Gaussian 09 GINC-KIMIK2076 CBGUSER 000026326 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s7;s7;s8;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10740.inp" -scrdir="/scratch/" chk=000026326.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026326 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 23 6 8 24 4 5 13 14 6 15 16 17 18 19 20 9 10 21 11 12 22 25 26 27 28 29 30 31 32 33 34 35 36 1.458 1.4562 1.0196 1.4582 1.4561 1.0198 1.5322 1.5301 1.0977 1.0978 1.5286 1.0972 1.0973 1.0943 1.097 1.0968 1.0942 1.5261 1.5254 1.0976 1.5261 1.5254 1.0976 1.0964 1.0961 1.0945 1.0958 1.0955 1.0959 1.0964 1.0961 1.0945 1.0958 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 7 6 6 8 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 17 2 2 2 4 4 19 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 23 23 8 24 24 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 9 10 21 10 21 21 11 12 22 12 22 22 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.8949 109.6334 109.9805 110.8918 109.6802 109.9145 113.544 108.9525 109.152 109.2168 109.0583 106.6908 111.0482 109.2918 109.39 110.0164 109.8477 107.1616 112.3518 111.4708 110.1609 105.8626 108.9227 107.8795 110.3421 110.44 111.7138 109.4952 106.5078 108.2316 110.2848 109.4381 109.8933 111.0539 108.7673 107.3509 110.2816 109.4398 109.8835 111.0511 108.7701 107.3625 110.2358 111.8784 112.5275 107.1072 105.9979 108.7864 111.1098 110.7415 111.4981 107.5069 107.9931 107.8271 110.2349 111.867 112.5172 107.1248 106.0228 108.7697 111.1134 110.7411 111.4957 107.4976 107.9997 107.8289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 23 23 23 5 5 5 23 23 23 8 8 8 24 24 24 6 6 6 24 24 24 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 10 10 10 21 21 21 1 1 1 9 9 9 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 17 18 3 17 18 9 10 21 9 10 21 4 19 20 4 19 20 11 12 22 11 12 22 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 179.5702 60.9303 -58.7957 -58.7938 -177.4337 62.8403 -59.6488 177.8997 60.2529 178.9189 56.4674 -61.1794 179.5711 -59.2296 61.2877 -58.8464 62.3528 -177.1299 -59.6681 177.8848 60.2287 178.887 56.44 -61.2162 178.8756 -59.5716 57.4687 -59.1703 62.3825 179.4228 56.9798 178.5326 -64.4271 179.8919 -58.2195 57.5541 58.0848 179.9734 -64.253 -58.1602 63.7283 179.5019 -179.6313 58.6088 -58.2038 59.2409 -62.519 -179.3317 -58.493 179.747 62.9344 -167.6328 -48.563 74.2746 -46.136 72.9337 -164.2287 71.788 -169.1422 -46.3046 -59.0738 -178.4808 61.4531 178.9351 59.5281 -60.5381 60.1551 -59.2518 -179.318 -167.8028 -48.7189 74.0804 -46.308 72.7759 -164.4248 71.6302 -169.2859 -46.4865 -59.093 -178.4904 61.4431 178.9206 59.5232 -60.5433 60.1318 -59.2655 -179.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6320 LenP2D= 20370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.66D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00338 0.00373 0.00399 0.00421 0.00423 0.00430 0.00685 0.00924 0.00944 0.00951 0.02445 0.02456 0.03513 0.03552 0.04318 0.04340 0.04410 0.04419 0.04809 0.04831 0.04886 0.04997 0.05470 0.05540 0.05571 0.05574 0.05579 0.05601 0.05646 0.05668 0.05683 0.05704 0.05769 0.05912 0.08350 0.08366 0.09062 0.09147 0.11894 0.11915 0.12222 0.12226 0.12702 0.12942 0.15507 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16024 0.16101 0.16141 0.16469 0.17026 0.17753 0.18646 0.21695 0.21917 0.21960 0.22506 0.23281 0.26880 0.29140 0.29469 0.29539 0.29794 0.29864 0.30223 0.31055 0.33800 0.33914 0.33942 0.33947 0.33969 0.33999 0.34013 0.34027 0.34082 0.34095 0.34117 0.34122 0.34135 0.34142 0.34147 0.34185 0.34205 0.34289 0.34299 0.34325 0.34346 0.34619 0.37193 0.37416 0.37685 0.41730 0.44388 0.44464 RFO step: Lambda=-1.86516071D-07. 1 2 3 0.00244330 0.00000317 0.00000000 0.00000228 0.00000062 0.00000062 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.79696 2.81118 1.94869 2.79693 2.81114 1.94866 2.91817 2.91286 2.10068 2.09295 2.91277 2.10072 2.09300 2.09163 2.12024 2.12032 2.09165 2.91962 2.91500 2.12036 2.91971 2.91489 2.12038 2.08941 2.08810 2.08782 2.09314 2.08734 2.08861 2.08942 2.08811 2.08787 2.09311 2.08734 2.08855 2.02804 1.92507 1.92606 2.02867 1.92498 1.92608 1.96858 1.90929 1.92126 1.90784 1.89359 1.86007 1.96913 1.90915 1.92105 1.90761 1.89363 1.86002 1.93427 1.89861 1.96259 1.89980 1.90607 1.86014 1.93392 1.96271 1.89881 1.90601 1.89996 1.86010 1.93160 1.89588 1.93509 1.93331 1.88003 1.88769 1.93182 1.89562 1.93521 1.93332 1.87973 1.88790 1.92745 1.91437 1.95226 1.90130 1.87878 1.88842 1.94324 1.93375 1.91966 1.88153 1.88793 1.89629 1.92734 1.91447 1.95258 1.90128 1.87852 1.88838 1.94303 1.93391 1.91943 1.88158 1.88800 1.89647 -3.05365 1.14149 -0.91474 -0.84520 -2.93325 1.29371 -1.21742 2.93973 0.86776 2.85781 0.73177 -1.34019 -3.04858 -0.90992 1.14646 -0.83966 1.29900 -2.92781 -1.21253 2.94464 0.87250 2.86228 0.73626 -1.33587 3.13011 -1.02582 1.01224 -1.02580 1.10146 3.13952 1.01253 3.13978 -1.10534 -3.13796 -1.05063 0.97380 1.01712 3.10445 -1.15430 -1.00475 1.08258 3.10701 -3.13665 0.97524 -1.04919 1.01841 -1.15288 3.10587 -1.00330 3.10859 1.08416 -3.09907 -1.00339 1.09203 -0.99518 1.10050 -3.08726 