Gaussian 09 GINC-KIMIK2028 CBGUSER 000101889 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:11,7,8,9,4,5,6,10,2,3,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25814.inp" -scrdir="/scratch/" chk=000101889.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 000101889 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 3 10 11 3 4 5 12 6 13 7 14 15 9 16 17 8 18 19 8 20 21 22 23 10 24 25 26 27 28 29 30 1.4844 1.4739 1.4657 1.5521 1.5345 1.5315 1.1004 1.5449 1.1003 1.5238 1.0966 1.0975 1.5211 1.0974 1.0963 1.5285 1.0955 1.0977 1.522 1.0968 1.0959 1.0971 1.096 1.5257 1.0974 1.096 1.0972 1.0982 1.0942 1.0958 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 5 10 10 24 1 1 1 9 9 26 1 1 1 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 11 4 5 12 5 12 12 2 6 13 6 13 13 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 111.0513 112.8089 108.9625 111.5364 111.0987 108.3683 110.1897 107.703 107.7924 109.8402 112.8289 108.7982 109.0777 108.5372 107.6508 111.386 109.9862 109.9678 109.1521 109.3743 106.863 110.1445 110.1447 110.382 109.4798 109.6084 107.0253 112.1691 110.8377 109.9048 107.3487 109.3151 107.1032 111.2766 109.5315 109.7134 109.5383 109.7293 106.9524 111.9846 109.3003 109.5404 109.4441 109.5821 106.8535 111.0329 109.6218 109.7154 109.6814 109.7617 106.9385 111.8462 109.7717 110.651 107.6311 109.6394 107.1444 111.3268 112.0989 110.7345 108.9385 105.3496 108.1184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 6 13 2 6 13 9 26 27 9 26 27 28 29 30 28 29 30 1 6 13 1 6 13 1 6 13 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 26 27 1 26 27 1 26 27 58.7583 -179.3109 -59.917 -178.5862 -56.6554 62.7386 -59.2424 -178.6406 63.3097 175.9053 56.507 -61.5426 67.4785 -54.8357 -175.6723 -168.7051 68.9807 -51.8559 179.8926 55.7523 -61.2715 -56.7428 179.117 62.0931 61.501 -62.6392 -179.6631 -56.7209 -177.8752 64.7015 179.3994 58.2451 -59.1782 62.0681 -59.0862 -176.5095 54.16 -66.6981 175.3328 178.2927 57.4347 -60.5344 -64.4314 174.7106 56.7415 -177.3675 62.6582 -55.5377 -55.008 -174.9823 66.8218 62.5769 -57.3975 -175.5934 55.1779 -66.0841 176.8027 176.818 55.556 -61.5571 -66.5895 172.1485 55.0354 -53.4321 67.9111 -174.9387 67.8238 -170.833 -53.6828 -175.0661 -53.7229 63.4274 55.2341 -66.2156 177.0244 177.2203 55.7707 -60.9893 -66.932 171.6184 54.8584 -54.4071 66.9598 -176.1735 66.851 -171.7822 -54.9154 -176.0227 -54.6558 62.2109 56.366 177.0182 -66.7611 -64.9422 55.7099 171.9307 177.8455 -61.5024 54.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5323 LenP2D= 18700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.00547 0.00574 0.00676 0.00858 0.00901 0.01516 0.01744 0.02094 0.02698 0.03116 0.03718 0.03800 0.03919 0.04189 0.04371 0.04561 0.04801 0.04869 0.04922 0.04975 0.05202 0.05503 0.05555 0.05674 0.05869 0.06046 0.06964 0.07060 0.07346 0.07532 0.07960 0.08025 0.08030 0.08204 0.08218 0.08255 0.08364 0.09257 0.09941 0.10922 0.11835 0.12079 0.13574 0.15182 0.15347 0.15829 0.16011 0.16055 0.16931 0.18703 0.19716 0.21932 0.22260 0.27328 0.27794 0.28088 0.29031 0.29338 0.29398 0.29605 0.30687 0.33187 0.33649 0.33766 0.33886 0.33935 0.33964 0.33973 0.33986 0.33990 0.34012 0.34032 0.34060 0.34079 0.34092 0.34101 0.34123 0.34135 0.34170 0.34260 0.34317 0.36279 0.38408 RFO step: Lambda=-2.87985762D-06. 1 2 3 0.00141111 0.00000117 0.00000000 0.00000102 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82802 2.81165 2.79710 2.94092 2.92397 2.91902 2.10128 2.92619 2.13374 2.91814 2.09496 2.09966 2.91152 2.10000 2.09395 2.92298 2.08937 2.09635 2.92026 2.09720 2.09323 2.09822 2.09312 2.90867 2.09249 2.09310 2.09149 2.12569 2.08282 2.11844 2.08807 1.94740 1.98276 1.92306 1.93514 1.93861 1.85674 1.94590 1.89544 1.88870 1.92021 1.95185 1.91326 1.91874 1.87474 1.88307 1.95335 1.90502 1.90498 1.92794 1.90887 1.86127 1.93035 1.90465 1.91862 1.91097 1.93311 1.86481 1.95249 1.93219 1.88808 1.89676 1.92029 1.87243 1.92777 1.90709 1.92720 1.90832 1.92554 1.86678 1.95054 1.90568 1.91180 1.90354 1.92763 1.86239 1.92113 1.91619 1.93564 1.90040 1.90871 1.88102 1.94827 1.88353 1.93749 1.92124 1.90135 1.87038 1.93740 1.97614 1.89903 1.88859 1.87686 1.88258 1.01587 -3.12975 -1.04204 -3.08059 -0.94302 1.14468 -1.03884 3.13098 1.08619 3.02487 0.91150 -1.13329 1.14456 -0.98364 -3.07660 -2.93896 1.21603 -0.87693 3.13534 0.97834 -1.06626 -0.97398 -3.13098 1.10761 1.07757 -1.07942 -3.12402 -0.99227 -3.13189 1.12322 3.12119 0.98157 -1.04650 1.04178 -1.09783 -3.12591 0.94917 -1.15409 3.08928 3.11694 1.01369 -1.02614 -1.08284 3.09710 1.05727 -3.11056 1.05428 -0.99272 -0.97215 -3.09049 1.14569 1.06725 -1.05110 -3.09810 0.96770 -1.13223 3.10232 3.09422 0.99429 -1.05434 -1.14555 3.03771 0.98908 -0.94555 1.14621 -3.06014 1.15393 -3.03750 -0.96067 -3.07718 -0.98543 1.09141 0.96948 -1.13799 3.11157 3.10815 1.00069 -1.03294 -1.12965 3.04607 1.01244 -0.94985 1.15886 -3.08290 1.14934 -3.02514 -0.98371 -3.08545 -0.97675 1.06469 0.99178 3.08307 -1.15399 -1.10952 0.98177 3.02790 3.12242 -1.06948 0.97665 0.00009 -0.00017 -0.00008 0.00030 0.00014 -0.00001 -0.00023 0.00020 -0.00035 0.00001 -0.00014 -0.00010 0.00016 -0.00008 -0.00014 0.00014 -0.00014 -0.00013 -0.00001 -0.00014 -0.00008 -0.00011 -0.00014 0.00006 -0.00015 -0.00009 -0.00011 -0.00026 -0.00013 -0.00015 -0.00014 0.00004 0.00014 -0.00014 0.00008 -0.00010 0.00000 0.00005 -0.00005 0.00001 0.00003 0.00026 -0.00007 -0.00017 -0.00001 -0.00005 0.00007 0.00003 -0.00001 -0.00005 -0.00004 -0.00001 0.00012 -0.00003 -0.00003 -0.00006 -0.00001 0.00000 0.00012 -0.00004 0.00001 -0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00002 -0.00007 -0.00001 -0.00006 0.00005 0.00003 -0.00004 0.00005 -0.00004 0.00007 0.00008 -0.00007 -0.00011 0.00003 0.00000 0.00007 0.00004 0.00011 -0.00004 -0.00015 -0.00006 -0.00003 -0.00005 0.00000 -0.00007 -0.00009 -0.00004 -0.00002 0.00002 0.00002 -0.00013 -0.00008 -0.00008 0.00002 -0.00001 -0.00005 0.00007 0.00004 0.00001 0.00007 -0.00016 0.00000 0.00012 -0.00010 0.00006 0.00008 -0.00014 0.00002 0.00001 0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 -0.00008 -0.00006 -0.00003 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00011 0.00010 0.00012 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00007 0.00006 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 0.00004 0.00004 0.00002 0.00005 0.00005 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00004 -0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00007 -0.00004 0.00002 -0.00002 -0.00005 0.00002 -0.00003 -0.00001 0.00006 0.00001 0.00042 -0.00009 0.00002 -0.00001 0.00012 0.00017 -0.00007 0.00020 -0.00018 0.00011 -0.00001 -0.00004 0.00017 -0.00006 0.00001 0.00019 0.00003 -0.00005 -0.00006 0.00001 0.00007 0.00000 0.00003 -0.00005 0.00004 0.00006 0.00003 -0.00011 0.00003 -0.00008 0.00007 0.00006 0.00006 -0.00056 0.00031 0.00011 0.00019 -0.00014 -0.00025 -0.00024 0.00013 0.00023 -0.00004 -0.00001 -0.00008 -0.00026 0.00006 -0.00014 0.00018 -0.00027 0.00017 0.00000 0.00004 0.00020 -0.00009 0.00024 -0.00037 -0.00002 0.00030 -0.00011 0.00021 -0.00036 0.00012 -0.00018 0.00020 0.00002 -0.00004 0.00006 -0.00005 -0.00019 0.00025 0.00003 -0.00012 0.00011 -0.00016 -0.00014 0.00039 0.00000 -0.00001 0.00009 -0.00013 -0.00036 0.00022 0.00005 -0.00008 -0.00044 0.00023 0.00000 0.00021 0.00002 0.00009 0.00020 -0.00062 0.00006 -0.00022 0.00002 -0.00018 -0.00089 -0.00064 -0.00085 0.00055 0.00093 0.00094 0.00087 0.00124 0.00125 0.00120 0.00077 0.00062 0.00087 0.00045 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2.79688 2.94232 2.92434 2.91890 2.10066 2.92663 2.13282 2.91807 2.09455 2.09938 2.91201 2.09977 2.09353 2.92333 2.08899 2.09600 2.92003 2.09677 2.09298 2.09789 2.09270 2.90873 2.09201 2.09282 2.09114 2.12497 2.08248 2.11802 2.08763 1.94767 1.98362 1.92314 1.93606 1.93835 1.85637 1.94677 1.89483 1.88802 1.92085 1.95378 1.91263 1.91868 1.87399 1.88179 1.95367 1.90575 1.90489 1.92764 1.90864 1.86080 1.93102 1.90426 1.91888 1.91058 1.93339 1.86432 1.95303 1.93206 1.88830 1.89642 1.92047 1.87194 1.92741 1.90719 1.92793 1.90762 1.92591 1.86663 1.95057 1.90592 1.91258 1.90290 1.92747 1.86215 1.92061 1.91649 1.93619 1.89952 1.90951 1.88075 1.94845 1.88445 1.93707 1.92113 1.90100 1.87015 1.93760 1.97649 1.89961 1.88836 1.87607 1.88236 1.01483 -3.12908 -1.04216 -3.08062 -0.94135 1.14557 -1.03904 3.13019 1.08536 3.02328 0.90932 -1.13551 1.14458 -0.98374 -3.07706 -2.93786 1.21701 -0.87630 3.13548 0.97565 -1.06697 -0.97222 -3.13205 1.10852 1.07817 -1.08167 -3.12428 -0.99094 -3.13090 1.12441 3.12154 0.98157 -1.04630 1.04283 -1.09714 -3.12500 0.94822 -1.15472 3.08931 3.11764 1.01470 -1.02445 -1.08280 3.09745 1.05830 -3.11082 1.05418 -0.99227 -0.97031 -3.08849 1.14824 1.06743 -1.05075 -3.09721 0.96806 -1.13084 3.10341 3.09552 0.99662 -1.05231 -1.14512 3.03916 0.99023 -0.94590 1.14462 -3.06152 1.15326 -3.03940 -0.96236 -3.07852 -0.98799 1.08905 0.97008 -1.13675 3.11253 3.10870 1.00188 -1.03203 -1.12980 3.04656 1.01265 -0.95113 1.15746 -3.08507 1.14751 -3.02709 -0.98643 -3.08766 -0.97908 1.06158 0.99234 3.08483 -1.15277 -1.10846 0.98403 3.02961 3.12384 -1.06685 0.97874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000083 0.005750 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.911954e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 3 10 11 3 4 5 12 6 13 7 14 15 9 16 17 8 18 19 8 20 21 22 23 10 24 25 26 27 28 29 30 1.4965 1.4879 1.4802 1.5563 1.5473 1.5447 1.112 1.5485 1.1291 1.5442 1.1086 1.1111 1.5407 1.1113 1.1081 1.5468 1.1056 1.1093 1.5453 1.1098 1.1077 1.1103 1.1076 1.5392 1.1073 1.1076 1.1068 1.1249 1.1022 1.121 1.105 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 10 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 14 2 2 2 9 9 16 3 3 3 8 8 18 4 4 4 8 8 20 6 6 6 7 7 22 5 5 5 10 10 24 1 1 1 9 9 26 1 1 1 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 11 4 5 12 5 12 12 2 6 13 6 13 13 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 111.578 113.6037 110.1835 110.8754 111.0741 106.3833 111.4917 108.6006 108.2146 110.0202 111.8326 109.6219 109.9356 107.4149 107.8918 111.9188 109.1497 109.1473 110.4628 109.3702 106.643 110.601 109.1283 109.9286 109.4908 110.759 106.8458 111.8694 110.7062 108.1789 108.6761 110.0248 107.2826 110.4532 109.2684 110.4203 109.3386 110.3251 106.9588 111.7578 109.1876 109.5383 109.0651 110.4453 106.7073 110.0728 109.7894 110.9042 108.885 109.3608 107.7744 111.6274 107.9181 111.01 110.0791 108.9396 107.1649 111.0048 113.2244 108.8061 108.208 107.5361 107.8637 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 10 10 10 11 11 11 3 3 3 11 11 11 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 6 13 2 6 13 9 26 27 9 26 27 28 29 30 28 29 30 1 6 13 1 6 13 1 6 13 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 10 24 25 10 24 25 10 24 25 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 26 27 1 26 27 1 26 58.2049 -179.3214 -59.7048 -176.5047 -54.0311 65.5856 -59.521 179.3919 62.2342 173.3123 52.2251 -64.9325 65.5783 -56.3583 -176.2762 -168.39 69.6734 -50.2445 179.6418 56.0548 -61.0919 -55.805 -179.3919 63.4613 61.7405 -61.8465 -178.9932 -56.8529 -179.4441 64.3559 178.8311 56.2399 -59.9601 59.6899 -62.9013 -179.1013 54.3834 -66.1242 177.0026 178.5876 58.08 -58.7932 -62.0419 177.4505 60.5773 -178.222 60.4059 -56.8786 -55.7001 -177.0722 65.6433 61.1487 -60.2234 -177.5078 55.4449 -64.8718 177.75 177.2856 56.9688 -60.4094 -65.635 174.0482 56.6701 -54.1758 65.6728 -175.3332 66.1153 -174.0361 -55.0421 -176.3094 -56.4608 62.5332 55.5469 -65.2018 178.2798 178.0838 57.3351 -59.1833 -64.7244 174.5268 58.0085 -54.4226 66.3975 -176.637 65.8521 -173.3278 -56.3623 -176.7835 -55.9635 61.0021 56.825 176.6466 -66.1185 -63.5706 56.251 173.4859 178.9015 -61.2768 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 0 134.1137 AuxInfo=1/0/N:11,7,8,9,4,5,6,10,2,3,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485258 0.000000 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15939 0.83082 0.82946 0.78480 0.89989 0.89905 1.21608 0.05751 0.02588 0.38236 1.17429 0.81406 0.72378 0.53563 0.87029 0.86025 0.90465 0.00473 -0.00599 0.12156 1.17436 0.81403 0.72992 0.55281 0.80853 0.88583 0.89913 -0.01697 0.05282 0.13960 1.17425 0.81417 0.72268 0.62850 0.87095 0.90067 0.90877 0.09557 0.16371 0.21389 1.17425 0.81416 0.72318 0.62669 0.87420 0.89834 0.90959 0.08348 0.20033 0.20744 1.17424 0.81416 0.72323 0.62753 0.86471 0.90065 0.91570 0.08906 0.17289 0.21642 1.17425 0.81422 0.72413 0.60503 0.90026 0.86923 0.91155 0.14498 0.06352 0.20038 1.17425 0.81422 0.72376 