Gaussian 09 GINC-KIMIK2068 CBGUSER 000128328 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 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,6,7,5,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31OONNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6171.inp" -scrdir="/scratch/" chk=000128328.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 000128328 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 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 8 10 9 11 5 6 10 5 7 11 14 15 8 16 17 9 18 19 12 20 13 21 22 23 24 25 26 27 28 29 30 31 1.4374 1.4374 1.4374 1.4374 1.454 1.4592 1.4604 1.4541 1.4592 1.4605 1.0982 1.0982 1.5211 1.0941 1.0978 1.5211 1.0941 1.0978 1.5162 1.0976 1.5161 1.0977 1.0946 1.0968 1.0946 1.0968 1.094 1.0951 1.0954 1.0955 1.094 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 6 5 5 7 3 3 3 4 4 14 3 3 3 8 8 16 4 4 4 9 9 18 1 1 1 6 6 12 2 2 2 7 7 13 1 1 1 3 3 22 2 2 2 4 4 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 6 10 10 7 11 11 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 12 20 12 20 20 7 13 21 13 21 21 3 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 105.346 105.347 112.8953 113.0364 102.5815 112.8932 113.0323 102.5763 109.11 110.7239 109.6993 109.7029 110.7085 106.8831 100.2259 112.783 111.4826 112.1801 110.8539 109.1205 100.229 112.7813 111.4998 112.168 110.8543 109.1145 104.8762 109.9144 107.5605 113.5046 110.8683 109.852 104.8736 109.9087 107.5587 113.5109 110.8714 109.8521 108.6816 108.32 106.4622 111.5391 113.0345 108.5823 108.6779 108.3217 106.4669 111.5349 113.0323 108.5865 111.2296 110.3096 111.0796 108.7217 108.7973 106.559 111.0765 111.2298 110.3121 108.7959 106.5586 108.7241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 11 11 11 9 9 9 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 6 6 6 20 20 20 2 2 2 7 7 7 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 10 10 10 9 9 9 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 12 20 3 22 23 7 13 21 4 24 25 4 14 15 4 14 15 8 16 17 8 16 17 1 22 23 1 22 23 3 14 15 3 14 15 9 18 19 9 18 19 2 24 25 2 24 25 1 12 20 1 12 20 1 12 20 2 13 21 2 13 21 2 13 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -22.3732 -144.7261 95.7035 -3.578 -124.9237 118.4693 -22.3701 -144.7259 95.708 -3.5864 -124.9259 118.4588 -179.1436 60.0208 -57.7072 64.9738 -55.8617 -173.5898 -162.6026 77.9356 -45.2326 -40.6316 -160.0934 76.7383 150.8989 -89.7492 32.9407 29.0239 148.3758 -88.9343 -179.2427 -57.7851 59.9358 64.8857 -173.6567 -55.9357 -162.6033 77.9479 -45.2242 -40.6419 -160.0906 76.7373 150.9009 -89.75 32.9407 29.0341 148.3832 -88.9261 39.75 159.7397 -76.0581 159.6496 -80.3608 43.8415 -78.0856 41.904 166.1063 39.7558 159.7402 -76.0503 159.6498 -80.3657 43.8438 -78.1013 41.8831 166.0926 178.6772 -60.5964 57.3308 61.5913 -177.6822 -59.755 -63.1601 57.5663 175.4935 57.3343 178.6768 -60.592 -59.7483 61.5942 -177.6746 175.4915 -63.166 57.5652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6555 NPrTT= 32712 LenC2= 6023 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.91D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.00552 0.00660 0.00778 0.00896 0.00976 0.01087 0.01090 0.01368 0.02350 0.03801 0.03969 0.04077 0.04173 0.04444 0.04580 0.05505 0.05701 0.05705 0.05790 0.05810 0.05933 0.06008 0.06412 0.06419 0.06760 0.07627 0.07682 0.07911 0.07989 0.08355 0.08454 0.08856 0.09010 0.09607 0.11040 0.11051 0.11166 0.11205 0.12903 0.14983 0.15041 0.15709 0.15755 0.15878 0.16000 0.16000 0.16000 0.16031 0.16158 0.19783 0.20570 0.20678 0.21884 0.25024 0.28662 0.29178 0.30740 0.31276 0.31528 0.32432 0.33879 0.33910 0.33928 0.33946 0.33972 0.34043 0.34069 0.34192 0.34218 0.34226 0.34229 0.34285 0.34293 0.34311 0.34340 0.34357 0.34418 0.34521 0.35106 0.36253 0.37248 0.37716 0.38092 0.38586 0.39143 0.41522 RFO step: Lambda=-2.81017419D-07. 1 2 3 0.00191648 0.00000213 0.00000000 0.00000153 0.00000105 0.00000105 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 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 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 2.82480 2.78040 2.82480 2.78040 2.77118 2.80113 2.81262 2.77119 2.80114 2.81262 2.11727 2.11728 2.91383 2.08616 2.11446 2.91384 2.08616 2.11446 2.88634 2.09621 2.88635 2.09621 2.08572 2.11123 2.08572 2.11124 2.08987 2.08519 2.08653 2.08653 2.08987 2.08519 1.88928 1.88929 2.03019 2.00259 1.85248 2.03017 2.00256 1.85246 1.90961 1.96491 1.87377 1.87377 1.96489 1.87825 1.77216 1.93542 1.97333 1.96393 1.91762 1.90005 1.77216 1.93541 1.97332 1.96394 1.91762 1.90006 1.80416 1.89369 1.88587 2.02551 1.91082 1.93498 1.80417 1.89370 1.88586 2.02550 1.91083 1.93497 1.84495 1.92519 1.88841 1.93495 1.96055 1.90847 1.84495 1.92518 1.88842 1.93496 1.96053 1.90847 1.93096 1.92215 1.93044 1.88911 1.90108 1.88905 1.93044 1.93096 1.92214 1.90108 1.88905 1.88911 -0.36925 -2.52910 1.65495 -0.03301 -2.12573 2.07058 -0.36914 -2.52899 1.65506 -0.03313 -2.12586 2.07044 -2.99023 1.21104 -0.85290 1.11635 -0.96557 -3.02951 -2.91264 1.28029 -0.85937 -0.66129 -2.75154 1.39199 2.71291 -1.48398 0.65707 0.44553 2.53184 -1.61030 -2.99033 -0.85298 1.21095 1.11634 -3.02950 -0.96557 -2.91259 1.28033 -0.85932 -0.66132 -2.75158 1.39195 2.71293 -1.48396 0.65708 0.44563 2.53193 -1.61021 0.62381 2.69441 -1.38258 2.69374 -1.51885 0.68735 -1.46934 0.60126 2.80745 0.62377 2.69438 -1.38262 2.69370 -1.51888 0.68731 -1.46937 0.60124 2.80743 -3.11249 -1.02475 1.06259 1.14984 -3.04560 -0.95826 -1.04417 1.04358 3.13091 1.06259 -3.11249 -1.02475 -0.95828 1.14983 -3.04561 3.13091 -1.04417 1.04357 -0.00017 0.00008 -0.00017 0.00008 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00003 0.00007 -0.00001 0.00003 0.00007 -0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 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 -0.00002 0.00001 0.00001 0.00000 -0.00056 0.00010 -0.00056 0.00010 -0.00019 -0.00010 -0.00029 -0.00019 -0.00010 -0.00029 0.00017 0.00017 0.00008 -0.00005 0.00023 0.00008 -0.00005 0.00023 -0.00005 0.00019 -0.00005 0.00019 0.00013 0.00024 0.00013 0.00024 0.00001 0.00005 0.00004 0.00004 0.00001 0.00005 0.00007 0.00007 0.00021 0.00019 0.00008 0.00021 0.00019 0.00008 0.00002 0.00011 -0.00011 -0.00011 0.00011 -0.00002 -0.00023 0.00010 0.00003 0.00026 -0.00017 0.00000 -0.00023 0.00010 0.00004 0.00026 -0.00017 0.00000 -0.00020 0.00036 0.00038 0.00005 -0.00036 -0.00017 -0.00020 0.00036 0.00038 0.00005 -0.00036 -0.00017 -0.00015 0.00009 -0.00007 0.00031 0.00017 -0.00035 -0.00015 0.00010 -0.00007 0.00031 0.00018 -0.00035 -0.00031 0.00005 0.00021 0.00009 0.00010 -0.00015 0.00021 -0.00031 0.00005 0.00010 -0.00015 0.00009 -0.00109 -0.00122 -0.00144 0.00094 0.00060 0.00102 -0.00109 -0.00122 -0.00144 0.00094 0.00061 0.00102 -0.00040 -0.00035 -0.00032 -0.00088 -0.00083 -0.00079 -0.00078 -0.00100 -0.00110 -0.00029 -0.00051 -0.00062 0.00014 0.00033 0.00023 -0.00036 -0.00017 -0.00027 -0.00041 -0.00033 -0.00037 -0.00090 -0.00082 -0.00085 -0.00079 -0.00100 -0.00111 -0.00029 -0.00051 -0.00061 0.00014 0.00033 0.00023 -0.00036 -0.00017 -0.00027 0.00079 0.00113 0.00061 0.00089 0.00123 0.00071 0.00095 0.00129 0.00077 0.00079 0.00113 0.00061 0.00089 0.00123 0.00071 0.00095 0.00129 0.00077 -0.00068 -0.00073 -0.00074 -0.00071 -0.00077 -0.00078 -0.00009 -0.00014 -0.00016 -0.00075 -0.00068 -0.00073 -0.00078 -0.00072 -0.00077 -0.00016 -0.00010 -0.00015 -0.00028 0.00018 -0.00028 0.00018 0.00007 -0.00005 0.00004 0.00007 -0.00005 0.00004 -0.00004 -0.00004 0.00019 0.00002 -0.00009 0.00019 0.00002 -0.00009 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00017 -0.00005 -0.00017 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 -0.00014 -0.00014 0.00033 0.00027 0.00014 0.00033 0.00027 0.00014 0.00001 -0.00007 0.00011 0.00011 -0.00006 -0.00012 -0.00012 -0.00003 -0.00013 0.00018 -0.00001 0.00010 -0.00012 -0.00003 -0.00013 0.00018 -0.00001 0.00010 0.00001 -0.00016 0.00019 0.00006 -0.00007 -0.00001 0.00000 -0.00016 0.00019 0.00006 -0.00007 -0.00001 0.00009 0.00003 -0.00024 -0.00016 0.00016 0.00011 0.00009 0.00003 -0.00024 -0.00016 0.00016 0.00011 0.00001 0.00009 -0.00010 -0.00009 -0.00001 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0.00000 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00007 -0.00007 0.00054 0.00046 0.00022 0.00055 0.00046 0.00022 0.00004 0.00004 0.00001 0.00001 0.00005 -0.00014 -0.00036 0.00007 -0.00009 0.00044 -0.00018 0.00010 -0.00036 0.00007 -0.00009 0.00044 -0.00018 0.00010 -0.00019 0.00020 0.00057 0.00011 -0.00043 -0.00019 -0.00019 0.00020 0.00057 0.00011 -0.00043 -0.00019 -0.00007 0.00013 -0.00031 0.00016 0.00034 -0.00024 -0.00007 0.00013 -0.00031 0.00016 0.00034 -0.00024 -0.00030 0.00014 0.00012 0.00000 0.00009 -0.00004 0.00011 -0.00030 0.00014 0.00009 -0.00004 0.00000 -0.00231 -0.00243 -0.00264 0.00235 0.00214 0.00255 -0.00231 -0.00244 -0.00265 0.00236 0.00215 0.00256 0.00012 0.00006 0.00020 -0.00111 -0.00117 -0.00103 -0.00116 -0.00151 -0.00163 0.00006 -0.00028 -0.00040 -0.00013 0.00006 0.00010 -0.00139 -0.00119 -0.00115 0.00010 0.00018 0.00004 -0.00114 -0.00106 -0.00120 -0.00117 -0.00151 -0.00163 0.00007 -0.00028 -0.00039 -0.00013 0.00007 0.00011 -0.00140 -0.00120 -0.00116 0.00134 0.00151 0.00097 0.00142 0.00159 0.00104 0.00172 0.00189 0.00134 0.00134 0.00151 0.00097 0.00142 0.00159 0.00105 0.00172 0.00189 0.00135 -0.00123 -0.00133 -0.00122 -0.00119 -0.00130 -0.00118 -0.00052 -0.00063 -0.00051 -0.00122 -0.00123 -0.00134 -0.00119 -0.00120 -0.00130 -0.00052 -0.00053 -0.00063 2.82396 2.78069 2.82396 2.78068 2.77106 2.80098 2.81237 2.77107 2.80099 2.81237 2.11741 2.11741 2.91411 2.08613 2.11459 2.91411 2.08613 2.11459 2.88628 2.09641 2.88628 2.09641 2.08580 2.11131 2.08580 2.11131 2.08987 2.08522 2.08654 2.08654 2.08987 2.08522 1.88921 1.88922 2.03073 2.00305 1.85270 