1.06609 -3.12142 -1.02599 -1.04096 -3.13478 1.05155 3.11723 1.02341 -1.07345 1.06063 -1.03320 -3.13005 -3.09618 -1.00053 1.09512 -0.99246 1.10319 -3.08435 1.06889 -3.11865 -1.02300 -1.03940 -3.13325 1.05291 3.11868 1.02483 -1.07220 1.06231 -1.03154 -3.12857 -0.00003 -0.00001 0.00002 -0.00004 -0.00007 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00006 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 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2.91281 2.10068 2.09285 2.91283 2.10069 2.09290 2.09162 2.12032 2.12034 2.09162 2.91952 2.91481 2.12050 2.91953 2.91480 2.12054 2.08943 2.08814 2.08777 2.09307 2.08735 2.08866 2.08942 2.08817 2.08785 2.09305 2.08733 2.08861 2.02821 1.92501 1.92610 2.02865 1.92500 1.92607 1.96841 1.90910 1.92136 1.90786 1.89371 1.86019 1.96878 1.90900 1.92122 1.90766 1.89372 1.86024 1.93411 1.89873 1.96274 1.89993 1.90588 1.86011 1.93376 1.96285 1.89886 1.90583 1.90005 1.86017 1.93199 1.89550 1.93513 1.93345 1.88003 1.88749 1.93197 1.89527 1.93528 1.93354 1.87971 1.88783 1.92749 1.91470 1.95227 1.90108 1.87868 1.88836 1.94320 1.93383 1.91946 1.88165 1.88808 1.89619 1.92726 1.91480 1.95263 1.90103 1.87846 1.88838 1.94298 1.93396 1.91927 1.88168 1.88812 1.89640 -3.05384 1.14117 -0.91519 -0.84524 -2.93342 1.29341 -1.21850 2.93847 0.86695 2.85663 0.73041 -1.34111 -3.04865 -0.91024 1.14635 -0.83974 1.29867 -2.92793 -1.21276 2.94426 0.87238 2.86204 0.73588 -1.33599 3.13201 -1.02418 1.01415 -1.02411 1.10288 3.14121 1.01430 3.14129 -1.10356 -3.13895 -1.05149 0.97287 1.01647 3.10393 -1.15490 -1.00562 1.08184 3.10619 -3.13708 0.97487 -1.04960 1.01836 -1.15287 3.10584 -1.00369 3.10826 1.08379 -3.10099 -1.00536 1.09021 -0.99722 1.09841 -3.08920 1.06389 -3.12366 -1.02810 -1.04387 -3.13788 1.04866 3.11399 1.01998 -1.07667 1.05743 -1.03657 -3.13323 -3.09840 -1.00291 1.09298 -0.99488 1.10061 -3.08668 1.06650 -3.12119 -1.02530 -1.04231 -3.13630 1.05001 3.11567 1.02168 -1.07519 1.05924 -1.03475 -3.13163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.009972 0.002444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.990703e-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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 23 6 8 24 4 5 13 14 6 15 16 17 18 19 20 9 10 21 11 12 22 25 26 27 28 29 30 31 32 33 34 35 36 1.4801 1.4876 1.0312 1.4801 1.4876 1.0312 1.5442 1.5414 1.1116 1.1075 1.5414 1.1117 1.1076 1.1068 1.122 1.122 1.1069 1.545 1.5426 1.122 1.545 1.5425 1.1221 1.1057 1.105 1.1048 1.1076 1.1046 1.1052 1.1057 1.105 1.1049 1.1076 1.1046 1.1052 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 7 6 6 8 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 17 2 2 2 4 4 19 1 1 1 9 9 10 2 2 2 11 11 12 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 23 23 8 24 24 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 9 10 21 10 21 21 11 12 22 12 22 22 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.198 110.2984 110.3549 116.2341 110.2934 110.3561 112.7911 109.3943 110.08 109.311 108.4945 106.5743 112.8229 109.3861 110.0681 109.2978 108.4971 106.5712 110.8255 108.7825 112.448 108.8507 109.21 106.5784 110.8055 112.455 108.794 109.2062 108.8596 106.5758 110.6726 108.6259 110.8725 110.7704 107.718 108.1565 110.6851 108.611 110.8796 110.771 107.7008 108.1686 110.4345 109.6855 111.8564 108.9367 107.6462 108.1987 111.3392 110.7957 109.9882 107.8037 108.1705 108.6496 110.4287 109.6913 111.8744 108.9355 107.6311 108.1963 111.3272 110.8046 109.975 107.8064 108.1747 108.6598 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 7 7 7 23 23 23 5 5 5 23 23 23 8 8 8 24 24 24 6 6 6 24 24 24 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 10 10 10 21 21 21 1 1 1 9 9 9 21 21 21 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 17 18 3 17 18 9 10 21 9 10 21 4 19 20 4 19 20 11 12 22 11 12 22 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -174.9613 65.4024 -52.4108 -48.4265 -168.0627 74.1241 -69.753 168.434 49.7191 163.7404 41.9274 -76.7875 -174.6707 -52.1347 65.687 -48.1088 74.4271 -167.7511 -69.4727 168.7152 49.9906 163.9968 42.1847 -76.5399 179.342 -58.7751 57.9969 -58.7739 63.109 179.881 58.0135 179.8964 -63.3316 -179.7921 -60.1968 55.7946 58.2768 177.8721 -66.1365 -57.5679 62.0274 178.0188 -179.7169 55.8772 -60.114 58.3504 -66.0554 177.9534 -57.485 178.1092 62.118 -177.5636 -57.4902 62.5688 -57.0194 63.054 -176.8869 61.0826 -178.844 -58.785 -59.6424 -179.6098 60.2492 178.6042 58.6368 -61.5041 60.7696 -59.1978 -179.3388 -177.3981 -57.3261 62.7455 -56.8638 63.2082 -176.7203 61.2428 -178.6852 -58.6137 -59.5531 -179.5219 60.3273 178.6873 58.7185 -61.4323 60.8659 -59.