Gaussian 09 GINC-KIMIK2064 CBGUSER 000195147 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.1782999999998 0 1 AuxInfo=1/0/N:21,23,18,16,17,20,15,10,9,19,7,8,13,14,11,12,22,4,1,2,3,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:35OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s7s9;s3s8s10;s7;s1s8;s14;s9;s10;s15s16;s4s13;s17s19;s15;s5s6s13;s5;s16;s17;s18;s20;s21;s21;s21;s1;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2851.inp" -scrdir="/scratch/" chk=000195147.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 23 23 23 14 31 11 12 19 32 22 23 22 10 11 13 9 12 14 11 16 12 17 19 22 15 18 21 18 24 20 25 26 20 27 28 29 30 33 34 35 1.3485 1.042 1.2085 1.2307 1.3399 1.045 1.3583 1.4599 1.2284 1.3973 1.519 1.4057 1.4198 1.4709 1.4036 1.496 1.3805 1.48 1.4197 1.4239 1.4697 1.4393 1.3814 1.4887 1.4182 1.0921 1.3784 1.0981 1.0921 1.4178 1.0911 1.1038 1.0979 1.101 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 19 22 10 10 11 9 9 12 8 8 11 7 7 12 2 2 7 3 3 8 7 7 19 1 1 8 14 14 18 9 9 18 10 10 20 15 15 16 4 4 13 17 17 19 15 15 15 28 28 29 5 5 6 5 5 5 33 33 34 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 31 32 23 11 13 13 12 14 14 11 16 16 12 17 17 7 9 9 8 10 10 19 22 22 8 15 15 18 21 21 18 24 24 20 25 25 16 26 26 13 20 20 19 27 27 28 29 30 29 30 30 6 13 13 33 34 35 34 35 35 112.2812 113.5633 116.7698 118.2321 120.3274 121.3042 121.0592 118.4318 120.5041 118.8726 120.8657 120.1787 121.4827 120.1926 118.2514 121.5285 122.4392 115.8469 120.571 121.4298 117.899 118.2295 124.8108 116.9504 123.2047 115.5803 121.2147 118.1334 119.5237 122.3421 120.015 120.4358 119.5444 120.6432 118.3437 121.0118 121.278 120.095 118.6239 123.5068 115.3272 121.1659 119.0303 122.2351 118.7346 111.7332 112.4179 111.0116 107.2254 106.5167 107.6378 121.8939 113.772 124.1245 110.8721 107.4748 102.3676 111.3747 112.3132 111.9869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 23 23 22 22 22 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 9 9 14 14 9 9 12 12 8 8 16 16 8 8 11 11 7 7 17 17 7 7 12 12 7 7 22 22 7 7 19 19 1 1 8 8 14 14 21 21 14 14 14 18 18 18 9 9 24 24 10 10 25 25 4 4 13 13 1 1 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 14 14 19 19 22 22 23 23 23 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 22 22 22 22 15 15 15 15 18 18 18 18 21 21 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 20 8 15 13 20 6 13 33 34 35 12 17 12 17 2 9 2 9 19 22 19 22 11 16 11 16 3 10 3 10 1 15 1 15 2 7 2 7 18 24 18 24 3 8 3 8 20 25 20 25 4 20 4 20 5 6 5 6 18 21 18 21 16 26 16 26 28 29 30 28 29 30 15 26 15 26 19 27 19 27 17 27 17 27 1.9151 -178.2763 3.8068 -176.3299 -7.522 177.5358 38.8195 -83.1167 158.7928 12.997 -170.1689 -171.1909 5.6432 146.2786 -28.8892 -29.4906 155.3416 -7.8598 170.9897 167.8215 -13.329 -6.2126 177.0941 174.5908 -2.1025 173.1663 -10.4225 -7.6536 168.7576 -177.3282 2.8737 3.4706 -176.3276 -149.678 25.4415 27.0386 -157.8419 0.0073 179.2022 -176.6429 2.552 -176.8264 6.795 6.28 -170.0987 -0.7481 178.8523 176.1871 -4.2126 -174.6784 5.4659 6.3812 -173.4744 -20.4401 164.7476 158.4227 -16.3896 178.6561 -1.6582 -1.5311 178.1546 -0.638 -179.9895 179.6857 0.3342 21.96 142.577 -96.7879 -158.368 -37.751 82.8841 1.3996 -179.2396 -177.8024 1.5583 -1.664 178.3184 178.7464 -1.2712 179.3937 -0.5893 -0.7395 179.