2.03071 2.00302 1.85268 1.90965 1.96495 1.87377 1.87377 1.96494 1.87811 1.77180 1.93549 1.97324 1.96437 1.91744 1.90015 1.77181 1.93549 1.97322 1.96437 1.91744 1.90016 1.80397 1.89389 1.88644 2.02562 1.91039 1.93479 1.80398 1.89390 1.88643 2.02561 1.91040 1.93478 1.84489 1.92532 1.88810 1.93510 1.96088 1.90822 1.84489 1.92531 1.88811 1.93511 1.96087 1.90822 1.93066 1.92229 1.93055 1.88911 1.90117 1.88902 1.93056 1.93066 1.92228 1.90116 1.88902 1.88911 -0.37155 -2.53152 1.65231 -0.03065 -2.12359 2.07312 -0.37145 -2.53143 1.65241 -0.03077 -2.12371 2.07300 -2.99011 1.21109 -0.85271 1.11525 -0.96674 -3.03053 -2.91380 1.27878 -0.86099 -0.66122 -2.75182 1.39159 2.71277 -1.48392 0.65718 0.44414 2.53064 -1.61145 -2.99023 -0.85281 1.21099 1.11520 -3.03056 -0.96677 -2.91376 1.27882 -0.86095 -0.66125 -2.75186 1.39156 2.71280 -1.48389 0.65719 0.44423 2.53073 -1.61137 0.62515 2.69592 -1.38162 2.69515 -1.51726 0.68839 -1.46762 0.60314 2.80879 0.62511 2.69589 -1.38165 2.69512 -1.51728 0.68836 -1.46765 0.60313 2.80877 -3.11372 -1.02608 1.06137 1.14865 -3.04690 -0.95944 -1.04469 1.04295 3.13041 1.06137 -3.11372 -1.02609 -0.95946 1.14863 -3.04692 3.13039 -1.04470 1.04294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000026 0.006061 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.170476e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 8 10 9 11 5 6 10 5 7 11 14 15 8 16 17 9 18 19 12 20 13 21 22 23 24 25 26 27 28 29 30 31 1.4948 1.4713 1.4948 1.4713 1.4664 1.4823 1.4884 1.4664 1.4823 1.4884 1.1204 1.1204 1.5419 1.104 1.1189 1.5419 1.1039 1.1189 1.5274 1.1093 1.5274 1.1093 1.1037 1.1172 1.1037 1.1172 1.1059 1.1034 1.1041 1.1041 1.1059 1.1034 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 5 5 6 5 5 7 3 3 3 4 4 14 3 3 3 8 8 16 4 4 4 9 9 18 1 1 1 6 6 12 2 2 2 7 7 13 1 1 1 3 3 22 2 2 2 4 4 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 6 10 10 7 11 11 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 12 20 12 20 20 7 13 21 13 21 21 3 22 23 22 23 23 4 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.248 108.2483 116.3214 114.7401 106.1395 116.32 114.7384 106.1381 109.4127 112.5809 107.3588 107.359 112.5801 107.6157 101.5372 110.8912 113.0635 112.5251 109.8715 108.8649 101.5375 110.8911 113.0627 112.5253 109.8714 108.8652 103.3708 108.5006 108.0523 116.053 109.4822 110.8661 103.3713 108.5011 108.0519 116.0527 109.4825 110.8656 105.708 110.3052 108.198 110.8643 112.3311 109.3471 105.7081 110.3047 108.1986 110.8648 112.3304 109.3471 110.6361 110.1309 110.6059 108.2382 108.9236 108.2348 110.6061 110.6361 110.1308 108.9236 108.2347 108.2381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 11 11 11 9 9 9 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 6 6 6 20 20 20 2 2 2 7 7 7 21 21 1 1 1 1 1 1 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 10 10 10 9 9 9 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 12 20 3 22 23 7 13 21 4 24 25 4 14 15 4 14 15 8 16 17 8 16 17 1 22 23 1 22 23 3 14 15 3 14 15 9 18 19 9 18 19 2 24 25 2 24 25 1 12 20 1 12 20 1 12 20 2 13 21 2 13 21 2 13 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -21.1562 -144.9066 94.8218 -1.8911 -121.7952 118.6352 -21.1502 -144.9007 94.8282 -1.8984 -121.8029 118.6275 -171.3274 69.3872 -48.8677 63.9624 -55.323 -173.5779 -166.8818 73.3552 -49.238 -37.8889 -157.6519 79.7549 155.438 -85.0257 37.6474 25.5272 145.0635 -92.2634 -171.333 -48.8723 69.3822 63.9615 -173.5778 -55.3232 -166.8789 73.3577 -49.2353 -37.8906 -157.654 79.753 155.4392 -85.0248 37.6481 25.5327 145.0688 -92.2583 35.7418 154.3781 -79.2161 154.3399 -87.0237 39.382 -84.1869 34.4494 160.8551 35.7394 154.3766 -79.2184 154.3377 -87.0252 39.3799 -84.1886 34.4486 160.8537 -178.3326 -58.7136 60.8819 65.881 -174.5 -54.9045 -59.8263 59.7927 179.3882 60.8819 -178.3325 -58.7136 -54.9053 65.8803 -174.5008 179.3877 -59.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31OONNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.168518 0.000000 2.354485 4.291122 0.000000 4.291836 2.354508 2.369192 0.000000 3.609379 3.609459 1.454035 1.454119 0.000000 2.345769 5.635138 1.459197 3.691511 2.427834 0.000000 5.636298 2.345701 3.691457 1.459167 2.427849 4.853211 0.000000 1.437392 6.453133 2.287186 4.624877 3.623362 1.521139 5.948078 0.000000 6.454235 1.437402 4.624672 2.287184 3.623415 5.947762 1.521097 6.874506 0.000000 1.437364 4.849920 1.460420 2.896482 2.430836 2.278264 4.232567 2.285970 5.034202 0.000000 4.849393 1.437392 2.895586 1.460487 2.430904 4.231258 2.278209 5.032856 2.286016 3.591167 0.000000 2.418572 7.919449 3.664562 5.977049 4.841891 2.540127 7.214499 1.516169 8.257026 3.553622 6.500110 0.000000 7.920436 2.418480 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0.000000 4.395933 2.123683 2.901610 2.145605 2.970702 4.219997 3.280107 4.695304 3.166911 3.315600 1.103715 6.220872 4.484500 3.935743 3.412085 4.411217 