722 2.484699 2.813991 1.410164 1.360548 1.419537 1.397552 1.472505 1.515752 1.455695 1.447825 1.315683 1.247123 1.753713 1.210916 0.964210 1.000882 1.647109 1.177063 1.421059 1.151480 1.060586 1.094119 1.236029 1.223415 1.310691 1.243576 1.180914 1.252551 1.252215 1.356473 1.266393 1.478463 1.295887 1.257784 1.409927 1.019221 1.468776 2.262926 2.389949 2.302287 2.026477 1.097267 0.944250 1.073174 1.204419 1.050835 1.091935 0.982808 1.124733 1.591840 1.152868 1.200772 1.013628 1.294525 1.283208 1.059512 1.086940 1.146213 0.892530 1.259096 1.120812 1.249948 1.121448 1.015269 1.459037 1.221221 1.230005 1.296653 1.309475 1.499369 1.631512 1.310636 1.441996 1.379707 1.409003 1.458461 1.740261 1.266496 1.502752 1.252448 1.195894 1.331143 1.457298 1.711861 1.354073 1.731289 1.809704 1.768570 1.824994 1.710972 1.591846 2.035571 2.162644 2.268649 2.258430 2.205463 2.171582 2.214322 2.234714 2.322135 2.785003 2.471252 1.979424 1.979965 1.790817 1.454796 1.985721 2.337450 2.299230 2.613704 2.471677 3.001080 2.745400 2.941342 2.938841 3.043393 2.956908 3.019325 3.101951 2.963461 3.015845 2.694042 2.903416 3.090932 2.882182 2.596502 2.684956 2.511154 2.592880 2.810948 2.658498 2.629875 2.579739 2.669555 2.574123 2.549995 2.564852 2.639812 2.579168 2.799766 2.661519 2.615348 2.792476 2.716048 2.933448 2.834907 5.108036 5.274489 57.406820 57.413328 57.409807 57.408121 57.406277 57.403359 57.392440 57.387515 57.377192 57.376382 57.371329 105.848845 105.840862 5.789929135573D+02 PT1132.200S 2017-04-28T11:47:38.000+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 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.224874 -0.220288 -0.369867 -0.405705 -0.355112 -0.159027 -0.289358 -0.369083 -0.386819 0.219226 -0.732221 -0.698803 -0.698048 0.193590 0.194376 0.211964 0.213361 0.192231 0.194669 0.235746 0.220369 0.218409 0.200638 0.202337 0.222851 0.209267 0.236350 0.222090 0.221180 0.219041 0.212275 0.212346 0.212791 0.217395 0.226704 0.00000 -9.89715 -9.89573 -9.89544 -9.89042 -9.89031 -9.88778 -9.88108 -9.88081 -0.99808 -0.92059 -0.73934 -0.72948 -0.69801 -0.66027 -0.64569 -0.59546 -0.56969 -0.54294 -0.52541 -0.51601 -0.48382 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13244 0.85923 0.95462 0.89579 0.97785 1.24027 1.18894 0.15663 0.45546 0.40262 1.13253 0.85916 0.97576 0.85358 1.30378 1.02213 1.05163 0.45456 0.36615 0.22930 1.17430 0.81425 0.72320 0.61985 0.85493 0.91392 0.88468 0.05334 0.18033 0.14528 1.17427 0.81421 0.72456 0.61640 0.85428 0.92580 0.88892 0.05319 0.19844 0.13961 1.17432 0.81424 0.72521 0.61204 0.85701 0.91148 0.88152 0.03779 0.19116 0.14398 1.17431 0.81409 0.72632 0.58926 0.86070 0.87532 0.89363 0.06226 0.03092 0.13110 1.17444 0.81413 0.74736 0.62305 0.74299 0.96420 0.86853 0.02712 0.20764 0.11280 1.17431 0.81428 0.72444 0.60746 0.85255 0.91295 0.88398 0.04945 0.18863 0.14674 1.17431 0.81427 0.72564 0.62259 0.87484 0.85428 0.92014 0.15281 0.05753 0.17537 1.17469 0.81386 0.80843 0.26739 0.84078 0.72406 0.85624 0.03843 0.16365 0.07111 1.17425 0.81432 0.72483 0.70717 0.90190 0.87135 0.93063 0.21034 0.15063 0.22863 1.17426 0.81436 0.72496 0.68457 0.88616 0.91340 0.89976 0.17184 0.22594 0.19892 1.17425 0.81437 0.72411 0.69162 0.91009 0.87582 0.91939 