Gaussian 09 GINC-KIMIK2033 CBGUSER 000241955 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(9,10)/CRV:8.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2634.inp" -scrdir="/scratch/" chk=000241955.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000241955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 12 5 8 9 6 10 11 7 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2098 1.5082 1.5082 1.4944 1.5531 1.5428 1.5458 1.5531 1.5428 1.5458 1.5048 1.1103 1.1078 1.5048 1.1078 1.1103 1.1 1.0937 1.0947 1.0949 1.0973 1.0942 1.1 1.0947 1.0937 1.0949 1.0941 1.0973 1.1005 1.102 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 8 2 2 2 6 6 10 3 3 3 7 7 13 4 4 4 7 7 15 1 1 5 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 2 2 2 29 29 30 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 4 12 12 5 8 9 8 9 9 6 10 11 10 11 11 7 13 14 13 14 14 7 15 16 15 16 16 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.7894 111.8629 111.8656 109.4323 114.0754 108.1639 108.8644 107.104 108.9725 109.4345 114.0749 108.1621 108.8652 107.1026 108.973 112.422 109.5132 109.9124 108.6436 110.4704 105.6425 112.4249 109.9119 109.513 110.4701 108.642 105.6419 123.2067 123.2064 113.561 111.5981 111.9115 111.3973 107.4654 107.0507 107.1501 112.0247 111.0214 111.2331 107.2501 107.1895 107.9046 111.5977 111.3975 111.9119 107.0505 107.4655 107.1497 112.0233 111.2336 111.021 107.1916 107.248 107.9061 114.215 109.6477 109.6563 108.3392 108.3364 106.3394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 12 12 12 3 3 3 12 12 12 3 3 3 4 4 4 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 3 3 13 13 14 14 4 4 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 5 8 9 5 8 9 6 10 11 6 10 11 29 30 31 29 30 31 7 13 14 7 13 14 7 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 15 16 7 15 16 7 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 6 1 6 1 6 1 5 1 5 1 5 -51.1258 71.0932 -167.4835 177.1867 -60.5943 60.829 51.1197 -71.1016 167.476 -177.194 60.5846 -60.8377 67.2404 -54.5552 -170.9612 -67.3726 170.8318 54.4258 50.0145 -70.8575 173.5083 -75.2729 163.8552 48.221 167.0423 46.1703 -69.4638 -62.2375 58.2377 178.1698 60.2925 -179.2323 -59.3002 176.7877 -62.7372 57.195 -71.8882 47.9897 168.1653 170.2526 -69.8695 50.3061 52.6385 172.5164 -67.308 -50.0027 -173.4981 70.8689 75.286 -48.2093 -163.8423 -167.0289 69.4758 -46.1572 62.2363 -178.1712 -58.2391 -60.2968 59.2956 179.2277 -176.7911 -57.1987 62.7335 71.8625 -168.1891 -48.0115 -170.2774 -50.3289 69.8487 -52.6628 67.2857 -172.5367 127.871 -53.928 -110.7589 67.4421 4.6891 -177.1099 -127.8769 53.9221 -4.6937 177.1053 110.7525 -67.4485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30199 LenC2= 5965 LenP2D= 20815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.43D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00229 0.00236 0.00267 0.00302 0.00451 0.00482 0.01117 0.01447 0.02293 0.02964 0.03950 0.04996 0.05098 0.05154 0.05251 0.05256 0.05318 0.05332 0.05442 0.05559 0.05561 0.05650 0.05651 0.05759 0.06358 0.06648 0.06688 0.07239 0.07565 0.08651 0.08886 0.09190 0.09807 0.12123 0.14347 0.14978 0.15663 0.15844 0.15958 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16036 0.16058 0.16144 0.16260 0.16874 0.17459 0.19070 0.21493 0.24951 0.25471 0.26850 0.28011 0.28270 0.28328 0.29330 0.30305 0.30577 0.32008 0.32429 0.32563 0.32837 0.32886 0.32963 0.33433 0.33564 0.33682 0.33689 0.33987 0.34104 0.34258 0.34270 0.34283 0.34306 0.34338 0.34393 0.34427 0.34442 0.35188 0.36739 0.92454 RFO step: Lambda=-7.92930809D-07. 1 2 3 0.00137929 0.00000185 0.00000000 0.00000187 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.38565 2.85396 2.85421 2.79525 2.96304 2.95564 2.93827 2.96281 2.95536 2.93889 2.86370 2.09298 2.08512 2.86370 2.08507 2.09305 2.08348 2.08888 2.08975 2.08686 2.08763 2.08838 2.08339 2.08981 2.08908 2.08678 2.08841 2.08762 2.11042 2.08083 2.08043 2.08632 1.98297 1.98479 1.90124 2.00877 1.90350 1.89952 1.85783 1.88716 1.90135 2.00858 1.90402 1.90062 1.85703 1.88635 1.94736 1.88102 1.91453 1.89768 1.91833 1.90405 1.94848 1.91436 1.88066 1.91855 1.89701 1.90386 2.15408 2.15400 1.97436 1.96320 1.93694 1.91743 1.89241 1.87372 1.87706 1.96365 1.92542 1.90802 1.90198 1.86934 1.89344 1.96378 1.91753 1.93650 1.87403 1.89243 1.87645 1.96345 1.90812 1.92548 1.86917 1.90221 1.89341 2.00063 1.91982 1.91952 1.87799 1.87773 1.86255 -0.87345 1.26482 -2.89451 2.98728 -1.15763 0.96623 0.87194 -1.26773 2.89238 -2.98950 1.15402 -0.96905 1.22213 -0.89647 -2.94302 -1.24303 2.92155 0.87500 0.87601 -1.20615 3.00604 -1.32676 2.87428 0.80327 2.92622 0.84407 -1.22694 -1.29663 0.82697 2.90050 0.84257 2.96617 -1.24348 2.85389 -1.30570 0.76783 -1.36203 0.76592 2.84665 2.87244 -1.28279 0.79794 0.83397 2.96192 -1.24054 -0.87339 -3.00433 1.20838 1.32996 -0.80099 -2.87146 -2.92384 1.22840 -0.84207 1.28917 -2.90711 -0.83455 -0.85088 1.23602 -2.97460 -2.86140 -0.77449 1.29807 1.36559 -2.84335 -0.76256 -2.86892 -0.79468 1.28611 -0.82998 1.24426 -2.95813 2.11156 -0.98949 -2.09938 1.08276 -0.01628 -3.11733 -2.11264 0.98840 0.01589 3.11694 2.09849 -1.08365 -0.00041 0.00014 0.00004 0.00018 -0.00010 -0.00016 0.00005 -0.00009 -0.00016 0.00003 -0.00004 0.00003 -0.00005 -0.00005 -0.00005 0.00003 -0.00003 -0.00005 -0.00001 -0.00004 -0.00006 -0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00007 -0.00013 -0.00004 -0.00001 -0.00005 0.00011 -0.00007 0.00000 -0.00005 0.00006 0.00002 -0.00006 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00008 -0.00004 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00007 0.00008 0.00003 -0.00004 0.00000 -0.00005 0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00008 -0.00007 -0.00003 0.00003 0.00000 -0.00004 -0.00002 -0.00006 0.00006 0.00006 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00006 0.00001 0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00002 0.00002 0.00004 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00004 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00005 0.00001 0.00003 -0.00004 0.00002 -0.00013 -0.00003 0.00005 -0.00013 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00011 0.00015 -0.00005 -0.00005 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0.00020 0.00019 -0.00035 -0.00032 -0.00034 -0.00038 -0.00035 -0.00036 -0.00025 -0.00022 -0.00024 0.00190 0.00024 0.00187 0.00020 0.00175 0.00008 -0.00187 -0.00020 -0.00175 -0.00008 -0.00184 -0.00017 -0.00029 0.00032 0.00025 0.00035 0.00010 -0.00040 0.00004 0.00007 -0.00041 0.00002 -0.00013 -0.00004 -0.00013 -0.00014 -0.00012 -0.00004 -0.00011 -0.00009 -0.00004 -0.00007 -0.00012 -0.00003 -0.00010 -0.00005 -0.00009 -0.00006 -0.00003 -0.00013 -0.00025 -0.00006 -0.00005 -0.00005 0.00000 -0.00020 -0.00016 0.00001 0.00056 -0.00008 -0.00038 0.00002 -0.00016 -0.00002 0.00037 0.00000 -0.00027 0.00006 -0.00080 -0.00016 -0.00017 0.00050 0.00036 0.00030 -0.00082 -0.00013 -0.00013 0.00034 0.00047 0.00030 0.00013 0.00013 -0.00032 -0.00005 -0.00004 0.00008 0.00011 0.00002 -0.00013 0.00000 -0.00021 0.00040 0.00001 -0.00022 0.00003 -0.00012 0.00008 -0.00008 0.00004 0.00014 -0.00006 0.00002 0.00041 -0.00026 -0.00017 -0.00004 0.00005 -0.00014 -0.00006 -0.00016 0.00028 0.00025 -0.00017 0.00010 -0.00012 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-0.00021 -0.00017 -0.00025 0.00201 0.00211 0.00226 0.00184 0.00194 0.00209 0.00185 0.00196 0.00210 -0.00181 -0.00210 -0.00221 -0.00250 -0.00145 -0.00174 0.00190 0.00220 0.00153 0.00183 0.00230 0.00259 2.38538 2.85431 2.85442 2.79561 2.96301 2.95521 2.93836 2.96275 2.95493 2.93896 2.86356 2.09298 2.08498 2.86355 2.08494 2.09306 2.08339 2.08878 2.08972 2.08679 2.08750 2.08836 2.08331 2.08977 2.08899 2.08673 2.08839 2.08748 2.11015 2.08076 2.08040 2.08616 1.98313 1.98454 1.90103 2.00870 1.90411 1.89943 1.85746 1.88726 1.90115 2.00847 1.90430 1.90062 1.85688 1.88652 1.94664 1.88085 1.91448 1.89807 1.91861 1.90434 1.94768 1.91434 1.88053 1.91882 1.89740 1.90416 2.15423 2.15414 1.97407 1.96310 1.93690 1.91751 1.89255 1.87378 1.87691 1.96364 1.92514 1.90843 1.90206 1.86911 1.89348 1.96361 1.91761 1.93643 1.87411 1.89260 1.87637 1.96344 1.90855 1.92515 1.86903 1.90221 1.89348 2.00049 1.91971 1.91927 1.87832 1.87802 1.86245 -0.87361 1.26433 -2.89444 2.98756 -1.15769 0.96672 0.87223 -1.26722 2.89254 -2.98948 1.15426 -0.96917 1.22137 -0.89748 -2.94369 -1.24341 2.92092 0.87471 0.87687 -1.20523 3.00674 -1.32560 2.87548 0.80427 2.92749 0.84539 -1.22582 -1.29574 0.82794 2.90131 0.84306 2.96674 -1.24307 2.85394 -1.30556 0.76782 -1.36564 0.76220 2.84306 2.86897 -1.28638 0.79449 0.83074 2.95858 -1.24374 -0.87449 -3.00524 1.20720 1.32858 -0.80216 -2.87291 -2.92509 1.22735 -0.84340 1.28855 -2.90769 -0.83521 -0.85118 1.23577 -2.97494 -2.86161 -0.77466 1.29782 1.36760 -2.84124 -0.76030 -2.86708 -0.79274 1.28820 -0.82813 1.24621 -2.95603 2.10975 -0.99159 -2.10159 1.08026 -0.01773 -3.11907 -2.11074 0.99060 0.01742 3.11876 2.10078 -1.08106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000052 0.006725 