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 11398 LenP2D= 36744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.96D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00548 0.00893 0.01185 0.01475 0.01511 0.01544 0.01628 0.01675 0.01694 0.01769 0.01829 0.01847 0.01949 0.02024 0.02042 0.02049 0.02063 0.02129 0.02179 0.02195 0.02216 0.02229 0.03692 0.04089 0.05200 0.07140 0.07183 0.07432 0.09628 0.10212 0.10689 0.15776 0.15894 0.15982 0.15993 0.15998 0.16001 0.16006 0.16020 0.16037 0.16321 0.17448 0.21133 0.22280 0.22549 0.22953 0.23527 0.24347 0.24513 0.24615 0.24846 0.24917 0.24987 0.24996 0.25085 0.25250 0.26061 0.28144 0.29221 0.31373 0.31913 0.32444 0.33231 0.33329 0.33613 0.33893 0.33912 0.34167 0.34198 0.34234 0.34474 0.34570 0.34579 0.34680 0.36456 0.37403 0.37750 0.38232 0.38734 0.40262 0.41511 0.41573 0.42060 0.42598 0.42880 0.44704 0.46318 0.47427 0.47993 0.48822 0.55027 0.57323 0.63030 0.66233 0.72878 0.85285 0.92221 0.98039 RFO step: Lambda=-9.14840555D-06. 1 2 3 0.00270405 0.00000363 0.00000000 0.00000215 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.59498 1.96780 2.40033 2.46005 2.59365 1.92885 2.58795 2.80538 2.41256 2.69243 2.85257 2.69294 2.70192 2.76414 2.70722 2.81694 2.65847 2.79017 2.69327 2.71850 2.80743 2.70666 2.66445 2.85155 2.68137 2.06675 2.63582 2.06747 2.07112 2.68885 2.06553 2.08942 2.08314 2.08912 2.08256 2.08321 2.07517 1.86710 1.89680 2.03596 2.07413 2.08197 2.11893 2.10725 2.08955 2.08606 2.10093 2.08633 2.09535 2.11218 2.09565 2.07496 2.11462 2.11591 2.04887 2.09989 2.10335 2.07944 2.08143 2.18066 2.01876 2.11460 2.06080 2.10778 2.05481 2.08174 2.14659 2.09453 2.07374 2.11491 2.10877 2.05739 2.11659 2.13307 2.06716 2.08295 2.13823 2.04836 2.09649 2.09041 2.13195 2.06081 1.93330 1.94471 1.93432 1.90014 1.84646 1.90192 2.13647 2.00327 2.13322 1.92734 1.90077 1.82609 1.91965 1.94914 1.93854 0.01054 -3.12509 0.11835 -3.03947 -0.20961 3.08218 0.86863 -1.24098 2.96833 0.24456 -2.92762 -3.03195 0.07905 2.71528 -0.33407 -0.28842 2.94542 -0.16490 2.89994 2.83819 -0.38015 -0.01612 -3.12117 3.09820 -0.00686 3.09208 -0.08351 -0.02229 3.08531 -3.11240 0.02307 0.00224 3.13772 -2.82781 0.22146 0.27706 -2.95685 -0.01306 3.12546 -3.11823 0.02029 3.07243 -0.03510 -0.03893 3.13673 0.03515 -3.13789 -3.13639 -0.02624 -3.01735 0.14090 0.19403 -2.93090 -0.56657 2.72490 2.50074 -0.49097 3.11699 -0.01569 -0.01866 3.13183 -0.00161 -3.13846 3.13073 -0.00613 1.02336 3.14146 -1.02064 -2.10884 0.00927 2.13035 0.01763 -3.12874 -3.12081 0.01600 -0.06048 3.08718 3.11363 -0.02190 3.12958 -0.01784 -0.02783 3.10794 -0.00054 -0.00043 0.00030 -0.00002 -0.00022 0.00065 -0.00039 -0.00012 0.00066 -0.00018 -0.00022 0.00000 -0.00004 0.00066 0.00031 0.00000 0.00014 0.00000 -0.00001 0.00011 -0.00014 0.00000 -0.00003 0.00004 -0.00025 0.00001 -0.00006 0.00002 0.00001 0.00007 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00105 -0.00022 0.00003 0.00012 -0.00004 -0.00007 -0.00029 -0.00029 0.00057 