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s7;s7;s8;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259776 0.000000 2.482685 3.809330 0.000000 3.853734 2.452088 1.532214 0.000000 1.457955 5.012944 1.530139 2.561648 0.000000 5.005695 1.458228 2.523216 1.528586 3.905594 0.000000 1.456153 7.412785 3.775335 4.961717 2.400078 6.266889 0.000000 7.405781 1.456114 4.923334 3.754820 6.269766 2.400227 8.651500 0.000000 2.447499 7.592120 4.270702 5.212112 2.865320 6.586480 1.526112 8.887088 0.000000 2.434270 8.686290 4.916129 6.261016 3.742935 7.438542 1.525414 9.838615 2.515654 0.000000 7.577385 2.447427 5.178308 4.261521 6.582763 2.865511 8.878345 1.526120 9.022060 9.966733 0.000000 8.684825 2.434222 6.218443 4.884600 7.446172 3.743102 9.846200 1.525363 9.983862 11.114890 2.515578 0.000000 2.719798 4.093464 1.097747 2.155294 2.156873 2.745462 4.073959 5.044244 4.892099 5.025112 5.392515 6.398633 0.000000 2.717916 4.081428 1.097754 2.157866 2.154843 2.731013 4.067256 5.022381 4.416224 5.038112 4.944787 6.394723 1.761339 0.000000 4.149895 2.702533 2.159244 1.097191 2.801494 2.165305 5.097941 4.060363 5.442971 6.453553 4.888456 5.000319 2.494311 3.062551 0.000000 4.141947 2.694164 2.160593 1.097315 2.786798 2.163252 5.079573 4.049242 5.000224 6.455081 4.408814 5.006345 3.061820 2.512492 1.765907 0.000000 2.119202 5.081468 2.110477 2.735605 1.094283 4.136680 2.682460 6.392238 2.512320 4.098477 6.613817 7.472418 3.027088 2.450246 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15937 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0.30235 0.51594 0.26923 0.52270 0.25824 0.52287 0.29929 0.52283 0.29658 0.52253 0.25806 0.52531 0.29163 0.52540 0.29165 0.51481 0.25386 0.51481 0.25362 0.51437 0.27185 0.51088 0.25551 0.51785 0.25596 0.51622 0.27982 0.51476 0.27683 0.51184 0.25776 0.51434 0.27166 0.51088 0.25571 0.51788 0.25665 0.51623 0.27992 0.51480 0.27678 0.51181 0.25796 0.0096 -0.0216 1.9238 1.9239 -76.9115 -80.3905 -76.6222 4.0233 0.0555 -0.0213 1.0632 -2.4158 1.3525 4.0233 0.0555 -0.0213 -0.7573 -0.2910 4.2688 0.3420 -0.0553 16.9308 -0.1422 -0.0039 4.4428 -10.2088 -6722.4287 -386.6323 -278.1713 62.5916 0.6554 -12.9074 -0.1963 -0.6577 0.0966 -1228.3010 -1178.8950 -105.0368 -0.4491 0.3033 -21.3338 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 0 148.12040000000002 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s7;s7;s8;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.321641 0.000000 2.487738 3.871243 0.000000 3.871186 2.487390 1.544229 0.000000 1.480088 5.057301 1.541420 2.569970 0.000000 5.058097 1.480074 2.570406 1.541374 3.946978 0.000000 1.487611 7.572194 3.859659 5.085607 2.519469 6.404404 0.000000 7.573123 1.487593 5.086303 3.859436 6.404108 2.519935 8.893957 0.000000 2.494547 7.986319 4.521571 5.553653 3.121151 6.935905 1.544997 9.367274 0.000000 2.461353 8.761711 4.921030 6.308769 3.826298 7.482757 1.542550 9.994147 2.541020 0.000000 7.987401 2.494760 5.553385 4.522233 6.936668 3.119180 9.367708 1.545043 9.723080 10.402848 0.000000 8.761639 2.461062 6.309052 4.920186 7.481360 3.826823 9.992813 1.542493 10.400853 11.185343 2.541021 0.000000 2.723694 4.173737 1.111634 2.181843 2.178301 2.807068 4.104521 5.213930 5.074140 4.928143 5.778321 6.484785 0.000000 2.703663 4.176940 1.107540 2.187621 2.164649 2.810168 4.135708 5.257996 4.626889 5.047517 5.411368 6.593556 1.778983 0.000000 4.172882 2.723653 2.181749 1.111651 2.806382 2.178103 5.213366 4.102679 5.781265 6.482744 5.073646 4.927280 2.532511 3.102142 0.000000 4.176707 2.702632 2.187488 1.107567 2.809287 2.164663 5.255638 4.136137 5.410208 6.592864 4.631369 5.044932 3.102119 2.550249 1.778984 0.000000 2.114404 5.181153 2.168774 2.806748 1.106845 4.233620 2.816282 6.586653 2.823652 4.244945 7.011324 7.583742 3.087364 2.496497 3.154251 2.591520 0.000000 2.172031 5.160858 2.184699 2.783421 1.121985 4.229283 2.783680 6.542184 3.506380 4.133767 7.298387 7.468362 2.552254 3.092960 2.554683 3.105232 1.786792 0.000000 5.162493 2.172136 2.784595 2.184639 4.230020 1.122025 6.544383 2.782560 7.299221 7.470888 3.499550 4.135464 2.556233 3.107258 2.551428 3.092994 4.765931 4.434827 0.000000 5.182163 2.114545 2.806779 2.168855 4.233653 1.106852 6.586537 2.819288 7.008380 7.586115 2.823908 4.245852 3.154032 2.592058 3.087333 2.497261 4.403983 4.765296 1.786801 0.000000 2.159026 7.644555 4.156966 5.194717 2.741930 6.586181 1.122046 9.000291 2.168216 2.171898 9.644393 9.988269 4.320811 4.687002 5.080578 5.411530 3.121596 2.530341 6.687637 6.943659 0.000000 7.646858 2.159109 5.196951 4.156733 6.586373 2.744540 9.001743 1.122058 9.645381 9.991109 2.168036 2.172017 5.082595 5.417439 4.316375 4.687511 6.944369 6.684453 2.531356 3.129327 9.083859 0.000000 1.031204 6.427787 2.618011 4.085939 2.076776 5.085336 2.084117 7.570715 3.380517 2.537590 8.025302 8.815498 2.413336 2.879569 4.334626 4.626608 2.971729 2.568632 4.963612 5.247454 2.572040 7.492721 0.000000 6.425405 1.031184 4.084471 2.615284 5.081906 2.076688 7.567397 2.084101 8.022598 8.812605 3.381191 2.538916 4.335514 4.625193 2.411200 2.874145 5.242950 4.959411 2.570650 2.971385 7.487954 2.570475 6.532558 0.000000 3.453268 9.003798 5.574488 6.572735 4.123267 7.989837 2.191425 10.406166 1.105667 2.769030 10.799942 11.394961 6.073418 5.724733 6.710263 6.413636 3.839018 4.335156 8.338643 8.098902 2.511805 10.683807 4.229773 8.982327 0.000000 2.725499 8.130072 4.653060 5.762322 3.481381 7.019169 2.181315 9.449370 1.104974 2.806272 9.630814 10.564281 5.253134 4.490887 6.183822 5.568567 3.103325 4.141482 7.415592 6.916538 3.090312 9.750954 3.590309 8.302658 1.799008 0.000000 2.798460 7.392836 4.281374 