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024934e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 3 4 12 5 8 9 6 10 11 7 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.2624 1.5103 1.5104 1.4792 1.568 1.5641 1.5549 1.5679 1.5639 1.5552 1.5154 1.1076 1.1034 1.5154 1.1034 1.1076 1.1025 1.1054 1.1058 1.1043 1.1047 1.1051 1.1025 1.1059 1.1055 1.1043 1.1051 1.1047 1.1168 1.1011 1.1009 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 2 5 5 8 2 2 2 6 6 10 3 3 3 7 7 13 4 4 4 7 7 15 1 1 5 3 3 3 17 17 18 3 3 3 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 2 2 2 29 29 30 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 4 12 12 5 8 9 8 9 9 6 10 11 10 11 11 7 13 14 13 14 14 7 15 16 15 16 16 5 6 6 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.5374 113.616 113.7203 108.9329 115.0942 109.0623 108.8343 106.446 108.1263 108.9391 115.0834 109.0926 108.8973 106.3999 108.0802 111.5755 107.7747 109.6944 108.7289 109.9122 109.0939 111.6395 109.685 107.7541 109.9248 108.6908 109.0832 123.4195 123.4148 113.1223 112.4828 110.9787 109.8604 108.427 107.3562 107.5476 112.5088 110.3185 109.3215 108.9755 107.1052 108.4861 112.516 109.8665 110.9534 107.3743 108.4283 107.5125 112.4975 109.3271 110.3219 107.0956 108.9888 108.4846 114.6276 109.9976 109.9804 107.6008 107.586 106.7165 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 4 4 4 12 12 12 3 3 3 12 12 12 3 3 3 4 4 4 2 2 2 8 8 8 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 10 10 10 3 3 13 13 14 14 4 4 15 15 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 5 8 9 5 8 9 6 10 11 6 10 11 29 30 31 29 30 31 7 13 14 7 13 14 7 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 7 15 16 7 15 16 7 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 6 1 6 1 6 1 5 1 5 1 -50.0452 72.4691 -165.843 171.1586 -66.3272 55.3607 49.9583 -72.6356 165.7212 -171.2855 66.1207 -55.5226 70.023 -51.3638 -168.6225 -71.2206 167.3926 50.1338 50.1914 -69.107 172.2333 -76.0176 164.6839 46.0242 167.6598 48.3614 -70.2983 -74.2914 47.3819 166.1865 48.2757 169.949 -71.2464 163.5156 -74.8111 43.9935 -78.0386 43.884 163.101 164.5788 -73.4986 45.7184 47.7829 169.7054 -71.0775 -50.0413 -172.1354 69.2351 76.2008 -45.8933 -164.5228 -167.5235 70.3824 -48.2471 73.8642 -166.5652 -47.8159 -48.752 70.8186 -170.4322 -163.9459 -44.3753 74.374 78.2428 -162.9122 -43.6914 -164.3769 -45.5319 73.6889 -47.5544 71.2906 -169.4886 120.9832 -56.6934 -120.2856 62.0377 -0.933 -178.6096 -121.0455 56.6313 0.9106 178.5873 120.2345 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(9,10)/CRV:8.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029660 0.000000 3.533591 1.508197 0.000000 3.533664 1.508194 2.582692 0.000000 2.392064 2.499088 1.553119 2.985762 0.000000 2.392060 2.499122 2.985756 1.553121 2.517752 0.000000 1.209780 2.885488 2.541545 2.541590 1.504793 1.504791 0.000000 3.774399 2.559927 1.542780 3.258219 2.518297 3.790787 3.151062 0.000000 4.814403 2.473432 1.545841 3.875251 2.492796 4.304038 3.845640 2.514065 0.000000 3.774675 2.559913 3.258286 1.542775 3.790981 2.518308 3.151269 3.188938 4.681088 0.000000 4.814448 2.473406 3.875220 1.545845 4.303931 2.492778 3.845626 4.681077 4.889401 2.514072 0.000000 5.399057 1.494422 2.487285 2.487323 3.845820 3.845871 4.314381 3.040927 2.929209 3.040870 2.929317 0.000000 3.041113 2.833076 2.190227 3.419222 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0.26294 0.51658 0.26038 0.51720 0.26779 0.51486 0.26394 0.51196 0.24845 0.51767 0.27969 0.51545 0.24585 0.51545 0.24596 -0.0505 3.2242 0.4371 3.2541 -70.9323 -85.9170 -75.2909 0.2334 0.0670 -4.3001 6.4477 -8.5369 2.0892 0.2334 0.0670 -4.3001 0.5452 32.2573 6.9755 -0.8455 -11.1929 2.1685 0.1644 -9.9154 8.2531 -0.0933 -1132.6441 -1187.9926 -437.2790 -0.8257 -0.0223 1.6926 -23.0989 0.0647 -2.7452 -359.8072 -269.1556 -248.2036 1.0075 0.4038 -0.3173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(9,10)/CRV:8.