Gaussian 09 GINC-KIMIK2063 CBGUSER 000288640 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3877.inp" -scrdir="/scratch/" chk=000288640.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 000288640 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 11 29 12 30 5 7 8 13 6 9 10 14 6 11 15 12 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 1.4358 0.9757 1.4358 0.9784 1.5534 1.5462 1.5447 1.1112 1.5517 1.5444 1.5455 1.1126 1.5518 1.537 1.1175 1.5363 1.1197 1.5414 1.1045 1.1033 1.5417 1.1036 1.1042 1.1041 1.104 1.1041 1.1039 1.1041 1.1066 1.1034 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 12 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 12 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 7 7 21 4 4 4 8 8 23 1 1 1 5 5 25 2 2 2 6 6 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 7 8 13 8 13 13 9 10 14 10 14 14 6 11 15 11 15 15 5 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 110.6992 110.3299 107.9911 110.4925 109.9632 108.8684 109.7165 109.7769 110.6607 107.9244 109.5324 108.9361 109.8394 109.9196 109.1 111.4052 107.6298 111.7604 109.185 107.6439 109.217 112.5374 107.8296 110.8487 109.4051 106.8981 109.5999 109.7557 110.4444 110.3543 110.5998 106.036 109.9017 110.2246 109.8658 110.4534 110.3093 106.0218 109.7985 110.1377 109.9514 110.4669 110.3531 106.0755 109.485 109.9136 110.3319 110.4218 110.5686 106.0766 110.8808 108.8081 102.4366 112.1114 112.8689 109.255 111.2693 108.5747 102.5475 112.8298 111.1474 109.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 29 29 29 30 30 30 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 6 6 6 15 15 15 4 4 4 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 25 26 6 27 28 6 11 15 6 11 15 6 11 15 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 5 12 16 5 12 16 5 12 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 4 12 16 4 12 16 4 12 16 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 4 21 22 4 21 22 4 21 22 4 23 24 4 23 24 4 23 24 -61.869 61.8773 177.4628 -55.5523 69.2012 -174.45 67.257 -168.8852 -51.099 -51.7136 72.1442 -170.0696 -173.0503 -49.1925 68.5937 -56.7945 -178.1398 65.3004 63.2035 -58.1418 -174.7016 -176.6429 62.0119 -54.5479 62.4506 -59.5168 -175.9956 -55.9861 -177.9535 65.5677 -176.1024 61.9302 -54.5486 -51.693 71.8606 -170.4904 67.4167 -169.0297 -51.3807 -172.9335 -49.38 68.269 62.3685 -59.491 -176.0347 -56.1281 -177.9876 65.4688 -176.5727 61.5678 -54.9758 -56.8665 -178.3224 65.0405 63.3337 -58.1222 -174.7593 -176.2711 62.273 -54.3642 -11.5568 -136.1044 106.2551 -135.2043 100.2481 -17.3924 105.8203 -18.7274 -136.3678 164.1764 42.3434 -81.5522 -73.4863 164.6807 40.7851 46.3986 -75.4343 160.67 64.1482 -58.1786 177.76 -173.211 64.4621 -59.5993 -54.0503 -176.3772 59.5614 -6.0873 115.5755 -127.4434 114.8966 -123.4406 -6.4594 -128.0893 -6.4265 110.5546 -6.1241 115.0248 -127.8889 115.7071 -123.144 -6.0577 -127.4124 -6.2635 110.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5721 LenP2D= 20107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.08D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00273 0.00309 0.00377 0.00526 0.00536 0.01235 0.01864 0.01930 0.02202 0.03062 0.03088 0.03602 0.04022 0.04198 0.04339 0.04455 0.04494 0.04594 0.04694 0.04744 0.04791 0.04929 0.04963 0.05218 0.05324 0.05509 0.05710 0.06071 0.06880 0.07369 0.07741 0.07749 0.07756 0.07870 0.07879 0.08191 0.08639 0.08887 0.10722 0.11170 0.11792 0.12440 0.12836 0.14008 0.14095 0.15861 0.16116 0.16224 0.16622 0.18647 0.22594 0.23538 0.24175 0.24549 0.24870 0.26018 0.26345 0.27553 0.28035 0.28119 0.28962 0.29489 0.30192 0.31682 0.32039 0.32390 0.32504 0.32739 0.33159 0.33198 0.33227 0.33236 0.33247 0.33254 0.33265 0.33279 0.33315 0.33366 0.33732 0.40135 0.42348 0.51810 0.52416 RFO step: Lambda=-2.22053488D-07. 1 2 3 0.00110646 0.00000236 0.00000000 0.00000238 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78722 1.87278 2.78055 1.87104 2.94804 2.93270 2.93488 2.09608 2.94619 2.93435 2.93391 2.09832 2.96642 2.91314 2.10837 2.91859 2.09621 2.96126 2.09164 2.09194 2.95964 2.08996 2.09084 2.09156 2.09070 2.09179 2.09092 2.10234 2.08414 2.10390 2.08342 1.89483 1.90045 1.89569 1.93216 1.91215 1.89615 1.91203 1.91541 1.93314 1.89388 1.92108 1.90218 1.91929 1.89355 1.90768 1.95460 1.86075 1.97100 1.89724 1.86809 1.89944 1.98641 1.88388 1.93420 1.89939 1.85792 1.90994 1.90699 1.91742 1.93186 1.93263 1.86449 1.90890 1.92819 1.90294 1.93549 1.93100 1.85669 1.90854 1.92681 1.90968 1.93237 1.93001 1.85595 1.91078 1.90899 1.91281 1.93254 1.93366 1.86449 1.97237 1.92638 1.81085 1.91912 1.93924 1.89210 1.98376 1.92733 1.81698 1.92892 1.90620 