5.044922 2.861357 6.492069 2.208753 8.821119 1.104826 3.514524 9.217087 9.748351 5.001330 4.477566 5.225108 4.741173 2.258583 3.148205 6.984364 6.619148 2.517468 9.195908 3.786852 7.379401 1.784307 1.790015 0.000000 2.727916 8.755849 4.960574 6.374677 4.061955 7.442491 2.202227 9.913322 3.514068 1.107640 10.392527 11.124421 4.718882 5.176359 6.474570 6.833471 4.721100 4.252736 7.266315 7.612856 2.528843 9.787806 2.370918 8.778042 3.789209 3.824593 4.378880 0.000000 3.431055 9.696379 5.902508 7.220861 4.679954 8.467396 2.193037 10.971580 2.786344 1.104574 11.416499 12.112246 5.947456 6.073081 7.318813 7.440351 4.983370 4.851955 8.485134 8.605070 2.508742 10.992634 3.588285 9.690660 2.555893 3.165693 3.795103 1.787490 0.000000 2.711315 8.935132 5.073905 6.532822 4.158501 7.597254 2.183252 10.111151 2.797532 1.105245 10.358298 11.380698 5.131775 4.956295 6.881182 6.770722 4.479992 4.713618 7.613543 7.539747 3.095662 10.126857 2.807446 9.109834 3.126131 2.609098 3.825605 1.792196 1.795115 0.000000 9.006434 3.453328 6.573908 5.575563 7.991478 4.122815 10.407997 2.191397 10.800898 11.398845 1.105675 2.767733 6.709070 6.417072 6.072503 5.728988 8.102444 8.338042 4.330489 3.841791 10.684038 2.512582 8.986936 4.230014 11.882140 10.692495 10.313893 11.342924 12.428423 11.336318 0.000000 8.127333 2.724577 5.758269 4.651681 7.017146 3.475907 9.445975 2.181434 9.626912 10.562297 1.104979 2.807661 6.177577 5.563537 5.253215 4.493362 6.916608 7.413631 4.132538 3.095999 9.746391 3.090226 8.301527 3.591471 10.687549 9.502889 9.039749 10.664992 11.539963 10.496213 1.799005 0.000000 7.396676 2.800398 5.046779 4.284683 6.495919 2.860712 8.824695 2.209038 9.220739 9.753270 1.104851 3.514605 5.221752 4.745772 5.002059 4.487140 6.626752 6.985867 3.138962 2.262679 9.198043 2.516416 7.383894 3.788132 10.317016 9.047171 8.817794 9.728343 10.797093 9.627590 1.784161 1.790012 0.000000 8.754790 2.726664 6.374722 4.958227 7.439427 4.063092 9.910747 2.202015 10.389160 11.123119 3.513985 1.107627 6.478230 6.834043 4.716201 5.170057 7.607508 7.261894 4.257565 4.722534 9.783699 2.529436 8.780525 2.370596 11.337353 10.665526 9.722382 11.014746 12.008474 11.423087 3.788540 3.825253 4.378906 0.000000 9.696858 3.430890 7.221489 5.901809 8.466328 4.680665 10.970797 2.193097 11.415096 12.112962 2.787122 1.104570 7.320478 7.442330 5.945577 6.071636 8.603587 8.482198 4.852793 4.985739 10.990169 2.508394 9.693966 3.588915 12.425208 11.542672 10.792576 12.010509 13.066002 12.275164 2.555365 3.168784 3.795032 1.787507 0.000000 8.934376 2.711396 6.532294 5.073650 7.596046 4.157808 10.109150 2.183008 10.355564 11.379905 2.796718 1.105214 6.882488 6.768716 5.134017 4.954053 7.537363 7.612737 4.714159 4.477281 10.123527 3.095594 9.111952 2.811024 11.331585 10.497466 9.622012 11.423611 12.273547 11.557223 3.123086 2.609784 3.825641 1.792208 1.795202 0.000000 3.2570778 0.1935765 0.1914545 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= 164 164 164 164 164 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 7260 NPrTT= 35304 LenC2= 6240 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.01D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.845352644528 -503.962977471297 -0.117624826769 -504.219884049254 -0.256906577957 -504.221825594295 -0.001941545041 -504.225362073012 -0.003536478717 -504.225379860524 -0.000017787512 -504.225382251031 -0.000002390506 -504.225575643616 -0.000193392585 -504.225575960175 -0.000000316559 -504.225575956328 0.000000003847 -504.225575974320 -0.000000017992 -504.225575974539 -0.000000000219 -504.225575974583 -0.000000000045 -504.225575974581 0.000000000002 -504.225575975 14 5.022839892976e+02 -2.610340793329e+03 8.840420145101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78551300e-03 -8.51137645e-03 7.56867099e-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 36 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007046382 0.004099069 -0.011460138 -0.003465406 -0.001426623 -0.011628234 -0.001501257 0.000813802 0.002537660 -0.006054006 0.004501676 0.001856692 0.020003138 0.006210078 -0.001804892 -0.017036491 -0.013973781 -0.001828122 -0.013190800 0.005767874 -0.007529792 0.013699207 -0.005697909 -0.007564872 -0.007540057 -0.008107562 -0.003716183 -0.004839511 0.001308704 -0.000233268 0.007360073 0.008202475 -0.003546270 0.004963400 -0.001168150 -0.000280882 0.000501725 0.006370979 0.006618396 -0.001662689 0.004237639 -0.004909902 0.000325741 -0.006287635 0.006426608 0.002631150 -0.003939968 -0.004769057 -0.005153904 -0.003110165 -0.004684407 0.002221843 -0.013303035 0.009735135 -0.002827031 0.012692553 0.009798992 0.004611878 0.002869532 -0.004443244 -0.002738005 -0.012415885 0.010360847 0.002744061 0.012210024 0.010612041 0.000876715 0.009083612 0.006454317 -0.001036423 -0.008970199 0.006158046 -0.006574650 -0.001782903 0.000220522 0.003028174 0.005196014 -0.002798647 0.004576398 -0.004134385 -0.000532372 0.000239573 0.004915880 0.006060556 -0.005673555 -0.003333713 0.000834076 0.002056953 0.003206918 -0.004845370 0.006474938 0.001870797 0.000236591 -0.002947799 -0.005160924 -0.002903370 -0.004600913 0.004096422 -0.000405803 -0.000207686 -0.005067619 0.005964694 0.005716206 0.003343005 0.000885155 -0.002027372 -0.003116599 -0.004875502 0.020003138 0.006412250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.239297680775 -504.239443406868 -0.000145726093 -504.239443483264 -0.000000076396 -504.239582577673 -0.000139094409 -504.239582646917 -0.000000069244 -504.239582788409 -0.000000141492 -504.239582810246 -0.000000021837 -504.239582811233 -0.000000000987 -504.239582811288 -0.000000000055 -504.239582811292 -0.000000000004 -504.239582811 10 5.014438581707e+02 -2.580688420881e+03 8.697573710373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 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 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 -13.968050 -13.968016 -9.920992 -9.920979 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0.505075 0.553601 0.579610 0.608899 0.629578 0.713014 0.736447 0.765234 0.799109 0.824708 0.844751 0.858179 0.900623 0.921341 0.947559 0.949950 0.981062 0.981988 0.984064 0.999611 1.016762 1.031535 1.032997 1.050041 1.059255 1.068658 1.072802 1.087477 1.091542 1.107482 1.125304 1.134723 1.142680 1.147599 1.158476 1.180602 1.204017 1.212888 1.243109 1.274142 1.288799 1.316410 1.316960 1.404702 1.536996 1.577549 22.484589 22.519823 22.549859 22.600930 22.636806 22.642511 22.648100 22.653493 22.662638 22.683021 31.527458 31.533564 22.048934 22.048936 15.961225 15.961239 15.958876 15.959007 15.958332 15.957144 15.956598 15.956596 15.956785 15.956784 1.701921 1.719746 1.368482 1.428089 1.507114 1.416793 1.333988 1.475862 1.514482 1.196464 1.350632 1.437623 0.962014 1.087131 1.001397 1.173362 1.079782 1.152508 1.050520 1.004109 1.148204 1.116700 1.065996 1.065898 1.116607 1.171944 1.090954 1.340367 1.237346 1.132213 1.221918 1.271892 1.235406 1.089054 1.521093 1.630768 1.623095 1.163043 1.106168 0.983045 1.142334 1.077273 1.148028 1.046028 1.029843 1.063218 1.048956 1.111271 1.717005 0.965954 1.046000 1.209189 1.074039 1.361299 1.073821 1.146082 0.886970 0.974906 1.196422 1.136107 1.171041 1.439052 1.062801 1.274020 1.067219 1.012506 1.349786 1.300262 1.370210 1.720949 1.449757 1.607410 1.437500 1.425800 1.616461 1.631257 1.497659 1.508503 1.244809 1.458232 1.493351 1.239882 1.320511 1.182911 1.432483 1.490351 1.805650 2.159005 2.243763 1.951476 2.078515 2.117351 2.462755 2.317428 2.072927 2.633900 2.304051 2.234745 2.628769 1.684424 1.947852 2.131653 1.955909 2.014140 2.240159 2.466276 2.517936 2.522990 2.683420 3.060999 3.062388 2.743533 3.037546 3.064738 3.002459 3.019684 3.086267 2.629183 2.907945 2.930272 2.992465 2.648761 2.628205 2.567108 2.644943 2.587487 2.599813 2.623615 2.574129 2.583733 2.645797 2.654854 2.740313 2.569488 2.635553 2.607827 2.707026 2.598799 2.619811 2.769106 2.730799 3.125311 3.712704 3.341732 57.411393 57.413798 57.416423 57.404575 57.384972 57.392559 57.392983 57.381529 57.385327 57.373306 80.072587 80.072697 5.014438581707D+02 PT1043.700S 2017-04-28T22:25:33.000+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 31 32 33 34 35 36 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.255457 -0.254123 -0.396765 -0.402176 -0.384440 -0.381857 -0.024247 -0.025896 -0.730904 -0.726107 -0.730215 -0.726025 0.175800 0.211859 0.178193 0.214832 0.219058 0.177839 0.180595 0.219411 0.183056 0.182951 0.231331 0.231575 0.213778 0.233602 0.226182 0.203968 0.208406 0.230403 0.214002 0.233405 0.225468 0.203851 0.208421 0.230226 0.00000 -9.90894 -9.88801 -9.88792 -9.87901 -9.87894 -9.87301 -9.87298 -0.81379 -0.81208 -0.71496 -0.69002 -0.66595 -0.61630 -0.61099 -0.60388 -0.54472 -0.51945 -0.50529 -0.50051 -0.43245 -0.42478 -0.41303 -0.41086 -0.39241 -0.38816 -0.38634 -0.36720 -0.34296 -0.33636 -0.33277 -0.32958 -0.32424 -0.32361 -0.31527 -0.30782 -0.29694 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22.66264 22.68302 31.52746 31.53356 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 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 -13.96805 -13.96802 -9.92099 -9.92098 -9.90896 -9.90894 -9.88801 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15939 0.83096 0.83381 0.78448 0.89493 0.97932 1.16033 0.07704 0.20932 0.36907 1.15939 0.83096 0.83379 0.78435 0.89495 0.97452 1.16520 0.07700 0.20280 0.37565 1.17429 0.81422 0.72322 0.62219 0.85650 0.87945 0.92198 0.06896 0.14901 0.18103 1.17429 0.81422 0.72319 0.62235 0.85657 0.87919 0.92219 0.06908 0.14883 0.18106 1.17434 0.81425 0.73097 0.62244 0.81932 0.86906 0.93640 0.03076 0.12564 0.23845 1.17434 0.81425 0.73097 0.62241 0.81935 0.86934 0.93612 0.03069 0.12571 0.23807 1.17441 0.81422 0.73446 0.52825 0.80107 0.87039 0.89627 0.00406 0.05510 0.14169 1.17441 0.81422 0.73446 0.52823 0.80095 0.86980 0.89695 0.00427 0.05309 0.14372 1.17427 0.81432 0.72798 0.67352 0.91272 0.91116 0.87934 0.21672 0.21656 0.15359 1.17426 0.81429 0.72541 0.69599 0.89269 0.89367 0.91806 0.19241 0.18861 0.21920 1.17427 0.81432 0.72795 0.67374 0.91276 0.90990 0.88059 0.21676 0.21427 0.15618 1.17426 0.81429 0.72544 0.69584 0.89271 0.89299 0.91872 0.19246 0.18741 0.22011 0.51328 0.31268 0.51161 0.27411 0.51328 0.31274 0.51161 0.27420 