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035209 0.000000 3.547849 1.510251 0.000000 3.549032 1.510385 2.609830 0.000000 2.448984 2.505207 1.567971 3.010124 0.000000 2.448931 2.505312 3.009494 1.567852 2.529133 0.000000 1.262433 2.878964 2.550000 2.550869 1.515404 1.515405 0.000000 3.744875 2.594365 1.564058 3.335805 2.547203 3.859112 3.175982 0.000000 4.850723 2.496459 1.554864 3.906912 2.501315 4.325230 3.859671 2.525286 0.000000 3.750171 2.594195 3.337087 1.563911 3.862930 2.547987 3.180074 3.328122 4.770431 0.000000 4.851315 2.497310 3.907279 1.555196 4.324659 2.500732 3.859662 4.770793 4.922650 2.524698 0.000000 5.421316 1.479181 2.501737 2.503338 3.850878 3.851985 4.323354 3.154859 2.923646 3.154572 2.928160 0.000000 3.148227 2.796384 2.178417 3.387836 1.107555 2.784494 2.144985 3.482568 2.598304 4.552597 4.408735 4.105397 0.000000 2.586609 3.459037 2.200481 4.008309 1.103397 3.477219 2.157057 2.666786 2.814783 4.630817 5.393186 4.681993 1.801024 0.000000 2.586743 3.458943 4.007271 2.200234 3.477297 1.103371 2.157199 4.625720 5.393327 2.666814 2.814634 4.683241 3.786771 4.299443 0.000000 3.147495 2.797320 3.388366 2.178069 2.784340 1.107596 2.144523 4.550453 4.411288 3.482605 2.596172 4.107449 2.580432 3.786315 1.800915 0.000000 3.097722 3.008454 2.231752 3.238734 2.727114 3.572663 2.823471 1.102532 3.493769 2.872657 4.754459 3.752438 3.796851 2.816031 4.121144 4.455632 0.000000 4.698753 2.790320 2.214975 3.588210 3.516399 4.480931 4.080906 1.105387 2.901826 3.373879 4.844303 2.803391 4.351647 3.741818 5.206856 5.178103 1.791068 0.000000 4.145543 3.517504 2.200995 4.365915 2.876495 4.694912 3.746087 1.105847 2.631969 4.400067 5.809565 4.043202 3.765175 2.571247 5.478571 5.312862 1.779297 1.783780 0.000000 5.695936 2.929150 2.225263 4.399473 3.481955 5.107179 4.739441 2.699028 1.104319 5.063976 5.328760 2.806119 3.686054 3.736482 6.139156 5.276021 3.783400 2.660625 2.759616 0.000000 5.264669 2.625333 2.197938 4.017883 2.850517 4.369732 4.149273 3.491991 1.104727 5.159002 4.749299 3.031018 2.510847 3.360016 5.471360 4.183412 4.374996 3.834613 3.709210 1.798144 0.000000 4.895371 3.435130 2.185401 4.719057 2.598009 4.868614 4.087796 2.843569 1.105124 5.513338 5.849465 4.002559 2.690468 2.474521 5.911277 4.953725 3.748905 3.418402 2.525313 1.777281 1.793301 0.000000 3.108737 3.005349 3.236576 2.231996 3.577743 2.732200 2.831758 2.865199 4.750314 1.102481 3.494499 3.746150 4.459998 4.127435 2.822107 3.801293 2.107890 3.098491 3.825681 5.089785 5.316428 5.308612 0.000000 4.145220 3.518124 4.365838 2.200968 4.695159 2.873770 3.745415 4.398167 5.808944 1.105881 2.633853 4.046872 5.311916 5.479593 2.566821 3.762125 3.828953 4.452318 5.447313 6.139120 6.113375 6.548995 1.779489 0.000000 4.707924 2.792504 3.595328 2.214604 4.489482 3.517465 4.088218 3.384254 4.848472 1.105495 2.896918 2.803997 5.183396 5.218120 3.741027 4.351167 3.119435 3.063631 4.462793 4.897497 5.289357 5.677755 1.791129 1.783494 0.000000 5.696640 2.931609 4.401747 2.225386 5.108138 3.480959 4.739869 5.066748 5.330658 2.696416 1.104277 2.813545 5.275033 6.140765 3.734689 3.684222 5.097546 4.895701 6.141257 5.522701 5.213520 6.339123 3.780840 2.760543 2.652467 0.000000 4.895068 3.435472 4.718564 2.185776 4.866650 2.595943 4.086545 5.512780 5.848671 2.844905 1.105139 4.007192 4.949370 5.909773 2.473461 2.685209 5.311406 5.672254 6.549453 6.336863 5.679336 6.701732 3.753088 2.528758 3.415089 1.777150 0.000000 5.265413 2.625089 4.017173 2.198268 4.368197 2.851641 4.149400 5.158516 4.748316 3.491257 1.104720 3.033450 4.179952 5.469896 3.362333 2.511098 5.318802 5.285946 6.112710 5.210376 4.333186 5.679495 4.375617 3.711051 3.829335 1.798252 1.793291 0.000000 5.669211 2.193621 2.913063 2.924446 4.360612 4.367603 4.728333 2.981214 3.464720 2.993226 3.485264 1.116787 4.838856 5.060039 5.069931 4.846212 3.492842 2.295531 3.889339 3.125808 3.847791 4.452755 3.490770 3.909153 2.312704 3.153174 4.475102 3.862772 0.000000 6.022926 2.124728 2.693108 3.441428 4.095848 4.607373 4.892467 3.431074 2.475982 4.196461 3.847148 1.101127 4.204615 4.813468 5.543880 4.714888 4.263842 3.067127 4.086020 2.119428 2.472407 3.556515 4.671995 5.127631 3.844304 3.772565 4.945019 3.706153 1.789801 0.000000 6.018868 2.124352 3.441793 2.685995 4.608869 4.093494 4.890366 4.192012 3.852447 3.413347 2.473268 1.100915 4.719618 5.545085 4.808396 4.208089 4.669952 3.835726 5.122239 3.773965 3.718357 4.950054 4.243504 4.072595 3.042855 2.113864 3.553408 2.477393 1.789462 1.766880 0.000000 1.0259310 1.0200992 0.6718061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 157 157 157 157 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30199 LenC2= 5956 LenP2D= 20747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.360660133233 -521.487672054636 -0.127011921404 -521.640696075244 -0.153024020608 -521.145681330842 0.495014744403 -521.647025346887 -0.501344016045 -521.702038014054 -0.055012667167 -521.702315529924 -0.000277515870 -521.702354360491 -0.000038830567 -521.702356528517 -0.000002168026 -521.702258206927 