1.89574 -1.11474 1.04234 3.06620 -1.06144 1.11777 -3.13361 1.16630 -2.91919 -0.88144 -0.91415 1.28354 -2.96190 -3.02893 -0.83125 1.20650 -0.97724 -3.09500 1.14808 1.12566 -0.99210 -3.03221 -3.06527 1.10016 -0.93995 1.09275 -1.04240 -3.07689 -0.98744 -3.12259 1.12612 -3.07759 1.07045 -0.96404 -0.91731 1.24908 -2.97602 1.16999 -2.94680 -0.88871 -3.04353 -0.87714 1.18095 1.10655 -1.02356 -3.06034 -0.97577 -3.10587 1.14053 -3.04937 1.10371 -0.93307 -0.99266 -3.11305 1.13152 1.11391 -1.00647 -3.04509 -3.07965 1.08315 -0.95547 -0.19183 -2.38884 1.85704 -2.38007 1.70611 -0.33119 1.83278 -0.36422 -2.40152 3.05930 0.89822 -1.19657 -1.06124 3.06087 0.96608 1.02597 -1.13510 3.05329 1.06870 -1.10965 3.08898 -3.06696 1.03787 -1.04668 -1.00428 3.10056 1.01600 -0.12204 2.00473 -2.22598 1.98062 -2.17580 -0.12332 -2.23818 -0.11141 1.94107 -0.10930 1.99682 -2.22090 2.02147 -2.15559 -0.09013 -2.20575 -0.09962 1.96584 -0.00013 0.00004 -0.00010 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00009 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00011 0.00003 0.00007 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00007 -0.00011 -0.00007 -0.00004 -0.00004 -0.00007 -0.00003 -0.00002 -0.00004 -0.00004 -0.00005 -0.00001 0.00005 -0.00005 -0.00006 0.00004 -0.00006 0.00004 0.00005 0.00000 0.00007 0.00006 0.00003 0.00005 0.00004 0.00005 0.00005 0.00012 0.00005 -0.00002 0.00032 0.00014 0.00001 -0.00023 0.00001 0.00011 0.00003 0.00007 0.00010 -0.00024 -0.00023 -0.00002 0.00001 0.00038 -0.00004 0.00018 0.00015 -0.00019 0.00004 -0.00013 0.00014 0.00010 -0.00033 0.00011 0.00026 -0.00029 0.00008 -0.00001 -0.00011 0.00010 0.00002 -0.00010 0.00010 -0.00021 -0.00003 0.00007 0.00009 -0.00003 0.00005 0.00001 -0.00008 0.00007 0.00005 -0.00011 -0.00001 0.00009 -0.00008 0.00012 0.00002 -0.00014 -0.00043 0.00019 0.00040 -0.00015 0.00004 -0.00002 -0.00032 0.00015 0.00041 -0.00002 -0.00013 -0.00007 -0.00097 -0.00133 -0.00105 -0.00286 -0.00301 -0.00280 -0.00014 -0.00029 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-0.00003 -0.00009 -0.00021 -0.00017 -0.00024 -0.00018 -0.00014 -0.00021 -0.00003 0.00017 0.00002 0.00006 0.00026 0.00012 0.00001 0.00021 0.00007 0.00029 0.00044 0.00032 -0.00016 0.00000 -0.00013 0.00021 0.00037 0.00024 -0.00007 -0.00019 -0.00020 0.00023 0.00011 0.00010 0.00000 -0.00012 -0.00014 -0.00145 -0.00130 -0.00144 -0.00154 -0.00139 -0.00152 -0.00126 -0.00111 -0.00124 0.00024 0.00021 0.00031 0.00027 0.00024 0.00034 0.00038 0.00035 0.00044 0.00000 -0.00007 -0.00007 -0.00012 -0.00019 -0.00019 -0.00011 -0.00018 -0.00018 -0.00032 0.00002 -0.00021 0.00001 -0.00020 -0.00007 0.00005 -0.00001 0.00013 0.00001 -0.00007 -0.00003 0.00003 0.00036 0.00005 -0.00001 0.00004 -0.00012 0.00001 0.00007 -0.00003 0.00005 0.00004 0.00003 0.00006 0.00003 0.00005 0.00012 -0.00001 0.00013 -0.00006 -0.00008 -0.00005 0.00008 -0.00025 0.00004 0.00029 -0.00010 -0.00005 0.00011 -0.00015 -0.00029 0.00005 -0.00005 0.00035 -0.00005 0.00046 0.00013 -0.00007 -0.00004 -0.00044 0.00005 -0.00011 -0.00034 0.00035 0.00043 -0.00038 0.00006 0.00004 -0.00023 0.00009 0.00007 -0.00003 0.00002 -0.00028 0.00017 0.00010 -0.00003 0.00002 0.00000 0.00001 -0.00012 0.00006 0.00008 -0.00004 -0.00004 0.00013 -0.00002 -0.00005 0.00005 -0.00007 -0.00036 0.00025 0.00024 -0.00016 0.00008 -0.00002 -0.00054 0.00016 0.00054 -0.00001 -0.00014 0.00005 -0.00127 -0.00155 -0.00133 -0.00539 -0.00569 -0.00528 -0.00020 0.00000 -0.00020 -0.00045 -0.00025 -0.00045 -0.00025 -0.00005 -0.00025 -0.00049 -0.00066 -0.00051 -0.00058 -0.00075 -0.00060 -0.00053 -0.00070 -0.00055 0.00026 0.00031 0.00034 0.00014 0.00018 0.00022 0.00012 0.00016 0.00019 -0.00014 0.00027 -0.00049 -0.00012 0.00030 -0.00046 0.00005 0.00046 -0.00030 -0.00052 -0.00061 -0.00050 -0.00043 -0.00051 -0.00040 -0.00085 -0.00094 -0.00082 -0.00009 -0.00009 -0.00007 -0.00002 -0.00002 0.00000 0.00014 0.00014 0.00016 0.00040 0.00026 0.00026 -0.00011 -0.00025 -0.00025 0.00051 0.00037 0.00037 -0.00160 -0.00155 -0.00148 -0.00137 -0.00132 -0.00124 -0.00175 -0.00170 -0.00162 -0.00151 -0.00130 -0.00126 -0.00126 -0.00105 -0.00101 -0.00078 -0.00057 -0.00053 0.00064 0.00070 0.00074 0.00078 0.00084 0.00088 0.00085 0.00090 0.00094 0.00007 0.00018 0.00010 -0.00020 -0.00009 -0.00018 -0.00013 -0.00002 -0.00010 2.78690 1.87280 2.78034 1.87105 2.94784 2.93264 2.93492 2.09607 2.94632 2.93435 2.93384 2.09829 2.96645 2.91351 2.10842 2.91858 2.09625 2.96113 2.09165 2.09201 2.95961 2.09001 2.09088 2.09159 2.09076 2.09182 2.09097 2.10246 2.08413 2.10403 2.08336 1.89475 1.90040 1.89577 1.93190 1.91220 1.89644 1.91193 1.91536 1.93325 1.89372 1.92079 1.90223 1.91924 1.89390 