0.61027 0.88199 0.88534 0.91156 0.11975 0.09564 0.19169 1.17424 0.81418 0.72421 0.60772 0.88838 0.87647 0.91867 0.12929 0.08046 0.18795 1.17430 0.81416 0.73339 0.61132 0.87161 0.86102 0.91607 0.14130 0.06757 0.21068 1.17424 0.81427 0.73524 0.68841 0.94105 0.83207 0.93004 0.22177 0.11488 0.21434 0.51869 0.24912 0.52159 0.29417 0.51983 0.27753 0.51893 0.27784 0.51873 0.27939 0.52038 0.26188 0.52185 0.27157 0.51611 0.26493 0.51905 0.27970 0.52038 0.28064 0.51901 0.28510 0.51995 0.27739 0.51698 0.26967 0.51887 0.28922 0.52109 0.26333 0.52068 0.30290 0.51907 0.24006 0.51849 0.29175 0.51686 0.26001 -0.0869 -0.0118 -0.7797 0.7846 -68.4165 -68.2393 -70.6137 -0.0272 -1.3608 -0.9994 0.6733 0.8505 -1.5239 -0.0272 -1.3608 -0.9994 8.2570 0.8008 2.8505 2.2677 0.9697 1.3611 -3.3108 -3.1066 3.5520 -0.8080 -1487.3082 -894.1971 -162.8434 1.9919 11.2586 0.0872 2.2531 2.3062 0.2207 -396.3314 -283.6136 -181.0980 5.2689 0.0979 -5.0551 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 0 134.1137 AuxInfo=1/0/N:11,7,8,9,4,5,6,10,2,3,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.501242 0.000000 1.496522 1.556267 0.000000 3.872595 1.547296 2.555820 0.000000 2.943149 1.544681 2.556716 2.555672 0.000000 2.522094 2.542257 1.548472 2.967356 3.919249 0.000000 4.389269 2.561751 3.010303 1.544211 3.933134 2.559814 0.000000 3.894284 2.980683 2.564101 2.537796 4.421315 1.546774 1.545334 0.000000 2.504198 2.536654 2.958515 3.917405 1.540711 4.389807 5.098397 5.312541 0.000000 1.487859 2.925555 2.468007 4.356642 2.524041 3.849666 5.276696 5.032035 1.539203 0.000000 1.480163 3.848591 2.490854 5.044536 4.347626 2.952653 5.302366 4.410344 3.809151 2.433989 0.000000 2.714741 1.111951 2.152816 2.174430 2.167083 2.746171 2.789552 3.319171 2.773689 3.286163 4.074397 0.000000 2.156245 2.179159 1.129128 2.779522 2.802017 2.178761 3.363083 2.799109 3.339412 2.726021 2.805552 3.077611 0.000000 4.673504 2.179111 3.512191 1.108607 2.761255 3.975956 2.193301 3.505618 4.201059 4.969363 5.962604 2.516944 3.785741 0.000000 4.191656 2.180926 2.824473 1.111095 2.792101 3.377601 2.181113 2.821139 4.206351 4.517166 5.234719 3.092093 2.581461 1.780201 0.000000 3.373103 2.178520 2.840779 2.775927 1.111273 4.251704 4.219887 4.595825 2.179737 2.813104 4.592092 3.086262 2.622983 3.072600 2.549827 0.000000 3.942354 2.186474 3.517884 2.792872 1.108072 4.722602 4.223719 5.033354 2.193586 3.494774 5.388110 2.504472 3.816244 2.537294 3.137094 1.782258 0.000000 2.794670 3.511883 2.197934 3.967581 4.743761 1.105648 3.504417 2.170307 5.026130 4.172483 2.631066 3.766741 2.519440 5.019539 4.196392 4.954563 5.647529 0.000000 2.729214 2.803747 2.168007 3.379519 4.215604 1.109342 2.848893 2.190500 4.528688 4.119940 3.226382 2.544427 3.090710 4.210195 4.060556 4.790810 4.893406 1.783780 0.000000 4.594307 2.840976 3.430677 2.178823 4.250153 2.847932 1.109789 2.180718 5.270938 5.552189 5.554670 2.613518 4.064002 2.504171 3.094229 4.780076 4.411452 3.842886 2.688712 0.000000 5.440362 3.522433 4.010056 2.192070 4.742042 3.519899 1.107690 2.191843 6.034729 6.268668 6.305568 3.810009 4.172853 2.542812 2.503384 4.886013 4.908673 4.340531 3.863591 1.782063 0.000000 4.225935 3.403917 2.844860 2.823066 4.633507 2.180423 2.177570 1.110329 5.591424 5.212171 4.612196 4.022192 2.617597 3.836157 2.652179 4.538064 5.312227 2.478854 3.100526 3.091737 2.493342 0.000000 4.697702 3.981916 3.517597 3.504101 5.471229 2.182958 2.193334 1.107631 6.300103 5.959669 5.019334 4.132095 3.808796 4.356596 3.837724 5.697218 6.041717 2.495013 2.509921 2.501703 2.545455 1.779547 0.000000 2.775526 2.825286 3.375058 4.254408 2.180620 4.584095 5.279373 5.579373 1.107300 2.167616 4.089555 2.604763 4.035776 4.423958 4.785374 3.095439 2.508919 5.278926 4.449821 5.217129 6.265851 6.052134 6.469402 0.000000 3.452688 3.505866 3.954062 4.740152 2.195087 5.438511 6.044154 6.309562 1.107620 2.174015 4.601708 3.803634 4.141911 4.901267 4.887066 2.499356 2.564738 6.027066 5.629143 6.265341 6.913593 6.491319 7.330036 1.789341 0.000000 2.109956 3.926353 3.411003 5.408909 3.488654 4.629520 6.261016 5.945580 2.182612 1.106770 2.591891 4.097203 3.723962 5.986346 5.618978 3.827381 4.344515 