0.21090 0.14900 0.22336 0.51310 0.29605 0.51309 0.29615 0.51205 0.27788 0.51205 0.27766 0.51331 0.29687 0.51335 0.29667 0.51329 0.25506 0.51284 0.26272 0.51292 0.26369 0.51401 0.29035 0.51401 0.29029 0.51112 0.26742 0.51406 0.28306 0.50811 0.25671 0.51050 0.27248 0.51071 0.26728 0.51127 0.27198 0.51085 0.27895 0.51088 0.27886 0.51040 0.27923 0.51070 0.27337 0.51137 0.26183 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 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.263831 -0.248592 -0.364085 -0.389676 -0.348749 -0.157894 -0.282264 -0.354789 -0.371795 0.241357 -0.714049 -0.694166 -0.692898 0.190847 0.190762 0.210078 0.210297 0.189811 0.189980 0.231643 0.224443 0.223386 0.195638 0.195693 0.221455 0.202874 0.235186 0.217029 0.222010 0.216755 0.210199 0.210258 0.210361 0.215930 0.226795 0.00000 -4.22286100e-01 2.49409564e-01 -5.73528994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0733 0.6339 -1.4578 1.9181 -77.0752 -81.7169 -86.4818 2.8837 -6.5741 2.9405 4.6827 0.0411 -4.7238 2.8837 -6.5741 2.9405 51.3843 -10.4678 -2.3146 5.8749 2.5604 -12.7039 0.3808 1.4815 -0.2402 5.2466 -6971.4129 -568.9961 -351.5158 12.0639 -68.1035 -23.6577 -6.6329 -7.9874 4.5264 -1261.8508 -1249.0523 -151.6791 19.5159 3.5374 4.1507 0 -582.0559692 7.336E-9 3.302E-5 3.4815094,0.0305502,-3.5120596,2.1439457,-4.8876625,2.1861652 C01 [X(C11H22O2)] -0.4222861 0.2494096 -0.573529 @ 0.000134798 -0.000017317 -0.000005321 0.000028571 -0.000008359 0.000030353 0.000018213 -0.000006068 0.000009164 -0.000009373 0.000001978 -0.000016638 0.000007026 -0.000002872 -0.000010973 0.000121876 0.000123780 0.000002952 -0.000039905 -0.000016229 0.000041138 0.000017069 -0.000018168 0.000014624 -0.000059712 -0.000104612 -0.000015661 -0.000177057 0.000013745 -0.000027541 -0.000039932 -0.000019080 0.000017511 -0.000009122 0.000001801 -0.000014053 -0.000019887 0.000022419 -0.000002675 -0.000003544 -0.000013185 0.000006160 -0.000001287 0.000007227 0.000022393 0.000006366 -0.000009778 -0.000012972 0.000003023 0.000016046 -0.000013113 -0.000005644 -0.000008305 -0.000011659 0.000000945 0.000015455 -0.000005182 -0.000011634 0.000000431 -0.000006920 0.000007618 -0.000013531 -0.000001394 -0.000001967 0.000019293 0.000010614 -0.000003992 -0.000010523 0.000003147 -0.000000367 0.000014367 0.000005621 0.000000531 0.000015008 0.000004930 0.000025695 0.000007291 -0.000018670 0.000018734 -0.000005972 0.000013832 0.000017662 0.000001701 -0.000014525 -0.000007966 -0.000014686 0.000000352 -0.000017872 -0.000007671 0.000007394 0.000001030 0.000012145 -0.000002847 0.000001788 -0.000014903 -0.000014731 -0.000000294 0.000003864 -0.000014336 0.000013719 0.000013889 0.000006373 -0.000015106 0.000000816 0.000012656 164.11649999999997 AuxInfo=1/0/N:12,13,11,8,9,5,3,4,7,6,10,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s5;s6;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000024838 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,11,8,9,5,3,4,7,6,10,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s5;s6;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3649.inp" -scrdir="/scratch/" chk=000024838-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024838 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000226 