1.90763 1.95505 1.86089 1.97093 1.89720 1.86765 1.89949 1.98630 1.88354 1.93455 1.89982 1.85754 1.90999 1.90702 1.91720 1.93195 1.93271 1.86445 1.90892 1.92791 1.90311 1.93559 1.93097 1.85672 1.90854 1.92682 1.90956 1.93243 1.93009 1.85591 1.91074 1.90912 1.91279 1.93249 1.93371 1.86442 1.97202 1.92663 1.81109 1.91896 1.93932 1.89208 1.98322 1.92749 1.81751 1.92891 1.90606 1.89578 -1.11601 1.04079 3.06487 -1.06683 1.11207 -3.13888 1.16610 -2.91919 -0.88164 -0.91461 1.28329 -2.96235 -3.02919 -0.83129 1.20626 -0.97773 -3.09566 1.14757 1.12508 -0.99285 -3.03281 -3.06580 1.09946 -0.94050 1.09301 -1.04210 -3.07655 -0.98729 -3.12240 1.12633 -3.07747 1.07061 -0.96384 -0.91745 1.24936 -2.97651 1.16988 -2.94650 -0.88918 -3.04348 -0.87667 1.18065 1.10602 -1.02417 -3.06083 -0.97619 -3.10639 1.14013 -3.05022 1.10277 -0.93389 -0.99276 -3.11314 1.13145 1.11388 -1.00650 -3.04510 -3.07951 1.08330 -0.95530 -0.19144 -2.38858 1.85731 -2.38018 1.70586 -0.33144 1.83329 -0.36386 -2.40116 3.05769 0.89667 -1.19804 -1.06261 3.05955 0.96484 1.02423 -1.13680 3.05167 1.06719 -1.11095 3.08772 -3.06822 1.03683 -1.04769 -1.00505 3.09999 1.01547 -0.12139 2.00543 -2.22523 1.98141 -2.17496 -0.12244 -2.23733 -0.11051 1.94201 -0.10923 1.99700 -2.22081 2.02127 -2.15569 -0.09031 -2.20587 -0.09964 1.96574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000023 0.008721 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.505475e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 11 29 12 30 5 7 8 13 6 9 10 14 6 11 15 12 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 1.4749 0.991 1.4714 0.9901 1.56 1.5519 1.5531 1.1092 1.5591 1.5528 1.5526 1.1104 1.5698 1.5416 1.1157 1.5445 1.1093 1.567 1.1068 1.107 1.5662 1.106 1.1064 1.1068 1.1063 1.1069 1.1065 1.1125 1.1029 1.1133 1.1025 -DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 12 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 12 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 7 7 21 4 4 4 8 8 23 1 1 1 5 5 25 2 2 2 6 6 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 7 8 13 8 13 13 9 10 14 10 14 14 6 11 15 11 15 15 5 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 108.566 108.8877 108.6151 110.7045 109.5583 108.6412 109.551 109.7451 110.7605 108.5112 110.0699 108.9869 109.9673 108.4922 109.3019 111.9901 106.6133 112.93 108.7038 107.0337 108.83 113.813 107.9386 110.8217 108.827 106.4508 109.4313 109.2622 109.8603 110.6873 110.7318 106.8272 109.372 110.4773 109.0305 110.8954 110.6383 106.3807 109.3513 110.3979 109.4167 110.7164 110.5815 106.3383 109.4795 109.377 109.596 110.7263 110.7903 106.8272 113.0085 110.3733 103.7539 109.9575 111.1102 108.4093 113.6609 110.428 104.1052 110.5189 109.2173 108.6178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 29 29 29 30 30 30 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 3 3 3 11 11 11 15 15 15 3 3 3 6 6 6 15 15 15 4 4 4 5 5 5 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 25 26 6 27 28 6 11 15 6 11 15 6 11 15 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 5 12 16 5 12 16 5 12 16 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 4 12 16 4 12 16 4 12 16 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 4 21 22 4 21 22 4 21 22 4 23 24 4 23 24 4 23 -63.8697 59.7218 175.6804 -60.8158 64.0432 -179.5424 66.8243 -167.2574 -50.503 -52.3771 73.5412 -169.7044 -173.5452 -47.6269 69.1276 -55.9917 -177.3304 65.78 64.4955 -56.8432 -173.7328 -175.6268 63.0345 -53.8551 62.6097 -59.7253 -176.2927 -56.5759 -178.911 64.5217 -176.3327 61.3322 -55.2351 -52.5582 71.5671 -170.5133 67.0356 -168.8391 -50.9195 -174.3815 -50.2562 67.6634 63.4005 -58.6457 -175.3444 -55.9073 -177.9535 65.3478 -174.716 63.2379 -53.4609 -56.8755 -178.3645 64.8312 63.8223 -57.6667 -174.471 -176.4509 62.0601 -54.7442 -10.9913 -136.8704 106.4008 -136.3678 97.7531 -18.9757 105.0107 -20.8683 -137.5972 175.2849 51.4645 -68.5583 -60.8047 175.3749 55.3521 58.784 -65.0364 174.9407 61.2323 -63.578 176.9858 -175.7239 59.4658 -59.9704 -57.5408 177.6489 58.2127 -6.9921 114.8625 -127.539 113.4813 -124.6641 -7.0656 -128.2381 -6.3835 111.2151 -6.2627 114.4093 -127.2483 115.8217 -123.5063 -5.1639 -126.3799 -5.7079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.481951 0.000000 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4.609101 3.342726 2.185719 3.962784 3.516105 2.213257 3.480009 1.106349 2.801820 5.422341 4.153575 4.244903 2.483974 4.202235 4.334646 2.350436 2.903966 4.535732 3.664640 1.771429 0.000000 6.068855 5.113760 3.253959 2.185432 4.006282 3.491939 3.241269 2.214788 2.736234 1.106930 4.972804 4.760542 4.147150 2.516123 4.822328 3.694547 3.225907 