0.000098321590 -521.702258902504 -0.000000695576 -521.702258747694 0.000000154810 -521.702258967939 -0.000000220245 -521.702258977430 -0.000000009491 -521.702258977864 -0.000000000434 -521.702258977937 -0.000000000073 -521.702258977953 -0.000000000016 -521.702258978 17 5.194799989025e+02 -2.828216840741e+03 9.797061783707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98678570e-02 1.26850093e+00 1.71958179e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001106484 -0.070854616 -0.035435790 -0.000173177 0.007365274 -0.003328135 0.002336381 0.002360622 0.007031641 -0.002328307 0.002121535 0.006965832 0.011183452 0.000781975 0.005722225 -0.011243197 0.000434544 0.005714611 -0.000816356 0.053072787 0.031764705 -0.000365932 -0.004605528 -0.006378787 -0.000811352 0.002190168 0.001049824 0.000491454 -0.004544943 -0.006455023 0.000658358 0.002210325 0.001065926 0.000072844 -0.001653148 0.013040885 -0.003392991 0.002948873 -0.000547550 -0.003099939 0.000502925 -0.002349997 0.003076385 0.000616670 -0.002349720 0.003303926 0.003040311 -0.000537297 0.005346297 -0.001216383 -0.000883884 0.000003164 0.007097240 -0.002280832 0.006923013 -0.002563099 0.000737109 0.002845306 0.004330135 -0.003744433 -0.003084171 -0.000796632 0.004580080 0.005188967 -0.005100190 -0.001715058 -0.005306365 -0.001361471 -0.000853836 -0.006842056 -0.002784718 0.000739133 -0.000230214 0.007077913 -0.002235366 -0.002938910 0.004277820 -0.003762511 -0.005045199 -0.005249557 -0.001727824 0.003104769 -0.000706976 0.004590978 0.000007340 0.001569248 -0.007262826 -0.000892327 -0.000256431 -0.000585946 0.000922350 -0.000304673 -0.000568135 0.070854616 0.011160642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.712813444307 -521.712904681138 -0.000091236831 -521.712905133311 -0.000000452173 -521.712870837421 0.000034295889 -521.712870368042 0.000000469380 -521.712871284351 -0.000000916309 -521.712871507779 -0.000000223428 -521.712871558597 -0.000000050818 -521.712871559062 -0.000000000465 -521.712871559211 -0.000000000149 -521.712871559205 0.000000000005 -521.712871559 11 5.189653276533e+02 -2.813653956906e+03 9.727651813206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749089 -13.990339 -9.980888 -9.950797 -9.950734 -9.910098 -9.898679 -9.898637 -9.886882 -9.886850 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-0.47362 0.06112 -0.84116 0.16435 0.33293 -0.15768 0.58729 -0.84289 -0.00618 -1.05597 -0.57039 -0.22442 0.06564 0.40872 0.07872 0.03907 0.52620 0.19056 -0.24136 -1.39427 0.72105 0.56241 -0.57508 0.19049 -0.16113 -0.55813 0.54192 0.87376 -0.74205 0.80033 0.04846 -0.29471 0.37646 -0.06956 0.06400 -0.93120 1.04232 1.45004 -0.39048 -1.49403 -0.34817 0.78964 0.76795 -0.93830 -0.22996 -0.03152 -0.45716 0.14610 -0.05563 0.04532 0.01265 -0.14971 -0.03564 0.02840 0.07643 0.02673 0.03420 -0.04813 0.00604 0.01068 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85913 0.97850 0.85794 1.36002 1.03337 0.96985 0.44012 0.24594 0.31793 1.15937 0.83095 0.81823 0.78938 0.88455 0.88908 1.23786 0.07024 0.05315 0.43641 1.17450 0.81398 0.73536 0.47931 0.80029 0.83952 0.86756 -0.02104 -0.02029 -0.00038 1.17450 0.81398 0.73537 0.47954 0.80289 0.83673 0.86763 -0.02041 -0.02048 -0.00020 1.17427 0.81405 0.72564 0.67388 0.89486 0.87688 0.91338 0.16836 0.08489 0.19608 1.17427 0.81405 0.72564 0.67398 0.89349 0.87823 0.91348 0.16572 0.08749 0.19595 1.17467 0.81378 0.79241 0.36393 0.93598 0.81099 0.69246 0.05108 0.07775 0.13880 1.17425 0.81426 0.72284 0.70925 0.91758 0.92231 0.86780 0.21505 0.24215 0.14318 1.17426 0.81422 0.72476 0.71829 0.88817 0.90866 0.90873 0.20262 0.20893 0.22517 1.17425 0.81426 0.72287 0.70925 0.91783 0.92199 0.86781 0.21496 0.24208 0.14317 1.17426 0.81422 0.72479 0.71805 0.88689 0.90984 0.90865 0.19975 0.21209 0.22494 1.17424 0.81430 0.72863 0.72320 0.95872 0.80099 0.92938 0.24072 0.10205 0.22066 0.50738 0.26371 0.50993 0.26002 0.50994 0.25998 0.50737 0.26374 0.51379 0.25439 0.51154 0.27111 0.51029 0.26898 0.51280 0.26754 0.50927 0.25597 0.51114 0.26619 0.51381 0.25445 0.51027 0.26915 0.51154 0.27058 0.51284 0.26810 0.51114 0.26588 0.50924 0.25577 0.51180 0.29747 0.51589 0.23704 0.51594 0.23733 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.195354 -0.169208 0.331188 0.330465 -0.522291 -0.522286 0.148144 -0.728683 -0.773799 -0.728468 -0.773488 -0.692898 0.228901 0.230054 0.230081 0.228888 0.231818 0.217357 0.220729 0.219665 0.234762 0.222672 0.231732 0.220579 0.217887 0.219056 0.222977 0.234989 0.190734 