4.816551 4.757347 6.441365 7.287135 6.173041 6.798082 2.481025 2.521105 0.000000 2.163136 3.351786 2.763850 4.554959 2.810600 4.192641 5.549984 5.216930 2.181375 1.124867 2.750541 3.996398 2.538597 5.226342 4.436178 2.637239 3.829807 4.391804 4.713326 6.023409 6.441875 5.155544 6.195005 3.092660 2.477682 1.795857 0.000000 2.138978 4.200335 2.809877 5.250353 5.006263 2.657766 5.186662 4.131236 4.619431 3.395480 1.102179 4.269321 3.276143 6.203983 5.544734 5.337891 5.994521 2.109748 2.754170 5.333459 6.173233 4.460375 4.516151 4.744407 5.514435 3.561666 3.796953 0.000000 2.180877 4.239719 2.781041 5.252316 4.648208 3.282557 5.546580 4.530969 4.263033 2.818512 1.121028 4.711145 2.630654 6.237709 5.207877 4.624442 5.745731 2.781126 3.858347 5.995449 6.447937 4.459432 5.172055 4.778622 4.933679 3.086482 2.668425 1.801015 0.000000 2.113360 4.614399 3.430642 5.943600 4.879902 3.982657 6.291480 5.476344 4.005971 2.587888 1.104958 4.725562 3.770735 6.783387 6.168438 5.177137 5.876383 3.677636 4.088626 6.460203 7.324999 5.713153 6.063726 4.173402 4.646517 2.253690 2.992979 1.780345 1.799328 0.000000 1.6155666 0.9437627 0.6333455 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= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5312 LenP2D= 18662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.10D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.295708572912 -446.376706691681 -0.080998118769 -446.572683627690 -0.195976936009 -446.573765572726 -0.001081945036 -446.576083361212 -0.002317788486 -446.576132970298 -0.000049609086 -446.576143394796 -0.000010424497 -446.575952551821 0.000190842975 -446.575952880327 -0.000000328506 -446.575952876019 0.000000004308 -446.575952902437 -0.000000026419 -446.575952902645 -0.000000000207 -446.575952902671 -0.000000000026 -446.575952902656 0.000000000014 -446.575952903 14 4.447070827376e+02 -2.408445953993e+03 8.312271892806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41893040e-02 -4.64624085e-03 -3.06767536e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002773254 0.001272463 0.007350098 -0.000851929 -0.005251962 -0.007137538 -0.005877025 -0.001951775 0.017351474 -0.000489294 0.002573756 0.002236519 0.000692655 0.001250061 0.003203146 0.004037014 0.002688146 -0.002217989 -0.005926330 -0.002633932 -0.001408909 -0.000928190 0.001628996 -0.000002985 0.002794120 -0.003751509 -0.000419985 0.002445932 -0.005757216 0.011165927 -0.000865579 0.005054631 0.010196513 0.001295875 0.003632661 0.006411742 -0.001701006 -0.001980118 -0.016445483 0.000831859 -0.007594649 0.001869318 0.000857424 -0.000606970 -0.008167160 -0.001443958 -0.000119027 -0.008232399 -0.003340074 -0.006680949 0.001878821 0.003538210 0.006658410 -0.001427809 0.002860805 -0.000924362 0.006901428 -0.000506454 -0.000226222 0.008006333 -0.007771193 -0.002118879 -0.001545578 -0.000800839 0.000270519 -0.008230959 -0.004592295 0.005855520 0.001590580 0.000416996 0.001636433 0.006333663 0.007027444 -0.003442142 -0.002788198 0.004249850 0.006013676 0.001983955 0.001018696 -0.000761307 -0.015844814 -0.005486532 0.003439115 0.001018561 -0.000419489 0.004352733 -0.014851588 0.006160054 -0.002526102 0.001223317 0.017351474 0.005390663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -446.581569638856 -446.581637759670 -0.000068120815 -446.581636817043 0.000000942627 -446.581638771040 -0.000001953997 -446.581445503226 0.000193267815 -446.581445781175 -0.000000277949 -446.581445759261 0.000000021914 -446.581445806917 -0.000000047656 -446.581445807381 -0.000000000464 -446.581445807461 -0.000000000080 -446.581445807453 0.000000000008 -446.581445807 11 4.441011224018e+02 -2.395809109050e+03 8.252873392277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.976946 -9.912812 -9.906548 -9.900417 -9.886002 -9.884257 -9.882506 -9.881943 -9.881421 -9.881221 -9.880669 -0.828919 -0.740029 -0.706498 -0.659836 -0.652930 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15943 0.83081 0.82950 0.78948 0.89488 0.89186 1.21232 0.06895 0.03563 0.38963 1.17432 0.81407 0.72336 0.54327 0.86301 0.85643 0.89897 0.00526 -0.01091 0.12629 1.17441 0.81404 0.72877 0.55977 0.80149 0.88222 0.88786 -0.01671 