Gaussian 09 GINC-KIMIK2033 CBGUSER 000078849 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.107 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:32CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16295.inp" -scrdir="/scratch/" chk=000078849.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078849 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 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 5 6 4 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.6225 1.5681 1.5511 1.5506 1.5682 1.551 1.5507 1.5276 1.0951 1.095 1.5276 1.0951 1.095 1.0933 1.0941 1.0959 1.0929 1.0936 1.0958 1.0941 1.0934 1.0959 1.0936 1.0929 1.0959 1.093 1.0932 1.0956 1.0932 1.093 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 7 1 1 1 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 6 5 6 6 4 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 110.8358 110.8259 111.3226 108.3466 108.7699 106.5933 110.8288 110.8301 111.3172 108.3626 108.7582 106.5979 116.828 109.7653 109.8332 106.6318 106.541 106.7364 116.8237 109.7696 109.8346 106.6274 106.536 106.7454 112.1246 111.9714 111.4493 108.3228 105.8884 106.7445 112.4457 112.018 111.4041 108.4872 105.3305 106.7747 111.971 112.1162 111.4533 108.3226 106.7455 105.8929 112.0182 112.4448 111.3982 108.4899 106.7755 105.334 111.9909 111.9034 109.4935 108.9358 107.2169 107.0745 111.9103 111.9968 109.49 108.9338 107.0726 107.2107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 7 8 4 7 8 4 7 8 9 11 12 9 11 12 9 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 13 14 10 13 14 10 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 60.6939 -59.6622 -178.1221 -59.6439 180.0 61.5401 -178.0988 61.5451 -56.9149 178.195 56.691 -60.3673 -60.0029 178.4931 61.4348 55.4943 -66.0097 176.932 -53.9295 68.0732 -172.4353 -175.7376 -53.7349 65.7566 67.3551 -170.6422 -51.1507 57.0282 -65.4603 175.0091 179.435 56.9465 -62.5841 -63.9394 173.5721 54.0414 178.1839 56.6854 -60.3872 -60.0027 178.4987 61.4262 55.5022 -65.9963 176.9312 68.0553 -53.9408 -172.4494 -53.7573 -175.7534 65.738 -170.6613 67.3426 -51.166 -65.4633 57.0282 175.0089 56.9233 179.4149 -62.6044 173.5641 -63.9443 54.0364 59.7058 -62.9486 178.4945 -177.1615 60.1841 -58.3727 -63.4436 173.902 55.3451 -62.9613 59.6999 178.4822 60.1706 -177.1682 -58.3858 173.8944 -63.4444 55.338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26382 LenC2= 5346 LenP2D= 18644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00230 0.00231 0.00260 0.00358 0.00380 0.00432 0.00468 0.01397 0.03233 0.03578 0.04540 0.04661 0.04717 0.04735 0.05099 0.05182 0.05242 0.05252 0.05307 0.05340 0.05341 0.05455 0.05461 0.05470 0.05599 0.05604 0.05644 0.06306 0.06407 0.07811 0.08949 0.10465 0.12445 0.12629 0.14109 0.14246 0.15003 0.15430 0.15656 0.15772 0.15952 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16096 0.16174 0.16499 0.16900 0.18074 0.19971 0.22087 0.23850 0.26167 0.27578 0.27816 0.27970 0.28968 0.29478 0.29658 0.32513 0.32944 0.33412 0.34108 0.34142 0.34167 0.34172 0.34187 0.34241 0.34274 0.34290 0.34365 0.34384 0.34403 0.34431 0.34457 0.34481 0.34530 0.34585 0.34719 0.34852 0.35487 0.36572 0.37332 RFO step: Lambda=-1.06582439D-07. 1 2 3 0.00119488 0.00000112 0.00000000 0.00000075 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.04544 2.96720 2.94348 2.94188 2.96720 2.94343 2.94194 2.92202 2.09250 2.09436 2.92201 2.09248 2.09437 2.08881 2.08791 2.08839 2.08670 2.08963 2.08886 2.08790 2.08881 2.08840 2.08963 2.08671 2.08884 2.08722 2.08919 2.09047 2.08917 2.08723 2.09046 1.92038 1.93176 1.92928 1.91131 1.89322 1.87697 1.92058 1.93141 1.92940 1.91111 1.89342 1.87702 2.03051 1.89354 1.90845 1.88834 1.88175 1.85336 2.03048 1.89366 1.90834 1.88843 1.88166 1.85340 1.94624 1.95734 1.92806 1.88392 1.86887 1.87567 1.94699 1.95760 1.92646 1.88489 1.86948 1.87467 1.95720 1.94626 1.92808 1.88391 1.87575 1.86890 1.95760 1.94698 1.92649 1.88487 1.87470 1.86945 1.95422 1.95804 1.92027 1.88163 1.87459 1.87122 1.95804 1.95420 1.92028 1.88163 1.87121 1.87461 1.28740 -0.82706 -2.90469 -0.82742 -2.94188 1.26368 -2.90513 1.26359 -0.81404 -2.95623 1.19407 -0.82013 -0.82921 -2.96210 1.30689 1.21454 -0.91835 -2.93255 -0.86264 1.25254 -2.93872 -2.98281 -0.86764 1.22429 1.24643 -2.92158 -0.82965 1.19945 -0.91770 -3.00745 -2.97682 1.18921 -0.90053 -0.91118 -3.02833 1.16511 -2.95342 1.19669 -0.81756 -0.82685 -2.95992 1.30901 1.21696 -0.91611 -2.93036 1.25131 -0.86376 -2.93992 -0.86875 -2.98382 1.22320 -2.92285 1.24526 -0.83089 -0.91869 1.19843 -3.00849 1.18866 -2.97740 -0.90114 -3.02898 -0.91186 1.16440 1.11246 -1.00600 -3.08748 -3.03511 1.12962 -0.95186 -1.03757 3.12716 1.04568 -1.00658 1.11186 -3.08805 1.12924 -3.03551 -0.95224 3.12682 -1.03793 1.04534 0.00004 -0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00012 -0.00010 0.00003 0.00009 -0.00009 0.00008 0.00005 0.00005 0.00002 -0.00001 