0.51737 0.27460 0.51241 0.31754 0.51239 0.31771 0.51736 0.27446 0.51509 0.30987 0.51508 0.30981 0.50784 0.25223 0.50786 0.25222 0.51026 0.28670 0.50804 0.26862 0.51324 0.26938 0.51136 0.28524 0.51044 0.27872 0.50817 0.26537 0.51026 0.28660 0.50803 0.26860 0.51323 0.26915 0.51137 0.28532 0.51045 0.27884 0.50818 0.26535 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 36 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.298662 -0.298606 -0.390829 -0.390983 -0.361636 -0.361255 -0.019925 -0.020110 -0.680175 -0.714587 -0.680740 -0.714235 0.174045 0.214281 0.173977 0.214191 0.208037 0.170048 0.169897 0.208180 0.175043 0.175107 0.239935 0.239927 0.203033 0.223338 0.217382 0.203407 0.210837 0.226461 0.203144 0.223374 0.217615 0.203309 0.210703 0.226473 0.00000 -1.32994611e-03 -7.86037335e-03 7.50434197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0034 -0.0200 1.9074 1.9075 -76.4659 -79.1215 -78.5849 2.3151 0.0170 -0.0040 1.5916 -1.0641 -0.5275 2.3151 0.0170 -0.0040 -0.0011 -0.3403 6.3093 0.1818 -0.2701 20.7942 -0.1459 -0.0360 4.3225 -7.9557 -7063.2183 -389.5964 -294.6598 1.6679 0.9872 -70.0812 -0.6437 -0.1528 -0.2924 -1290.4951 -1276.4422 -108.2113 -0.1806 0.4185 -36.4136 0 -504.2395828 3.425E-9 2.899E-5 1.1833019,-0.7911284,-0.3921735,1.72121,0.0126526,-0.0029622 C01 [X(C10H24N2)] -0.0013299 -0.0078604 0.7504342 @ 0.000022356 0.000037898 -0.000014867 0.000016505 -0.000041030 -0.000037912 -0.000034206 0.000088580 -0.000019149 0.000023599 -0.000115682 -0.000012695 -0.000003576 -0.000004837 -0.000015803 0.000023577 0.000067657 -0.000007326 -0.000020896 -0.000021913 -0.000088097 -0.000014621 0.000036936 -0.000079913 0.000026992 -0.000000096 0.000066072 0.000043529 0.000009327 0.000055352 -0.000057995 -0.000004103 0.000073209 -0.000027102 -0.000031173 0.000048074 0.000008618 -0.000006912 -0.000002275 -0.000003953 -0.000028803 0.000021276 -0.000009090 0.000011391 -0.000002866 0.000008393 0.000027251 0.000017774 -0.000019040 -0.000006000 0.000011351 0.000024807 -0.000003302 0.000007906 -0.000021868 -0.000007116 0.000000801 0.000020806 -0.000000793 0.000008180 -0.000011217 -0.000000415 0.000031566 0.000007245 0.000005589 0.000034327 -0.000007681 0.000007236 0.000027052 0.000012234 -0.000004038 0.000035852 0.000002106 0.000003042 -0.000011877 -0.000020860 -0.000006171 -0.000022297 -0.000015987 0.000016329 -0.000002578 0.000004081 -0.000025604 -0.000011597 0.000001669 0.000004588 -0.000020525 0.000020873 -0.000000875 -0.000011992 -0.000006042 -0.000012449 -0.000004168 0.000027179 0.000001081 -0.000026025 0.000007474 -0.000012261 -0.000004837 -0.000002783 0.000024292 -0.000012168 -0.000006023 -0.000003162 -0.000018765 -0.000019101 -0.000004464 -0.000011061 148.12040000000002 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s7;s7;s8;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000026326 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s7;s7;s8;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14799.inp" -scrdir="/scratch/" chk=000026326-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 000026326 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000119 0.000030 0.022739 0.007652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.2476095295 168 384 168 49 49 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 36 36 36 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 0 148.12040000000002 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s7;s7;s8;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.321642 0.000000 2.487738 3.871243 0.000000 3.871186 2.487390 1.544229 0.000000 1.480088 5.057300 1.541420 2.569970 0.000000 5.058097 1.480074 2.570406 1.541374 3.946977 0.000000 1.487611 7.572194 3.859658 5.085607 2.519469 6.404403 0.000000 7.573123 1.487593 5.086303 3.859435 6.404107 2.519934 8.893956 0.000000 2.494548 7.986319 4.521571 5.553654 3.121152 6.935905 1.544998 9.367275 0.000000 2.461353 8.761711 4.921030 6.308769 3.826299 7.482757 1.542551 9.994147 2.541020 0.000000 7.987401 2.494759 5.553385 4.522232 6.936667 3.119179 9.367708 1.545043 9.723080 10.402849 0.000000 8.761639 2.461062 6.309052 4.920187 7.481360 3.826823 9.992814 1.542494 10.400854 11.185343 2.541020 0.000000 2.723694 4.173737 1.111633 2.181843 2.178302 2.807068 4.104521 5.213929 5.074141 4.928143 5.778320 6.484785 0.000000 2.703663 4.176940 1.107540 2.187620 2.164649 2.810168 4.135708 5.257995 4.626889 5.047517 5.411368 6.593556 1.778983 0.000000 4.172882 2.723653 2.181750 1.111652 2.806382 2.178103 5.213366 4.102678 5.781266 6.482744 5.073645 4.927280 2.532511 3.102142 0.000000 4.176707 2.702632 2.187488 1.107567 2.809286 2.164663 5.255638 4.136137 5.410208 6.592864 4.631369 5.044932 3.102119 2.550249 1.778984 0.000000 2.114404 5.181153 2.168775 2.806748 1.106845 4.233620 2.816282 6.586652 2.823652 4.244945 7.011324 7.583742 3.087365 2.496497 3.154251 2.591520 0.000000 2.172031 5.160857 2.184699 2.783421 1.121984 4.229283 2.783680 6.542183 3.506381 4.133767 7.298386 7.468361 2.552254 3.092960 2.554683 3.105232 1.786793 0.000000 5.162494 2.172136 2.784595 2.184640 4.230019 1.122025 6.544383 2.782559 7.299222 