Gaussian 09 GINC-KIMIK2063 CBGUSER 000281020 EM64L-G09RevD.01 24-Mar-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 222.1772999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,7,8,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s6;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23040.inp" -scrdir="/scratch/" chk=000281020.chk nprocshared=4 mem=3GB #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 000281020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 27 3 4 5 4 19 20 21 22 6 7 23 8 24 9 10 11 12 13 25 14 26 16 28 17 29 15 30 15 31 32 18 33 18 34 35 1.4296 0.9815 1.4945 1.4928 1.4869 1.5129 1.0947 1.0929 1.094 1.0916 1.564 1.515 1.1331 1.515 1.1221 1.4027 1.4042 1.4019 1.4019 1.397 1.0947 1.3972 1.0897 1.398 1.0897 1.3973 1.0902 1.3981 1.089 1.3986 1.0891 1.0882 1.3983 1.089 1.3987 1.0888 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 4 2 2 4 4 19 2 2 3 3 21 2 2 2 6 6 7 1 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 5 5 19 20 19 20 20 21 22 21 22 22 6 7 23 7 23 23 5 8 24 8 24 24 9 10 10 11 12 12 13 25 25 14 26 26 16 28 28 17 29 29 15 30 30 15 31 31 14 32 32 18 33 33 18 34 34 17 35 35 111.4806 120.059 120.918 120.4448 115.0097 120.5896 120.63 111.4872 114.5151 121.5995 120.3679 120.4354 111.3776 107.8534 117.3303 102.4841 113.0306 106.673 108.4816 112.2114 111.3605 101.1104 110.97 109.2563 111.553 121.845 118.97 119.1848 119.2216 121.1428 119.6351 120.4171 119.4791 120.1038 120.3095 120.0818 119.6087 120.1062 120.1882 119.7055 120.1206 120.1851 119.6919 120.1551 119.8351 120.0097 120.2069 119.8261 119.967 119.7263 120.1554 120.1182 120.1427 119.8334 120.0238 120.1488 119.8607 119.9905 119.846 120.084 120.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 5 5 5 5 3 3 3 4 4 4 19 19 20 20 2 2 2 7 7 7 23 23 23 2 2 6 6 23 23 1 1 5 5 24 24 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 8 24 19 20 21 22 6 7 23 6 7 23 21 22 21 22 1 8 24 1 8 24 1 8 24 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 14 26 14 26 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 18 33 18 33 18 34 18 34 14 32 14 32 13 32 13 32 17 35 17 35 16 35 16 35 -78.5924 46.4912 165.0981 1.1026 -136.8875 138.3226 -0.348 66.6918 -62.2936 179.0278 138.6778 9.6924 -108.9862 -148.0666 -1.5281 -0.4449 146.0936 -86.8852 147.8167 24.407 44.4945 -80.8035 155.7867 163.631 38.333 -85.0768 62.4959 -117.3841 -63.9949 116.1251 177.919 -1.961 122.5062 -57.241 -111.7195 68.5332 10.3616 -169.3856 179.9699 -0.1491 -0.1503 179.7306 -179.921 0.1025 0.1958 -179.7807 -179.6409 0.2539 0.1103 -179.995 179.4669 -1.1008 -0.2793 179.153 0.0073 179.9128 -179.8729 0.0326 -0.0986 -179.9712 179.878 0.0055 0.1186 179.9731 -179.7767 0.0778 0.2201 -179.8574 -179.215 0.7075 0.0917 179.9548 -179.8136 0.0494 -0.0461 -179.9093 179.8262 -0.0369 -0.1788 179.807 179.967 -0.0472 0.0095 -179.9763 -179.9129 0.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9387 LenP2D= 31143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.26D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00293 0.00378 0.00743 0.00850 0.01574 0.01597 0.02043 0.02055 0.02087 0.02093 0.02107 0.02109 0.02112 0.02113 0.02114 0.02115 0.02116 0.02119 0.02122 0.02128 0.02174 0.02338 0.02668 0.03460 0.03850 0.04559 0.04666 0.05157 0.05621 0.06245 0.06455 0.07218 0.08152 0.10244 0.11944 0.14867 0.15460 0.15912 0.15972 0.15999 0.16000 0.16001 0.16002 0.16004 0.16010 0.16024 0.16265 0.16878 0.18661 0.19190 0.20352 0.21829 0.21979 0.21998 0.22005 0.22324 0.23172 0.23663 0.24048 0.24660 0.26775 0.28627 0.29716 0.30505 0.30619 0.31131 0.31575 0.32300 0.33968 0.34251 0.34459 0.34584 0.34642 0.34823 0.34849 0.34924 0.34933 0.34944 0.34949 0.34999 0.35020 0.35222 0.37463 0.37838 0.40603 0.41567 0.41701 0.42152 0.43026 0.45315 0.45537 0.45746 0.45793 0.46064 0.46095 0.46769 0.48638 0.51070 RFO step: Lambda=-1.08417743D-07. 1 2 0.00116216 0.00000071 0.00000043 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.79191 1.87079 2.84061 2.85024 2.85443 2.87478 2.06987 2.06874 2.06942 2.07456 2.93813 2.89251 2.09446 2.88576 2.09923 2.68892 2.68453 2.67895 2.67934 2.67014 2.06614 2.66960 2.07447 2.67043 2.07467 2.66918 2.06839 2.67245 2.07181 2.67174 2.07113 2.07111 2.67263 2.07096 2.67341 2.07127 2.07100 1.88792 2.10823 2.08014 2.07344 1.99794 2.04236 2.10371 2.00781 2.00594 2.07085 2.10399 2.03478 2.01169 1.85804 2.04542 1.80949 2.03605 1.82126 1.86728 1.89074 1.95521 1.90334 1.98006 1.82451 1.90443 2.15453 2.06564 2.06195 2.08612 2.11927 2.07779 2.10466 2.07351 2.10448 2.11816 2.07985 2.08514 2.10625 2.08616 2.09076 2.10033 2.08014 2.10271 2.10510 2.08578 2.09231 2.09297 2.09294 2.09727 2.08351 2.10059 2.09907 2.09384 2.09383 2.09548 2.10006 2.09043 2.09268 2.08804 2.09722 2.09792 3.04510 -1.04087 1.06913 0.03806 -2.42881 2.38833 -0.09369 1.66272 -0.65276 -2.70502 2.90776 0.59227 -1.45999 -2.58411 0.00167 0.00714 2.59293 -1.27349 2.82710 0.75423 1.04713 -1.13547 3.07485 3.10254 0.91994 -1.15292 1.34305 -1.74798 -0.88930 2.30286 -2.91941 0.27275 2.50454 -0.64256 -1.63112 1.50497 0.39517 -2.75194 -3.09265 0.08402 -0.00153 -3.10804 3.09624 -0.05417 0.00250 3.13527 3.12536 -0.02115 -0.01086 3.12582 -3.12982 0.00719 0.00629 -3.13989 0.00202 -3.13653 3.10791 -0.03064 -0.00394 3.13459 -3.13669 0.00184 0.00807 3.14069 -3.12859 0.00403 0.00103 3.13870 -3.13592 0.00175 -0.00340 -3.14120 3.13514 -0.00265 0.00432 -3.14106 -3.13420 0.00360 -0.00061 3.13637 -3.13322 0.00376 -0.00391 -3.14089 -3.14157 0.00463 -0.00001 -0.00002 -0.00001 -0.00006 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00004 0.00002 0.00004 -0.00002 0.00000 0.00008 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 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-0.00113 -0.00036 -0.00060 -0.00069 -0.00050 -0.00087 -0.00096 -0.00076 -0.00093 -0.00102 -0.00082 0.00151 0.00171 0.00161 0.00181 0.00163 0.00183 -0.00036 -0.00037 0.00007 0.00006 -0.00016 -0.00017 0.00014 -0.00018 -0.00007 -0.00039 -0.00030 -0.00017 -0.00012 0.00001 0.00010 0.00010 0.00011 0.00012 0.00001 0.00014 -0.00001 0.00013 0.00014 0.00012 0.00047 0.00045 0.00024 0.00015 0.00010 0.00002 -0.00015 -0.00004 -0.00015 -0.00005 -0.00006 -0.00008 -0.00020 -0.00021 -0.00003 -0.00003 0.00000 -0.00001 -0.00016 -0.00015 -0.00008 -0.00007 0.00008 0.00009 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00003 2.79181 1.87074 2.84042 2.85008 2.85429 2.87483 2.06994 2.06877 2.06942 2.07452 2.93798 2.89269 2.09444 2.88581 2.09923 2.68881 2.68463 2.67893 2.67935 2.67021 2.06615 2.66953 2.07448 2.67043 2.07467 2.66917 2.06836 2.67239 2.07181 2.67180 2.07112 2.07110 2.67260 2.07097 2.67344 2.07126 2.07100 1.88803 2.10817 2.08041 2.07328 1.99843 2.04241 2.10398 2.00743 2.00542 2.07088 2.10397 2.03505 2.01183 1.85806 2.04510 1.80979 2.03625 1.82122 1.86717 1.89122 1.95507 1.90328 1.97993 1.82442 1.90438 2.15474 2.06544 2.06193 2.08634 2.11906 2.07778 2.10463 2.07372 2.10431 2.11822 2.07975 2.08518 2.10627 2.08614 2.09076 2.10033 2.08018 2.10266 2.10516 2.08570 2.09232 2.09294 2.09295 2.09730 2.08349 2.10061 2.09908 2.09385 2.09379 2.09551 2.10007 2.09044 2.09268 2.08803 2.09723 2.09791 3.04349 -1.04240 1.06741 0.03834 -2.42831 2.38828 -0.09326 1.66193 -0.65358 -2.70573 2.90717 0.59167 -1.46049 -2.58502 0.00154 0.00601 2.59257 -1.27409 2.82641 0.75374 1.04626 -1.13642 3.07409 3.10162 0.91893 -1.15374 1.34456 -1.74626 -0.88768 2.30468 -2.91779 0.27457 2.50418 -0.64294 -1.63105 1.50502 0.39501 -2.75211 -3.09251 0.08384 -0.00159 -3.10842 3.09594 -0.05434 0.00238 3.13528 3.12546 -0.02105 -0.01074 3.12594 -3.12981 0.00733 0.00628 -3.13976 0.00217 -3.13641 3.10838 -0.03019 -0.00371 3.13474 -3.13658 0.00186 0.00792 3.14065 -3.12874 0.00398 0.00097 3.13863 -3.13611 0.00154 -0.00343 -3.14123 3.13514 -0.00266 0.00416 -3.14122 -3.13428 0.00353 -0.00054 3.13646 -3.13325 0.00374 -0.00388 -3.14088 -3.14153 0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.007318 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.224548e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 27 3 4 5 4 19 20 21 22 6 7 23 8 24 9 10 11 12 13 25 14 26 16 28 17 29 15 30 15 31 32 18 33 18 34 35 1.4774 0.99 1.5032 1.5083 1.5105 1.5213 1.0953 1.0947 1.0951 1.0978 1.5548 1.5307 1.1083 1.5271 1.1109 1.4229 1.4206 1.4176 1.4178 1.413 1.0934 1.4127 1.0978 1.4131 1.0979 1.4125 1.0945 1.4142 1.0964 1.4138 1.096 1.096 1.4143 1.0959 1.4147 1.0961 1.0959 -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 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 6 3 4 2 2 4 4 19 2 2 3 3 21 2 2 2 6 6 7 1 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 5 5 19 20 19 20 20 21 22 21 22 22 6 7 23 7 23 23 5 8 24 8 24 24 9 10 10 11 12 12 13 25 25 14 26 26 16 28 28 17 29 29 15 30 30 15 31 31 14 32 32 18 33 33 18 34 34 17 35 35 108.1698 120.7925 119.183 118.7996 114.4738 117.0186 120.5335 115.039 114.9322 118.6511 120.5499 116.5845 115.2612 106.4581 117.194 103.676 116.6572 104.3503 106.9874 108.3315 112.0254 109.0534 113.449 104.5368 109.116 123.4455 118.3524 118.1412 119.5256 121.425 119.0486 120.5881 118.8034 120.5776 121.3619 119.1664 119.4698 120.6795 119.528 119.7919 120.3401 119.1831 120.4763 120.6133 119.5062 119.8803 119.9184 119.9164 120.165 119.3766 120.355 120.2681 119.9685 119.9676 120.062 120.3247 119.773 119.9019 119.636 120.1616 120.2018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 27 27 27 5 5 5 5 3 3 3 4 4 4 19 19 20 20 2 2 2 7 7 7 23 23 23 2 2 6 6 23 23 1 1 5 5 24 24 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 5 8 24 19 20 21 22 6 7 23 6 7 23 21 22 21 22 1 8 24 1 8 24 1 8 24 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 14 26 14 26 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 18 33 18 33 18 34 18 34 14 32 14 32 13 32 13 32 17 35 17 35 16 35 16 174.4714 -59.6376 61.2567 2.1809 -139.1606 136.8413 -5.3682 95.2669 -37.4006 -154.9864 166.6023 33.9348 -83.651 -148.0587 0.0959 0.4092 148.5638 -72.9656 161.9807 43.2142 59.9962 -65.0576 176.176 177.7627 52.7089 -66.0575 76.9509 -100.1517 -50.953 131.9444 -167.2702 15.6272 143.4995 -36.8162 -93.4561 86.2282 22.6414 -157.6743 -177.1958 4.8143 -0.0874 -178.0774 177.4017 -3.1039 0.1433 179.6377 179.0699 -1.2119 -0.622 179.0963 -179.3254 0.412 0.3604 -179.9022 0.1159 -179.7099 178.0701 -1.7557 -0.226 179.5986 -179.7189 0.1056 0.4625 179.9483 -179.2551 0.2308 0.0593 179.8344 -179.6748 0.1004 -0.1948 -179.9773 179.6304 -0.1521 0.2477 -179.9696 -179.5764 0.2063 -0.0351 179.7009 -179.5205 0.2155 -0.2241 -179.9599 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,7,8,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s6;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.179002 0.000000 3.196292 