0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 -0.00012 0.00010 -0.00012 0.00011 -0.00005 -0.00014 0.00020 0.00000 0.00007 -0.00007 -0.00006 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0.00012 0.00001 -0.00009 0.00006 0.00000 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00013 -0.00008 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 -0.00005 0.00000 -0.00004 0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00049 -0.00054 -0.00067 -0.00017 -0.00022 -0.00035 -0.00016 -0.00021 -0.00034 0.00105 0.00102 0.00093 0.00077 0.00074 0.00065 0.00072 0.00069 0.00060 0.00000 -0.00005 0.00001 0.00009 0.00004 0.00010 0.00007 0.00002 0.00008 -0.00090 -0.00091 -0.00087 -0.00056 -0.00057 -0.00053 -0.00078 -0.00078 -0.00074 -0.00205 -0.00187 -0.00188 -0.00188 -0.00170 -0.00171 -0.00196 -0.00178 -0.00179 0.00117 0.00114 0.00121 0.00115 0.00112 0.00119 0.00130 0.00127 0.00134 0.00001 0.00003 0.00011 -0.00014 -0.00012 -0.00004 -0.00023 -0.00021 -0.00013 -0.00049 -0.00047 -0.00049 -0.00044 -0.00041 -0.00044 -0.00037 -0.00034 -0.00037 0.00009 0.00006 0.00006 -0.00010 -0.00012 -0.00013 -0.00006 -0.00008 -0.00009 3.04547 2.96712 2.94343 2.94191 2.96711 2.94344 2.94191 2.92205 2.09251 2.09436 2.92204 2.09250 2.09437 2.08881 2.08792 2.08842 2.08673 2.08960 2.08886 2.08790 2.08881 2.08842 2.08961 2.08674 2.08886 2.08725 2.08919 2.09048 2.08920 2.08724 2.09047 1.92053 1.93158 1.92942 1.91107 1.89333 1.87699 1.92051 1.93159 1.92942 1.91109 1.89330 1.87702 2.03040 1.89362 1.90842 1.88838 1.88174 1.85341 2.03041 1.89359 1.90841 1.88837 1.88178 1.85341 1.94615 1.95740 1.92806 1.88389 1.86890 1.87569 1.94702 1.95761 1.92645 1.88487 1.86950 1.87464 1.95733 1.94618 1.92806 1.88390 1.87572 1.86890 1.95757 1.94704 1.92644 1.88487 1.87466 1.86951 1.95423 1.95803 1.92026 1.88162 1.87458 1.87125 1.95801 1.95421 1.92027 1.88162 1.87125 1.87461 1.28692 -0.82760 -2.90536 -0.82758 -2.94209 1.26333 -2.90530 1.26337 -0.81438 -2.95518 1.19509 -0.81920 -0.82844 -2.96136 1.30754 1.21526 -0.91766 -2.93195 -0.86264 1.25249 -2.93871 -2.98272 -0.86760 1.22439 1.24650 -2.92156 -0.82957 1.19855 -0.91861 -3.00831 -2.97738 1.18864 -0.90106 -0.91195 -3.02911 1.16437 -2.95547 1.19482 -0.81944 -0.82873 -2.96162 1.30730 1.21500 -0.91789 -2.93215 1.25248 -0.86263 -2.93872 -0.86760 -2.98270 1.22439 -2.92154 1.24654 -0.82955 -0.91868 1.19846 -3.00838 1.18852 -2.97752 -0.90118 -3.02921 -0.91207 1.16428 1.11197 -1.00647 -3.08797 -3.03555 1.12921 -0.95230 -1.03794 3.12681 1.04531 -1.00649 1.11192 -3.08800 1.12915 -3.03563 -0.95236 3.12676 -1.03802 1.04525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000015 0.005835 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.475347e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 5 6 4 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.6116 1.5702 1.5576 1.5568 1.5702 1.5576 1.5568 1.5463 1.1073 1.1083 1.5463 1.1073 1.1083 1.1054 1.1049 1.1051 1.1042 1.1058 1.1054 1.1049 1.1054 1.1051 1.1058 1.1042 1.1054 1.1045 1.1056 1.1062 1.1055 1.1045 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 1 4 4 7 1 1 1 9 9 11 2 2 2 10 10 13 1 1 1 15 15 16 1 1 1 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 4 4 4 30 30 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 6 5 6 6 4 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 110.0298 110.6818 110.5398 109.51 108.4734 107.5425 110.041 110.6615 110.5462 109.4984 108.4849 107.5454 116.3397 108.4921 109.3459 108.194 107.8165 106.1898 116.3377 108.4989 109.3398 108.1989 107.8111 106.1921 111.5111 112.1472 110.4694 107.9405 107.0782 107.4682 111.5544 112.1622 110.3782 107.996 107.1132 107.4108 112.1392 111.5123 110.4708 107.9398 107.4727 107.0802 112.1622 111.5538 110.38 107.995 107.4124 107.1114 111.9688 112.1874 110.0231 107.8094 107.4058 107.2128 112.1873 111.9673 110.0239 107.8092 107.2124 107.4073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 7 8 4 7 8 4 7 8 9 11 12 9 11 12 9 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 13 14 10 13 14 10 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 73.7627 -47.387 -166.4264 -47.4074 -168.5572 72.4035 -166.452 72.3983 -46.6411 -169.3794 68.4152 -46.9899 -47.5101 -169.7156 74.8793 69.5879 -52.6175 -168.0226 -49.4254 71.7652 -168.3763 -170.9025 -49.712 70.1466 71.4153 -167.3941 -47.5355 68.7234 -52.5804 -172.314 -170.5593 68.1369 -51.5966 -52.2066 -173.5104 66.756 -169.2188 68.5654 -46.8429 -47.3751 -169.5909 75.0009 69.7266 -52.4892 -167.8975 71.6949 -49.49 -168.4451 -49.7756 -170.9604 70.0844 -167.4668 71.3484 -47.6068 -52.6371 68.6649 -172.3739 68.1054 -170.5926 -51.6314 -173.548 -52.2459 66.7153 63.7392 -57.6394 -176.8993 -173.899 64.7225 -54.5374 -59.4485 179.1729 59.913 -57.6725 63.7047 -176.9325 64.7007 -173.9221 -54.5592 179.1536 -59.4692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:32CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622457 