0.000043 0.025989 0.010208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 791.7607503412 174 400 174 52 52 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 35 35 35 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 0 0 164.11649999999997 AuxInfo=1/0/N:12,13,11,8,9,5,3,4,7,6,10,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s5;s6;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329742 0.000000 3.831848 5.223647 0.000000 2.433247 4.246429 1.546903 0.000000 5.007707 6.670484 1.545333 2.574831 0.000000 2.419711 2.475738 6.248772 4.838245 7.404328 0.000000 1.495743 2.751683 2.546853 1.528465 3.930223 3.805970 0.000000 6.366049 7.777777 2.580613 3.960182 1.545648 8.784509 5.127466 0.000000 3.512963 3.069890 7.200580 5.848651 8.379289 1.555669 4.768941 9.724626 0.000000 1.398625 1.254160 4.992328 3.734094 6.292629 1.525568 2.457092 7.569146 2.520300 0.000000 3.480569 3.073352 7.156134 5.805697 8.331395 1.550697 4.732911 9.676747 2.561546 2.508215 0.000000 7.582569 9.180579 3.959003 5.149953 2.575150 9.974367 6.469105 1.543955 10.930688 8.861917 10.879585 0.000000 3.641687 3.652072 6.901085 5.612721 7.977811 2.595013 4.727181 9.298549 1.543227 3.074423 3.955754 10.442648 0.000000 4.143108 5.228856 1.109983 2.185579 2.179045 6.489044 2.779681 2.808197 7.545389 5.159179 7.194090 4.245889 7.441853 0.000000 4.143783 5.225771 1.110030 2.185533 2.178975 6.492658 2.779829 2.806991 7.245065 5.159070 7.510802 4.247004 6.798870 1.776573 0.000000 2.645889 4.640311 2.186957 1.107127 2.814933 4.881877 2.161717 4.257965 6.089298 3.973669 5.658464 5.278014 6.036179 2.542899 3.102292 0.000000 2.646939 4.636455 2.186687 1.107087 2.814946 4.886734 2.161543 4.257052 5.712577 3.973370 6.056393 5.278977 5.222158 3.102101 2.542159 1.778238 0.000000 5.120061 6.935880 2.180738 2.802759 1.110021 7.440355 4.221673 2.179856 8.556810 6.445006 8.237528 2.800495 8.288020 2.534226 3.095124 2.586860 3.139086 0.000000 5.119518 6.933056 2.180929 2.801737 1.109963 7.442287 4.221194 2.179772 8.292123 6.444023 8.514280 2.803223 7.714886 3.095272 2.535384 3.136932 2.585813 1.775899 0.000000 2.390313 3.319094 6.103440 4.594186 7.078795 1.105398 3.885772 8.540037 2.184886 2.139268 2.187313 9.608690 2.802133 6.455542 6.454029 4.500558 4.498643 7.024748 7.021855 0.000000 2.123039 2.699267 2.837644 2.201150 4.276274 4.121873 1.106102 5.310942 5.212546 2.714240 4.718462 6.710956 5.436632 2.615718 3.165645 2.538598 3.102265 4.464668 4.807176 4.358144 0.000000 2.123538 2.693178 2.837672 2.200584 4.276106 4.126939 1.105991 5.310412 4.763437 2.713509 5.191341 6.711667 4.508552 3.165905 2.615947 3.101944 2.537040 4.807452 4.464370 4.355043 1.789709 0.000000 6.554020 7.776136 2.805261 4.247034 2.178427 8.952841 5.242444 1.109194 9.977947 7.675642 9.700965 2.181755 9.701847 2.575572 3.125831 4.449089 4.788778 2.534781 3.093580 8.791504 5.191269 5.487467 0.000000 6.556102 7.777384 2.808457 4.248447 2.178661 8.956918 5.245263 1.109206 9.754723 7.677838 9.939442 2.181683 9.219839 3.132518 2.577708 4.790871 4.447383 3.093829 2.532576 8.791031 5.492032 5.193598 1.774591 0.000000 3.976762 2.812128 7.526668 6.296783 8.824256 2.175493 5.033286 10.080202 1.107221 2.740418 2.791611 11.374602 