0.00027 0.00009 -0.00036 0.00011 0.00009 -0.00020 0.00015 -0.00003 -0.00012 0.00081 -0.00070 -0.00011 0.00001 0.00022 -0.00024 -0.00008 -0.00009 0.00016 -0.00004 0.00032 -0.00027 0.00010 -0.00010 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00005 0.00001 0.00007 -0.00010 0.00001 0.00007 -0.00007 -0.00001 -0.00006 -0.00005 0.00006 0.00002 0.00001 -0.00003 -0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00010 -0.00005 -0.00011 0.00006 0.00008 0.00004 0.00005 0.00006 -0.00012 0.00009 -0.00008 -0.00007 -0.00005 -0.00011 -0.00008 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00009 -0.00007 0.00008 0.00002 0.00001 0.00003 0.00003 0.00006 0.00004 0.00009 0.00007 0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 -0.00006 0.00003 0.00003 -0.00007 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00051 0.00046 -0.00003 0.00012 -0.00021 -0.00046 -0.00012 -0.00016 -0.00001 -0.00016 -0.00031 -0.00028 0.00007 0.00057 0.00038 -0.00015 0.00000 -0.00023 -0.00006 -0.00015 0.00002 0.00003 -0.00018 -0.00005 -0.00018 0.00000 0.00001 0.00002 0.00002 -0.00009 0.00003 -0.00016 0.00005 0.00008 -0.00002 -0.00002 0.00001 -0.00162 -0.00056 -0.00005 0.00022 0.00014 -0.00028 -0.00026 -0.00036 0.00062 0.00005 0.00016 -0.00021 0.00001 -0.00009 0.00009 -0.00009 0.00004 0.00001 0.00082 -0.00090 0.00000 0.00007 -0.00037 0.00028 0.00013 -0.00025 0.00012 0.00002 0.00018 -0.00020 0.00007 0.00003 -0.00010 0.00000 0.00004 -0.00005 -0.00001 0.00004 -0.00003 -0.00012 0.00020 -0.00007 0.00002 0.00000 -0.00002 0.00012 0.00010 -0.00028 0.00022 0.00042 -0.00057 0.00028 -0.00052 0.00019 -0.00010 -0.00034 -0.00003 0.00023 0.00012 0.00009 -0.00059 -0.00083 0.00109 0.00170 -0.00062 -0.00022 -0.00286 -0.00286 -0.00278 -0.00137 -0.00135 -0.00076 -0.00074 -0.00035 0.00017 -0.00101 -0.00049 0.00061 0.00041 0.00128 0.00107 0.00037 0.00051 0.00026 0.00039 0.00075 -0.00153 0.00087 -0.00140 -0.00043 -0.00018 -0.00055 -0.00030 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0.00344 -0.00220 -0.00178 -0.00125 -0.00318 -0.00264 0.00012 -0.00078 0.00021 -0.00068 -0.00058 -0.00030 -0.00068 -0.00041 -0.00329 0.00229 -0.00353 0.00205 0.00038 0.00064 0.00062 0.00088 0.00112 0.00088 0.00224 0.00200 0.00334 0.00136 0.00213 0.00015 0.00080 0.00034 0.00029 -0.00017 0.00054 0.00076 0.00103 0.00124 0.00055 0.00084 -0.00025 0.00006 0.00035 -0.00074 -0.00040 -0.00062 -0.00068 -0.00090 -0.00042 -0.00083 -0.00068 -0.00110 -0.00044 -0.00003 -0.00021 0.00019 2.59461 1.96718 2.40058 2.46004 2.59364 1.93027 2.58750 2.80529 2.41307 2.69213 2.85206 2.69297 2.70189 2.76512 2.70764 2.81695 2.65868 2.79022 2.69326 2.71882 2.80703 2.70666 2.66449 2.85165 2.68099 2.06677 2.63579 2.06749 2.07112 2.68907 2.06550 2.08929 2.08320 2.08918 2.08252 2.08322 2.07518 1.86425 1.89728 2.03627 2.07442 2.08186 2.11877 2.10659 2.08903 2.08722 2.10162 2.08650 2.09449 2.11232 2.09579 2.07468 2.11498 2.11593 2.04842 2.10144 2.10186 2.07919 2.08150 2.18099 2.01829 2.11445 2.06059 2.10813 2.05473 2.08255 2.14587 2.09472 2.07338 2.11508 2.10877 2.05721 2.11677 2.13298 2.06717 2.08303 2.13839 2.04844 2.09624 2.09042 2.13203 2.06073 1.93338 1.94446 