0.000000 1.568089 2.627002 0.000000 2.626961 1.568174 3.112699 0.000000 1.551132 2.613018 2.529057 3.092516 0.000000 1.550612 2.620372 2.535361 3.999457 2.486794 0.000000 2.613015 1.551048 3.092841 2.529312 3.979334 3.112611 0.000000 2.620370 1.550712 3.999496 2.535326 3.112469 3.075358 2.486881 0.000000 2.637134 4.040345 1.527564 4.548218 3.091623 3.056820 4.508075 5.252475 0.000000 4.040341 2.637193 4.548356 1.527620 4.507749 5.252505 3.091935 3.056723 6.024790 0.000000 2.195376 2.823639 1.095134 3.425480 3.486001 2.815668 2.691160 4.256662 2.119056 4.664563 0.000000 2.196128 2.854731 1.094972 2.739906 2.769968 3.490410 3.449829 4.297342 2.117740 4.138986 1.757531 0.000000 2.823574 2.195460 3.425354 1.095071 2.690756 4.256454 3.486151 2.815504 4.664249 2.119002 4.021319 2.953853 0.000000 2.854863 2.196237 2.740111 1.094995 3.449712 4.297504 2.770260 3.490454 4.139072 2.117738 2.954080 2.103412 1.757601 0.000000 2.208749 2.822576 3.504506 3.380963 1.093261 2.804007 4.272155 2.731689 4.125819 4.581267 4.357732 3.762806 2.877071 4.017600 0.000000 2.207457 2.935619 2.735055 2.823811 1.094067 3.462496 4.346817 3.594549 3.343532 4.213780 3.749078 2.526002 2.165902 3.044244 1.773200 0.000000 2.202287 3.577810 2.826496 4.131175 1.095851 2.661126 4.801176 4.065047 2.807657 5.581517 3.827522 3.200337 3.722661 4.349175 1.747019 1.757472 0.000000 2.211988 2.861030 3.512388 4.307549 2.779026 1.092896 3.457885 2.718629 4.082995 5.399793 3.816687 4.364330 4.481520 4.839334 2.653722 3.825039 3.023707 0.000000 2.207222 2.923135 2.768976 4.365782 3.465555 1.093601 2.829917 3.500110 3.328381 5.493033 2.608140 3.793334 4.852940 4.547333 3.835364 4.344456 3.668819 1.774362 0.000000 2.201230 3.584897 2.806728 4.816523 2.682972 1.095813 4.135269 4.056457 2.739536 6.172657 3.225680 3.793118 4.929484 5.008021 3.099896 3.669327 2.388700 1.740256 1.757412 0.000000 2.935466 2.207372 2.824028 2.735522 4.346739 3.594450 1.094060 3.462598 4.213966 3.344205 2.166082 3.044404 3.749436 2.526538 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17445 0.81400 0.72328 0.53125 0.83907 0.84933 0.84831 -0.03348 -0.07597 -0.08351 1.17445 0.81400 0.72328 0.53129 0.83905 0.84930 0.84833 -0.03343 -0.07585 -0.08362 1.17427 0.81416 0.72350 0.63227 0.86547 0.88763 0.91612 0.07121 0.15681 0.19673 1.17427 0.81416 0.72350 0.63229 0.86543 0.88759 0.91617 0.07121 0.15679 0.19673 1.17422 0.81422 0.72243 0.72818 0.92210 0.92463 0.87563 0.24776 0.25516 0.15349 1.17422 0.81421 0.72215 0.73044 0.91266 0.89231 0.91815 0.23182 0.18529 0.24113 1.17422 0.81422 0.72243 0.72822 0.92207 0.92460 0.87564 0.24775 0.25514 0.15347 1.17422 0.81421 0.72215 0.73045 0.91261 0.89232 0.91812 0.23183 0.18535 0.24105 1.17420 0.81431 0.72316 0.69304 0.87766 0.92285 0.92557 0.14176 0.23415 0.24629 1.17420 0.81431 0.72316 0.69306 0.87765 0.92282 0.92558 0.14177 0.23416 0.24632 0.52187 0.26283 0.52199 0.26851 0.52189 0.26276 0.52198 0.26855 0.51745 0.25667 0.51779 0.26200 0.51597 0.26701 0.51756 0.25905 0.51775 0.26436 0.51608 0.26104 0.51779 0.26200 0.51739 0.25681 0.51595 0.26706 0.51777 0.26433 0.51757 0.25904 0.51604 0.26112 0.51755 0.25683 0.51762 0.25681 0.51528 0.26986 0.51762 0.25679 0.51757 0.25681 0.51526 0.26991 0.0001 -0.1260 0.0001 0.1260 -68.2109 -67.0538 -67.4808 0.0006 -0.2261 0.0005 -0.6290 0.5280 0.1010 0.0006 -0.2261 0.0005 0.0004 -3.5007 -0.0004 0.0021 1.1689 -0.0017 0.0007 -0.7845 -0.0013 0.6258 -1505.4700 -568.1750 -461.3214 0.0064 2.3649 0.0106 -0.0023 -6.3911 0.0050 -343.6927 -319.1355 -169.0309 0.0021 -3.3087 0.0022 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 0 120.107 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:32CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611575 0.000000 1.570177 2.606921 0.000000 2.607097 1.570172 3.218331 0.000000 1.557624 2.607006 2.554461 2.945964 0.000000 1.556778 2.604082 2.537343 3.968625 2.512275 0.000000 2.606664 1.557596 2.945070 2.554250 3.970123 3.208455 0.000000 2.604205 1.556805 3.968543 2.537545 3.209037 2.940188 2.512321 0.000000 2.647808 4.027809 1.546267 4.532606 3.005997 3.198930 4.467875 5.245101 0.000000 4.027643 2.647771 4.530993 1.546262 4.469285 5.245027 3.004502 3.200579 5.928424 0.000000 2.189633 2.888414 1.107303 3.745394 3.500535 2.689019 2.635641 4.203933 2.164781 4.835442 0.000000 2.201524 2.724439 1.108286 2.783223 2.913336 3.493199 3.029688 4.239597 2.160538 3.970860 1.771654 0.000000 2.890059 2.189709 3.747393 1.107291 2.638635 4.205217 3.500247 2.688346 4.839917 2.164830 4.469605 3.398712 0.000000 2.723487 2.201446 2.782615 1.108291 3.028421 4.238742 2.914102 3.493111 3.971812 2.160466 3.396801 2.031939 1.771676 0.000000 2.215998 2.779450 3.527111 3.091253 1.105352 2.864150 4.286039 2.825978 4.086838 4.467176 4.368755 3.853993 2.509683 3.501505 0.000000 2.223626 2.970411 2.742567 