5.054227 4.090559 3.886083 4.483466 3.387639 2.745973 4.025796 0.000000 5.236803 2.107064 3.118489 2.174171 2.654360 4.159830 2.935377 5.108289 3.134010 4.166785 1.117217 6.560000 4.097884 3.686303 2.467743 3.988693 4.884436 3.968058 2.984481 4.957704 3.878234 4.025796 4.772427 1.812010 0.000000 3.425314 8.475268 4.256576 6.635682 5.420629 2.923887 7.912032 2.178664 8.962815 4.493829 7.009025 1.105912 10.298185 5.642953 5.490907 3.055638 3.023007 8.148782 8.104366 2.532513 9.214965 5.330616 4.999866 6.719394 6.826469 0.000000 2.688666 8.597637 4.456707 6.781864 5.792078 3.539545 8.130518 2.170387 9.046359 4.099645 7.184088 1.103435 10.495054 5.977432 6.180978 4.075803 3.740249 8.268230 8.553840 2.523395 9.084906 4.767563 4.574652 6.692266 7.256425 1.790096 0.000000 2.713921 8.280891 3.935598 6.177757 4.980463 2.839984 7.351766 2.176949 8.494814 3.754635 6.883573 1.104146 9.874516 4.892978 5.327338 3.515823 2.505490 7.354821 7.669078 3.102576 8.607003 4.715934 3.896505 6.649766 6.940098 1.798387 1.788625 0.000000 8.280900 2.713934 6.177687 3.935593 4.980415 7.351642 2.839988 8.494694 2.176954 6.883612 3.754577 9.874428 1.104146 5.327339 4.892845 7.354589 7.669042 3.515844 2.505490 8.606769 3.102576 6.649839 6.940209 4.715900 3.896354 10.249769 10.630572 9.959720 0.000000 8.475395 3.425319 6.635679 4.256579 5.420603 7.912006 2.923877 8.962823 2.178666 7.009159 4.493807 10.298251 1.105912 5.490918 5.642834 8.148647 8.104428 3.055644 3.022981 9.214856 2.532510 6.719573 6.826664 5.330654 4.999756 10.827735 10.995014 10.249926 1.798387 0.000000 8.597730 2.688675 6.781854 4.456716 5.792063 8.130464 3.539544 9.046316 2.170387 7.184187 4.099636 10.495049 1.103435 6.180993 5.977344 8.268070 8.553870 4.075807 3.740243 9.084743 2.523385 6.692403 7.256571 4.767603 4.574581 10.994936 11.113013 10.630657 1.788625 1.790095 0.000000 2.7966337 0.2981204 0.2950574 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= 162 162 162 162 162 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 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= 6555 NPrTT= 32712 LenC2= 5999 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.25D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -612.614503831517 -612.686325430259 -0.071821598741 -612.823263005733 -0.136937575474 -612.826887564417 -0.003624558684 -612.831728118508 -0.004840554091 -612.831791879252 -0.000063760745 -612.831799453576 -0.000007574324 -612.831933304484 -0.000133850908 -612.831933407375 -0.000000102891 -612.831933498678 -0.000000091303 -612.831933521578 -0.000000022899 -612.831933524124 -0.000000002547 -612.831933524221 -0.000000000096 -612.831933524250 -0.000000000029 -612.831933524 14 6.109854548383e+02 -3.169027790812e+03 1.075749221775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47280225e-04 -1.44411324e+00 -4.79968000e-04 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 8 7 7 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 0.006462712 0.007455587 0.010497482 -0.006424512 0.007470127 -0.010509413 -0.004400883 -0.004281430 -0.009362042 0.004411611 -0.004286400 0.009347324 -0.000048565 0.009804590 -0.000027598 0.003808462 0.001531574 -0.014904707 -0.003839246 0.001519936 0.015006703 0.026595863 -0.011891669 -0.016017389 -0.026613989 -0.011831030 0.015993347 -0.017757549 0.023953147 0.020736648 0.017782427 0.023962515 -0.020671366 0.005402912 0.002848796 0.004004852 -0.005414221 0.002852237 -0.004042232 -0.001173710 -0.006814528 0.012674908 0.001187551 -0.006818353 -0.012666367 -0.001306103 -0.001761931 -0.005496313 0.004967437 -0.010255189 0.007874973 0.001306825 -0.001767196 0.005483439 -0.004940879 -0.010264033 -0.007921762 -0.001244439 0.001327228 -0.009799912 0.001237341 0.001285217 0.009766575 -0.006429560 0.004015993 0.000332075 -0.006372395 -0.007764653 0.010603987 0.006417703 0.004000220 -0.000332340 0.006376068 -0.007751938 -0.010605208 0.002498212 -0.003050042 -0.005979313 0.004409125 0.004483070 -0.000757496 -0.001631001 -0.004691894 0.004483389 0.001632661 -0.004674779 -0.004468680 -0.002515992 -0.003063409 0.005992496 -0.004383866 0.004458236 0.000763939 0.026613989 0.009320323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.849313121534 -612.849331990165 -0.000018868630 -612.849331178800 0.000000811365 -612.849332467355 -0.000001288555 -612.849332474083 -0.000000006728 -612.849332477254 -0.000000003172 -612.849332477418 -0.000000000164 -612.849332477428 -0.000000000010 -612.849332477 8 6.098956225640e+02 -3.136021398070e+03 1.060140614881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 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 -18.753978 -18.753977 -13.998943 -13.998941 -9.958825 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0.679373 0.717735 0.720444 0.791371 0.798208 0.837698 0.844938 0.861222 0.870397 0.893500 0.907431 0.926296 0.926760 0.939531 0.945056 