0.04013 0.15402 1.17430 0.81419 0.72115 0.64679 0.86194 0.89382 0.90118 0.09756 0.16354 0.19969 1.17430 0.81418 0.72186 0.64320 0.86456 0.89169 0.90236 0.08593 0.19803 0.19228 1.17428 0.81418 0.72203 0.64087 0.85915 0.89520 0.90862 0.08925 0.17031 0.20836 1.17430 0.81424 0.72272 0.62506 0.89205 0.85800 0.90395 0.14348 0.06763 0.19435 1.17430 0.81424 0.72216 0.62912 0.87324 0.87590 0.90347 0.12090 0.09915 0.18445 1.17428 0.81420 0.72347 0.62228 0.87978 0.86928 0.91249 0.12813 0.07760 0.18486 1.17436 0.81418 0.73200 0.62629 0.86068 0.85507 0.90456 0.13672 0.06970 0.20674 1.17429 0.81430 0.73362 0.69744 0.93456 0.82013 0.92207 0.21778 0.11057 0.21960 0.51375 0.26992 0.51025 0.32434 0.51470 0.28942 0.51308 0.29339 0.51270 0.29582 0.51517 0.27396 0.51750 0.27839 0.51120 0.27830 0.51354 0.29118 0.51509 0.29128 0.51340 0.29636 0.51507 0.28778 0.51247 0.27978 0.51365 0.29902 0.51731 0.27664 0.51019 0.32214 0.51589 0.24676 0.50869 0.30669 0.51359 0.27045 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.102499 0.005914 -0.025999 -0.474171 -0.488389 -0.482251 -0.395789 -0.396935 -0.386384 -0.380302 -0.644362 0.216328 0.165412 0.195888 0.193532 0.191480 0.210873 0.204112 0.210503 0.195284 0.193632 0.190246 0.197146 0.207747 0.187332 0.206054 0.167670 0.237351 0.184616 0.215960 0.00000 -2.79894177e-02 8.21035719e-03 -2.72356077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0711 0.0209 -0.6923 0.6962 -68.5755 -68.4669 -70.8975 0.0062 -1.1778 -0.8192 0.7378 0.8464 -1.5842 0.0062 -1.1778 -0.8192 8.5772 1.5101 3.4118 2.1261 1.1140 1.5337 -3.0730 -2.7344 3.5342 -0.6019 -1512.5824 -911.5108 -166.2948 4.0612 11.5512 0.8479 2.3758 2.5291 0.7040 -404.7912 -289.8535 -185.3333 5.4508 -0.0822 -4.1304 0 -446.5814458 7.66E-9 1.45E-4 0.5485267,0.6292884,-1.1778151,0.0045765,-0.8756603,-0.6090537 C01[X(C10H19N1)] -0.0279894 0.0082104 -0.2723561 @ 0.000024733 -0.000099095 -0.000395854 -0.000222149 -0.000329696 -0.000026782 0.000555274 0.000427286 0.000013334 -0.000031554 -0.000094420 0.000099571 -0.000156512 0.000013896 0.000102963 -0.000133632 -0.000052970 -0.000023277 -0.000169393 -0.000087103 -0.000067424 -0.000102972 0.000207588 0.000050735 0.000277818 -0.000198541 0.000004581 -0.000030171 0.000296258 0.000026839 0.000146250 -0.000201636 -0.000016064 -0.000012865 -0.000059580 -0.000233661 -0.000039068 0.000035686 0.000349057 -0.000082427 0.000151317 -0.000114452 -0.000020151 -0.000006074 0.000086606 -0.000022578 -0.000007165 0.000075608 0.000013268 0.000097695 -0.000126316 -0.000050871 -0.000111487 0.000069345 0.000018253 0.000077663 -0.000125738 0.000005005 0.000079702 -0.000152114 0.000026549 0.000074790 0.000087747 -0.000018535 -0.000013521 0.000107949 0.000037601 -0.000107951 -0.000106064 0.000027514 0.000035096 -0.000157008 -0.000062501 -0.000005255 0.000125326 -0.000049635 -0.000146329 -0.000084090 -0.000039663 -0.000002877 0.000268969 0.000203842 -0.000040737 -0.000005058 0.000040814 0.000003218 0.000170038 -0.000132244 0.000064242 -0.000004761 134.1137 AuxInfo=1/0/N:11,7,8,9,4,5,6,10,2,3,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000101889 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,7,8,9,4,5,6,10,2,3,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26235.inp" -scrdir="/scratch/" chk=000101889-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 000101889 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000401 0.000128 0.010397 0.003563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.548521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.8392139183 148 340 148 43 43 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 30 30 30 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 0 134.1137 AuxInfo=1/0/N:11,7,8,9,4,5,6,10,2,3,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.501242 0.000000 1.496522 1.556267 0.000000 3.872595 1.547296 2.555820 0.000000 2.943149 1.544682 2.556717 2.555672 0.000000 2.522094 2.542256 1.548473 2.967355 3.919249 0.000000 4.389269 2.561750 3.010303 1.544210 3.933133 2.559813 0.000000 3.894284 2.980682 2.564101 2.537796 4.421315 1.546773 1.545335 0.000000 2.504198 2.536654 2.958515 3.917406 1.540712 4.389808 5.098397 