2.725183 1.104873 3.490786 4.300633 3.796869 3.132745 4.211388 3.804008 2.686494 2.317598 2.530059 1.787435 0.000000 2.202602 3.566467 2.883583 4.026923 1.105127 2.650344 4.796699 4.101744 2.766986 5.561141 3.812047 3.439775 3.719865 3.990100 1.777806 1.781880 0.000000 2.214949 2.932172 3.513090 4.259948 2.702855 1.104236 3.753965 2.680378 4.139145 5.470196 3.754943 4.371459 4.287063 4.744795 2.617228 3.780934 2.842999 0.000000 2.223754 2.810033 2.870334 4.324818 3.499594 1.105783 2.851855 3.128588 3.699780 5.393112 2.574020 3.805096 4.778778 4.618685 3.839540 4.389502 3.722443 1.787899 0.000000 2.200875 3.568784 2.706325 4.793887 2.806877 1.105376 4.131515 4.011426 2.790999 6.164741 2.898846 3.774441 4.968099 4.881934 3.329125 3.752121 2.497979 1.777510 1.782159 0.000000 2.969293 2.223499 2.723134 2.742635 4.299967 3.795377 1.104871 3.490887 4.208924 3.131068 2.312799 2.530729 3.804259 2.687763 4.822824 4.418926 5.083626 4.531790 3.473161 4.541872 0.000000 2.779496 2.215988 3.091136 3.527028 4.286164 2.825504 1.105352 2.863625 4.465612 4.085397 2.508303 3.503514 4.368702 3.854872 4.622877 4.823516 4.930293 3.420401 2.130729 3.688400 1.787426 0.000000 3.566334 2.202598 4.025903 2.882819 4.796954 4.101756 1.105133 2.650952 5.559777 2.764875 3.716646 3.990911 3.810719 3.440165 4.930516 5.084491 5.703429 4.456183 3.683757 5.098705 1.781935 1.777834 0.000000 2.810624 2.223780 4.325275 2.870303 2.852865 3.129468 3.499657 1.105784 5.394255 3.701614 4.778391 4.619308 2.573209 3.804275 2.131659 3.474815 3.684280 2.602720 3.627366 4.069733 4.389499 3.839350 3.722848 0.000000 2.931807 2.214968 4.259446 3.513283 3.753749 2.679697 2.703222 1.104239 5.468935 4.140679 4.285867 4.745527 3.754366 4.371398 3.420334 4.532425 4.455097 2.298610 2.601312 3.754078 3.781105 2.616797 2.844540 1.787889 0.000000 3.568941 2.200913 4.793717 2.706881 4.132561 4.011207 2.806602 1.105364 6.164986 2.793530 4.966089 4.883033 2.897959 3.775125 3.689337 4.544150 5.099163 3.754676 4.068326 5.095918 3.752367 3.327935 2.498057 1.782168 1.777482 0.000000 2.967979 4.354678 2.211043 4.585512 2.734942 3.710146 5.085674 5.503284 1.104508 6.043213 3.100416 2.519360 4.665387 3.980372 3.808312 2.618809 2.356627 4.469344 4.430919 3.301880 4.865489 5.237620 6.134592 5.456472 5.873050 6.413382 0.000000 2.926421 4.445051 2.214567 5.223037 3.304385 2.907838 4.866087 5.445803 1.105550 6.649593 2.562945 3.102333 5.479969 4.831716 4.274801 3.726496 2.802050 3.803221 3.393820 2.166518 4.777731 4.630900 5.965514 5.549954 5.473098 6.454691 1.785811 0.000000 3.585327 4.790655 2.187704 5.186960 4.047717 4.138756 4.971364 6.124877 1.106228 6.458559 2.464678 2.494067 5.612016 4.469028 5.142330 4.021050 3.844259 5.144405 4.451593 3.717119 4.491227 4.961621 6.046273 6.374655 6.341736 6.978616 1.781761 1.780393 0.000000 4.445703 2.926611 5.222031 2.214554 4.868765 5.446633 3.302408 2.910179 6.650192 1.105541 5.475906 4.831317 2.562856 3.102270 4.634057 4.781427 5.968080 5.475586 5.549213 6.455563 3.724396 4.272806 2.798948 3.396868 3.805435 2.169589 6.783820 7.255011 7.274335 0.000000 4.353341 2.967654 4.582139 2.211025 5.085778 5.502016 2.733150 3.711929 6.040796 1.104516 4.658884 3.978146 3.100457 2.519389 5.238230 4.866487 6.134457 5.873437 5.454312 6.411461 2.616314 3.806411 2.354942 4.432677 4.471085 3.305027 6.314138 6.780635 6.423082 1.785808 0.000000 4.790649 3.585317 5.185616 2.187707 4.973008 6.124982 4.046419 4.140212 6.459338 1.106226 5.607821 4.467928 2.464892 2.493863 4.963286 4.493978 6.048096 6.343061 6.373712 6.978653 4.019621 5.141084 3.842215 4.453277 5.145795 3.719385 6.426459 7.274693 6.937038 1.780379 1.781782 0.000000 1.7566636 0.8752126 0.8100117 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= 143 143 143 143 143 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26382 LenC2= 5345 LenP2D= 18598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.14D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -393.302984851266 -393.417561195120 -0.114576343854 -393.678277131754 -0.260715936634 -393.678601441226 -0.000324309472 -393.680759798054 -0.002158356828 -393.680766517628 -0.000006719574 -393.680767826507 -0.000001308878 -393.681092381849 -0.000324555342 -393.681092739916 -0.000000358067 -393.681092740618 -0.000000000702 -393.681092748097 -0.000000007479 -393.681092748508 -0.000000000410 -393.681092748515 -0.000000000008 -393.681092748523 -0.000000000007 -393.681092749 14 3.917260172443e+02 -2.138300858270e+03 7.395462763216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108810. IVT= 82550 IEndB= 82550 NGot= 939524096 MDV= 884939527 LenX= 884939527 LenY= 884918350 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48647803e-05 -4.95892711e-02 3.87428827e-05 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 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 -0.000581857 -0.000510963 0.001842583 0.000566266 -0.000497082 -0.001731303 -0.003809829 0.003896672 0.000612186 0.003765383 0.003912711 -0.000712217 -0.000974868 -0.001270837 -0.000882632 -0.000827738 -0.001741841 -0.001091937 0.000987243 -0.001202061 0.000825043 0.000774159 -0.001783400 0.001025574 0.002269786 0.000451954 0.000213173 -0.002270201 0.000411134 -0.000169754 -0.004293640 0.000646584 -0.007520397 -0.006611923 -0.005226651 0.002898316 0.004312533 0.000641023 0.007548009 0.006610747 -0.005214360 -0.002891039 -0.004983274 0.005219437 0.002717082 -0.003021097 -0.005900862 0.003445956 0.006497809 0.000400910 -0.000837914 -0.005299449 0.005482642 0.001968761 -0.000876506 0.001062473 -0.007652710 0.005816656 -0.002812546 0.002270431 0.003024967 -0.005900621 -0.003456700 0.004923927 0.005143179 -0.002672841 -0.006455593 0.000398169 0.000845515 0.000876024 0.001053537 0.007666479 0.005300163 0.005499181 -0.001968325 -0.005750200 -0.002805659 -0.002253268 0.003158908 0.000692195 0.006969598 0.004616025 0.005575157 -0.001821706 0.002774863 -0.005962173 -0.002613514 -0.004601964 0.005570182 0.001826780 -0.003155818 0.000701504 -0.006998066 -0.002761504 -0.005929590 0.002598836 0.007666479 0.003800897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -393.685538128480 -393.685545997714 -0.000007869234 -393.685545999695 -0.000000001981 -393.685546005479 -0.000000005784 -393.685546006036 -0.000000000557 -393.685546006042 -0.000000000006 -393.685546006054 -0.000000000012 -393.685546006 7 3.913319076957e+02 -2.136233200264e+03 7.387492743528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108810. IVT= 82550 IEndB= 82550 NGot= 939524096 MDV= 884939527 LenX= 884939527 LenY= 884918350 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= 10440 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 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 -9.903590 -9.903553 -9.880831 -9.880828 -9.875365 -9.875363 -9.871134 -9.871121 -9.870928 -9.870913 -0.749835 -0.697550 -0.654576 -0.641184 -0.607891 -0.602559 -0.567392 -0.546166 -0.495615 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1.271823 1.307553 1.331766 1.365217 1.408192 1.440258 1.461740 22.467267 22.590247 22.625624 22.631173 22.646147 22.663415 22.689009 22.697398 22.703120 22.718234 15.962544 15.960700 15.957845 15.957855 15.957224 15.957231 15.955994 15.956385 15.955840 15.956436 1.271799 1.332280 1.346347 1.371737 1.307546 1.332551 1.303138 1.375544 1.347290 1.315743 0.872799 0.873449 0.952140 0.897955 0.997534 0.964351 1.027158 1.010004 1.018176 1.037386 1.068312 1.086513 1.164706 1.235835 1.074768 1.148880 1.145990 1.144293 1.350681 1.349278 1.363718 1.075635 1.001331 1.124479 0.903674 1.040036 1.038237 1.006111 1.058164 1.024023 1.404004 0.954816 1.230143 1.033132 1.114564 1.014192 1.161592 1.007571 1.138244 1.054948 0.891895 1.028511 0.921043 1.123759 1.123498 1.202518 1.025284 1.162313 1.569274 1.356608 1.187132 1.369908 1.123425 1.412184 1.419177 1.447607 1.612590 2.007216 1.350896 1.880017 1.792939 1.662910 1.467324 1.588299 1.978265 2.479498 2.572715 2.528098 2.096699 2.034982 2.596972 1.628231 1.754212 1.756567 2.160022 1.873069 1.995059 2.019592 1.936550 1.942230 2.248599 1.984209 2.088819 3.076932 3.086992 2.853484 3.193639 3.224952 3.091150 3.110884 2.966642 2.621840 2.688913 2.646461 2.690799 2.610169 2.644750 2.638795 2.617598 2.643526 2.587190 2.603544 2.664856 2.605917 2.888731 2.648905 2.623002 2.666255 3.083342 2.655621 2.781843 3.030954 2.881991 2.895466 57.417035 57.409443 57.391159 57.398278 57.397221 57.393042 57.395298 57.388949 57.393515 57.382335 3.913319076957D+02 PT4039.300S 2017-06-11T10:52:24.000+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 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 0.413261 0.413202 -0.438168 -0.438139 -0.817834 -0.822378 -0.817742 -0.822313 -0.752994 -0.753021 0.215306 0.209503 0.215354 0.209474 0.225876 0.220210 0.217018 0.223386 0.217890 0.222878 0.220212 0.225800 0.216996 0.217900 0.223388 0.222840 0.225618 0.225572 0.214857 0.225587 0.225623 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1.22259 1.23547 1.23804 1.25793 1.27182 1.30755 1.33177 1.36522 1.40819 1.44026 1.46174 22.46727 22.59025 22.62562 22.63117 22.64615 22.66342 22.68901 22.69740 22.70312 22.71823 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 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 -9.90359 -9.90355 -9.88083 -9.88083 -9.87536 -9.87536 -9.87113 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0.05121 -0.00672 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17446 0.81399 0.72387 0.52082 0.84151 0.84690 0.84447 -0.02138 -0.06551 -0.05868 1.17446 0.81399 0.72387 0.52082 0.84151 0.84690 0.84447 -0.02130 -0.06558 -0.05858 1.17431 0.81418 0.72227 0.64266 0.86154 0.88707 0.90075 0.07362 0.15075 0.18291 1.17431 0.81418 0.72227 0.64264 0.86159 