0.247064 0.246736 0.00000 -2.28699143e-02 1.36440546e+00 3.30117916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0581 3.4680 0.8391 3.5685 -70.7706 -86.3388 -75.6174 0.2450 0.0725 -4.4240 6.8050 -8.7632 1.9582 0.2450 0.0725 -4.4240 0.4779 32.2665 10.1824 -0.8711 -10.5357 2.8530 0.1424 -8.3644 11.3144 -0.1118 -1161.2825 -1193.6454 -447.9216 -0.8646 0.2179 1.4752 -37.5638 0.2231 -11.7067 -367.6923 -279.6373 -252.1187 -4.1685 0.5452 -0.3562 0 -521.7128716 3.949E-9 9.144E-5 5.0593218,-6.5151917,1.4558699,0.18212,0.0538691,-3.2891436 C01 [X(C10H19N1O1)] -0.0228699 1.3644055 0.3301179 @ -0.000003832 0.000320588 0.000264274 -0.000015511 -0.000106724 0.000105945 0.000039332 -0.000076443 -0.000170751 -0.000042006 -0.000095253 -0.000175723 0.000058245 -0.000051164 0.000029872 -0.000034105 -0.000053812 0.000035152 -0.000002143 -0.000137000 -0.000416523 -0.000094657 0.000010710 0.000097374 0.000098303 -0.000049099 0.000078572 0.000078421 0.000033845 0.000071248 -0.000060612 -0.000018068 0.000068042 -0.000030661 0.000326599 -0.000252134 -0.000001615 0.000040733 0.000032141 -0.000042318 0.000026396 0.000023715 0.000040892 0.000023969 0.000020440 0.000001553 0.000037460 0.000031716 0.000002936 0.000005934 0.000038904 0.000030253 -0.000044040 0.000026697 -0.000007209 0.000022534 -0.000011500 0.000025466 -0.000056513 -0.000011926 -0.000024074 -0.000017927 -0.000070930 0.000011678 0.000046509 0.000020590 0.000005938 -0.000005766 0.000042817 0.000018495 0.000019613 -0.000006253 -0.000018638 -0.000043362 0.000030651 -0.000003307 -0.000030859 -0.000008468 -0.000012742 0.000045151 0.000013939 0.000023291 -0.000019141 -0.000075261 -0.000001175 -0.000078371 0.000113306 -0.000044200 -0.000035850 0.000025055 0.000004000 -0.000040649 0.000029023 150.11309999999997 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(9,10)/CRV:8.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000241955 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(9,10)/CRV:8.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32392.inp" -scrdir="/scratch/" chk=000241955-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 000241955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000536 0.000118 0.028683 0.007651 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.194729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.2105777384 158 364 158 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(9,10)/CRV:8.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035209 0.000000 3.547848 1.510252 0.000000 3.549032 1.510385 2.609831 0.000000 2.448983 2.505207 1.567971 3.010124 0.000000 2.448931 2.505312 3.009495 1.567852 2.529134 0.000000 1.262433 2.878965 2.550001 2.550869 1.515404 1.515406 0.000000 3.744874 2.594365 1.564058 3.335805 2.547202 3.859113 3.175983 0.000000 4.850723 2.496459 1.554864 3.906913 2.501315 4.325230 3.859671 2.525285 0.000000 3.750170 2.594195 3.337088 1.563910 3.862930 2.547987 3.180074 3.328122 4.770431 0.000000 4.851314 2.497309 3.907279 1.555196 4.324659 2.500731 3.859661 4.770793 4.922650 2.524697 0.000000 5.421315 1.479181 2.501738 2.503339 3.850878 3.851985 4.323354 3.154859 2.923646 3.154573 2.928160 0.000000 3.148227 2.796384 2.178417 3.387836 1.107555 2.784494 2.144985 3.482567 2.598304 4.552597 4.408734 4.105396 0.000000 2.586610 3.459037 2.200481 4.008310 1.103397 3.477219 2.157057 2.666786 2.814783 4.630817 5.393186 4.681994 1.801024 0.000000 2.586742 3.458943 4.007271 2.200234 3.477297 1.103371 2.157199 4.625719 5.393327 2.666814 2.814634 4.683241 3.786771 4.299443 0.000000 3.147495 2.797320 3.388367 2.178070 2.784341 1.107596 2.144523 4.550453 4.411289 3.482605 2.596173 4.107449 2.580432 3.786316 1.800916 0.000000 3.097722 3.008454 2.231752 3.238733 2.727114 3.572663 2.823471 1.102532 3.493769 2.872656 4.754458 3.752438 3.796850 2.816031 4.121143 4.455632 0.000000 4.698753 2.790320 2.214975 3.588210 3.516399 4.480931 4.080905 1.105387 2.901826 3.373879 4.844303 2.803392 4.351647 3.741818 5.206855 5.178104 1.791068 0.000000 4.145543 3.517504 2.200994 4.365915 2.876495 4.694913 3.746087 1.105847 2.631968 4.400067 5.809564 4.043202 3.765174 2.571247 5.478570 5.312862 1.779297 1.783780 0.000000 5.695936 2.929150 2.225263 4.399474 3.481954 5.107178 4.739441 2.699028 1.104319 5.063976 5.328759 2.806118 3.686054 3.736482 6.139156 5.276022 3.783400 2.660625 2.759616 0.000000 5.264669 2.625333 2.197938 4.017884 2.850517 4.369732 4.149273 3.491991 1.104728 5.159003 4.749299 3.031018 2.510847 3.360017 