1.93461 1.90046 1.84692 1.90105 2.13671 2.00366 2.13285 1.92744 1.90052 1.82597 1.91989 1.94919 1.93847 0.01058 -3.12557 0.11698 -3.04060 -0.20882 3.08103 0.86657 -1.24326 2.96631 0.24442 -2.92753 -3.03190 0.07934 2.71381 -0.33462 -0.29010 2.94466 -0.16582 2.89775 2.83751 -0.38210 -0.01328 -3.11840 3.09966 -0.00547 3.09412 -0.08711 -0.01885 3.08311 -3.11419 0.02182 -0.00093 3.13507 -2.82769 0.22069 0.27727 -2.95754 -0.01364 3.12516 -3.11892 0.01988 3.06914 -0.03281 -0.04246 3.13878 0.03553 -3.13725 -3.13577 -0.02536 -3.01623 0.14178 0.19627 -2.92890 -0.56323 2.72626 2.50287 -0.49083 3.11780 -0.01535 -0.01838 3.13166 -0.00106 -3.13770 3.13175 -0.00488 1.02391 -3.14089 -1.02089 -2.10877 0.00961 2.12961 0.01723 -3.12936 -3.12150 0.01510 -0.06090 3.08635 3.11295 -0.02299 3.12915 -0.01787 -0.02804 3.10813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001046 0.000184 0.009205 0.002704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.578964e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 18 19 20 21 21 21 23 23 23 14 31 11 12 19 32 22 23 22 10 11 13 9 12 14 11 16 12 17 19 22 15 18 21 18 24 20 25 26 20 27 28 29 30 33 34 35 1.3732 1.0413 1.2702 1.3018 1.3725 1.0207 1.3695 1.4845 1.2767 1.4248 1.5095 1.425 1.4298 1.4627 1.4326 1.4907 1.4068 1.4765 1.4252 1.4386 1.4856 1.4323 1.41 1.509 1.4189 1.0937 1.3948 1.0941 1.096 1.4229 1.093 1.1057 1.1024 1.1055 1.102 1.1024 1.0981 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 19 22 10 10 11 9 9 12 8 8 11 7 7 12 2 2 7 3 3 8 7 7 19 1 1 8 14 14 18 9 9 18 10 10 20 15 15 16 4 4 13 17 17 19 15 15 15 28 28 29 5 5 6 5 5 5 33 33 34 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 31 32 23 11 13 13 12 14 14 11 16 16 12 17 17 7 9 9 8 10 10 19 22 22 8 15 15 18 21 21 18 24 24 20 25 25 16 26 26 13 20 20 19 27 27 28 29 30 29 30 30 6 13 13 33 34 35 34 35 35 106.9772 108.6784 116.6517 118.8389 119.288 121.4057 120.7368 119.7226 119.5223 120.3745 119.5377 120.0546 121.019 120.0719 118.8864 121.1586 121.233 117.3916 120.315 120.5129 119.1432 119.257 124.9427 115.6664 121.1574 118.0749 120.7668 117.7322 119.2751 122.9907 120.0078 118.8167 121.1753 120.8236 117.8798 121.2715 122.2157 118.4394 119.3444 122.5114 117.3623 120.1197 119.7718 122.1517 118.0756 110.7699 111.4237 110.8285 108.8701 105.7943 108.9721 122.4105 114.7788 122.2244 110.4284 108.9059 104.6271 109.9876 111.6778 111.0701 -DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 32 32 23 23 22 22 22 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 9 9 14 14 9 9 12 12 8 8 16 16 8 8 11 11 7 7 17 17 7 7 12 12 7 7 22 22 7 7 19 19 1 1 8 8 14 14 21 21 14 14 14 18 18 18 9 9 24 24 10 10 25 25 4 4 13 1 1 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 14 14 19 19 22 22 23 23 23 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 22 22 22 22 15 15 15 15 18 18 18 18 21 21 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 8 15 13 20 6 13 33 34 35 12 17 12 17 2 9 2 9 19 22 19 22 11 16 11 16 3 10 3 10 1 15 1 15 2 7 2 7 18 24 18 24 3 8 3 8 20 25 20 25 4 20 4 20 5 6 5 6 18 21 18 21 16 26 16 26 28 29 30 28 29 30 15 26 15 26 19 27 19 27 17 27 17 0.6041 -179.0543 6.7808 -174.1488 -12.0095 176.5959 49.7688 -71.1032 170.0726 14.0125 -167.7404 -173.7181 4.529 155.5739 -19.1406 -16.5253 168.7602 -9.4483 166.1543 162.6161 -21.7812 -0.9234 -178.8301 177.5136 -0.393 177.163 -4.7847 -1.2772 176.7752 -178.3276 1.3217 0.1286 179.7778 -162.0213 12.689 15.8745 -169.4152 -0.7482 179.0757 -178.6617 1.1623 176.0371 -2.0113 -2.2304 179.7212 2.0138 -179.7878 -179.7019 -1.5034 -172.8814 8.073 11.1171 -167.9285 -32.4623 156.1253 143.2816 -28.1308 178.5906 -0.8992 -1.0693 179.4409 -0.0921 -179.8205 179.3774 -0.351 58.6342 -180.0074 -58.4784 -120.8274 0.531 122.06 1.0103 -179.2636 -178.8094 0.9166 -3.4654 176.8824 178.3977 -1.2545 179.3117 -1.022 -1.5945 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1782999999998 AuxInfo=1/0/N:21,23,18,16,17,20,15,10,9,19,7,8,13,14,11,12,22,4,1,2,3,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:35OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s7s9;s3s8s10;s7;s1s8;s14;s9;s10;s15s16;s4s13;s17s19;s15;s5s6s13;s5;s16;s17;s18;s20;s21;s21;s21;s1;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.942773 0.000000 2.602885 5.239148 0.000000 8.457346 5.228721 6.296206 0.000000 7.348951 2.445023 6.346511 4.152462 0.000000 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AuxInfo=1/0/N:21,23,18,16,17,20,15,10,9,19,7,8,13,14,11,12,22,4,1,2,3,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:35OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s7s9;s3s8s10;s7;s1s8;s14;s9;s10;s15s16;s4s13;s17s19;s15;s5s6s13;s5;s16;s17;s18;s20;s21;s21;s21;s1;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.083340 0.000000 2.525973 5.464877 0.000000 8.541542 5.206968 6.404517 0.000000 7.553497 2.713800 6.457947 4.092948 0.000000 8.878926 3.892306 7.287682 2.585245 2.319390 0.000000 5.189749 2.424089 3.705064 3.740780 2.954629 3.705973 0.000000 2.444115 3.674207 2.399271 6.554338 5.200722 6.534538 2.923919 0.000000 3.738108 2.408122 3.695638 6.286181 4.231288 5.732081 2.563433 1.429794 0.000000 4.340099 3.654404 2.413823 4.203481 4.280071 4.877420 1.424772 2.534382 2.915048 0.000000 4.977214 1.270203 4.232026 4.994164 2.985603 4.262248 1.509517 2.534127 1.490660 2.526541 0.000000 2.865521 4.171291 1.301801 5.678815 5.259470 6.205684 2.525498 1.462719 2.514290 1.476492 2.931347 0.000000 6.574408 2.930878 4.868035 2.464879 2.405827 2.420686 1.425043 4.345843 3.875584 2.459111 2.559545 3.818732 0.000000 1.373204 4.864976 2.828526 7.957208 6.486380 7.944599 4.354498 1.432597 2.475433 3.842633 3.843566 2.501406 5.773959 0.000000 2.405925 5.129805 4.260533 8.963968 6.930939 8.593660 5.243185 2.490606 2.874342 5.024520 4.364599 3.820592 6.635710 1.432304 0.000000 4.206539 2.874477 4.849080 7.492570 4.868866 6.580221 3.851994 2.450849 1.406801 4.321674 2.510315 3.794466 5.041747 2.833711 2.476781 0.000000 5.209227 4.831250 2.829143 3.666763 5.014675 5.092863 2.469056 3.828410 4.339178 1.425217 3.831067 2.498872 2.837763 4.999660 6.289496 5.745918 0.000000 3.677952 4.284353 5.057123 8.726589 6.204273 7.965530 5.005911 2.821400 2.447251 5.177995 3.813270 4.283934 6.295193 2.432899 1.409965 1.418922 6.563904 0.000000 7.170317 4.301070 