0.88703 0.90074 0.07359 0.15062 0.18284 1.17425 0.81425 0.72161 0.73754 0.91663 0.91648 0.87151 0.24417 0.25738 0.15340 1.17426 0.81423 0.72165 0.73265 0.90780 0.88395 0.91176 0.22506 0.17452 0.24649 1.17425 0.81425 0.72160 0.73760 0.91664 0.91648 0.87150 0.24437 0.25742 0.15333 1.17426 0.81423 0.72166 0.73260 0.90781 0.88395 0.91172 0.22506 0.17457 0.24641 1.17424 0.81433 0.72146 0.70633 0.87333 0.91316 0.91688 0.15387 0.23812 0.22945 1.17424 0.81433 0.72146 0.70632 0.87339 0.91314 0.91685 0.15396 0.23817 0.22931 0.51726 0.26966 0.51669 0.28458 0.51725 0.26982 0.51668 0.28461 0.51291 0.27690 0.51409 0.25931 0.51256 0.26672 0.51362 0.25711 0.51322 0.27746 0.51244 0.27675 0.51410 0.25922 0.51292 0.27690 0.51257 0.26667 0.51322 0.27747 0.51361 0.25709 0.51243 0.27677 0.51330 0.25856 0.51246 0.27579 0.51090 0.27644 0.51246 0.27579 0.51330 0.25852 0.51090 0.27643 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 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 0.379537 0.379420 -0.410044 -0.409815 -0.807219 -0.792362 -0.807444 -0.792266 -0.741177 -0.741168 0.213077 0.198739 0.212923 0.198709 0.210188 0.226600 0.220721 0.229273 0.209317 0.210810 0.226684 0.210176 0.220758 0.209312 0.229292 0.210798 0.228143 0.211749 0.212668 0.211743 0.228184 0.212671 0.00000 -5.97496853e-05 -4.27755849e-02 -9.72781927e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.1087 -0.0002 0.1087 -68.3291 -67.6039 -67.7078 -0.0002 -0.3235 0.0005 -0.4488 0.2764 0.1725 -0.0002 -0.3235 0.0005 0.0009 -4.8801 -0.0208 0.0024 0.9092 -0.0027 0.0046 -0.4608 -0.0100 0.6137 -1461.4426 -598.9281 -468.0238 0.0076 1.9315 0.0290 -0.1666 -4.4476 -0.1057 -345.4955 -318.5681 -170.5378 -0.0658 -1.3837 0.0038 0 -393.685546 3.589E-9 1.228E-5 -0.3336996,0.2054828,0.1282168,-0.0001165,-0.2404999,0.0003839 C01 [X(C10H22)] -0.0000597 -0.0427756 -0.0000973 @ 0.000021359 0.000016268 -0.000032319 -0.000006552 0.000007128 0.000006272 -0.000002438 0.000011893 0.000012113 0.000032268 -0.000009865 -0.000024516 0.000004348 -0.000029601 -0.000035207 0.000011951 0.000001736 -0.000008506 -0.000025878 -0.000014348 0.000009006 -0.000006585 -0.000024662 0.000007321 0.000001702 0.000002736 -0.000001405 -0.000008981 0.000008423 0.000024000 0.000003644 0.000002706 -0.000000994 -0.000006340 -0.000001322 0.000001121 0.000019880 0.000005901 0.000020054 0.000000992 0.000004478 0.000005066 0.000003322 -0.000000591 -0.000011262 0.000000124 -0.000002449 0.000001508 0.000023643 -0.000001060 -0.000008003 -0.000002420 0.000009838 -0.000002558 0.000005155 -0.000001345 0.000006434 -0.000009434 0.000004840 -0.000012235 -0.000030305 0.000009172 -0.000009571 -0.000006374 -0.000004599 0.000009623 -0.000011046 0.000007618 0.000004148 0.000002894 -0.000007016 -0.000002194 0.000000706 0.000008688 0.000003215 -0.000011759 -0.000014315 0.000020281 0.000008562 0.000001679 0.000002867 -0.000003825 -0.000004115 -0.000013259 -0.000005942 -0.000001314 -0.000010106 -0.000002031 0.000015390 0.000009201 -0.000006700 -0.000001070 0.000015512 0.000006061 -0.000000823 0.000014393 120.107 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:32CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078849 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:32CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5433.inp" -scrdir="/scratch/" chk=000078849-Freq.chk nprocshared=8 mem=31GB #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 000078849 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 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 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 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 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| 0.000041 0.000013 0.006534 0.001705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.389779e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.4664807125 144 328 144 41 41 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 32 32 32 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 0 120.107 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:32CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.611575 0.000000 1.570177 2.606921 0.000000 2.607097 1.570173 3.218331 0.000000 1.557625 2.607006 2.554461 2.945964 0.000000 1.556777 2.604082 2.537343 3.968624 2.512275 0.000000 2.606664 1.557596 2.945070 2.554250 3.970123 3.208454 0.000000 2.604206 1.556804 3.968543 2.537545 3.209037 2.940187 2.512321 0.000000 2.647808 4.027809 1.546268 4.532606 3.005997 3.198930 4.467875 5.245101 0.000000 4.027643 2.647772 4.530993 1.546262 4.469284 5.245027 3.004502 3.200579 5.928424 0.000000 2.189632 2.888414 1.107303 3.745394 3.500535 2.689019 2.635640 4.203933 2.164781 4.835442 0.000000 2.201524 2.724440 1.108285 2.783222 2.913336 3.493200 3.029688 4.239597 2.160538 3.970860 1.771654 0.000000 2.890060 2.189709 3.747393 1.107291 2.638635 