4.330569 2.975578 2.350163 3.767061 2.551936 0.000000 4.958125 4.446457 3.342505 2.187920 3.514442 2.794858 3.964355 2.215259 3.491225 1.106467 4.059184 4.160517 4.245487 2.471372 4.530513 2.465137 4.319866 4.966147 2.355213 2.912699 4.350937 3.775834 1.777267 0.000000 2.134387 5.722048 2.752899 4.591658 2.187433 3.551457 4.114269 3.527350 4.970320 4.583026 1.112512 4.401125 2.436438 5.568127 2.518716 3.664078 4.812267 4.215625 3.166645 4.263630 5.345377 5.941925 5.559439 4.838499 0.000000 2.040899 4.952580 2.903126 3.842855 2.194871 2.821659 4.351907 2.950128 4.750570 3.612763 1.102881 3.938802 3.137668 4.646672 3.084816 2.427973 5.058299 4.823073 2.306344 3.899102 5.268638 5.641549 4.675573 3.500331 1.796939 0.000000 3.963079 2.132624 3.825322 2.893619 2.810510 2.197788 3.589776 4.739811 2.919465 4.342640 3.960308 1.113337 4.625611 3.154876 2.405288 3.081064 4.651290 3.485053 5.274317 5.618313 2.260081 3.863261 5.049964 4.812453 4.709551 4.614352 0.000000 2.681545 2.042353 4.251942 3.538271 2.790271 2.172962 4.640171 4.980840 4.180368 4.686221 3.239608 1.102498 4.954077 3.794340 2.661272 2.446165 5.729077 4.668997 5.142733 6.027032 3.849762 5.184505 5.625559 4.799743 4.150307 3.787544 1.799655 0.000000 0.991032 4.601337 4.131978 4.919984 2.729168 3.429979 5.074989 5.059713 5.409818 5.527212 2.021975 3.393305 4.257962 5.611896 2.523738 3.519254 6.066226 4.948053 4.864389 6.021648 5.350047 6.506439 6.587173 5.657480 2.392692 2.872417 3.759719 2.615154 0.000000 5.179744 0.990114 4.988808 2.757963 4.176664 2.720815 4.785887 5.204923 3.482533 4.110878 5.188677 2.022020 6.029464 2.106890 4.352243 3.029411 5.649550 5.142809 5.693667 6.082595 3.127708 3.987248 4.615310 4.207753 6.182719 5.374914 2.421804 2.875809 5.355297 0.000000 1.0428621 0.8910295 0.6163000 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5714 LenP2D= 20038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.11D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.277220780845 -541.329994114392 -0.052773333547 -541.565307596408 -0.235313482017 -541.566736830165 -0.001429233757 -541.569828441124 -0.003091610959 -541.569909651525 -0.000081210402 -541.569921954393 -0.000012302867 -541.569956723221 -0.000034768828 -541.569957152297 -0.000000429077 -541.569957157204 -0.000000004907 -541.569957232747 -0.000000075542 -541.569957235172 -0.000000002426 -541.569957235263 -0.000000000090 -541.569957235274 -0.000000000012 -541.569957235 14 5.391932120770e+02 -2.860205152392e+03 9.807088875233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40069050e+00 -2.99479803e-01 -6.31139470e-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 8 8 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 0.026905884 0.001362174 0.009327271 0.016377045 0.016508492 0.011191525 -0.001544429 -0.001983545 -0.006209463 0.000353792 0.002650585 0.003081018 -0.007745873 -0.008599441 0.003804038 0.004409948 0.000794181 -0.000419742 -0.006406568 -0.007539270 -0.003840334 -0.002021582 -0.009689280 0.000121064 0.001576046 0.010126927 -0.000144395 -0.001336729 0.009302055 0.006172443 -0.003530956 -0.000369488 0.002149901 0.007700693 -0.007030792 0.002347041 0.000738226 0.001410945 0.000447916 -0.002549554 -0.001289862 0.001165373 -0.001263018 -0.001615411 0.001680697 -0.001296672 0.002098786 -0.006285995 -0.001721764 -0.001441859 0.000564663 0.001629898 -0.001669182 -0.001983065 0.000820466 -0.002120431 0.000137113 -0.001162670 -0.001100273 -0.001584687 0.000746469 0.001692567 -0.000643224 -0.000491316 0.001491383 0.001400920 -0.001299032 0.002117420 -0.000352084 0.001895563 0.001029525 0.001180048 -0.007600036 -0.003344532 -0.000690020 -0.006319422 0.000049400 -0.002208918 -0.003535681 -0.005000651 -0.007100107 -0.006554870 -0.002894093 -0.003052149 0.000687835 -0.000468284 -0.012228777 -0.007461694 0.005521954 0.001971927 0.026905884 0.005672665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.576129480642 -541.576145994604 -0.000016513962 -541.576146032201 -0.000000037597 -541.576146216893 -0.000000184692 -541.576146233195 -0.000000016302 -541.576146234681 -0.000000001486 -541.576146234701 -0.000000000020 -541.576146234721 -0.000000000020 -541.576146235 8 5.387770696681e+02 -2.845906472089e+03 9.738369427634e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.757882 -18.749160 -9.940341 -9.931347 -9.904403 -9.904260 -9.902147 -9.895771 -9.893781 -9.893217 -9.892470 -9.891607 -0.923028 -0.915003 -0.782134 -0.695734 -0.689552 -0.667104 -0.625979 -0.581058 -0.547772 -0.533008 -0.523369 -0.459533 -0.451881 -0.439708 -0.432920 -0.423711 -0.406623 -0.378208 -0.371532 -0.359249 -0.347700 -0.337232 -0.334663 -0.326655 -0.323876 -0.314223 -0.309617 -0.285911 -0.277033 -0.267836 -0.256144 -0.249231 -0.246813 -0.215297 -0.207438 0.034404 0.040921 0.068400 0.089439 0.090644 0.095369 0.108132 0.109355 0.116969 0.121669 0.127127 0.134553 0.144659 0.156702 0.157216 0.164375 0.171972 0.176940 0.178497 0.191473 0.201058 0.205001 0.218501 0.221985 0.224260 0.230376 0.237997 0.253495 0.268739 0.284590 0.289540 0.295641 0.307012 0.314907 0.322747 0.331298 0.335018 0.355411 0.362470 0.371532 0.376445 0.406654 0.414285 0.432129 0.441202 0.449558 0.452449 0.460733 0.480084 0.487829 0.492524 0.503209 0.512233 0.547258 0.578539 0.579806 0.594210 0.598551 0.616329 0.663991 0.680788 0.704086 0.775030 0.812346 0.830861 0.840169 0.851844 0.893461 0.913376 0.925445 0.946904 0.967115 0.985024 0.994900 1.009247 1.035673 1.056831 1.077301 1.081509 1.090857 1.108667 1.113763 1.147771 1.168236 1.173483 1.204486 1.205219 1.230182 1.253070 1.257229 1.307360 1.394509 1.455717 1.480659 1.650513 1.683241 1.725131 22.420378 22.541693 22.577503 22.624139 22.633774 22.652492 22.673908 22.690718 22.697749 22.739393 41.493428 41.506640 29.118873 29.118828 15.959134 15.958888 15.958065 15.958027 15.958423 15.957494 15.958078 15.957905 15.958056 15.957941 2.538272 2.542878 1.290313 1.462217 1.459958 1.376811 1.592273 1.544659 1.363993 1.358378 1.402428 1.129808 1.245992 1.404780 0.996588 1.378772 1.171120 1.197722 1.255187 1.207322 1.380086 1.182352 1.170748 1.229408 1.260124 1.382807 1.361131 1.312875 1.676138 1.883506 1.461010 1.456349 1.554927 2.164527 2.173362 1.422674 1.446436 1.212304 1.291038 1.156515 1.100489 1.303254 1.174092 1.215318 1.093460 1.444927 1.540603 1.251606 1.577546 1.322534 1.203909 1.310981 1.515037 1.227619 1.436008 1.531477 1.413846 1.466021 1.529479 1.498789 1.190288 1.503912 1.374020 1.730175 1.300235 1.319722 1.599968 1.643010 1.453048 1.878509 1.376431 1.351582 1.748028 1.758246 2.036089 1.842437 2.161001 1.876727 2.531814 2.628845 2.332384 2.141061 1.969532 2.238778 2.348588 2.120038 2.089802 1.927655 1.713415 2.221850 1.835372 1.932046 1.616191 1.760550 2.321905 2.442026 2.235851 2.006871 2.608701 2.773025 2.628661 3.138084 2.914848 2.817319 2.984027 3.026448 2.800731 3.102275 2.936307 2.698633 2.834386 2.895930 2.761767 3.002848 2.897223 2.743211 2.899126 2.781957 2.712430 2.624284 2.775750 2.659487 2.800338 2.825263 2.829677 2.846202 3.251012 2.884713 3.055434 4.012120 4.122337 4.539689 57.422404 57.401186 57.411662 57.397606 57.408034 57.387855 57.387788 57.393624 57.392952 57.379974 105.850347 105.849804 5.387770696681D+02 PT1084.700S 2018-04-14T08:55:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.418223 -0.421705 -0.133066 -0.093190 -0.099953 -0.068526 -0.487149 -0.482396 -0.484111 -0.496870 -0.434157 -0.448204 0.204568 0.166992 0.204756 0.239105 0.215482 0.218682 0.228681 0.208689 0.223616 0.210333 0.217364 0.222810 0.195465 0.224630 0.190692 0.240402 0.329164 0.326118 0.00000 -9.90426 -9.90215 -9.89577 -9.89378 -9.89322 -9.89247 -9.89161 -0.92303 -0.91500 -0.78213 -0.69573 -0.68955 -0.66710 -0.62598 -0.58106 -0.54777 -0.53301 -0.52337 -0.45953 -0.45188 -0.43971 -0.43292 -0.42371 -0.40662 -0.37821 -0.37153 -0.35925 -0.34770 -0.33723 -0.33466 -0.32666 -0.32388 -0.31422 -0.30962 -0.28591 -0.27703 -0.26784 -0.25614 -0.24923 -0.24681 -0.21530 -0.20744 0.03440 0.04092 0.06840 0.08944 0.09064 0.09537 0.10813 0.10936 0.11697 0.12167 0.12713 0.13455 0.14466 0.15670 0.15722 0.16437 0.17197 0.17694 0.17850 0.19147 0.20106 0.20500 0.21850 0.22198 0.22426 0.23038 0.23800 0.25350 0.26874 0.28459 0.28954 0.29564 0.30701 0.31491 0.32275 0.33130 0.33502 0.35541 0.36247 0.37153 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0.33574 -0.19981 -0.40035 -0.13062 0.33000 0.05627 -0.22246 -0.35149 -0.23684 -0.12674 -0.21630 -0.00885 0.21209 -0.13004 0.00491 0.00158 -0.00488 -0.02892 -0.00637 0.01257 -0.01941 -0.00017 0.03560 0.03572 0.01335 -0.03892 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85946 0.94809 0.90959 1.00988 1.34838 1.07184 0.31032 0.53958 0.29968 1.13237 0.85946 0.94837 0.90464 1.12249 1.04289 1.26682 0.38173 0.29029 0.48505 1.17434 0.81406 0.72016 0.60013 0.84768 0.89380 0.86362 0.03400 0.13823 0.02862 1.17434 0.81405 0.72034 0.59352 0.85651 0.88745 0.86141 0.05053 0.12990 0.02015 1.17435 0.81404 0.72206 0.57998 0.86662 0.85773 0.88756 0.07403 0.03434 0.09139 1.17434 0.81405 0.72357 0.57273 0.86707 0.85347 0.89548 -0.00137 0.03629 0.12527 1.17432 0.81420 0.72225 0.63215 0.90616 0.84673 0.89510 0.22180 0.08330 0.18336 1.17430 0.81421 0.72184 0.63243 0.91154 0.87165 0.86845 0.21041 0.16801 0.10578 