5.074573 1.372500 3.606768 2.856395 2.470635 5.201961 5.032040 2.832617 3.849270 4.308423 1.438569 6.595198 7.635091 6.304464 2.437427 7.475497 0.000000 6.574311 5.088026 4.223846 2.388202 4.763519 4.278699 2.854386 4.986214 5.211447 2.452338 4.343525 3.787289 2.479593 6.260456 7.476055 6.591349 1.394817 7.580425 1.422880 0.000000 2.818472 6.615488 5.184525 10.402854 8.397729 10.098251 6.708057 3.862095 4.383068 6.362449 5.873284 5.038276 8.110797 2.538162 1.508973 3.874283 7.536461 2.565535 9.057625 8.793723 0.000000 7.684564 2.915273 6.220963 2.835833 1.369483 1.276670 2.581278 5.332142 4.532523 3.847636 3.099712 5.086614 1.485630 6.728027 7.371300 5.418727 4.304852 6.778740 2.475467 3.787999 8.869983 0.000000 8.851999 3.602311 7.912114 5.035177 1.484541 2.742480 4.402515 6.497307 5.385365 5.755769 4.211098 6.693985 3.770685 7.709513 7.971540 5.744136 6.473494 7.069649 4.848737 6.112447 9.403540 2.429663 0.000000 5.299957 2.562818 5.810544 7.588562 4.574634 6.316348 4.183782 3.436993 2.158342 4.943526 2.701100 4.669469 5.158856 3.927259 3.467033 1.093676 6.351905 2.194564 6.521487 7.022218 4.758366 5.243213 5.207262 0.000000 4.981801 5.761015 2.459424 4.559417 6.061665 6.169815 3.444814 4.126236 4.930105 2.164828 4.683318 2.670175 3.930733 5.066945 6.451869 6.313274 1.094056 6.944322 3.440020 2.174110 7.550900 5.394823 7.529658 7.040170 0.000000 4.559469 4.948765 6.130464 9.657698 6.866246 8.701262 5.977372 3.917361 3.434778 6.245539 4.685513 5.379921 7.205886 3.425106 2.158941 2.176862 7.642219 1.095988 8.445052 8.624689 2.770059 7.547944 7.561769 2.522291 8.039448 0.000000 7.359181 6.142069 4.900050 2.580779 5.677909 4.908631 3.946534 5.967231 6.279899 3.455830 5.431724 4.679329 3.456656 7.179122 8.447762 7.667621 2.182404 8.623492 2.164077 1.093033 9.716811 4.629755 6.954670 8.111829 2.544506 9.678793 0.000000 2.774092 7.100629 5.189910 10.714985 9.043042 10.577253 7.087930 4.198842 4.877870 6.603687 6.336020 5.219104 8.510198 2.837735 2.163982 4.509997 7.685699 3.292854 9.360138 8.985436 1.105673 9.379761 10.113963 5.419853 7.593788 3.543090 9.854881 0.000000 3.908792 6.951126 6.212474 11.108536 8.787784 10.580641 7.374057 4.658772 4.907883 7.191768 6.373146 5.947775 8.743917 3.464220 2.169642 4.100445 8.435739 2.683932 9.790522 9.641991 1.102352 9.365763 9.660813 4.796623 8.528436 2.428414 10.603699 1.796134 0.000000 2.784797 7.200097 5.200536 10.655350 8.705100 10.471676 7.033233 4.193974 4.880327 6.579160 6.350262 5.216572 8.420089 2.837524 2.164599 4.520686 7.667044 3.300194 9.301277 8.955439 1.105515 9.214757 9.740823 5.438287 7.597209 3.551896 9.837686 1.763541 1.797147 0.000000 1.041315 6.045459 1.579873 7.861097 7.333367 8.464188 4.769430 2.429412 3.852366 3.708767 4.857293 2.272416 6.084511 1.950662 3.261089 4.629886 4.376955 4.383299 6.503807 5.766180 3.850448 7.314324 8.712312 5.702684 4.029413 5.358045 6.477068 3.772231 4.932736 3.786042 0.000000 8.956508 4.892277 6.989269 1.020702 3.583236 1.690246 3.891474 6.806185 6.323441 4.657503 4.920681 6.119373 2.488095 8.234451 9.115784 7.409103 4.389075 8.720975 1.955220 3.240568 10.593469 2.306390 4.307007 