7.470888 3.499550 4.135464 2.556232 3.107258 2.551428 3.092995 4.765932 4.434827 0.000000 5.182163 2.114545 2.806779 2.168854 4.233652 1.106852 6.586537 2.819288 7.008380 7.586115 2.823907 4.245852 3.154031 2.592058 3.087332 2.497261 4.403982 4.765295 1.786802 0.000000 2.159026 7.644555 4.156966 5.194717 2.741930 6.586181 1.122047 9.000290 2.168216 2.171899 9.644392 9.988270 4.320812 4.687003 5.080579 5.411530 3.121596 2.530342 6.687637 6.943659 0.000000 7.646859 2.159108 5.196951 4.156732 6.586373 2.744540 9.001742 1.122058 9.645381 9.991109 2.168036 2.172016 5.082595 5.417439 4.316374 4.687511 6.944369 6.684452 2.531356 3.129327 9.083859 0.000000 1.031204 6.427787 2.618011 4.085939 2.076776 5.085336 2.084117 7.570715 3.380517 2.537590 8.025302 8.815498 2.413337 2.879569 4.334627 4.626608 2.971729 2.568632 4.963613 5.247454 2.572040 7.492721 0.000000 6.425405 1.031184 4.084471 2.615284 5.081906 2.076689 7.567397 2.084101 8.022598 8.812605 3.381191 2.538916 4.335514 4.625193 2.411199 2.874145 5.242950 4.959410 2.570651 2.971385 7.487954 2.570475 6.532559 0.000000 3.453268 9.003798 5.574488 6.572736 4.123268 7.989838 2.191425 10.406166 1.105667 2.769030 10.799942 11.394961 6.073419 5.724733 6.710264 6.413636 3.839018 4.335156 8.338643 8.098902 2.511805 10.683807 4.229772 8.982327 0.000000 2.725499 8.130072 4.653060 5.762322 3.481381 7.019169 2.181314 9.449370 1.104974 2.806273 9.630814 10.564281 5.253135 4.490886 6.183822 5.568566 3.103325 4.141482 7.415592 6.916538 3.090312 9.750954 3.590309 8.302658 1.799008 0.000000 2.798459 7.392836 4.281374 5.044922 2.861357 6.492069 2.208753 8.821118 1.104825 3.514524 9.217086 9.748351 5.001330 4.477565 5.225108 4.741172 2.258583 3.148205 6.984364 6.619147 2.517468 9.195908 3.786852 7.379401 1.784307 1.790014 0.000000 2.727915 8.755849 4.960573 6.374676 4.061955 7.442491 2.202226 9.913322 3.514068 1.107640 10.392526 11.124421 4.718882 5.176359 6.474570 6.833471 4.721100 4.252736 7.266315 7.612856 2.528843 9.787806 2.370917 8.778042 3.789209 3.824593 4.378879 0.000000 3.431054 9.696379 5.902507 7.220860 4.679955 8.467396 2.193037 10.971579 2.786344 1.104573 11.416498 12.112246 5.947456 6.073081 7.318813 7.440350 4.983369 4.851955 8.485134 8.605070 2.508742 10.992633 3.588284 9.690659 2.555893 3.165693 3.795102 1.787490 0.000000 2.711315 8.935132 5.073904 6.532822 4.158501 7.597254 2.183251 10.111150 2.797532 1.105245 10.358297 11.380697 5.131776 4.956295 6.881182 6.770722 4.479992 4.713618 7.613543 7.539746 3.095662 10.126857 2.807446 9.109834 3.126131 2.609098 3.825604 1.792196 1.795115 0.000000 9.006435 3.453328 6.573909 5.575563 7.991478 4.122815 10.407997 2.191398 10.800899 11.398846 1.105676 2.767733 6.709070 6.417072 6.072503 5.728988 8.102444 8.338042 4.330489 3.841791 10.684039 2.512583 8.986936 4.230014 11.882141 10.692495 10.313893 11.342925 12.428423 11.336318 0.000000 8.127333 2.724577 5.758269 4.651681 7.017145 3.475907 9.445975 2.181434 9.626912 10.562297 1.104979 2.807661 6.177577 5.563537 5.253214 4.493362 6.916608 7.413630 4.132538 3.095999 9.746391 3.090225 8.301527 3.591471 10.687549 9.502889 9.039748 10.664991 11.539963 10.496213 1.799005 0.000000 7.396676 2.800397 5.046780 4.284683 6.495919 2.860711 8.824695 2.209038 9.220740 9.753271 1.104850 3.514605 5.221751 4.745772 5.002058 4.487140 6.626752 6.985867 3.138962 2.262679 9.198044 2.516415 7.383895 3.788132 10.317017 9.047171 8.817794 9.728343 10.797093 9.627590 1.784161 1.790012 0.000000 8.754790 2.726664 6.374722 4.958227 7.439426 4.063092 9.910747 2.202015 10.389160 11.123119 3.513985 1.107627 6.478230 6.834042 4.716201 5.170057 7.607508 7.261894 4.257565 4.722534 9.783699 2.529436 8.780525 2.370596 11.337353 10.665526 9.722382 11.014746 12.008474 11.423087 3.788540 3.825253 4.378906 0.000000 9.696858 3.430890 7.221489 5.901809 8.466328 4.680666 10.970797 2.193098 11.415097 12.112963 2.787123 1.104570 7.320477 7.442330 5.945577 6.071636 8.603588 8.482198 4.852793 4.985740 10.990169 2.508394 9.693966 3.588916 12.425209 11.542672 10.792576 12.010509 13.066002 12.275164 2.555365 3.168784 3.795031 1.787508 0.000000 8.934375 2.711395 6.532294 5.073649 7.596046 4.157808 10.109149 2.183009 10.355564 11.379905 2.796718 1.105214 6.882487 6.768715 5.134016 4.954053 7.537363 7.612737 4.714159 4.477280 10.123527 3.095594 9.111952 2.811024 11.331585 10.497465 9.622012 11.423610 12.273546 11.557222 3.123086 2.609783 3.825640 1.792208 1.795203 0.000000 C10H24N2 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 0 148.12040000000002 AuxInfo=1/0/N:9,10,11,12,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s7;s7;s8;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2570779 0.1935765 0.1914545 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= 7260 NPrTT= 35304 LenC2= 6240 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.01D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 162 162 162 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.884218302162 -503.993095981164 -0.108877679002 -504.233973184018 -0.240877202853 -504.235501140732 -0.001527956715 -504.239414617050 -0.003913476318 -504.239427585602 -0.000012968552 -504.239429902190 -0.000002316588 -504.239590216163 -0.000160313973 -504.239590396082 -0.000000179919 -504.239590389291 0.000000006791 -504.239590406835 -0.000000017544 -504.239590407069 -0.000000000234 -504.239590407118 -0.000000000049 -504.239590407107 0.000000000011 -504.239590407 14 5.014438458646e+02 -2.580688418298e+03 8.697573724964e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 402653184 MDV= 301777281 LenX= 301777281 LenY= 301748616 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= 14196 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103194006. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.83D-15 1.00D-09 XBig12= 1.10D+02 3.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 5.27D+00 3.58D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 9.55D-03 1.21D-02. 108 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 1.26D-06 1.30D-04. 37 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 3.08D-11 6.00D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 1.13D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.514 0.451 112.916 0.011 0.004 106.135 197.472 -1.325 185.980 0.030 0.002 175.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1249S 2017-04-28T22:31:04.000+02:00 -13.96805 -13.96802 -9.92099 -9.92098 -9.90896 -9.90894 -9.88801 -9.88792 -9.87901 -9.87894 -9.87300 -9.87298 -0.81379 -0.81208 -0.71496 -0.69002 -0.66595 -0.61630 -0.61099 -0.60389 -0.54472 -0.51945 -0.50529 -0.50051 -0.43245 -0.42478 -0.41303 -0.41086 -0.39242 -0.38816 -0.38634 -0.36720 -0.34296 -0.33636 -0.33277 -0.32958 -0.32424 -0.32361 -0.31527 -0.30782 -0.29694 -0.29201 -0.28737 -0.28671 -0.28234 -0.27329 -0.27029 -0.15956 -0.15937 0.07175 0.07382 0.08775 0.09938 0.10526 0.11244 0.11330 0.11966 0.12191 0.12212 0.13694 0.13796 0.14603 0.15344 0.15729 0.16360 0.16654 0.16962 0.17350 0.17476 0.18244 0.18980 0.19298 0.19803 0.20003 0.20636 0.21402 0.21607 0.21910 0.22442 0.23454 0.23815 0.24143 0.25112 0.25417 0.28069 0.28798 0.28866 0.29480 0.29839 0.30568 0.31715 0.32152 0.33122 0.34532 0.34539 0.34873 0.34916 0.37412 0.38591 0.39395 0.39849 0.40357 0.41129 0.42163 0.42473 0.43995 0.47888 0.48707 0.49343 0.49870 0.50507 0.55360 0.57961 0.60890 0.62958 0.71301 0.73645 0.76523 0.79911 0.82471 0.84475 0.85818 0.90062 0.92134 0.94756 0.94995 0.98106 0.98199 0.98406 0.99961 1.01676 1.03154 1.03300 1.05004 1.05926 1.06866 1.07280 1.08748 1.09154 1.10748 1.12530 1.13472 1.14268 1.14760 1.15848 1.18060 1.20402 1.21289 1.24311 1.27414 1.28880 1.31641 1.31696 1.40470 1.53700 1.57755 22.48459 22.51982 22.54986 22.60093 22.63680 22.64251 22.64810 22.65349 22.66264 22.68302 31.52746 31.53356 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 36 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.298669 -0.298620 -0.390838 -0.390993 -0.361621 -0.361242 -0.019943 -0.020107 -0.680144 -0.714587 -0.680709 -0.714262 0.174047 0.214282 0.173979 0.214193 0.208036 0.170045 0.169893 0.208179 0.175045 0.175107 0.239936 0.239930 0.203027 0.223330 0.217375 0.203410 0.210839 0.226463 0.203135 0.223367 0.217609 0.203315 0.210711 0.226483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.058733 -0.058691 -0.002508 -0.002821 0.016459 0.016830 0.155102 0.155000 -0.036413 -0.073875 -0.036598 -0.073753 0.00000 1.54421208e-03 1.21646803e-04 -7.50496587e-01 1.62514369e+02 4.50949769e-01 1.12916433e+02 1.14339598e-02 4.14542545e-03 1.06134682e+02 -3.2810 -0.0007 -0.0004 0.0004 4.7871 12.3837 18.1546 25.9617 47.3826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0068 25.9518 47.3749 66.8479 82.7553 113.8540 120.6065 129.1591 150.4179 191.3712 198.8717 199.2519 229.4253 239.7322 246.5575 335.4387 349.4950 386.3415 418.5338 448.0165 458.6243 504.1798 509.5669 656.2350 662.0791 748.3549 807.4146 818.2766 827.4880 918.6058 918.7982 925.0339 946.9675 947.1011 959.1690 960.0849 1021.0932 1051.6674 1075.4925 1091.3132 1093.6287 1105.1032 1134.5554 1157.1314 1161.9935 1163.4624 1181.6144 1193.0053 1199.1182 1245.3751 1248.9022 1280.1599 1282.9335 1302.8906 1317.8643 1335.5491 1337.5083 1338.7596 1368.3575 1371.1498 1378.4797 1380.4278 1388.6005 1388.8287 1449.6698 1450.1336 1465.6193 1465.6308 1469.4104 1469.6305 1470.4293 1476.4267 1479.0019 1479.1767 1488.0217 1488.6915 1496.6989 1499.9934 2829.2861 2829.4588 2836.9878 2837.6564 2955.3551 2957.4618 2972.5306 2972.6920 2981.1670 2981.2238 3006.7675 3008.0584 3022.1169 3047.5924 3064.3007 3064.4970 3076.5694 3076.7720 3083.7398 3083.7606 3090.0208 3090.1552 3410.6194 3410.8430 2.4312 3.3021 3.5256 2.9140 1.6952 2.0418 2.3087 2.7590 1.7421 2.7879 1.2653 1.2397 1.6392 1.1132 1.6121 2.4069 2.9079 2.2174 2.3680 2.7128 2.1699 2.7226 2.4886 1.4361 1.4785 1.0754 1.1701 2.4975 2.4641 1.1706 1.1683 1.4006 1.4083 1.4060 1.9254 1.7030 4.1148 3.2497 2.5070 2.3715 2.4267 1.6384 1.7024 2.1824 1.9625 1.9309 2.0512 2.1189 1.8086 1.2504 1.2930 1.0520 1.1555 1.2419 1.3594 1.4827 1.3694 1.3643 1.2984 1.3142 1.3564 1.4909 1.2161 1.2166 1.1308 1.1262 1.0663 1.0669 1.0799 1.0782 1.0675 1.0862 1.1044 1.1008 1.0573 1.0583 1.0866 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