0.957914 0.996994 1.012586 1.014810 1.039069 1.053827 1.072975 1.077263 1.083653 1.085334 1.085660 1.097397 1.120499 1.132711 1.157640 1.169468 1.178174 1.203775 1.236578 1.244165 1.263584 1.310247 1.316254 1.490748 1.601998 1.754848 1.759608 22.447935 22.480202 22.517641 22.528343 22.573377 22.605681 22.614165 22.633746 22.634378 31.523446 31.545663 41.541795 41.548679 29.117981 29.118035 22.047532 22.047864 15.959277 15.959876 15.959361 15.960038 15.960222 15.957189 15.957487 15.956226 15.956307 2.192971 2.262913 2.018294 2.118340 1.542173 1.524628 1.580893 1.500580 1.600832 1.706519 1.456095 1.508577 1.524884 1.068472 1.303001 1.122167 1.302668 1.334074 1.275921 1.223720 1.204591 1.293732 1.138783 1.134995 1.413531 1.330020 1.336397 1.381345 1.376093 1.467051 1.198674 1.398102 2.151408 2.228630 2.154138 2.205516 1.687154 1.722533 1.692532 1.805296 1.838953 1.334113 1.628322 1.111979 1.404006 1.157539 1.209573 1.422574 1.446076 1.212095 1.226850 1.529548 1.166838 1.821546 1.267167 1.546749 1.238726 1.579450 1.379253 1.265070 1.108889 1.459954 1.218820 1.127452 1.320982 1.305646 1.722605 1.671010 1.504252 1.649828 1.858196 1.444811 1.493089 1.302968 1.467613 1.576548 1.394290 1.895891 1.686628 2.063590 1.926754 1.759725 2.235155 2.085115 2.212039 2.410249 1.913035 2.227640 2.095646 2.255580 2.495691 2.302906 1.896336 2.082789 1.730588 1.577827 1.800345 2.284022 2.403564 2.492098 2.353621 2.500282 2.549440 2.859042 2.879061 2.895419 2.649252 2.726033 2.902874 3.025714 2.829926 2.897410 2.787561 3.012150 2.707299 2.909964 2.876587 2.850199 2.879461 2.629722 2.599896 2.613973 2.701801 2.614004 2.591483 2.601852 2.673064 2.684510 2.732189 2.845685 2.950652 2.582299 2.696199 2.968005 2.733373 3.011331 4.072890 4.067310 5.015576 5.114310 57.394771 57.401811 57.406238 57.404102 57.397207 57.392812 57.398222 57.379563 57.377685 80.075390 80.072915 105.846689 105.845635 6.098956225640D+02 PT1072.500S Sun Jul 2 23:50:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N 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 -0.250008 -0.250032 -0.091972 -0.091906 -0.388581 -0.427729 -0.427764 -0.029997 -0.029986 -0.277234 -0.277203 -0.712674 -0.712647 0.215205 0.215138 0.245272 0.193432 0.245243 0.193442 0.222988 0.222965 0.239381 0.199352 0.239364 0.199385 0.208516 0.239001 0.220781 0.220761 0.208516 0.238990 0.00000 -9.95882 -9.95860 -9.95088 -9.95088 -9.92931 -9.92930 -9.88757 -9.88757 -0.94313 -0.93974 -0.85440 -0.80590 -0.71144 -0.70701 -0.64887 -0.62058 -0.61710 -0.56043 -0.53817 -0.52841 -0.51198 -0.46110 -0.44918 -0.44576 -0.44020 -0.40152 -0.39762 -0.39379 -0.39343 -0.37879 -0.36587 -0.35554 -0.35144 -0.34119 -0.33495 -0.33457 -0.32926 -0.32311 -0.31402 -0.30258 -0.27146 -0.26970 -0.20082 -0.19594 -0.17582 -0.17458 0.05433 0.06099 0.06665 0.07700 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13243 0.85933 0.94881 0.90999 0.99786 1.27554 1.12573 0.24797 0.45288 0.33720 1.13243 0.85933 0.94881 0.90998 0.99786 1.27539 1.12589 0.24795 0.45281 0.33728 1.15940 0.83084 0.83394 0.73992 0.91944 1.02377 1.07728 0.09648 0.21005 0.24253 1.15940 0.83084 0.83395 0.73994 0.91943 1.02360 1.07744 0.09648 0.20988 0.24269 1.17437 0.81426 0.73875 0.62948 0.78814 0.85584 0.96092 0.01939 0.10548 0.26138 1.17433 0.81420 0.73465 0.62788 0.80371 0.89384 0.93908 0.04474 0.12467 0.24298 1.17433 0.81420 0.73465 0.62788 0.80370 0.89383 0.93910 0.04473 0.12465 0.24301 1.17450 0.81407 0.74917 0.53279 0.88617 0.85465 0.78815 0.02610 0.11073 0.07152 1.17450 0.81407 0.74917 0.53279 0.88616 0.85453 0.78829 0.02610 0.11068 0.07158 1.17449 0.81415 0.75820 0.59167 0.73603 0.93167 0.87660 0.06010 0.17947 0.10809 1.17449 0.81415 0.75820 0.59167 0.73604 0.93160 0.87665 0.06011 0.17942 0.10815 1.17423 0.81433 0.72811 0.68123 0.87309 0.92333 0.92158 0.14639 0.22768 0.20749 1.17423 0.81433 0.72811 0.68123 0.87309 0.92333 0.92157 0.14639 0.22768 0.20749 0.51349 0.28215 0.51349 0.28215 0.51443 0.25028 0.51093 0.30238 0.51443 0.25028 0.51093 0.30239 0.51742 0.26518 0.51742 0.26518 0.51789 0.24846 0.51541 0.29466 0.51789 0.24846 0.51541 0.29467 0.50810 0.28754 0.50868 0.25212 0.50877 0.27082 0.50877 0.27083 0.50810 0.28754 0.50868 0.25212 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 O N N 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 -0.287733 -0.287730 -0.133648 -0.133635 -0.348004 -0.400085 -0.400091 -0.007864 -0.007865 -0.230469 -0.230473 -0.697461 -0.697459 0.204368 0.204362 0.235292 0.186684 0.235296 0.186682 0.217396 0.217397 0.233645 0.189923 0.233649 0.189916 0.204352 0.239200 0.220401 0.220400 0.204352 0.239200 0.00000 -6.52081404e-05 -1.39371735e+00 -3.98716950e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -3.5425 -0.0010 3.5425 -79.5110 -80.8064 -80.0092 0.0031 -10.5251 0.0004 0.5979 -0.6975 0.0997 0.0031 -10.5251 0.0004 -0.0027 13.5118 0.0250 0.0088 -23.4804 0.0005 -0.0011 -0.5057 0.0129 -9.4385 -4264.7423 -370.6657 -305.4669 0.0793 -124.9433 0.0624 -0.0111 -0.2129 -0.0052 -823.5879 -803.3215 -109.7177 -0.0005 -5.6866 0.0186 0 -612.8493325 7.148E-9 5.776E-5 0.4444951,-0.5185971,0.074102,0.0023155,-7.8251228,0.0003104 C01 [X(C9H18N2O2)] -0.0000652 -1.3937174 -0.0003987 @ 0.000163359 -0.000140534 -0.000101638 -0.000163492 -0.000140804 0.000101138 0.000005298 -0.000011213 0.000004715 -0.000006424 -0.000012540 -0.000004595 -0.000000338 0.000013496 -0.000000128 -0.000004933 -0.000031049 -0.000094840 0.000006482 -0.000029955 0.000094461 -0.000009567 0.000148023 0.000216274 0.000009202 0.000148262 -0.000215660 -0.000099983 0.000006178 -0.000008154 0.000100408 0.000006487 0.000008308 -0.000004875 0.000022842 0.000034961 0.000004853 0.000022934 -0.000035047 0.000003935 -0.000016095 0.000020690 -0.000003825 -0.000016300 -0.000020499 -0.000030156 -0.000003166 0.000012812 0.000005823 -0.000005813 0.000036393 0.000029958 -0.000003331 -0.000012709 -0.000005922 -0.000005993 -0.000036535 -0.000013615 0.000000935 -0.000052290 0.000013724 0.000000831 0.000052188 -0.000003123 0.000003250 -0.000015497 0.000013537 0.000016419 0.000011604 0.000003253 0.000003124 0.000015548 -0.000013614 0.000016655 -0.000011580 -0.000011999 -0.000001909 -0.000013665 0.000009554 0.000000970 -0.000012434 -0.000002796 0.000004540 0.000002996 0.000002820 0.000004677 -0.000002973 0.000011996 -0.000001911 0.000013669 -0.000009539 0.000000992 0.000012487 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31OONNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000128328 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,6,7,5,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31OONNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27698.inp" -scrdir="/scratch/" chk=000128328-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 000128328 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 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000210 0.000056 0.088054 0.030738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.708784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.1358636387 166 384 166 51 51 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 0 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31OONNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.193097 0.000000 2.359198 4.357827 0.000000 4.357859 2.359199 2.393833 0.000000 3.669261 3.669256 1.466444 1.466449 0.000000 2.382873 5.707784 1.482294 3.758873 2.505059 0.000000 5.707858 2.382881 3.758874 1.482300 2.505050 5.000513 0.000000 1.494820 6.516577 2.342865 4.714198 3.719691 1.541935 6.088190 0.000000 6.516677 1.494819 4.714210 2.342877 3.719691 6.088181 1.541936 7.001659 0.000000 1.471327 4.881488 1.488374 2.956077 2.488488 2.374657 4.271837 2.403470 5.076987 0.000000 4.881480 1.471325 2.956040 1.488376 2.488471 4.271749 2.374642 5.076883 2.403472 3.650477 0.000000 2.452828 8.008791 3.725894 6.093886 4.967449 2.603697 7.391945 1.527387 8.413213 3.649277 6.569580 0.000000 8.008872 2.452836 6.093864 3.725897 4.967423 7.391886 2.603694 8.413170 1.527389 6.569674 3.649251 9.812501 0.000000 3.909274 4.400524 2.160459 2.094331 1.120414 2.896587 2.661085 4.100398 4.086160 2.766658 3.423107 5.126155 5.257524 0.000000 4.400513 3.909252 2.094324 2.160455 1.120414 2.661066 2.896523 4.086137 4.100342 3.423115 2.766622 5.257513 5.126049 1.808440 0.000000 3.341685 5.818845 2.140782 4.131967 2.897654 1.103950 5.312932 2.213701 6.355987 3.328382 4.384305 3.118372 7.545476 3.463360 2.620970 0.000000 2.838296 6.317591 2.179146 4.159380 2.762216 1.118924 5.197458 2.191451 6.466983 2.833658 4.958111 2.707946 7.717540 2.716652 2.906371 1.808173 0.000000 5.818983 3.341685 4.132005 2.140785 2.897659 5.312998 1.103950 6.356078 2.213704 4.384447 3.328377 7.545637 3.118382 2.620998 3.463307 5.785798 5.319401 0.000000 6.317594 2.838320 4.159323 2.179143 2.762169 5.197382 1.118924 6.466915 2.191452 4.958143 2.833614 7.717513 2.707935 2.906368 2.716533 5.319254 5.325611 1.808178 0.000000 2.119586 6.450587 2.740693 4.980351 4.164916 2.179205 6.424409 1.109268 7.157190 2.932459 5.014499 2.184111 8.552537 4.774907 4.429356 2.436445 3.087785 6.845311 6.797450 0.000000 6.450790 2.119578 4.980436 2.740728 4.164958 6.424488 2.179210 7.157295 1.109268 5.014688 2.932511 8.552695 2.184107 4.429404 4.774894 6.845310 6.797601 2.436443 3.087786 7.338497 0.000000 2.123692 4.395949 2.145598 2.901656 2.970723 3.280090 4.220107 3.166863 4.695440 1.103717 3.315613 4.484481 6.221003 3.412126 3.935752 4.090522 3.886114 4.411383 5.054284 3.387511 4.483697 0.000000 2.107057 5.236838 2.174175 3.118538 2.654395 2.935443 4.159960 3.134058 5.108427 1.117215 4.166803 4.097988 6.560148 2.467805 3.686337 3.968115 2.984602 3.988883 4.884528 3.878223 4.957905 1.812010 0.000000 4.395934 2.123682 2.901610 2.145606 2.970702 4.219997 3.280106 4.695304 