5.312542 0.000000 1.487859 2.925556 2.468007 4.356643 2.524041 3.849666 5.276696 5.032036 1.539204 0.000000 1.480163 3.848591 2.490853 5.044535 4.347626 2.952653 5.302366 4.410344 3.809151 2.433988 0.000000 2.714741 1.111951 2.152815 2.174429 2.167082 2.746171 2.789552 3.319171 2.773689 3.286163 4.074396 0.000000 2.156245 2.179159 1.129128 2.779522 2.802018 2.178762 3.363084 2.799110 3.339412 2.726021 2.805552 3.077611 0.000000 4.673503 2.179111 3.512190 1.108606 2.761255 3.975956 2.193301 3.505617 4.201059 4.969363 5.962603 2.516943 3.785741 0.000000 4.191655 2.180925 2.824473 1.111095 2.792101 3.377600 2.181113 2.821139 4.206350 4.517166 5.234718 3.092092 2.581461 1.780201 0.000000 3.373103 2.178521 2.840779 2.775928 1.111273 4.251705 4.219887 4.595825 2.179738 2.813105 4.592092 3.086261 2.622984 3.072600 2.549827 0.000000 3.942354 2.186474 3.517884 2.792872 1.108071 4.722602 4.223718 5.033354 2.193586 3.494774 5.388109 2.504471 3.816244 2.537294 3.137094 1.782258 0.000000 2.794669 3.511883 2.197934 3.967581 4.743761 1.105648 3.504417 2.170307 5.026130 4.172483 2.631066 3.766741 2.519440 5.019539 4.196392 4.954563 5.647529 0.000000 2.729214 2.803746 2.168007 3.379520 4.215605 1.109342 2.848894 2.190500 4.528688 4.119940 3.226381 2.544427 3.090711 4.210195 4.060556 4.790810 4.893406 1.783780 0.000000 4.594307 2.840975 3.430677 2.178823 4.250153 2.847932 1.109789 2.180718 5.270937 5.552189 5.554670 2.613518 4.064002 2.504170 3.094229 4.780076 4.411451 3.842886 2.688713 0.000000 5.440361 3.522433 4.010056 2.192070 4.742042 3.519898 1.107690 2.191843 6.034729 6.268668 6.305568 3.810009 4.172853 2.542812 2.503385 4.886014 4.908673 4.340531 3.863591 1.782062 0.000000 4.225934 3.403916 2.844860 2.823066 4.633507 2.180423 2.177571 1.110329 5.591424 5.212171 4.612196 4.022192 2.617597 3.836156 2.652179 4.538064 5.312227 2.478854 3.100527 3.091737 2.493342 0.000000 4.697701 3.981915 3.517597 3.504101 5.471229 2.182957 2.193335 1.107630 6.300103 5.959669 5.019333 4.132095 3.808795 4.356595 3.837724 5.697218 6.041716 2.495012 2.509921 2.501703 2.545455 1.779547 0.000000 2.775526 2.825287 3.375058 4.254408 2.180620 4.584095 5.279373 5.579374 1.107299 2.167616 4.089554 2.604763 4.035776 4.423958 4.785374 3.095439 2.508919 5.278926 4.449821 5.217129 6.265851 6.052133 6.469402 0.000000 3.452688 3.505867 3.954062 4.740152 2.195087 5.438511 6.044154 6.309563 1.107620 2.174015 4.601708 3.803634 4.141911 4.901267 4.887066 2.499356 2.564738 6.027065 5.629143 6.265341 6.913593 6.491319 7.330035 1.789341 0.000000 2.109957 3.926354 3.411003 5.408909 3.488654 4.629520 6.261017 5.945581 2.182613 1.106770 2.591891 4.097203 3.723963 5.986346 5.618978 3.827382 4.344515 4.816551 4.757347 6.441365 7.287135 6.173042 6.798081 2.481025 2.521105 0.000000 2.163136 3.351787 2.763850 4.554960 2.810601 4.192642 5.549985 5.216930 2.181375 1.124867 2.750540 3.996398 2.538597 5.226343 4.436178 2.637239 3.829808 4.391803 4.713326 6.023409 6.441876 5.155544 6.195004 3.092660 2.477683 1.795858 0.000000 2.138978 4.200334 2.809877 5.250352 5.006263 2.657766 5.186662 4.131236 4.619431 3.395479 1.102179 4.269321 3.276143 6.203982 5.544733 5.337891 5.994521 2.109748 2.754170 5.333459 6.173233 4.460375 4.516150 4.744406 5.514435 3.561666 3.796952 0.000000 2.180877 4.239719 2.781041 5.252316 4.648209 3.282558 5.546580 4.530969 4.263033 2.818513 1.121028 4.711145 2.630654 6.237709 5.207877 4.624443 5.745731 2.781125 3.858347 5.995449 6.447937 4.459432 5.172054 4.778622 4.933680 3.086483 2.668425 1.801014 0.000000 2.113360 4.614399 3.430642 5.943600 4.879902 3.982657 6.291480 5.476345 4.005970 2.587887 1.104958 4.725562 3.770735 6.783387 6.168437 5.177137 5.876383 3.677636 4.088625 6.460203 7.324999 5.713153 6.063726 4.173401 4.646517 2.253690 2.992979 1.780346 1.799328 0.000000 C10H19N 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 0 134.1137 AuxInfo=1/0/N:11,7,8,9,4,5,6,10,2,3,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s5;s1s9;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6155668 0.9437626 0.6333455 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26853 LenC2= 5312 LenP2D= 