1.494453 0.000000 4.142536 1.492795 1.512934 0.000000 2.486004 1.486874 2.582674 2.592323 0.000000 1.429572 2.466337 3.120302 3.767142 1.564007 0.000000 2.887456 2.564042 3.233619 2.958488 1.514967 2.568109 0.000000 2.432392 3.735929 4.604697 5.062593 2.537167 1.514978 3.255540 0.000000 2.843211 3.215772 3.237999 3.232444 2.550546 3.194851 1.402733 4.073535 0.000000 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0.81398 0.75354 0.54329 0.82740 0.91922 0.88180 0.21831 0.09023 0.21729 1.17436 0.81401 0.75293 0.55171 0.91953 0.94029 0.76901 0.08832 0.22245 0.23845 1.17433 0.81397 0.75154 0.52617 0.93643 0.92659 0.77642 0.10794 0.08285 0.25633 1.17437 0.81407 0.75319 0.53216 0.82527 0.91861 0.88149 0.22004 0.00736 0.15477 1.17438 0.81411 0.75439 0.52199 0.81889 0.92676 0.87832 0.14284 0.08956 0.11700 1.17439 0.81413 0.75509 0.52845 0.82122 0.93322 0.86747 0.15978 0.13693 0.05286 1.17439 0.81412 0.75642 0.50870 0.93221 0.92782 0.76073 0.09010 0.01911 0.23922 1.17438 0.81408 0.75471 0.52289 0.91875 0.94279 0.76173 -0.01538 0.15821 0.23418 1.17439 0.81414 0.75554 0.52260 0.93674 0.91925 0.76555 0.13149 -0.00622 0.23365 0.51489 0.24934 0.51706 0.25018 0.51644 0.25283 0.51323 0.24594 0.50641 0.24793 0.50815 0.24261 0.51560 0.21355 0.51847 0.23348 0.48936 0.14987 0.51864 0.23645 0.51847 0.23614 0.51942 0.24561 0.51931 0.24829 0.51924 0.24687 0.51935 0.24966 0.51964 0.24729 0.51927 0.24714 -0.2395 -2.2926 -0.3662 2.3340 -97.6299 -100.5332 -109.5201 -2.3297 3.9934 -0.8769 4.9312 2.0279 -6.9590 -2.3297 3.9934 -0.8769 -34.3379 -42.2394 18.9430 0.0749 -4.1940 8.8033 15.1117 -24.9199 7.8857 -0.3494 -3446.6055 -1779.2590 -587.0137 140.9171 186.9773 84.9989 1.9852 146.3024 -54.2599 -838.0371 -742.7749 -429.0717 -58.5108 57.3807 54.8167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,7,8,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s6;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.977383 0.000000 3.280494 1.503188 0.000000 4.250324 1.508281 1.521268 0.000000 2.458669 1.510500 2.620291 2.603513 0.000000 1.477417 2.455548 3.412545 3.872265 1.554790 0.000000 3.040212 2.595714 3.099269 3.047689 1.530650 2.625967 0.000000 2.491367 3.825079 4.862253 5.149659 2.576618 1.527079 3.214894 0.000000 2.948923 3.394931 3.328840 3.763152 2.601602 3.215067 1.422913 3.809164 0.000000 4.416318 3.513482 4.110268 3.568834 2.534998 3.773922 1.420593 4.040538 2.439163 0.000000 3.720299 4.552850 5.809330 5.880339 3.443693 2.544681 4.287227 1.417640 5.108325 4.846899 0.000000 2.939556 4.776398 5.573189 5.957235 3.405099 2.569050 3.432365 1.417847 3.629571 4.165309 2.443748 0.000000 4.273755 4.660239 4.440968 4.726947 3.889404 4.573101 2.463203 4.946680 1.412976 2.812176 6.213508 4.477057 0.000000 5.396452 4.751996 5.058370 4.578775 3.850478 4.986079 2.470361 5.130556 2.827342 1.412691 6.002987 4.925228 2.441412 0.000000 5.343253 5.227551 5.199755 5.080880 4.385877 5.316411 2.857225 5.520045 2.455936 2.446828 6.610215 5.066053 1.414198 1.413825 0.000000 4.884353 5.900170 7.143957 7.164887 4.680994 3.851139 5.268066 2.459868 6.020008 5.617010 1.413129 2.827239 6.943834 6.599466 7.210812 0.000000 4.314986 6.073399 6.951988 7.228079 4.651607 3.864093 4.598674 2.455316 4.827328 5.041664 2.819750 1.412468 5.444445 5.638279 5.828401 2.445485 0.000000 5.126564 6.553515 7.641344 7.761122 5.181047 4.369818 5.400979 2.842956 5.905470 5.704850 2.448234 2.452403 6.614919 6.438541 6.866875 1.414297 1.414709 0.000000 3.109649 2.246263 1.095329 2.242304 2.824713 3.554941 2.800127 4.887785 2.580147 3.890996 6.024281 5.325922 3.570362 4.613492 4.484155 7.276896 6.708585 7.574006 0.000000 3.668987 2.195782 1.094729 2.281415 3.476406 3.963089 4.138270 5.481029 4.272439 5.193571 6.361999 6.271546 5.389558 6.149958 6.236845 7.741992 7.666148 8.316070 1.847477 0.000000 5.112683 2.206053 2.281890 1.095091 3.458413 4.641784 4.073133 5.922758 4.857076 4.448078 6.479494 6.859396 5.794735 5.460605 6.063945 7.780831 8.100184 8.510709 3.168034 2.634067 0.000000 4.658722 2.251207 2.239244 1.097811 2.795861 4.260169 2.698647 5.349174 3.420006 2.869942 6.135451 5.969179 4.124906 3.687734 4.245532 7.308915 7.170400 7.769572 2.510151 3.167169 1.852156 0.000000 3.375268 2.074045 3.436513 2.978276 1.108339 2.121318 2.136024 2.689357 3.457033 2.555477 3.121513 3.667270 4.594255 3.965093 4.804656 4.283695 4.696251 4.954553 3.800302 4.253321 3.610539 3.094576 0.000000 2.118569 2.469603 3.562172 3.972106 2.125663 1.110867 3.509289 2.162652 4.203720 4.568347 2.634178 3.439824 5.591530 5.874092 6.307623 4.035253 4.598980 4.840763 3.990787 3.876219 4.518995 4.584914 2.411871 0.000000 2.239591 3.405265 3.145276 3.995351 2.813009 2.985093 2.172383 3.746330 1.093356 3.427674 5.127306 3.597776 2.182593 3.920322 3.448185 6.112387 4.897712 6.020152 2.327072 3.890879 5.065156 3.923509 3.837618 3.919054 0.000000 4.930900 3.609997 4.488883 3.652447 2.711159 3.994690 2.177882 4.176362 3.434834 1.097760 4.677883 4.535969 3.909911 2.174085 3.438295 5.414185 5.293808 5.693771 4.519283 5.526361 4.332275 3.025043 2.270413 4.598251 4.334874 0.000000 0.989980 3.796904 4.113096 5.138861 3.317047 2.018665 3.971305 2.665824 3.831858 5.312209 3.743844 3.055700 5.084545 6.280034 6.189476 4.810910 4.291632 5.037674 3.987362 4.325386 5.931478 5.616405 4.110516 2.377937 3.047493 5.785345 