4.205217 3.500247 2.688346 4.839917 2.164830 4.469606 3.398713 0.000000 2.723487 2.201446 2.782614 1.108292 3.028421 4.238742 2.914103 3.493111 3.971812 2.160466 3.396801 2.031939 1.771676 0.000000 2.215998 2.779449 3.527110 3.091253 1.105351 2.864150 4.286038 2.825978 4.086838 4.467175 4.368755 3.853992 2.509683 3.501504 0.000000 2.223625 2.970411 2.742567 2.725183 1.104873 3.490785 4.300633 3.796869 3.132745 4.211388 3.804007 2.686494 2.317598 2.530058 1.787435 0.000000 2.202602 3.566466 2.883583 4.026922 1.105128 2.650344 4.796699 4.101744 2.766985 5.561141 3.812046 3.439775 3.719865 3.990099 1.777806 1.781880 0.000000 2.214949 2.932171 3.513090 4.259948 2.702855 1.104236 3.753964 2.680378 4.139145 5.470196 3.754942 4.371459 4.287064 4.744795 2.617228 3.780934 2.843000 0.000000 2.223754 2.810033 2.870334 4.324818 3.499594 1.105783 2.851855 3.128588 3.699779 5.393112 2.574020 3.805096 4.778778 4.618685 3.839540 4.389501 3.722443 1.787898 0.000000 2.200875 3.568784 2.706325 4.793887 2.806878 1.105377 4.131515 4.011426 2.790999 6.164741 2.898846 3.774442 4.968100 4.881935 3.329125 3.752121 2.497979 1.777510 1.782159 0.000000 2.969293 2.223500 2.723134 2.742635 4.299967 3.795377 1.104871 3.490886 4.208924 3.131068 2.312800 2.530729 3.804259 2.687764 4.822824 4.418926 5.083626 4.531790 3.473161 4.541873 0.000000 2.779496 2.215988 3.091136 3.527028 4.286164 2.825504 1.105352 2.863625 4.465611 4.085397 2.508302 3.503515 4.368702 3.854873 4.622877 4.823515 4.930292 3.420400 2.130728 3.688399 1.787427 0.000000 3.566334 2.202598 4.025903 2.882819 4.796954 4.101756 1.105133 2.650951 5.559777 2.764875 3.716646 3.990912 3.810719 3.440165 4.930516 5.084491 5.703429 4.456183 3.683757 5.098706 1.781935 1.777834 0.000000 2.810624 2.223779 4.325275 2.870303 2.852865 3.129468 3.499657 1.105784 5.394255 3.701614 4.778391 4.619309 2.573209 3.804275 2.131659 3.474815 3.684280 2.602720 3.627367 4.069734 4.389499 3.839350 3.722847 0.000000 2.931807 2.214968 4.259447 3.513283 3.753749 2.679697 2.703222 1.104239 5.468935 4.140680 4.285867 4.745527 3.754367 4.371398 3.420334 4.532425 4.455097 2.298609 2.601313 3.754079 3.781106 2.616797 2.844539 1.787890 0.000000 3.568941 2.200912 4.793717 2.706881 4.132561 4.011206 2.806602 1.105364 6.164985 2.793530 4.966089 4.883033 2.897960 3.775125 3.689337 4.544150 5.099163 3.754676 4.068326 5.095919 3.752366 3.327935 2.498056 1.782168 1.777482 0.000000 2.967979 4.354678 2.211043 4.585512 2.734942 3.710146 5.085674 5.503284 1.104508 6.043213 3.100416 2.519360 4.665388 3.980372 3.808311 2.618808 2.356626 4.469344 4.430919 3.301880 4.865490 5.237620 6.134592 5.456472 5.873050 6.413381 0.000000 2.926420 4.445050 2.214567 5.223037 3.304385 2.907838 4.866086 5.445803 1.105549 6.649593 2.562944 3.102332 5.479969 4.831715 4.274801 3.726495 2.802049 3.803221 3.393819 2.166518 4.777731 4.630899 5.965514 5.549954 5.473098 6.454691 1.785811 0.000000 3.585327 4.790655 2.187704 5.186960 4.047717 4.138756 4.971364 6.124877 1.106229 6.458559 2.464678 2.494066 5.612016 4.469028 5.142330 4.021050 3.844259 5.144406 4.451593 3.717119 4.491227 4.961621 6.046273 6.374655 6.341736 6.978615 1.781762 1.780393 0.000000 4.445703 2.926610 5.222031 2.214554 4.868764 5.446633 3.302408 2.910179 6.650191 1.105541 5.475906 4.831317 2.562856 3.102270 4.634057 4.781427 5.968080 5.475585 5.549213 6.455563 3.724396 4.272806 2.798948 3.396868 3.805435 2.169590 6.783820 7.255010 7.274334 0.000000 4.353340 2.967654 4.582138 2.211024 5.085778 5.502015 2.733150 3.711929 6.040796 1.104515 4.658884 3.978146 3.100456 2.519389 5.238229 4.866486 6.134457 5.873436 5.454312 6.411461 2.616313 3.806411 2.354942 4.432677 4.471085 3.305027 6.314138 6.780634 6.423081 1.785808 0.000000 4.790648 3.585317 5.185615 2.187707 4.973007 6.124981 4.046419 4.140211 6.459337 1.106225 5.607821 4.467927 2.464891 2.493863 4.963285 4.493978 6.048095 6.343060 6.373712 6.978653 4.019621 5.141084 3.842215 4.453276 5.145795 3.719385 6.426459 7.274692 6.937037 1.780379 1.781782 0.000000 C10H22 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 0 120.107 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)/rA:32CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7566635 0.8752127 0.8100118 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26382 LenC2= 5345 LenP2D= 18598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.14D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -393.325725653427 -393.431314217667 -0.105588564240 -393.682925405132 -0.251611187465 -393.683381288374 -0.000455883242 -393.685603973287 -0.002222684914 -393.685609893990 -0.000005920703 -393.685611195417 -0.000001301427 -393.685541078009 0.000070117407 -393.685541207045 -0.000000129035 -393.685541209438 -0.000000002393 -393.685541215645 -0.000000006208 -393.685541215986 -0.000000000341 -393.685541215985 0.000000000002 -393.685541215989 -0.000000000004 -393.685541216 14 3.913319316343e+02 -2.136233245447e+03 7.387492918842e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109346. IVT= 83086 IEndB= 83086 NGot= 4160749568 MDV= 4106164463 LenX= 4106164463 LenY= 4106143286 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= 10440 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56035414. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.27D-15 1.01D-09 XBig12= 9.42D+01 3.64D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.27D-15 1.01D-09 XBig12= 4.31D+00 3.12D-01. 96 vectors produced by pass 2 Test12= 4.27D-15 1.01D-09 XBig12= 1.14D-02 1.26D-02. 96 vectors produced by pass 3 Test12= 4.27D-15 1.01D-09 XBig12= 2.50D-06 1.67D-04. 30 vectors produced by pass 4 Test12= 4.27D-15 1.01D-09 XBig12= 5.14D-11 7.87D-07. 3 vectors produced by pass 5 Test12= 4.27D-15 1.01D-09 XBig12= 1.44D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.596 -0.002 103.669 0.003 0.000 100.448 173.555 -0.006 167.764 -0.613 -0.002 166.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.200S 2017-06-12T02:20:03.000+02:00 -9.90359 -9.90355 -9.88083 -9.88083 -9.87536 -9.87536 -9.87113 -9.87112 -9.87093 -9.87091 -0.74983 -0.69755 -0.65458 -0.64118 -0.60789 -0.60256 -0.56739 -0.54617 -0.49561 -0.44093 -0.41841 -0.40009 -0.39143 -0.38567 -0.37731 -0.35090 -0.34863 -0.34009 -0.33281 -0.31953 -0.31910 -0.30967 -0.30938 -0.30388 -0.29995 -0.29313 -0.28111 -0.27368 -0.25091 -0.24560 -0.24462 0.07025 0.08789 0.10502 0.10542 0.11282 0.11444 0.11985 0.12291 0.12511 0.13776 0.14467 0.15116 0.15327 0.15655 0.16206 0.16927 0.17371 0.18011 0.18272 0.18674 0.19516 0.19534 0.20166 0.20456 0.21400 0.23300 0.23553 0.23854 0.25137 0.25822 0.27417 0.29248 0.29723 0.30291 0.32151 0.32786 0.34106 0.34508 0.34825 0.35626 0.36176 0.38064 0.39952 0.40690 0.42170 0.44296 0.44527 0.45098 0.45138 0.46539 0.46948 0.48611 0.49770 0.54734 0.55953 0.57738 0.58650 0.60138 0.66737 0.73520 0.74798 0.76491 0.91363 0.91760 0.92762 0.93528 0.97294 0.98132 1.02048 1.03527 1.05474 1.06573 1.07467 1.07636 1.10375 1.12051 1.12405 1.12668 1.15008 1.17630 1.18873 1.20038 1.22259 1.23547 1.23804 1.25793 1.27182 1.30756 1.33177 1.36522 1.40819 1.44026 1.46174 22.46727 22.59025 22.62562 22.63117 22.64615 22.66342 22.68901 22.69740 22.70312 22.71824 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 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 0.379535 0.379481 -0.410035 -0.409825 -0.807232 -0.792365 -0.807466 -0.792284 -0.741184 -0.741169 0.213073 0.198737 0.212921 0.198707 0.210189 0.226602 0.220725 0.229273 0.209316 0.210809 0.226685 0.210177 0.220762 0.209311 0.229293 0.210799 0.228146 0.211750 0.212668 0.211743 0.228185 0.212671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.379535 0.379481 0.001775 0.001803 -0.149716 -0.142966 -0.149841 -0.142881 -0.088620 -0.088569 0.00000 -5.85245319e-05 -4.27784220e-02 -5.55552463e-06 1.20595689e+02 -2.22018735e-03 1.03668971e+02 3.47660447e-03 -2.42905379e-05 1.00448205e+02 -22.3491 -9.6962 0.0005 0.0005 0.0007 6.3848 82.5088 97.5204 115.9932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.5079 97.4554 115.9929 182.5469 204.3514 213.8852 224.4677 239.9678 279.3294 295.0826 304.7056 313.4870 340.9820 345.6562 349.8372 364.7659 384.6143 389.9834 447.0762 456.9640 537.5647 641.8703 749.8732 770.2176 779.5282 837.2568 904.0544 915.4482 931.7882 933.6548 978.0392 982.9589 1013.6257 1024.2209 1027.3680 1034.6400 1059.8393 1065.3571 1146.1663 1177.6568 1179.3058 1210.7591 1228.5052 1233.6404 1288.4065 1308.5841 1327.9278 1335.2467 1373.0914 1379.4270 1384.5752 1384.8525 1394.6368 1407.4079 1459.0836 1459.1826 1460.5985 1469.9078 1472.6203 1474.6599 1480.0871 1482.5554 1487.0539 1489.1684 1493.2951 1496.6311 1504.0662 1504.7960 2969.2889 2972.2384 2975.4622 2976.2988 2977.4037 2978.0444 2979.8286 2985.0583 3022.9288 3026.9849 3061.6298 3062.6098 3063.7940 3065.3116 3068.1169 3071.7583 3072.3491 3073.0513 3076.5353 3079.1772 3079.9073 3081.1544 2.1335 1.6845 2.1708 1.7968 1.5712 1.0522 1.1453 1.4749 1.4118 1.2546 1.2600 2.0562 2.1462 2.2830 2.6324 2.1563 2.0325 2.2207 2.5612 2.5252 2.2630 2.8256 2.3649 1.2037 1.2617 1.9819 1.7708 1.8489 1.5635 1.4619 1.2586 1.2347 1.6088 1.8557 1.8451 1.7125 1.6902 1.8286 1.9826 2.3737 2.4498 2.4789 3.0263 2.8416 1.3330 1.3013 1.3946 1.3799 1.2094 1.2270 1.1970 1.2135 1.1979 1.1854 1.0561 1.0695 1.0548 1.0526 1.0505 1.0453 1.0662 1.0593 1.0538 1.0467 1.0471 1.0531 1.0544 1.0522 1.0586 1.0538 1.0380 1.0358 1.0361 1.0357 1.0374 1.0394 1.1001 1.0992 1.0995 1.0993 1.0988 1.0987 1.0996 1.0978 1.0979 1.0989 1.0981 1.0985 1.0996 1.0988 0.0086 0.0094 0.0172 0.0353 0.0387 0.0284 0.0340 0.0500 0.0649 0.0644 0.0689 0.1191 0.1470 0.1607 0.1898 0.1690 0.1771 0.1990 0.3016 0.3107 0.3853 0.6859 0.7835 0.4207 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