3.166911 3.315600 1.103715 6.220872 4.484500 3.935743 3.412085 4.411217 5.054227 4.090559 3.886083 4.483467 3.387639 2.745973 4.025796 0.000000 5.236804 2.107064 3.118489 2.174171 2.654359 4.159830 2.935376 5.108289 3.134010 4.166786 1.117218 6.559999 4.097884 3.686304 2.467743 3.988693 4.884435 3.968058 2.984481 4.957704 3.878234 4.025796 4.772427 1.812010 0.000000 3.425314 8.475267 4.256575 6.635682 5.420628 2.923887 7.912032 2.178665 8.962816 4.493829 7.009025 1.105912 10.298185 5.642953 5.490906 3.055637 3.023007 8.148781 8.104366 2.532513 9.214965 5.330616 4.999866 6.719394 6.826469 0.000000 2.688666 8.597637 4.456707 6.781864 5.792078 3.539545 8.130518 2.170386 9.046359 4.099644 7.184088 1.103436 10.495054 5.977432 6.180977 4.075803 3.740249 8.268229 8.553840 2.523394 9.084906 4.767563 4.574652 6.692266 7.256425 1.790096 0.000000 2.713920 8.280890 3.935597 6.177756 4.980463 2.839984 7.351766 2.176949 8.494814 3.754634 6.883572 1.104146 9.874515 4.892978 5.327338 3.515822 2.505490 7.354821 7.669078 3.102575 8.607003 4.715934 3.896505 6.649765 6.940098 1.798387 1.788624 0.000000 8.280900 2.713935 6.177687 3.935593 4.980414 7.351642 2.839988 8.494694 2.176954 6.883613 3.754577 9.874428 1.104146 5.327339 4.892845 7.354589 7.669041 3.515845 2.505489 8.606769 3.102576 6.649839 6.940208 4.715899 3.896354 10.249769 10.630571 9.959720 0.000000 8.475395 3.425319 6.635679 4.256579 5.420603 7.912006 2.923878 8.962823 2.178665 7.009160 4.493807 10.298251 1.105912 5.490918 5.642835 8.148647 8.104428 3.055645 3.022981 9.214857 2.532510 6.719573 6.826664 5.330654 4.999756 10.827735 10.995014 10.249926 1.798387 0.000000 8.597730 2.688675 6.781854 4.456715 5.792063 8.130463 3.539543 9.046316 2.170386 7.184188 4.099637 10.495048 1.103435 6.180993 5.977344 8.268071 8.553869 4.075807 3.740243 9.084744 2.523385 6.692402 7.256570 4.767603 4.574581 10.994936 11.113013 10.630657 1.788625 1.790094 0.000000 C9H18N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:12,13,6,7,5,10,11,8,9,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:31OONNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s1s6;s2s7;s1s3;s2s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7966340 0.2981204 0.2950575 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= 6555 NPrTT= 32712 LenC2= 5999 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.25D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -612.646355652594 -612.708160692901 -0.061805040307 -612.837299983636 -0.129139290736 -612.842877997079 -0.005578013442 -612.849220248481 -0.006342251402 -612.849324455780 -0.000104207299 -612.849331783639 -0.000007327859 -612.849332957068 -0.000001173430 -612.849333183555 -0.000000226486 -612.849333254063 -0.000000070508 -612.849333295175 -0.000000041112 -612.849333298258 -0.000000003083 -612.849333298530 -0.000000000272 -612.849333298544 -0.000000000014 -612.849333298535 0.000000000009 -612.849333299 15 6.098956227546e+02 -3.136021455844e+03 1.060140636152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408321. 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= 13861 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= 6.11D-15 1.04D-09 XBig12= 1.09D+02 2.26D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 8.60D+00 3.59D-01. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 4.52D-02 2.41D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 1.29D-05 3.44D-04. 43 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 9.23D-10 3.54D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 1.38D-13 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.263 0.000 98.451 9.171 0.000 99.050 190.072 0.000 165.857 12.934 0.000 170.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.300S Sun Jul 2 23:56:54 2017 -18.75398 -18.75398 -13.99894 -13.99894 -9.95882 -9.95882 -9.95860 -9.95088 -9.95088 -9.92931 -9.92930 -9.88757 -9.88757 -0.94313 -0.93974 -0.85440 -0.80590 -0.71144 -0.70701 -0.64887 -0.62058 -0.61710 -0.56043 -0.53817 -0.52841 -0.51198 -0.46110 -0.44918 -0.44576 -0.44020 -0.40152 -0.39762 -0.39379 -0.39343 -0.37879 -0.36587 -0.35554 -0.35144 -0.34119 -0.33495 -0.33457 -0.32926 -0.32311 -0.31402 -0.30258 -0.27146 -0.26970 -0.20082 -0.19594 -0.17582 -0.17458 0.05433 0.06099 0.06665 0.07700 0.07861 0.08802 0.10256 0.11503 0.11780 0.11908 0.12870 0.13016 0.14430 0.14670 0.14890 0.15258 0.15454 0.15835 0.16735 0.17064 0.17683 0.18331 0.18650 0.19238 0.19732 0.20671 0.20708 0.22120 0.22231 0.23125 0.24434 0.25243 0.26472 0.27919 0.28070 0.28498 0.30076 0.30620 0.30845 0.30858 0.32727 0.33412 0.35340 0.36252 0.36923 0.37415 0.37822 0.38386 0.39666 0.40813 0.42221 0.43112 0.43169 0.45726 0.46840 0.48187 0.49965 0.52921 0.55999 0.57937 0.67937 0.71773 0.72044 0.79137 0.79821 0.83770 0.84494 0.86122 0.87040 0.89350 0.90743 0.92630 0.92676 0.93953 0.94506 0.95791 0.99699 1.01259 1.01481 1.03907 1.05383 