0.000000 4.033745 4.333757 5.693369 5.663394 3.520774 2.736995 4.654739 2.179253 5.615614 5.209379 1.097870 3.438628 6.817012 6.488763 7.203158 2.178053 3.917571 3.441808 6.102757 6.138377 6.096282 6.056136 3.050580 2.388225 5.613753 4.888245 4.070646 0.000000 2.648417 4.731882 5.248169 5.792903 3.441146 2.769638 3.137690 2.172955 2.915520 4.011797 3.433173 1.094545 3.660368 4.586394 4.441564 3.921765 2.182043 3.446361 4.803411 5.963630 6.783638 5.740247 3.973518 3.789302 2.784188 4.628970 2.874926 4.339156 0.000000 4.691281 5.443023 5.008640 5.510467 4.772009 5.267196 3.451773 5.645120 2.173575 3.908509 6.979544 5.031931 1.096353 3.436170 2.178714 7.676052 5.958899 7.234564 4.010110 5.840333 6.575267 4.972551 5.571705 6.287956 2.509346 5.006242 5.398247 7.630208 4.071884 0.000000 6.426394 5.579249 5.958095 5.280523 4.712099 5.893202 3.458488 5.926569 3.923299 2.177448 6.639524 5.726247 3.437804 1.095992 2.181139 7.110988 6.268986 6.942423 5.590957 7.049488 6.042119 4.316165 4.628345 6.727120 5.016197 2.499368 7.299589 7.098216 5.491029 4.346376 0.000000 6.346529 6.289739 6.169144 6.041161 5.481684 6.386533 3.953206 6.520680 3.449131 3.441907 7.598151 5.942336 2.183500 2.182234 1.095982 8.100614 6.573258 7.640225 5.398557 7.182152 6.989794 5.146564 5.875879 7.392684 4.354846 4.344904 7.160535 8.234477 5.276135 2.514257 2.516981 0.000000 5.832930 6.613608 7.940400 7.858967 5.495619 4.722244 6.184750 3.450516 7.034662 6.432925 2.178321 3.923127 7.966052 7.441452 8.157339 1.095906 3.440182 2.180386 8.170735 8.495939 8.369603 8.038427 4.954591 4.719604 7.149549 6.085250 5.723253 2.506029 5.017648 8.732963 7.862219 9.039937 0.000000 4.974612 6.887325 7.632681 7.960892 5.450943 4.742886 5.147403 3.446072 5.146314 5.517482 3.915814 2.175765 5.515579 5.866300 5.870120 3.439197 1.096068 2.179170 7.256002 8.374805 8.891608 7.812263 5.578517 5.563508 5.230398 5.889965 4.939710 5.013631 2.511884 5.885218 6.458895 6.467502 4.346908 0.000000 6.191297 7.627943 8.723715 8.806537 6.241127 5.465728 6.383525 3.938879 6.858449 6.566520 3.442346 3.445447 7.450119 7.183889 7.609237 2.181471 2.182273 1.095925 8.636246 9.410240 9.547630 8.770962 5.962024 5.914537 7.008106 6.520559 6.060668 4.347926 4.352765 8.033601 7.586800 8.294505 2.513916 2.512425 0.000000 0.5876323 0.3268188 0.2575886 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9373 LenP2D= 30983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.16D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.528631534553 -748.621313556493 -0.092682021940 -748.772370522539 -0.151056966046 -748.780399328504 -0.008028805966 -748.786422188347 -0.006022859843 -748.786862939018 -0.000440750671 -748.786892366758 -0.000029427740 -748.786894079911 -0.000001713153 -748.787139472930 -0.000245393019 -748.787139979063 -0.000000506133 -748.787139913986 0.000000065078 -748.787140229885 -0.000000315900 -748.787140233642 -0.000000003757 -748.787140234043 -0.000000000401 -748.787140234059 -0.000000000016 -748.787140234026 0.000000000033 -748.787140234 16 7.457001304653e+02 -4.301418695770e+03 1.527166363489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.42389457e-02 -9.01979430e-01 -1.44074481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012164167 0.002079220 0.027122176 -0.000773694 0.004438357 0.000326916 0.005292163 0.006008801 0.008836286 0.008930271 0.004252211 -0.009438330 -0.011926255 0.005613090 -0.018371107 -0.005122294 0.011444407 -0.009442515 -0.009509149 0.011543119 -0.005543206 0.006895600 0.012726111 -0.000548397 0.006720669 0.006417763 0.011940146 -0.001730968 -0.000885321 -0.005208014 -0.000872698 0.005269247 -0.000968724 0.004607274 -0.005735098 0.002624369 0.006432005 -0.002671810 0.007097782 -0.003241547 -0.007227175 -0.008161335 0.003948817 -0.010360852 0.001803983 -0.007699368 0.006917604 -0.002485898 -0.000911012 -0.009694827 0.001266523 -0.009913131 -0.003987589 -0.001365911 0.000287166 -0.001993507 -0.002784657 0.000922170 0.002875999 -0.002645001 0.000280241 0.003720779 0.000114415 -0.002620455 -0.004991445 0.005140376 0.006265084 -0.003362087 0.013065183 -0.002233584 -0.010544913 -0.010216371 0.000190745 -0.004508230 -0.000736592 -0.002858903 0.002343783 -0.002860945 -0.001780661 -0.007172634 0.000601862 0.001880294 0.004092254 0.000050805 0.002224770 -0.003510416 0.000734245 0.002948343 -0.001039303 0.003525836 -0.001172217 -0.003446465 -0.003059048 0.001756305 -0.004909827 0.000462560 -0.003833581 0.002770360 -0.000801052 -0.000832078 -0.004701645 0.000404407 -0.004714489 -0.001769962 -0.000480770 0.027122176 0.006407749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.800853920566 -748.800989537305 -0.000135616739 -748.800989312861 0.000000224445 -748.801010331667 -0.000021018806 -748.801009821072 0.000000510595 -748.801010863418 -0.000001042346 -748.801010943317 -0.000000079900 -748.801010952317 -0.000000008999 -748.801010952717 -0.000000000401 -748.801010952784 -0.000000000066 -748.801010952818 -0.000000000034 -748.801010953 11 7.449366156416e+02 -4.267926563889e+03 1.511229551016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761483 -13.992983 -9.954388 -9.934640 -9.912483 -9.912328 -9.910681 -9.909668 -9.907256 -9.906471 -9.906304 -9.905451 -9.904102 -9.903797 -9.902348 -9.902203 -9.901903 -9.895763 -0.930039 -0.867872 -0.777694 -0.772121 -0.720627 -0.684116 -0.673433 -0.669782 -0.653095 -0.592868 -0.552273 -0.549266 -0.543065 -0.536076 -0.527695 -0.500967 -0.471967 -0.463331 -0.443487 -0.436724 -0.421762 -0.404976 -0.402563 -0.397694 -0.392277 -0.373087 -0.371622 -0.368985 -0.358238 -0.351011 -0.323619 -0.320801 -0.319318 -0.317162 -0.308010 -0.300415 -0.295621 -0.281507 -0.275575 -0.264466 -0.232210 -0.227796 -0.222736 -0.218983 -0.212825 -0.178773 -0.041865 -0.041121 -0.036203 -0.032988 0.044201 0.072454 0.083940 0.088651 0.094986 0.099087 0.106105 0.111936 0.116545 0.125101 0.128754 0.131390 0.135647 0.139274 0.140636 0.149268 0.153977 0.160792 0.169254 0.176411 0.178651 0.186855 0.203943 0.209190 0.218615 0.222559 0.230909 0.234493 0.245480 0.254709 0.259314 0.267395 0.268830 0.277869 0.281043 0.284555 0.297188 0.298220 0.306100 0.318590 0.326035 0.333789 0.336372 0.350836 0.355206 0.356234 0.361301 0.368292 0.371777 0.373971 0.383103 0.386942 0.388309 0.396581 0.397074 0.403249 0.409051 0.417450 0.422973 0.424596 0.432509 0.436385 0.447725 0.462421 0.464814 0.484686 0.492712 0.503395 0.509489 0.514564 0.529543 0.557963 0.567700 0.570729 0.592911 0.597332 0.611944 0.620540 0.624784 0.631567 0.639971 0.658444 0.665077 0.675875 0.704187 0.710551 0.732456 0.746821 0.756816 0.789144 0.810184 0.827762 0.865111 0.883869 0.906931 0.911441 0.917995 0.925037 0.937738 0.952275 0.966610 0.976024 0.985042 1.012319 1.025159 1.044056 1.063553 1.081436 1.095312 1.101326 1.124338 1.140374 1.152515 1.170741 1.182013 1.206848 1.235938 1.262645 1.289899 1.303208 1.311998 1.356025 1.407121 1.433811 1.482069 1.556353 1.594104 1.747705 22.303517 22.356054 22.483830 22.533415 22.552478 22.559258 22.565488 22.607115 22.626294 22.657949 22.670411 22.686216 22.694690 22.711789 22.783669 22.786417 31.533270 41.528388 29.118122 22.047985 15.958593 15.957384 15.954449 15.957228 15.956969 15.955062 15.955854 15.954781 15.956349 15.955905 15.955744 15.956071 15.955508 15.954855 15.954404 15.954033 2.501174 1.745231 1.508527 1.493828 1.559593 1.621547 1.607875 1.604714 1.628662 1.681635 1.469307 1.409606 1.484665 1.444205 1.531608 1.420514 1.288843 1.072685 1.147720 1.186586 1.242784 1.358370 1.400271 1.266839 1.407778 1.254692 1.272814 1.223188 1.326822 1.374978 1.264304 1.018358 1.105323 1.296285 1.453985 1.377095 1.376041 1.570477 1.626485 1.700751 1.707895 1.136816 1.148756 1.232982 1.722041 1.734357 1.389229 1.461622 1.398537 1.418142 1.509285 1.505798 1.637804 1.535255 1.508577 1.262903 1.424038 1.270966 1.336012 1.413455 1.376532 1.172955 1.195197 1.223169 1.186150 1.332411 1.497238 1.372464 1.148853 1.449992 1.311020 1.398588 1.377954 1.622367 1.163560 1.324515 1.310433 1.111180 1.302700 1.255020 1.323606 1.349209 1.381034 1.440281 1.202769 1.476390 1.337142 1.318680 1.510305 1.914957 1.699005 1.501673 1.488815 1.827695 1.651170 1.796242 1.636229 1.739943 1.541361 1.935560 1.902934 1.644979 2.035098 2.438404 2.004427 1.827447 1.651323 1.701620 1.843325 1.916637 1.991611 2.139270 1.913604 2.144165 2.281754 2.047862 1.926436 2.055130 1.912161 1.773917 2.071119 1.944575 1.972554 2.092240 1.822789 2.160471 2.281818 2.953582 2.675995 2.535872 2.090130 2.023853 2.079199 2.107363 2.519187 2.492127 2.478798 2.489809 2.326340 2.383214 2.587922 2.581929 2.703286 2.669207 2.973617 2.896563 2.944407 2.921598 2.746854 2.936708 2.925728 2.757073 2.958404 2.929207 2.939381 3.052267 3.025688 2.911995 2.724249 2.773520 2.911517 2.595485 2.713972 2.660195 2.566186 2.633393 2.707466 2.717782 2.732727 2.933226 2.873914 2.826487 2.981626 3.079836 3.206162 2.999289 3.613558 4.981407 57.411099 57.406548 57.410357 57.413880 57.407933 57.406909 57.406608 57.388213 57.395627 57.397051 57.389188 57.395567 57.393552 57.393117 57.382246 57.384455 80.071339 105.847211 7.449366156416D+02 PT8842S 2018-03-24T04:25:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.420390 -0.083742 -0.414416 -0.434167 -0.314130 -0.357472 0.427410 0.527211 -0.371693 -0.439426 -0.471064 -0.352563 -0.281347 -0.238239 -0.243551 -0.222819 -0.266336 -0.247128 0.235761 0.232763 0.230733 0.240828 0.245659 0.249236 0.270854 0.248042 0.360779 0.244908 0.245384 0.234977 0.232398 0.233893 0.230990 0.233072 0.233585 0.00000 -9.91233 -9.91068 -9.90967 -9.90726 -9.90647 -9.90630 -9.90545 -9.90410 -9.90380 -9.90235 -9.90220 -9.90190 -9.89576 -0.93004 -0.86787 -0.77769 -0.77212 -0.72063 -0.68412 -0.67343 -0.66978 -0.65309 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76148 -13.99298 -9.95439 -9.93464 -9.91248 -9.91233 -9.91068 -9.90967 -9.90726 -9.90647 -9.90630 -9.90545 -9.90410 -9.90380 -9.90235 -9.90220 -9.90190 -9.89576 -0.93004 -0.86787 -0.77769 -0.77212 -0.72063 -0.68412 -0.67343 -0.66978 -0.65309 -0.59287 -0.55227 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13234 0.85948 0.94101 0.93061 1.17494 1.30461 0.96092 0.42192 0.50385 0.23477 1.15983 0.83028 0.87312 0.83179 0.86651 1.09369 0.93858 -0.01494 0.36020 0.15265 1.17430 0.81431 0.75155 0.59723 0.80630 0.97080 0.86774 0.11625 0.22462 0.08674 1.17428 0.81432 0.74803 0.60389 0.81021 0.96458 0.87306 0.11442 0.23188 0.09862 1.17439 0.81387 0.73334 0.64873 0.82848 0.83644 0.92406 0.05753 0.10586 0.18130 1.17445 0.81389 0.73383 0.67620 0.86563 0.94643 0.73239 0.12271 0.19018 0.00506 1.17440 0.81393 0.75351 0.41921 0.78919 0.88209 0.91058 0.15086 -0.09216 -0.22394 1.17440 0.81392 0.75347 0.40901 0.88862 0.88039 0.81638 -0.10232 -0.16822 0.10755 1.17439 0.81397 0.75390 0.56057 0.76793 0.90967 0.93511 0.20581 0.05239 0.22483 1.17441 0.81403 0.75331 0.55133 0.78323 0.90657 0.91847 0.24206 0.09949 0.18227 1.17439 0.81404 0.75041 0.56124 0.90035 0.89907 0.81248 0.07873 0.23034 0.22409 1.17439 0.81399 0.75322 0.55193 0.92057 0.87516 0.81537 0.11460 0.10533 0.24222 1.17441 0.81411 0.75335 0.53830 0.78028 0.90468 0.92077 0.23559 0.03801 0.08816 1.17441 0.81414 0.75410 0.53007 0.77894 0.90395 0.92236 0.20260 0.05828 0.09491 1.17442 0.81416 0.75501 0.54016 0.78006 0.91835 0.90338 0.22144 0.15018 -0.01398 1.17442 0.81415 0.75557 0.51793 0.91059 0.88141 0.81113 0.10404 0.04684 0.20513 1.17442 0.81413 0.75520 0.52590 0.89859 0.89670 0.80829 -0.00921 0.17643 0.18799 1.17443 0.81417 0.75542 0.53565 0.91759 0.87962 0.80377 0.13273 0.06620 0.16168 0.51394 0.23668 0.51565 0.25232 0.51533 0.25346 0.51173 0.24868 0.51572 0.23731 0.51276 0.26735 0.51087 0.17891 0.51659 0.25221 0.48785 0.16671 0.51553 0.24961 0.51382 0.21610 0.51654 0.25837 0.51632 0.25916 0.51611 0.25726 0.51617 0.25836 0.51607 0.25837 0.51596 0.25603 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.464432 -0.091717 -0.409845 -0.433293 -0.304021 -0.260781 0.422328 0.426806 -0.398586 -0.425164 -0.445148 -0.366784 -0.247652 -0.233767 -0.243178 -0.221221 -0.228446 -0.241254 0.249386 0.232028 0.231209 0.239590 0.246969 0.219891 0.310213 0.231201 0.345443 0.234862 0.270081 0.225094 0.224517 0.226630 0.225470 0.225561 0.228009 0.00000 -3.61200348e-01 -2.51504636e-01 4.68436168e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9181 -0.6393 0.1191 1.1250 -101.1409 -101.7732 -99.3237 -3.3516 0.6473 0.0580 -0.3950 -1.0273 1.4222 -3.3516 0.6473 0.0580 -36.0981 -41.8010 26.2842 3.4047 -8.6870 0.2930 7.9396 -6.6949 13.5096 5.9107 -3487.7630 -1775.4251 -712.7387 156.3389 299.3958 10.8653 -12.6042 202.4949 -8.4852 -839.2633 -746.3005 -388.3614 -71.8095 63.7383 12.6440 0 -748.801011 7.488E-9 3.013E-5 -0.2936499,-0.763744,1.057394,-2.491864,0.4812266,0.0431313 C01 [X(C16H17N1O1)] -0.3612003 -0.2515046 0.0468436 @ -0.000069503 0.000009148 0.000028448 0.000069019 -0.000081923 -0.000027068 -0.000048576 0.000071597 -0.000062508 0.000005278 -0.000054003 0.000028685 -0.000060576 0.000078635 -0.000024608 0.000111976 -0.000025163 0.000026161 0.000046106 -0.000013120 0.000050239 -0.000033734 0.000063084 -0.000041697 -0.000050519 0.000039469 -0.000032224 0.000017007 -0.000047406 -0.000020452 -0.000008839 -0.000024136 0.000006823 0.000024019 -0.000015528 0.000007924 0.000000739 -0.000032668 -0.000027977 -0.000013306 0.000033307 -0.000030818 0.000010172 -0.000005818 0.000037957 0.000003765 -0.000000127 0.000009638 -0.000000751 0.000004646 0.000000336 -0.000006737 0.000014317 -0.000010118 0.000001549 -0.000005101 0.000022156 0.000034191 -0.000032745 0.000051456 -0.000030474 0.000020655 0.000015510 -0.000005312 0.000005012 -0.000000501 -0.000017343 -0.000014778 0.000016989 0.000012604 -0.000001571 0.000000647 0.000019712 -0.000018287 0.000010716 -0.000004067 0.000012494 0.000000122 0.000017062 -0.000003793 -0.000012864 0.000007071 0.000006434 -0.000001280 -0.000008592 -0.000000754 -0.000000376 -0.000009697 -0.000006456 0.000003574 -0.000001088 0.000003513 -0.000003787 -0.000009685 -0.000003976 -0.000001624 0.000002508 0.000014141 -0.000004194 -0.000000723 0.000001806 -0.000008714 -0.000003258 0.000009095 -0.000006570 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,7,8,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s6;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000281020 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,7,8,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s6;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24357.inp" -scrdir="/scratch/" chk=000281020-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000066 0.071941 0.020820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034386e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.9593634790 214 500 214 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,7,8,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s6;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.977383 0.000000 3.280494 1.503187 0.000000 4.250324 1.508281 1.521269 0.000000 2.458669 1.510500 2.620291 2.603513 0.000000 1.477417 2.455549 3.412546 3.872266 1.554790 0.000000 3.040212 2.595714 3.099269 3.047688 1.530650 2.625967 0.000000 2.491367 3.825080 4.862253 5.149660 2.576619 1.527079 3.214894 0.000000 2.948924 3.394931 3.328841 3.763152 2.601601 3.215067 1.422913 3.809164 0.000000 4.416319 3.513483 4.110269 3.568834 2.534999 3.773922 1.420593 4.040539 2.439162 0.000000 3.720299 4.552851 5.809330 5.880340 3.443694 2.544682 4.287227 1.417640 5.108325 4.846900 0.000000 2.939556 4.776398 5.573189 5.957235 3.405099 2.569051 3.432365 1.417847 3.629571 4.165309 2.443748 0.000000 4.273756 4.660239 4.440969 4.726947 3.889404 4.573101 2.463204 4.946681 1.412977 2.812176 6.213509 4.477057 0.000000 5.396453 4.751996 5.058370 4.578774 3.850478 4.986079 2.470361 5.130556 2.827342 1.412690 6.002987 4.925228 2.441412 0.000000 5.343254 5.227552 5.199756 5.080880 4.385877 5.316411 2.857226 5.520045 2.455936 2.446828 6.610215 5.066053 1.414198 1.413826 0.000000 