18662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.10D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.321709044626 -446.394973539687 -0.073264495061 -446.578385885387 -0.183412345700 -446.579179281329 -0.000793395942 -446.581641050420 -0.002461769091 -446.581693686775 -0.000052636355 -446.581704113168 -0.000010426394 -446.581492340309 0.000211772859 -446.581492696924 -0.000000356615 -446.581492691677 0.000000005247 -446.581492722189 -0.000000030512 -446.581492722427 -0.000000000238 -446.581492722454 -0.000000000026 -446.581492722452 0.000000000002 -446.581492722 14 4.441009036391e+02 -2.395808903076e+03 8.252872927958e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454422. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.85D-15 1.08D-09 XBig12= 9.49D+01 2.65D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.85D-15 1.08D-09 XBig12= 5.15D+00 3.53D-01. 90 vectors produced by pass 2 Test12= 4.85D-15 1.08D-09 XBig12= 9.20D-03 9.46D-03. 90 vectors produced by pass 3 Test12= 4.85D-15 1.08D-09 XBig12= 1.54D-06 1.07D-04. 37 vectors produced by pass 4 Test12= 4.85D-15 1.08D-09 XBig12= 5.22D-11 6.15D-07. 3 vectors produced by pass 5 Test12= 4.85D-15 1.08D-09 XBig12= 1.88D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.641 0.335 113.759 -0.224 -0.007 89.643 174.419 0.142 171.315 0.431 -0.686 166.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.500S 2017-07-27T12:40:04.000+02:00 -13.97695 -9.91281 -9.90655 -9.90041 -9.88601 -9.88426 -9.88251 -9.88195 -9.88142 -9.88122 -9.88068 -0.82892 -0.74003 -0.70650 -0.65983 -0.65293 -0.60998 -0.56157 -0.54290 -0.51740 -0.48901 -0.48389 -0.42345 -0.40801 -0.40051 -0.39140 -0.38067 -0.37052 -0.36179 -0.35834 -0.33821 -0.32942 -0.31601 -0.30854 -0.30150 -0.29330 -0.28875 -0.28085 -0.27199 -0.26528 -0.24509 -0.23990 -0.15320 0.08172 0.08944 0.09981 0.10509 0.11229 0.11647 0.11925 0.12915 0.13728 0.14759 0.14935 0.15425 0.16048 0.16832 0.17463 0.18219 0.18468 0.19233 0.19370 0.20066 0.20237 0.20622 0.21406 0.21847 0.22500 0.23350 0.24086 0.24744 0.24998 0.26085 0.27170 0.28895 0.29597 0.31547 0.32222 0.33166 0.33899 0.34213 0.36098 0.37223 0.37695 0.38043 0.38857 0.40381 0.40873 0.43412 0.43746 0.45280 0.46578 0.48326 0.50145 0.50811 0.51685 0.52436 0.54769 0.56386 0.57196 0.59129 0.67523 0.71618 0.73810 0.78078 0.82625 0.84220 0.87934 0.90197 0.92331 0.94814 0.95725 0.98326 0.99356 1.01207 1.02705 1.05341 1.07368 1.09060 1.10021 1.12868 1.13662 1.15092 1.15916 1.17428 1.18451 1.19012 1.19548 1.21506 1.21573 1.26631 1.31078 1.40724 1.43918 1.47858 1.53218 1.64049 22.46417 22.56154 22.58612 22.61274 22.62134 22.65122 22.68325 22.69873 22.70648 22.72118 31.58250 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.102537 0.005881 -0.025887 -0.474255 -0.488419 -0.482411 -0.395701 -0.396931 -0.386380 -0.380342 -0.644306 0.216343 0.165400 0.195903 0.193560 0.191493 0.210879 0.204137 0.210550 0.195271 0.193613 0.190259 0.197152 0.207756 0.187337 0.206062 0.167682 0.237338 0.184596 0.215956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.102537 0.222225 0.139513 -0.084792 -0.086047 -0.067724 -0.006816 -0.009520 0.008713 -0.006597 -0.006416 0.00000 2.62994009e-02 1.03375822e-02 2.72451417e-01 1.23641475e+02 3.34678955e-01 1.13759278e+02 -2.24299292e-01 -6.58726701e-03 8.96429297e+01 -17.5979 -0.0007 0.0004 0.0005 17.6078 38.8789 87.5118 125.2169 161.8683 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.4020 125.1714 161.8647 215.0340 247.5858 288.3437 305.2614 333.2850 379.3831 390.0612 395.3547 431.9451 438.5923 493.0667 523.0233 544.5301 757.0639 802.0987 827.1104 835.2011 855.5500 892.7573 896.5271 910.4319 959.0176 982.9047 1004.5216 1019.9225 1052.0191 1068.3661 1075.3816 1098.5999 1104.2373 1116.5916 1122.5066 1142.4432 1161.0815 1174.1250 1180.3181 1229.0138 1237.7664 1245.3767 1255.4711 1272.9203 1282.1938 1303.6850 1311.5667 1326.8571 1332.0619 1338.0698 1345.8841 1347.4713 1349.6986 1361.0932 1369.2901 1432.1362 1453.5574 1457.5700 1461.6799 1464.2136 1464.7250 1470.8916 1473.3678 1478.5860 1484.0926 2763.9940 2808.1204 2848.3583 2947.1320 2949.7298 2960.1229 2962.4880 2964.4107 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