2.185319 7.769174 7.480619 6.620954 6.279389 9.066942 8.820112 3.087442 5.325832 4.891619 10.257462 10.043267 0.000000 4.388621 4.070311 8.146353 6.732469 9.256811 2.166562 5.741445 10.650547 1.107670 3.463136 2.726748 11.802071 2.182562 8.499841 8.252960 6.861966 6.553473 9.359264 9.134402 2.534273 6.168323 5.820163 10.918863 10.729249 1.781157 0.000000 3.959003 2.834771 7.488934 6.262725 8.782138 2.193641 5.007704 10.036885 2.827987 2.746964 1.104399 11.327460 4.284997 7.428402 7.748136 6.226341 6.604739 8.764974 9.036545 3.103230 4.844635 5.324961 9.987502 10.229564 2.604869 3.095682 0.000000 4.368886 4.094230 8.105058 6.693327 9.207488 2.189865 5.716108 10.601218 2.784077 3.471641 1.104969 11.746410 4.213963 8.197398 8.478921 6.489094 6.841698 9.068114 9.321995 2.547786 5.775552 6.170826 10.668280 10.887036 3.124043 2.486609 1.793432 0.000000 3.439625 3.397367 6.830340 5.518241 7.936464 2.210597 4.580639 9.268541 3.532403 2.786564 1.104830 10.428816 4.791168 6.768364 7.326260 5.191924 5.901460 7.720675 8.212826 2.527996 4.418775 5.238460 9.219603 9.637562 3.815272 3.741878 1.790157 1.789112 0.000000 8.519106 9.981383 4.778177 6.090882 3.538439 10.929116 7.323193 2.203798 11.867250 9.754653 11.817263 1.105458 11.372055 4.934667 4.933716 6.268630 6.267853 3.818098 3.818222 10.615416 7.492076 7.491558 2.530644 2.527703 12.257057 12.769967 12.210469 12.715595 11.363979 0.000000 7.696740 9.410100 4.282195 5.306239 2.840625 10.043102 6.687467 2.198305 10.904365 9.009199 11.060125 1.106448 10.283067 4.810974 4.471946 5.495706 5.201396 3.159743 2.615584 9.608106 7.096244 6.869126 3.108343 2.549452 11.410698 11.747212 11.564681 11.876863 10.679828 1.786991 0.000000 7.698799 9.411636 4.282349 5.308822 2.843864 10.043567 6.688165 2.198161 11.109699 9.010749 10.848987 1.106392 10.723988 4.467425 4.812035 5.203102 5.502262 2.616260 3.169341 9.613273 6.866972 7.097564 2.546438 3.108093 11.604255 11.926033 11.353239 11.679783 10.305930 1.787006 1.785774 0.000000 3.661874 4.299836 6.804932 5.440682 7.710255 2.850926 4.829287 9.100647 2.200383 3.456252 4.265493 10.125300 1.106027 7.447102 6.796782 5.767453 4.898388 7.950000 7.343103 2.607909 5.652757 4.755474 9.586001 9.091183 3.111963 2.558704 4.832146 4.423449 4.966971 11.101964 9.889120 10.353152 0.000000 4.720710 4.477123 7.846131 6.621245 8.916709 3.550033 5.726736 10.194631 2.195036 4.077865 4.752116 11.333292 1.105102 8.409998 7.649014 7.100397 6.179311 9.285081 8.600979 3.810822 6.429344 5.386989 10.629678 10.040573 2.539272 2.515464 4.960894 4.869886 5.685121 12.240675 11.125771 11.667270 1.788261 0.000000 3.216345 3.166297 6.106713 4.952529 7.243434 2.888162 4.019211 8.481343 2.200522 2.776585 4.328324 9.679495 1.105631 6.656661 5.887472 5.540364 4.586628 7.663955 7.005501 3.186943 4.771656 3.611750 8.880402 8.321986 2.538741 3.109583 4.546301 4.823972 5.052778 10.562228 9.541584 10.038826 1.786790 1.783427 0.000000 C11H22O2 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 0 0 164.11649999999997 AuxInfo=1/0/N:12,13,11,8,9,5,3,4,7,6,10,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s5;s6;s1s2s6;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0063799 0.1974346 0.1921050 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= 