5.471360 4.183413 4.374996 3.834614 3.709210 1.798144 0.000000 4.895371 3.435130 2.185401 4.719057 2.598009 4.868614 4.087796 2.843569 1.105124 5.513339 5.849465 4.002559 2.690468 2.474521 5.911277 4.953726 3.748905 3.418403 2.525313 1.777281 1.793301 0.000000 3.108737 3.005350 3.236576 2.231995 3.577743 2.732200 2.831759 2.865199 4.750314 1.102480 3.494498 3.746151 4.459998 4.127435 2.822107 3.801293 2.107890 3.098491 3.825681 5.089785 5.316428 5.308612 0.000000 4.145219 3.518125 4.365839 2.200968 4.695160 2.873770 3.745415 4.398167 5.808944 1.105881 2.633853 4.046873 5.311917 5.479594 2.566821 3.762126 3.828953 4.452318 5.447313 6.139120 6.113376 6.548995 1.779488 0.000000 4.707924 2.792504 3.595328 2.214604 4.489482 3.517465 4.088219 3.384255 4.848473 1.105496 2.896918 2.803997 5.183396 5.218121 3.741027 4.351167 3.119436 3.063631 4.462793 4.897497 5.289358 5.677756 1.791130 1.783495 0.000000 5.696640 2.931609 4.401748 2.225386 5.108139 3.480958 4.739869 5.066749 5.330658 2.696417 1.104277 2.813545 5.275033 6.140765 3.734690 3.684222 5.097546 4.895701 6.141257 5.522700 5.213520 6.339123 3.780840 2.760544 2.652467 0.000000 4.895068 3.435472 4.718564 2.185776 4.866650 2.595942 4.086545 5.512781 5.848671 2.844905 1.105139 4.007192 4.949369 5.909773 2.473461 2.685209 5.311406 5.672254 6.549453 6.336863 5.679336 6.701732 3.753088 2.528758 3.415090 1.777151 0.000000 5.265412 2.625089 4.017174 2.198268 4.368197 2.851641 4.149400 5.158516 4.748317 3.491257 1.104720 3.033450 4.179952 5.469897 3.362334 2.511098 5.318802 5.285946 6.112710 5.210376 4.333187 5.679495 4.375617 3.711051 3.829335 1.798252 1.793290 0.000000 5.669211 2.193621 2.913063 2.924446 4.360611 4.367603 4.728333 2.981214 3.464720 2.993226 3.485264 1.116787 4.838856 5.060039 5.069931 4.846212 3.492842 2.295531 3.889338 3.125808 3.847792 4.452755 3.490770 3.909153 2.312704 3.153174 4.475102 3.862772 0.000000 6.022926 2.124728 2.693109 3.441428 4.095848 4.607373 4.892467 3.431075 2.475982 4.196462 3.847148 1.101127 4.204615 4.813469 5.543881 4.714888 4.263843 3.067128 4.086020 2.119428 2.472407 3.556516 4.671996 5.127632 3.844305 3.772565 4.945019 3.706153 1.789801 0.000000 6.018867 2.124351 3.441793 2.685994 4.608868 4.093493 4.890365 4.192012 3.852447 3.413347 2.473267 1.100915 4.719618 5.545085 4.808396 4.208089 4.669952 3.835726 5.122239 3.773965 3.718358 4.950054 4.243504 4.072595 3.042855 2.113863 3.553408 2.477393 1.789463 1.766880 0.000000 C10H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,11,12,5,6,7,3,4,2,1/E:(1,2,3,4)(6,7)(9,10)/CRV:8.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s3;s3;s4;s4;s2;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0259310 1.0200994 0.6718061 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30199 LenC2= 5956 LenP2D= 20747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.376940754634 -521.499270927135 -0.122330172501 -521.617580226069 -0.118309298934 -520.811342374555 0.806237851515 -521.618216064687 -0.806873690133 -521.712879519043 -0.094663454356 -521.712883039096 -0.000003520053 -521.712974944093 -0.000091904998 -521.712981742433 -0.000006798340 -521.712879144297 0.000102598136 -521.712879556244 -0.000000411947 -521.712879437776 0.000000118468 -521.712879914070 -0.000000476294 -521.712879933574 -0.000000019504 -521.712879933995 -0.000000000421 -521.712879934082 -0.000000000086 -521.712879934078 0.000000000003 -521.712879934 17 5.189653401503e+02 -2.813653930661e+03 9.727651328385e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914397. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.48D+02 5.72D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 3.98D+01 1.72D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 3.97D-02 1.89D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.43D-05 3.97D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 6.68D-10 2.79D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 2.65D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.746 -0.011 121.467 0.017 3.020 99.668 184.929 0.041 212.354 0.060 15.414 169.