1.17430 0.81422 0.72128 0.63274 0.90251 0.87170 0.87801 0.18800 0.16743 0.12452 1.17431 0.81420 0.72217 0.63723 0.90241 0.85465 0.89144 0.20368 0.11121 0.17022 1.17443 0.81414 0.74159 0.64197 0.70157 0.91427 0.96025 0.06267 0.15907 0.25641 1.17443 0.81411 0.74179 0.64822 0.93829 0.77277 0.86618 0.20829 0.12291 0.14877 0.51755 0.28222 0.51878 0.30402 0.51561 0.28825 0.51498 0.24087 0.51606 0.27113 0.51630 0.26916 0.51752 0.26040 0.51594 0.27850 0.51753 0.26354 0.51579 0.27845 0.51619 0.27223 0.51580 0.26435 0.51552 0.29402 0.51835 0.25222 0.51640 0.29969 0.51546 0.24935 0.49126 0.17937 0.49208 0.17957 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 O O 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 -0.429189 -0.434109 -0.114655 -0.108216 -0.102104 -0.060913 -0.479346 -0.478642 -0.474710 -0.481536 -0.426365 -0.435758 0.200224 0.177203 0.196138 0.244154 0.212819 0.214536 0.222077 0.205560 0.218936 0.205759 0.211576 0.219851 0.190453 0.229438 0.183916 0.235187 0.329365 0.328348 0.00000 -1.37384344e+00 -2.75577493e-01 -7.42294506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4920 -0.7004 -1.8867 4.0304 -85.0520 -75.2057 -71.9695 -4.0997 -6.6214 2.6200 -7.6429 2.2033 5.4396 -4.0997 -6.6214 2.6200 -30.4617 5.4916 3.8624 -21.9390 -12.9098 -17.5719 8.3298 -5.0266 -2.7101 6.0734 -1292.9823 -991.0183 -423.5076 -35.9785 -48.0007 -13.3120 23.8265 8.4884 -2.0333 -465.4407 -274.6922 -234.6197 24.0012 -16.7240 -9.8799 0 -541.5761462 6.905E-9 5.083E-5 -5.6823237,1.6381304,4.0441932,-3.0480115,-4.9228487,1.9479301 C01 [X(C10H18O2)] -1.3738434 -0.2755775 -0.7422945 @ -0.000123154 0.000020422 0.000042292 -0.000061487 -0.000098764 0.000027504 0.000066892 0.000063637 -0.000062235 -0.000068036 -0.000005943 0.000034857 -0.000194913 0.000032180 0.000006363 0.000053674 -0.000052482 -0.000016503 0.000011037 0.000014542 0.000027213 -0.000000540 -0.000018748 0.000020084 -0.000007884 -0.000032477 -0.000044783 0.000012681 -0.000001346 -0.000029610 0.000261658 -0.000040689 0.000086847 0.000117928 0.000097038 0.000077945 0.000007566 -0.000003827 -0.000003795 0.000005570 0.000016392 -0.000023846 0.000049612 -0.000007829 -0.000021363 0.000000839 0.000051713 0.000029453 0.000007169 -0.000021017 -0.000014954 0.000029459 -0.000025958 -0.000021278 0.000027581 -0.000022004 -0.000018039 -0.000006988 -0.000008656 0.000001493 -0.000006187 0.000001677 -0.000000172 -0.000020536 -0.000002177 0.000004833 -0.000024062 -0.000017074 -0.000010580 -0.000008405 -0.000003091 0.000008236 -0.000014861 -0.000012455 -0.000020413 -0.000010213 0.000003509 0.000006572 -0.000033203 0.000019027 -0.000028678 -0.000028907 -0.000004197 -0.000000183 0.000015641 0.000025749 -0.000031214 -0.000057933 0.000032848 -0.000026045 152.1058 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000288640 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1676.inp" -scrdir="/scratch/" chk=000288640-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 000288640 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000268 0.000083 0.010793 0.003235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.283851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 791.7163239871 156 360 156 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.461598 0.000000 3.892543 4.975934 0.000000 4.563772 3.105253 2.603980 0.000000 2.515811 3.894218 1.560033 2.544530 0.000000 3.077250 2.524752 2.552801 1.559057 1.569763 0.000000 5.024295 4.991393 1.551921 2.545449 2.527410 3.044657 0.000000 4.542801 5.321041 1.553069 2.546577 2.561037 2.929848 2.522163 0.000000 5.295054 3.909783 2.545999 1.552791 2.921766 2.560869 1.567028 3.013268 0.000000 4.974612 4.424971 2.545304 1.552557 3.035571 2.525486 2.923986 1.566176 2.527906 0.000000 1.474933 4.705976 2.571216 3.791282 1.541569 2.593493 3.903611 3.192734 4.422745 3.916096 0.000000 3.359268 1.471403 3.780773 2.600072 2.563799 1.544452 3.917520 4.429731 3.205746 3.924830 3.470959 0.000000 4.103162 5.941373 1.109197 3.713172 2.196035 3.516866 2.188809 2.192326 3.511669 3.512954 2.723028 4.647988 0.000000 5.239799 2.723877 3.714211 1.110381 3.516544 2.202668 3.515181 3.504739 2.195829 2.176454 4.673953 2.787884 4.823405 0.000000 2.730833 4.006620 2.161891 3.163939 1.115701 2.198226 2.635091 3.493659 3.112812 3.949627 2.151482 2.546170 2.550150 4.061836 0.000000 2.898496 2.721611 3.180135 2.174037 2.195106 1.109265 3.963171 3.142347 3.500378 2.655507 2.586755 2.141526 4.064726 2.563451 3.013517 0.000000 5.971424 5.959351 2.183324 3.246720 3.492293 4.009754 1.106846 2.720350 2.214982 3.231757 4.731759 4.975222 2.535727 4.136655 3.676987 4.832872 0.000000 5.112852 