4.884353 5.900170 7.143957 7.164888 4.680994 3.851138 5.268065 2.459867 6.020007 5.617010 1.413129 2.827238 6.943834 6.599465 7.210811 0.000000 4.314986 6.073399 6.951988 7.228079 4.651607 3.864092 4.598675 2.455315 4.827328 5.041664 2.819749 1.412468 5.444446 5.638279 5.828402 2.445484 0.000000 5.126563 6.553516 7.641345 7.761123 5.181048 4.369818 5.400980 2.842956 5.905469 5.704851 2.448234 2.452403 6.614920 6.438541 6.866875 1.414297 1.414708 0.000000 3.109649 2.246262 1.095329 2.242303 2.824712 3.554941 2.800126 4.887785 2.580147 3.890996 6.024281 5.325922 3.570363 4.613492 4.484155 7.276895 6.708585 7.574006 0.000000 3.668987 2.195782 1.094729 2.281415 3.476405 3.963089 4.138270 5.481029 4.272439 5.193571 6.362000 6.271546 5.389558 6.149958 6.236845 7.741992 7.666147 8.316070 1.847477 0.000000 5.112684 2.206053 2.281890 1.095091 3.458413 4.641785 4.073132 5.922759 4.857076 4.448078 6.479494 6.859396 5.794736 5.460605 6.063946 7.780831 8.100184 8.510710 3.168034 2.634067 0.000000 4.658722 2.251207 2.239244 1.097810 2.795861 4.260169 2.698647 5.349174 3.420007 2.869943 6.135451 5.969179 4.124906 3.687734 4.245532 7.308915 7.170400 7.769572 2.510150 3.167169 1.852156 0.000000 3.375268 2.074046 3.436514 2.978276 1.108339 2.121318 2.136023 2.689356 3.457033 2.555477 3.121513 3.667270 4.594255 3.965093 4.804657 4.283695 4.696250 4.954553 3.800302 4.253321 3.610539 3.094576 0.000000 2.118569 2.469604 3.562173 3.972107 2.125663 1.110867 3.509289 2.162652 4.203721 4.568347 2.634178 3.439824 5.591530 5.874092 6.307624 4.035253 4.598980 4.840763 3.990787 3.876219 4.518996 4.584914 2.411871 0.000000 2.239591 3.405265 3.145276 3.995351 2.813008 2.985093 2.172383 3.746330 1.093356 3.427674 5.127307 3.597777 2.182594 3.920321 3.448185 6.112386 4.897712 6.020152 2.327072 3.890879 5.065156 3.923509 3.837618 3.919055 0.000000 4.930900 3.609998 4.488884 3.652448 2.711160 3.994690 2.177882 4.176362 3.434834 1.097760 4.677883 4.535969 3.909911 2.174085 3.438296 5.414184 5.293808 5.693771 4.519283 5.526362 4.332276 3.025044 2.270413 4.598252 4.334874 0.000000 0.989980 3.796904 4.113097 5.138862 3.317046 2.018665 3.971305 2.665824 3.831858 5.312209 3.743845 3.055700 5.084546 6.280034 6.189477 4.810909 4.291632 5.037675 3.987362 4.325386 5.931478 5.616405 4.110517 2.377937 3.047494 5.785345 0.000000 4.033745 4.333757 5.693369 5.663395 3.520774 2.736995 4.654739 2.179253 5.615614 5.209379 1.097870 3.438629 6.817013 6.488763 7.203159 2.178053 3.917571 3.441809 6.102756 6.138377 6.096282 6.056137 3.050580 2.388224 5.613753 4.888244 4.070646 0.000000 2.648417 4.731882 5.248169 5.792904 3.441146 2.769638 3.137691 2.172956 2.915520 4.011797 3.433173 1.094545 3.660369 4.586394 4.441564 3.921764 2.182043 3.446361 4.803411 5.963630 6.783639 5.740248 3.973518 3.789302 2.784188 4.628970 2.874926 4.339156 0.000000 4.691282 5.443024 5.008641 5.510467 4.772009 5.267196 3.451774 5.645120 2.173576 3.908509 6.979544 5.031932 1.096353 3.436170 2.178713 7.676052 5.958899 7.234564 4.010111 5.840333 6.575267 4.972551 5.571705 6.287956 2.509346 5.006242 5.398247 7.630208 4.071884 0.000000 6.426394 5.579249 5.958096 5.280523 4.712099 5.893202 3.458488 5.926569 3.923299 2.177447 6.639524 5.726247 3.437805 1.095993 2.181140 7.110987 6.268987 6.942423 5.590957 7.049488 6.042119 4.316165 4.628344 6.727120 5.016197 2.499367 7.299589 7.098216 5.491029 4.346376 0.000000 6.346529 6.289739 6.169145 6.041160 5.481684 6.386532 3.953206 6.520679 3.449131 3.441906 7.598151 5.942335 2.183500 2.182234 1.095982 8.100613 6.573258 7.640225 5.398557 7.182152 6.989794 5.146564 5.875878 7.392684 4.354846 4.344903 7.160535 8.234477 5.276134 2.514257 2.516981 0.000000 5.832930 6.613608 7.940401 7.858968 5.495619 4.722244 6.184751 3.450515 7.034662 6.432926 2.178321 3.923127 7.966053 7.441453 8.157339 1.095907 3.440182 2.180387 8.170735 8.495939 8.369604 8.038427 4.954591 4.719604 7.149549 6.085250 5.723253 2.506029 5.017648 8.732964 7.862219 9.039937 0.000000 4.974612 6.887325 7.632682 7.960893 5.450943 4.742886 5.147403 3.446072 5.146313 5.517482 3.915815 2.175765 5.515579 5.866300 5.870120 3.439197 1.096068 2.179170 7.256001 8.374805 8.891608 7.812263 5.578517 5.563508 5.230398 5.889965 4.939710 5.013632 2.511883 5.885218 6.458895 6.467501 4.346908 0.000000 6.191297 7.627943 8.723715 8.806538 6.241127 5.465728 6.383525 3.938879 6.858449 6.566520 3.442346 3.445447 7.450119 7.183889 7.609237 2.181471 2.182273 1.095924 8.636246 9.410240 9.547630 8.770962 5.962024 5.914537 7.008106 6.520559 6.060668 4.347926 4.352765 8.033601 7.586800 8.294504 2.513917 2.512425 0.000000 C16H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,7,8,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:35ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s5;s6;s9;s10;s1;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5876323 0.3268187 0.2575886 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= 10153 NPrTT= 51789 LenC2= 9373 LenP2D= 30983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.16D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.553740548833 -748.635721866425 -0.081981317591 -748.783026060393 -0.147304193969 -748.792545797832 -0.009519737438 -748.800508384918 -0.007962587086 -748.801087819277 -0.000579434359 -748.801119091440 -0.000031272163 -748.801121532321 -0.000002440881 -748.800984305056 0.000137227265 -748.800984756689 -0.000000451633 -748.800984656418 0.000000100272 -748.800984944091 -0.000000287674 -748.800984956096 -0.000000012004 -748.800984956290 -0.000000000194 -748.800984956408 -0.000000000118 -748.800984956412 -0.000000000005 -748.800984956 16 7.449366618080e+02 -4.267926537395e+03 1.511229527152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605902. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.32D+02 6.31D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 7.77D+01 1.32D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.74D-01 6.09D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 8.12D-05 6.59D-04. 67 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.20D-08 1.36D-05. 4 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 2.06D-12 9.18D-08. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.05D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.259 0.810 184.550 -15.111 9.664 151.155 280.647 -7.369 350.025 -49.063 31.031 319.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2692.200S 2018-03-24T04:37:06.000+01:00 -18.76148 -13.99299 -9.95438 -9.93463 -9.91249 -9.91234 -9.91069 -9.90966 -9.90725 -9.90647 -9.90631 -9.90545 -9.90410 -9.90379 -9.90235 -9.90219 -9.90190 -9.89577 -0.93004 -0.86788 -0.77769 -0.77212 -0.72063 -0.68411 -0.67343 -0.66978 -0.65309 -0.59287 -0.55227 -0.54927 -0.54306 -0.53608 -0.52769 -0.50097 -0.47196 -0.46333 -0.44349 -0.43672 -0.42176 -0.40498 -0.40256 -0.39770 -0.39227 -0.37309 -0.37162 -0.36898 -0.35824 -0.35101 -0.32362 -0.32080 -0.31932 -0.31716 -0.30801 -0.30041 -0.29562 -0.28151 -0.27558 -0.26447 -0.23221 -0.22780 -0.22273 -0.21898 -0.21282 -0.17877 -0.04187 -0.04112 -0.03620 -0.03299 0.04420 0.07245 0.08393 0.08865 0.09498 0.09909 0.10610 0.11193 0.11654 0.12510 0.12876 0.13139 0.13565 0.13927 0.14064 0.14927 0.15397 0.16079 0.16925 0.17642 0.17862 0.18686 0.20395 0.20919 0.21863 0.22256 0.23090 0.23448 0.24548 0.25469 0.25931 0.26738 0.26882 0.27785 0.28105 0.28455 0.29719 0.29820 0.30610 0.31856 0.32605 0.33378 0.33638 0.35084 0.35521 0.35622 0.36128 0.36830 0.37180 0.37396 0.38309 0.38691 0.38830 0.39658 0.39707 0.40327 0.40907 0.41746 0.42298 0.42461 0.43249 0.43640 0.44771 0.46241 0.46482 0.48467 0.49269 0.50338 0.50950 0.51454 0.52952 0.55795 0.56767 0.57072 0.59294 0.59732 0.61193 0.62053 0.62476 0.63155 0.63992 0.65844 0.66515 0.67593 0.70416 0.71056 0.73245 0.74683 0.75681 0.78914 0.81015 0.82778 0.86511 0.88385 0.90694 0.91144 0.91799 0.92505 0.93774 0.95227 0.96661 0.97602 0.98504 1.01232 1.02509 1.04407 1.06357 1.08146 1.09530 1.10134 1.12431 1.14036 1.15251 1.17074 1.18200 1.20685 1.23593 1.26264 1.28990 1.30320 1.31200 1.35602 1.40710 1.43379 1.48207 1.55635 1.59410 1.74772 22.30352 22.35606 22.48382 22.53342 22.55248 22.55926 22.56549 22.60711 22.62629 22.65795 22.67041 22.68622 22.69469 22.71179 22.78367 22.78642 31.53327 41.52838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.464441 -0.091757 -0.410031 -0.433266 -0.303986 -0.260747 0.422604 0.426670 -0.398699 -0.425280 -0.444931 -0.366987 -0.247610 -0.233835 -0.243193 -0.221306 -0.228482 -0.241193 0.249453 0.232060 0.231187 0.239613 0.246948 0.219888 0.310318 0.231202 0.345450 0.234850 0.270198 0.225061 0.224542 0.226643 0.225513 0.225568 0.227975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.118991 -0.091757 0.071482 0.037534 -0.057038 -0.040859 0.422604 0.426670 -0.088381 -0.194078 -0.210081 -0.096789 -0.022549 -0.009293 -0.016550 0.004207 -0.002914 -0.013218 0.00000 3.42223582e-01 2.80063158e-01 1.33179710e-02 1.79258798e+02 8.10089642e-01 1.84549919e+02 -1.51114904e+01 9.66424883e+00 1.51154961e+02 -10.7887 -6.4181 0.0003 0.0005 0.0007 3.9064 28.1053 40.9493 50.1972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6314 40.9435 50.1495 69.1459 96.0026 101.9136 171.7006 180.2440 211.3520 234.5315 260.0289 269.0736 287.8421 340.1252 373.9273 379.5567 404.3333 412.3180 481.2342 519.6657 580.3870 609.6398 615.6643 616.2650 688.7001 705.9116 713.3465 724.6678 764.7012 769.2276 791.5295 800.7394 822.0718 853.2251 861.4779 865.1886 919.7242 930.2272 940.3271 974.2037 976.3191 985.1391 988.7095 989.7619 991.0364 995.9638 1013.2736 1025.1893 1027.1780 1040.5468 1067.6643 1080.0563 1084.2656 1088.4035 1122.9813 1140.5373 1171.5820 1171.6502 1175.0764 1182.9864 1193.6408 1199.9450 1214.9728 1249.7559 1278.7811 1293.1608 1323.8303 1336.2215 1348.2781 1365.9194 1384.4495 1389.1454 1439.6443 1440.4505 1452.1917 1468.4064 1480.0416 1480.7343 1586.1461 1593.2614 1609.1526 1612.5636 2967.9256 2993.8117 3063.4638 3079.7151 3110.5334 3112.0093 3122.6340 3125.3703 3136.8378 3138.9914 3154.5395 3156.0609 3164.8094 3165.8214 3169.9334 3185.2512 3565.0620 4.0745 4.6604 4.1416 3.3781 3.9525 4.1116 3.6221 4.3369 4.7627 4.2301 1.9271 3.8669 1.8909 3.3833 3.8407 4.3168 2.8086 2.9074 4.6555 3.4791 3.6990 5.7828 6.4164 6.3124 4.6782 1.6710 1.7605 3.4529 2.0851 3.2475 2.4901 1.2260 4.3343 1.2829 2.9814 1.3707 1.5334 1.4317 3.2224 1.3633 1.3958 1.8521 2.6363 3.6076 2.5682 1.3464 1.4711 2.3627 2.3986 2.2759 1.2959 1.5701 1.3731 1.6009 1.6293 1.4191 1.0597 1.0560 1.5726 1.1319 1.1498 2.2988 1.4124 2.8883 1.5398 1.5176 1.2826 1.4160 1.3934 1.6180 4.5947 3.7881 2.1360 2.0399 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