7503 NPrTT= 36924 LenC2= 6438 LenP2D= 20661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.27D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.667290577551 -581.799469431113 -0.132178853562 -581.881720200770 -0.082250769657 -581.197389240901 0.684330959869 -581.994508932681 -0.797119691780 -582.041664184122 -0.047155251441 -582.055245977432 -0.013581793310 -582.055816034803 -0.000570057371 -582.055848600483 -0.000032565680 -582.055966020730 -0.000117420247 -582.055966167122 -0.000000146392 -582.055966248886 -0.000000081764 -582.055966284396 -0.000000035510 -582.055966310060 -0.000000025663 -582.055966311497 -0.000000001437 -582.055966311523 -0.000000000026 -582.055966311528 -0.000000000005 -582.055966312 17 5.789928828212e+02 -2.938737606356e+03 9.859280068819e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597689. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.21D+02 3.71D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 1.88D+01 1.43D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 7.29D-02 2.46D-02. 104 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.07D-05 3.87D-04. 42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 2.87D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 1.33D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.664 -1.911 110.914 -0.556 -1.015 109.754 203.314 -3.218 174.595 5.771 -10.143 201.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.300S 2017-04-28T11:53:44.000+02:00 -18.79888 -18.75198 -10.01691 -9.94849 -9.91380 -9.89715 -9.89573 -9.89543 -9.89042 -9.89031 -9.88778 -9.88108 -9.88081 -0.99809 -0.92060 -0.73934 -0.72948 -0.69801 -0.66027 -0.64569 -0.59546 -0.56968 -0.54294 -0.52541 -0.51601 -0.48382 -0.44811 -0.44077 -0.41606 -0.39978 -0.39620 -0.38348 -0.37757 -0.37011 -0.36872 -0.35675 -0.35514 -0.34184 -0.32886 -0.32072 -0.31471 -0.31206 -0.30198 -0.29118 -0.28837 -0.28777 -0.28550 -0.28187 -0.27715 -0.27626 -0.25023 -0.21833 -0.03906 0.05362 0.07933 0.08618 0.09407 0.09764 0.10289 0.11206 0.12716 0.13268 0.13706 0.14029 0.14101 0.14993 0.15702 0.15867 0.16371 0.16641 0.17425 0.17798 0.17867 0.18478 0.18824 0.19070 0.19376 0.19674 0.20362 0.21252 0.21359 0.21820 0.22656 0.24123 0.24522 0.24892 0.25235 0.25752 0.26327 0.27435 0.27730 0.28800 0.30003 0.30326 0.31246 0.31980 0.33335 0.33756 0.33899 0.34348 0.35643 0.36617 0.38235 0.39487 0.40772 0.41608 0.42981 0.43615 0.44911 0.47411 0.48553 0.48722 0.49473 0.49827 0.51869 0.52302 0.54304 0.56334 0.58880 0.66123 0.69209 0.71219 0.73824 0.79625 0.84197 0.85473 0.85771 0.86875 0.90084 0.92933 0.94950 0.95772 0.98403 0.98787 0.99250 0.99844 1.00295 1.03385 1.05251 1.05903 1.07415 1.08283 1.08538 1.08785 1.11126 1.12145 1.13322 1.13724 1.14719 1.15480 1.17133 1.18339 1.19012 1.22825 1.23861 1.31714 1.35861 1.39781 1.48962 1.70352 1.75575 22.40713 22.47970 22.54954 22.55864 22.59861 22.61136 22.63862 22.64984 22.66197 22.67158 22.67742 41.52119 41.55919 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 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.263825 -0.248573 -0.364088 -0.389699 -0.348746 -0.157882 -0.282234 -0.354805 -0.371729 0.241288 -0.714004 -0.694172 -0.692938 0.190847 0.190767 0.210084 0.210299 