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1609.300S 2018-01-18T21:43:50.000+01:00 -18.74909 -13.99035 -9.98089 -9.95080 -9.95073 -9.91010 -9.89868 -9.89863 -9.88689 -9.88685 -9.88256 -9.88252 -0.94217 -0.84085 -0.73744 -0.71922 -0.65943 -0.62543 -0.62260 -0.61564 -0.60518 -0.52475 -0.49689 -0.45709 -0.43817 -0.42422 -0.40903 -0.40709 -0.39464 -0.37994 -0.36699 -0.36311 -0.35209 -0.35093 -0.34200 -0.34130 -0.32975 -0.32868 -0.32362 -0.31826 -0.30608 -0.29756 -0.29089 -0.28637 -0.27832 -0.19014 -0.16296 -0.06148 0.06741 0.08178 0.08411 0.09574 0.10423 0.10750 0.10865 0.11814 0.11984 0.12985 0.13772 0.14070 0.14430 0.14808 0.15591 0.16359 0.16582 0.16657 0.16943 0.18460 0.18578 0.19052 0.20001 0.20564 0.21458 0.21807 0.23971 0.24032 0.25232 0.27826 0.28518 0.28748 0.29985 0.30341 0.32042 0.32620 0.33477 0.34352 0.35115 0.35969 0.36503 0.37191 0.39205 0.39519 0.40325 0.40885 0.41822 0.42774 0.43471 0.44368 0.46596 0.48691 0.50229 0.51984 0.52054 0.54609 0.55845 0.56023 0.59902 0.61718 0.69786 0.72978 0.73750 0.78011 0.82106 0.84036 0.89006 0.90332 0.91431 0.93648 0.94951 0.97354 0.99863 1.00012 1.01626 1.03806 1.04999 1.07390 1.08877 1.10513 1.11376 1.13158 1.13905 1.16250 1.18348 1.19297 1.19372 1.21096 1.23033 1.25872 1.27216 1.31449 1.32495 1.34677 1.38307 1.48042 1.51386 1.70601 22.43006 22.54142 22.57117 22.60131 22.62435 22.64078 22.65111 22.66454 22.68057 22.69925 31.55934 41.55332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.195350 -0.169349 0.331391 0.330483 -0.522401 -0.522455 0.148201 -0.728742 -0.773797 -0.728418 -0.773466 -0.692800 0.228907 0.230067 0.230103 0.228914 0.231812 0.217370 0.220716 0.219659 0.234763 0.222673 0.231714 0.220559 0.217891 0.219064 0.222988 0.234998 0.190732 0.247044 0.246729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.195350 -0.169349 0.331391 0.330483 -0.063428 -0.063438 0.148201 -0.058844 -0.096701 -0.058255 -0.096416 -0.008294 0.00000 -4.08444324e-03 -1.37675764e+00 -2.74644509e-01 1.22745788e+02 -1.09131785e-02 1.21467256e+02 1.67951754e-02 3.02016965e+00 9.96681450e+01 -12.8368 -0.0006 -0.0001 0.0004 13.6983 17.5402 77.3564 87.4935 116.0444 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 77.3560 87.3608 116.0077 156.1058 181.9385 229.8303 249.0759 258.3111 276.3267 280.8685 305.5950 327.9448 338.7964 356.4209 361.2888 406.6556 425.6899 439.4349 483.5233 491.4859 522.2586 537.9695 581.2220 693.4788 751.0436 837.7372 853.4030 872.5858 907.4714 918.4250 920.9996 929.7315 947.6749 977.0706 1000.5676 1013.6040 1066.2084 1100.9779 1108.8845 1127.8890 1143.3380 1175.5166 1189.6708 1203.5926 1227.4968 1242.6087 1253.2248 1277.3127 1293.2813 1299.0905 1374.9565 1378.5680 1390.4304 1395.4356 1428.4471 1437.5574 1443.0809 1456.7120 1463.6716 1465.5644 1469.6503 1471.9627 1486.2494 1490.7174 1493.9773 1499.4618 1502.2263 1632.0752 2884.0452 2980.1939 2980.8809 2983.6804 2986.2108 2990.9464 2997.3890 3059.6991 3067.8681 3070.7984 3075.6356 3078.4669 3079.6084 3082.2832 3087.6709 3089.4746 3091.7346 3100.9552 3110.4470 5.0854 2.6645 2.9251 1.0817 1.0502 1.9790 1.2666 1.4978 1.7089 1.2699 2.2554 2.2473 2.5336 3.3440 2.9253 2.2805 2.0553 2.2622 3.1305 2.5122 3.1353 2.7147 4.4565 3.1053 3.0389 2.7878 1.8851 3.4568 1.7774 1.6907 1.8224 1.5049 1.8774 1.6085 1.2748 1.4306 1.3865 3.4172 1.3464 1.9894 2.0233 2.5160 2.7516 2.1181 1.9490 1.8322 2.4846 1.9092 2.6623 1.6139 1.1948 1.1963 1.1988 1.1960 1.1085 1.1280 1.0987 1.0492 1.0556 1.0526 1.0522 1.0557 1.0493 1.0580 1.0542 1.0478 1.0534 8.8887 1.0588 1.0352 1.0353 1.0371 1.0370 1.0601 1.0609 1.0717 1.0995 1.0981 1.0997 1.0982 1.0995 1.1002 1.1005 1.1003 1.1000 1.0976 1.0981 0.0179 0.0120 0.0232 0.0155 0.0205 0.0616 0.0463 0.0589 0.0769 0.0590 0.1241 0.1424 0.1713 0.2503 0.2250 0.2222 0.2194 0.2574 0.4312 0.3575 0.5038 0.4629 0.8870 0.8799 1.0099 1.1527 0.8089 1.5507 0.8624 0.8402 0.9108 0.7664 0.9934 0.9048 0.7519 0.8660 0.9286 2.4405 0.9755 1.4911 1.5583 2.0484 2.2945 1.8078 1.7303 1.6668 2.2991 1.8352 2.6236 1.6048 1.3308 1.3396 1.3655 1.3722 1.3327 1.3734 1.3481 1.3118 1.3324 1.3321 1.3390 1.3476 1.3656 1.3853 1.3863 1.3880 1.4006 13.9498 5.1886 5.4169 5.4202 5.4397 5.4484 5.5876 5.6159 5.9111 6.0972 6.1009 6.1290 6.1317 6.1435 6.1583 6.1816 6.1877 6.1948 6.2186 6.2595 3.6227 1.0035 0.3465 0.1064 0.0607 3.0539 1.0423 0.5046 0.1215 0.7193 1.3980 0.1588 0.9278 2.6245 0.2811 3.3023 0.1665 0.3128 3.1262 4.2400 8.9833 8.6575 4.0660 2.0624 1.4633 3.2746 7.8145 3.6956 0.0045 3.1003 0.2296 0.2133 11.0560 1.4058 3.5610 5.4436 1.1270 11.9810 13.6121 34.5251 5.5505 2.4687 14.4729 8.4339 31.2127 20.4177 85.0064 4.1222 116.6956 24.1185 2.0975 39.9093 31.7371 18.5375 17.9124 7.3766 5.5276 4.3152 21.3091 0.4799 6.8309 1.1188 13.1758 2.9584 6.7348 7.9652 13.0924 171.7306 94.0451 6.2627 31.6617 28.5430 26.4532 11.4885 13.8150 36.5503 15.8253 9.7042 4.6840 55.8573 43.3423 26.6919 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