5.251983 2.191167 3.348701 2.809300 3.534211 1.107006 3.489052 2.215670 3.967923 4.145971 4.061663 2.485768 4.258099 2.455517 4.548811 1.777632 0.000000 4.198976 5.670999 2.199307 3.266447 2.808232 3.264569 3.495233 1.105962 3.998720 2.216221 2.866832 4.788393 2.546251 4.147807 3.847120 3.142476 3.749221 4.351790 0.000000 5.547338 6.295836 2.181013 3.336530 3.513967 3.966665 2.782221 1.106426 3.469246 2.213286 4.134871 5.424553 2.485192 4.228595 4.319544 4.231528 2.519045 3.756278 1.771305 0.000000 5.401542 3.527491 3.257683 2.198681 3.245333 2.798859 2.215324 3.994714 1.106807 3.499589 4.773455 2.867935 4.145079 2.561684 3.098258 3.838517 2.980572 2.353252 4.908397 4.522519 0.000000 6.352163 4.609101 3.342726 2.185720 3.962784 3.516105 2.213256 3.480009 1.106349 2.801820 5.422341 4.153575 4.244903 2.483974 4.202235 4.334645 2.350436 2.903965 4.535733 3.664640 1.771428 0.000000 6.068855 5.113760 3.253959 2.185432 4.006282 3.491939 3.241269 2.214788 2.736233 1.106930 4.972805 4.760542 4.147150 2.516123 4.822328 3.694547 3.225907 4.330569 2.975578 2.350163 3.767061 2.551936 0.000000 4.958125 4.446456 3.342505 2.187919 3.514442 2.794858 3.964354 2.215258 3.491225 1.106466 4.059185 4.160517 4.245487 2.471372 4.530513 2.465136 4.319866 4.966147 2.355213 2.912699 4.350937 3.775834 1.777267 0.000000 2.134386 5.722048 2.752899 4.591658 2.187433 3.551457 4.114269 3.527351 4.970320 4.583027 1.112512 4.401125 2.436438 5.568127 2.518716 3.664079 4.812267 4.215625 3.166645 4.263631 5.345378 5.941925 5.559440 4.838499 0.000000 2.040898 4.952580 2.903125 3.842855 2.194870 2.821659 4.351907 2.950129 4.750570 3.612763 1.102882 3.938802 3.137668 4.646671 3.084816 2.427973 5.058299 4.823073 2.306344 3.899102 5.268638 5.641549 4.675574 3.500331 1.796940 0.000000 3.963079 2.132623 3.825323 2.893619 2.810511 2.197788 3.589776 4.739812 2.919466 4.342641 3.960308 1.113337 4.625611 3.154875 2.405288 3.081064 4.651290 3.485053 5.274317 5.618313 2.260081 3.863260 5.049964 4.812452 4.709551 4.614352 0.000000 2.681545 2.042353 4.251942 3.538271 2.790271 2.172962 4.640171 4.980840 4.180368 4.686221 3.239608 1.102498 4.954076 3.794340 2.661271 2.446165 5.729077 4.668997 5.142733 6.027032 3.849762 5.184504 5.625559 4.799742 4.150306 3.787543 1.799655 0.000000 0.991032 4.601338 4.131977 4.919983 2.729167 3.429979 5.074989 5.059713 5.409818 5.527212 2.021974 3.393305 4.257961 5.611895 2.523737 3.519254 6.066225 4.948053 4.864389 6.021648 5.350047 6.506439 6.587173 5.657479 2.392692 2.872417 3.759719 2.615154 0.000000 5.179744 0.990114 4.988808 2.757963 4.176663 2.720815 4.785886 5.204923 3.482534 4.110878 5.188677 2.022020 6.029463 2.106890 4.352242 3.029411 5.649550 5.142808 5.693667 6.082594 3.127708 3.987248 4.615310 4.207753 6.182718 5.374913 2.421803 2.875809 5.355297 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:7,9,8,10,11,12,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0428621 0.8910295 0.6163000 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= 5886 NPrTT= 29226 LenC2= 5714 LenP2D= 20038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.11D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.298074501415 -541.347290727717 -0.049216226303 -541.570103381483 -0.222812653765 -541.572115166223 -0.002011784740 -541.576082609094 -0.003967442871 -541.576180696924 -0.000098087830 -541.576193535196 -0.000012838272 -541.576220002262 -0.000026467066 -541.576220383756 -0.000000381493 -541.576220398440 -0.000000014684 -541.576220459106 -0.000000060666 -541.576220460689 -0.000000001583 -541.576220460810 -0.000000000121 -541.576220460805 0.000000000006 -541.576220461 14 5.387767511901e+02 -2.845906134049e+03 9.738368384113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931957. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 9.58D+01 2.25D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 7.99D+00 3.49D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.10D-02 1.04D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 3.63D-06 1.50D-04. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.80D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 7.40D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.610 0.477 108.091 -1.786 0.859 97.182 176.182 1.720 168.741 -0.657 3.346 165.