1.07298 1.07726 1.08365 1.08533 1.08566 1.09740 1.12050 1.13271 1.15764 1.16947 1.17817 1.20378 1.23658 1.24417 1.26358 1.31025 1.31625 1.49075 1.60200 1.75485 1.75961 22.44793 22.48020 22.51764 22.52834 22.57338 22.60568 22.61417 22.63375 22.63438 31.52345 31.54566 41.54179 41.54868 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 O N N 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 -0.287731 -0.287729 -0.133650 -0.133637 -0.348002 -0.400080 -0.400086 -0.007870 -0.007871 -0.230466 -0.230470 -0.697459 -0.697457 0.204367 0.204362 0.235291 0.186682 0.235295 0.186680 0.217398 0.217399 0.233644 0.189923 0.233648 0.189916 0.204352 0.239199 0.220401 0.220400 0.204352 0.239199 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 N N C C C C C C C C C -0.287731 -0.287729 -0.133650 -0.133637 0.060726 0.021893 0.021888 0.209529 0.209528 0.193101 0.193094 -0.033507 -0.033506 0.00000 2.62770867e-05 1.39371737e+00 -7.05051594e-05 1.51263474e+02 2.52980486e-04 9.84510395e+01 9.17051867e+00 -2.18048464e-05 9.90496064e+01 -35.6462 -11.0133 -8.9825 0.0005 0.0006 0.0007 1.8555 13.8180 36.1325 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 -32.9460 -2.6841 34.8660 51.1187 74.9565 123.8332 138.1326 203.1125 204.2518 241.9350 262.4085 278.8225 329.8846 350.0986 361.3589 444.1732 456.2569 571.2141 599.9379 636.3109 662.3147 779.9133 780.6634 849.2779 863.0029 894.9246 895.0562 938.9099 941.4107 984.0721 985.7922 1006.8559 1051.8540 1057.7687 1069.7709 1070.1998 1094.2130 1112.4519 1121.1638 1127.5828 1140.2230 1143.3738 1162.3283 1167.6352 1168.7301 1192.2796 1214.1896 1220.0314 1265.5462 1284.7228 1296.9289 1298.9004 1310.8344 1351.3762 1359.3471 1359.3978 1365.3155 1389.5386 1389.8170 1402.1989 1460.0010 1460.0118 1464.1425 1471.6367 1473.9160 1476.9324 1477.4548 1498.9256 1505.3616 2828.5871 2865.4660 2867.3550 2868.5423 2880.7551 2884.7383 2978.0181 2978.1808 2988.4683 2988.5718 3036.9462 3038.7891 3048.2713 3048.6896 3085.4295 3085.4771 3098.7069 3098.7510 2.6752 4.1041 3.5948 3.6065 2.5708 2.9949 2.8650 1.1402 1.0588 2.8592 2.5250 3.0976 2.6133 2.9806 2.1639 2.3840 2.2444 3.3803 3.9487 5.8385 5.8357 3.5337 3.5429 4.5087 3.8099 1.9763 1.9936 1.5391 1.5105 2.9022 3.2063 2.1119 2.1504 2.1175 1.6337 1.6893 1.5646 1.4282 1.5579 1.5547 1.6481 1.6601 2.0570 2.2722 2.0214 2.4678 1.9535 2.3353 1.2814 1.3030 1.2119 1.1713 1.4726 1.2894 1.3519 1.5411 1.5590 1.2870 1.2750 1.3614 1.0590 1.0568 1.0844 1.0790 1.0641 1.0560 1.0622 1.0905 1.0896 1.0534 1.0718 1.0996 1.0697 1.0704 1.0738 1.0846 1.0847 1.0365 1.0365 1.0926 1.0911 1.0921 1.0923 1.0988 1.0988 1.1003 1.1002 0.0017 0.0000 0.0026 0.0056 0.0085 0.0271 0.0322 0.0277 0.0260 0.0986 0.1024 0.1419 0.1676 0.2152 0.1665 0.2771 0.2753 0.6498 0.8374 1.3928 1.5082 1.2664 1.2721 1.9160 1.6718 0.9326 0.9410 0.7994 0.7887 1.6559 1.8358 1.2614 1.4018 1.3959 1.1015 1.1399 1.1037 1.0414 1.1538 1.1646 1.2625 1.2787 1.6374 1.8252 1.6268 2.0669 1.6968 2.0480 1.2092 1.2671 1.2010 1.1643 1.4909 1.3873 1.4718 1.6779 1.7122 1.4641 1.4510 1.5771 1.3300 1.3272 1.3697 1.3768 1.3620 1.3572 1.3661 1.4436 1.4547 4.9655 5.1851 5.3265 5.1862 5.2336 5.2648 5.6675 5.6682 5.4542 5.4546 5.9373 5.9364 5.9786 5.9817 6.1630 6.1632 6.2245 6.2246 2.6216 11.3052 0.1078 0.6601 2.9924 1.3688 0.1551 0.0151 0.3135 0.5625 1.3934 3.2232 12.1307 6.2304 7.0447 3.0262 0.9085 0.4125 0.5356 9.1083 0.0826 14.2724 9.1699 3.6319 32.7130 0.3386 0.0151 52.1533 2.6341 106.1434 1.8935 15.4241 6.4199 45.5727 12.2148 16.7956 4.3907 17.5316 4.4697 6.9927 5.9880 2.9026 43.4687 36.0977 0.9199 160.4709 0.1101 65.8951 2.9297 13.9466 5.0586 32.4437 1.9015 30.6192 3.1732 0.6629 0.4256 58.3479 5.5332 32.2577 8.0948 2.4002 2.4935 5.4779 6.4842 21.1650 3.6330 0.3026 2.2873 56.0822 78.2872 41.2923 114.7177 49.7908 249.8280 34.1777 62.3215 44.2209 5.2267 69.4287 38.8424 0.3649 47.4382 1.3987 68.0821 21.2040 44.4999 8 8 7 7 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 -0.03 0.13 0.11 -0.03 -0.13 0.11 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.06 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 0.01 0.01 0.02 0.04 -0.14 -0.09 0.04 0.14 -0.09 -0.01 -0.02 -0.06 -0.01 0.02 -0.06 -0.03 -0.09 0.13 -0.03 0.09 0.13 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.06 -0.07 0.07 0.06 0.07 0.07 -0.11 -0.23 -0.33 0.27 -0.33 -0.02 -0.11 0.23 -0.33 0.27 0.33 -0.02 0.01 -0.09 -0.11 0.00 -0.02 -0.03 -0.06 0.03 -0.11 -0.06 -0.03 -0.11 0.01 0.09 -0.11 0.00 0.02 -0.03 -0.07 0.20 0.19 0.07 0.20 -0.19 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 -0.06 -0.06 -0.01 -0.06 0.06 -0.01 -0.02 0.04 0.01 -0.02 -0.04 0.00 -0.07 -0.01 0.00 -0.07 0.01 -0.02 0.02 -0.10 0.02 0.02 0.10 0.00 -0.05 0.00 0.00 -0.05 0.00 0.02 -0.16 -0.09 0.03 0.00 -0.15 -0.02 -0.16 0.09 -0.03 0.00 0.15 0.04 -0.14 0.15 -0.04 -0.14 -0.15 -0.16 -0.18 -0.16 0.23 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