0.189815 0.189980 0.231638 0.224434 0.223382 0.195641 0.195700 0.221441 0.202865 0.235176 0.217019 0.221999 0.216759 0.210201 0.210263 0.210364 0.215935 0.226801 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 O C C C C C C C C C C C -0.263825 -0.248573 0.017526 0.030684 0.031049 0.073756 0.165582 0.036535 0.052577 0.241288 -0.039810 -0.056950 -0.039839 0.00000 -4.19685344e-01 2.36178475e-01 -5.81015427e-01 1.62663942e+02 -1.91081813e+00 1.10913827e+02 -5.55506681e-01 -1.01488321e+00 1.09754466e+02 -4.9730 -0.0009 -0.0008 -0.0008 9.3007 18.1498 19.1100 35.4666 50.5203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9782 34.9386 50.4309 54.4044 75.3125 83.8549 113.9113 133.3014 135.8252 150.5679 180.0894 207.4560 223.1687 231.4313 235.1453 259.6913 280.5231 312.0267 394.1913 421.7768 436.4262 506.7196 636.3576 714.2287 725.4873 746.0242 783.0995 794.6047 820.6257 856.7300 882.3837 890.0444 924.2661 967.2472 985.3190 1011.2319 1012.6249 1032.0532 1050.0675 1070.5955 1083.3704 1096.1654 1105.0872 1114.1746 1127.5385 1148.7912 1166.1361 1195.4313 1238.2861 1242.7941 1257.2094 1272.8383 1289.1535 1290.4394 1291.5433 1294.4722 1333.1310 1338.3062 1349.2643 1358.6069 1375.5414 1387.7298 1392.2551 1392.9721 1460.7423 1464.8257 1466.7015 1470.8810 1474.1855 1477.4665 1477.6832 1478.5085 1482.2311 1482.8323 1485.4802 1490.7819 1633.8662 2955.4980 2960.1326 2970.0075 2973.2804 2977.7310 2984.2368 2986.5978 2990.0358 2991.9513 3000.5999 3008.4611 3024.5780 3031.0143 3043.9014 3045.3354 3069.6354 3072.3864 3074.3396 3075.6805 3077.6909 3082.4309 3092.7371 3.4850 4.9963 3.5740 1.6200 3.2819 2.1122 1.7190 2.8516 2.5165 2.1405 3.4603 1.8580 1.0576 2.5376 1.1411 2.0849 3.3393 3.2514 3.1761 3.2037 3.1882 3.7566 2.7464 5.2521 1.0674 1.0944 1.8454 1.1582 1.8591 3.2836 1.2079 1.8960 3.8453 1.2436 1.1447 3.4123 1.6475 3.0312 3.0693 2.6923 2.1482 2.4606 1.9930 2.7451 2.8034 1.4676 2.1558 1.5240 1.2850 1.2913 1.2602 1.1114 1.0966 1.2531 1.1139 1.2823 1.3934 1.3873 1.5361 1.6348 1.5413 1.2409 1.2177 1.2157 1.0730 1.0755 1.0732 1.0762 1.0515 1.0714 1.0493 1.0421 1.0467 1.0602 1.0794 1.0946 9.1033 1.0590 1.0591 1.0589 1.0367 1.0355 1.0409 1.0539 1.0599 1.0978 1.0566 1.1015 1.0881 1.1037 1.0982 1.1044 1.1009 1.0994 1.1073 1.1009 1.0998 1.1001 1.1002 0.0007 0.0036 0.0054 0.0028 0.0110 0.0088 0.0131 0.0299 0.0274 0.0286 0.0661 0.0471 0.0310 0.0801 0.0372 0.0828 0.1548 0.1865 0.2908 0.3358 0.3578 0.5683 0.6553 1.5785 0.3310 0.3589 0.6668 0.4309 0.7376 1.4200 0.5541 0.8849 1.9354 0.6855 0.6548 2.0559 0.9953 1.9023 1.9940 1.8181 1.4855 1.7420 1.4340 2.0078 2.0999 1.1412 1.7273 1.2832 1.1609 1.1751 1.1735 1.0609 1.0738 1.2294 1.0948 1.2660 1.4591 1.4640 1.6476 1.7779 1.7182 1.4080 1.3907 1.3899 1.3489 1.3597 1.3602 1.3718 1.3464 1.3779 1.3500 1.3421 1.3549 1.3735 1.4033 1.4333 14.3180 5.4502 5.4677 5.5033 5.4000 5.4097 5.4615 5.5387 5.5830 5.7901 5.6052 5.8737 5.8647 5.9742 5.9948 6.0343 6.1121 6.1143 6.1660 6.1360 6.1376 6.1585 6.2000 0.3548 1.2185 0.3091 0.1902 0.1685 0.0744 0.3850 0.6760 0.4973 0.0740 1.1865 3.3902 0.2452 2.0051 0.1224 1.6759 6.4985 6.4715 0.8367 8.2375 0.3069 1.2054 0.2301 3.9845 12.3286 0.0727 11.7083 1.5236 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