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1458.500S 2018-04-14T09:02:10.000+02:00 -18.75788 -18.74916 -9.94034 -9.93135 -9.90441 -9.90426 -9.90216 -9.89579 -9.89378 -9.89322 -9.89247 -9.89161 -0.92302 -0.91500 -0.78215 -0.69573 -0.68955 -0.66711 -0.62598 -0.58106 -0.54777 -0.53301 -0.52337 -0.45954 -0.45189 -0.43971 -0.43292 -0.42371 -0.40662 -0.37821 -0.37153 -0.35925 -0.34770 -0.33724 -0.33466 -0.32665 -0.32388 -0.31422 -0.30962 -0.28591 -0.27703 -0.26784 -0.25615 -0.24923 -0.24681 -0.21529 -0.20744 0.03441 0.04093 0.06840 0.08943 0.09065 0.09536 0.10813 0.10935 0.11697 0.12166 0.12712 0.13455 0.14465 0.15670 0.15722 0.16437 0.17196 0.17694 0.17850 0.19147 0.20106 0.20500 0.21850 0.22199 0.22426 0.23038 0.23800 0.25350 0.26874 0.28459 0.28954 0.29564 0.30701 0.31490 0.32274 0.33131 0.33502 0.35542 0.36246 0.37152 0.37645 0.40664 0.41428 0.43213 0.44120 0.44955 0.45245 0.46074 0.48008 0.48781 0.49252 0.50318 0.51223 0.54725 0.57855 0.57981 0.59421 0.59855 0.61634 0.66398 0.68078 0.70402 0.77502 0.81235 0.83086 0.84016 0.85184 0.89347 0.91337 0.92544 0.94690 0.96709 0.98502 0.99490 1.00922 1.03568 1.05684 1.07730 1.08151 1.09085 1.10866 1.11376 1.14776 1.16824 1.17347 1.20449 1.20522 1.23018 1.25307 1.25723 1.30733 1.39451 1.45572 1.48067 1.65052 1.68324 1.72513 22.42037 22.54169 22.57750 22.62413 22.63377 22.65248 22.67390 22.69071 22.69774 22.73938 41.49343 41.50665 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 O O 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 -0.429207 -0.434104 -0.114811 -0.108059 -0.102143 -0.060993 -0.479043 -0.478651 -0.475022 -0.481543 -0.426277 -0.435730 0.200221 0.177168 0.196168 0.244135 0.212768 0.214501 0.222075 0.205579 0.219022 0.205802 0.211585 0.219865 0.190428 0.229416 0.183935 0.235204 0.329364 0.328346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.099843 -0.105758 0.085410 0.069110 0.094024 0.183142 -0.051773 -0.050997 -0.050197 -0.050093 -0.006434 -0.016591 0.00000 -1.33954998e+00 -3.43966075e-01 -7.75714831e-01 1.12609677e+02 4.76670171e-01 1.08090872e+02 -1.78577702e+00 8.58763918e-01 9.71824951e+01 -0.0007 -0.0007 -0.0005 11.6221 21.3995 29.4496 47.6280 88.1377 108.1124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9997 88.0417 108.0568 152.1506 193.6624 214.8616 230.6270 272.9852 297.1587 307.5573 335.3310 356.0596 431.0245 442.4368 472.8318 532.0450 562.2673 636.3416 764.4539 787.1353 807.8525 833.8044 858.6138 872.6442 880.1326 933.5962 938.8453 955.3693 968.7411 982.9591 1005.4620 1040.8732 1059.9498 1063.9475 1079.4640 1086.6698 1096.6551 1112.2377 1141.3598 1151.3924 1157.2918 1194.0778 1199.8270 1228.3367 1233.6066 1258.5803 1269.4107 1285.7184 1299.9127 1310.0158 1315.5358 1321.5727 1326.8129 1331.8644 1335.5168 1341.8228 1358.4910 1366.5849 1371.7935 1376.3013 1464.2319 1465.6138 1470.3049 1473.8972 1486.6697 1499.1952 2909.0065 2932.3297 2944.2301 2962.8335 2973.9449 2979.1095 2985.7678 2989.0900 2994.7016 3007.4124 3022.9780 3026.9804 3048.3115 3055.7983 3069.5916 3075.8258 3554.3362 3563.1634 3.5271 3.7379 2.2508 4.3821 2.6784 2.1844 1.9474 2.1820 1.3137 1.8258 1.5785 2.5951 3.2584 2.9482 3.3843 3.4510 3.1589 5.3265 2.6235 1.3171 1.8025 2.1988 2.4615 2.4905 2.4387 1.8928 1.7624 3.5893 3.0726 3.0400 1.9007 2.0750 2.1196 2.0356 1.8666 1.6221 1.7817 2.1403 1.1670 1.1752 1.2175 1.3069 1.4880 1.1593 1.2006 1.4756 1.3569 1.5901 1.3891 1.4287 1.2934 1.6476 1.3304 1.4987 1.3664 1.3583 1.4060 1.3914 1.2656 1.2478 1.0776 1.0863 1.0767 1.0848 1.0838 1.0884 1.0819 1.0699 1.0687 1.0762 1.0667 1.0610 1.0807 1.0747 1.0627 1.0735 1.1026 1.1028 1.1037 1.1030 1.0950 1.0933 1.0661 1.0658 0.0042 0.0171 0.0155 0.0598 0.0592 0.0594 0.0610 0.0958 0.0683 0.1018 0.1046 0.1938 0.3567 0.3400 0.4458 0.5756 0.5884 1.2708 0.9033 0.4808 0.6931 0.9007 1.0692 1.1174 1.1130 0.9720 0.9153 1.9302 1.6989 1.7306 1.1321 1.3245 1.4031 1.3576 1.2815 1.1286 1.2625 1.5599 0.8957 0.9179 0.9608 1.0979 1.2621 1.0306 1.0765 1.3772 1.2883 1.5487 1.3829 1.4446 1.3188 1.6954 1.3799 1.5663 1.4359 1.4409 1.5288 1.5311 1.4032 1.3926 1.3612 1.3749 1.3714 1.3885 1.4114 1.4413 5.3943 5.4202 5.4582 5.5664 5.5584 5.5480 5.6764 5.6574 5.6153 5.7207 5.9364 5.9537 6.0427 6.0687 6.0787 6.0941 7.9355 7.9727 0.1797 0.4806 5.7274 1.1095 2.9948 7.9612 16.2646 16.1047 142.7112 50.6093 105.3865 4.0508 1.5261 16.2119 9.1377 4.5728 4.8281 0.4010 2.1244 0.7564 3.0642 9.2944 0.7779 12.7248 0.8463 49.8944 16.7633 46.0027 24.6571 62.9454 4.2762 12.0375 1.9667 3.2598 1.1286 3.9183 5.0416 7.2762 17.5543 16.9892 19.9483 1.9201 7.6531 0.0892 1.2199 15.2287 3.2662 4.6885 5.3789 2.1855 2.3772 1.7856 0.4646 1.4581 1.7725 3.3502 2.9829 1.9631 22.0698 12.4298 0.8891 1.9444 3.1162 10.2111 18.8641 7.8180 28.5528 58.6954 66.0640 17.8681 13.2212 2.3503 32.7021 187.4859 102.7120 34.8151 1.8104 1.9347 34.9088 109.2396 34.4404 17.8230 6.2095 3.6268 8 8 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 -0.04 -0.04 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