7.357505 5.366561 9.582098 3.576006 10.962410 11.217187 10.901417 8.365052 0.000000 9.671504 4.520446 8.525526 4.801082 2.135516 2.535446 4.990571 7.331311 6.310944 6.285103 5.061731 7.361303 4.092028 8.593213 8.950412 6.778882 6.796675 8.108996 4.902476 6.228247 10.391604 2.664505 1.102043 6.286199 7.856186 8.636560 6.942115 11.088218 10.692051 10.688400 9.448181 3.997511 0.000000 9.113780 3.381458 8.276563 5.428451 2.116517 2.943664 4.694577 6.708019 5.473683 6.109959 4.279597 7.010802 4.127844 7.903592 8.066325 5.695308 6.900855 7.052195 5.259988 6.557030 9.501692 2.791246 1.102386 5.014271 7.973645 7.467371 7.419565 10.169306 9.690616 9.953948 9.027281 4.621932 1.805626 0.000000 8.826452 3.995732 8.123407 5.907892 2.057451 3.780052 4.863636 6.575213 5.455398 6.152883 4.511895 6.920146 4.461210 7.663723 7.798310 5.638615 6.974923 6.859321 5.602648 6.761685 9.159556 3.291703 1.098132 5.075569 7.982661 7.260289 7.639531 9.960110 9.345718 9.434615 8.776958 5.261000 1.820562 1.814268 0.000000 0.4912527 0.1748022 0.1331850 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= 244 244 245 245 245 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 13203 NPrTT= 69154 LenC2= 11332 LenP2D= 36378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.62035663908 -1104.74053282143 -0.120176182351 -1104.85185712540 -0.111324303970 -1104.18933095949 0.662526165918 -1104.95750423604 -0.768173276558 -1105.01124470291 -0.053740466871 -1105.01251530062 -0.001270597708 -1105.01256099701 -0.000045696392 -1105.01257227332 -0.000011276301 -1105.01257664747 -0.000004374149 -1105.01241195228 0.000164695181 -1105.01241650801 -0.000004555724 -1105.01241465534 0.000001852670 -1105.01241680636 -0.000002151024 -1105.01241684201 -0.000000035649 -1105.01241684274 -0.000000000724 -1105.01241684292 -0.000000000181 -1105.01241684296 -0.000000000040 -1105.01241684297 -0.000000000016 -1105.01241684 19 1.101166710978e+03 -6.357663726688e+03 2.264610462826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80813974e-01 8.86808322e-01 -7.39771553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009038800 -0.039428023 0.002090633 0.028511825 0.061522812 0.044972454 -0.041675636 -0.072688021 0.002722486 0.043386653 0.011740473 -0.003396531 -0.002738864 -0.003096471 -0.011528649 0.067544590 -0.003976461 0.006172746 -0.007889633 0.016439582 -0.003556661 0.011294988 0.001736121 0.000596497 0.015602833 -0.010152695 0.001805915 -0.007471125 -0.010220404 0.001160747 -0.034297594 -0.059626788 -0.033839435 0.032331047 0.064203241 -0.001608194 0.004450392 -0.003125603 0.005171796 -0.009103824 0.015495049 -0.002607489 -0.000629385 -0.015992391 0.001923676 -0.008472517 0.018696649 -0.000916406 -0.011724042 -0.008327512 0.000267722 0.013360154 0.014701153 0.001502177 -0.007338436 -0.002085721 0.001035063 0.004127567 -0.002585839 0.000597537 -0.015060793 -0.005743575 0.000971620 -0.052078430 -0.001292538 -0.004067595 -0.005342297 0.004178041 -0.003351531 0.002690468 -0.000119171 0.000807092 0.000436288 0.002560494 -0.000150226 -0.002811248 0.001410819 -0.000503137 0.001668273 -0.000007586 -0.000192249 0.002120637 0.000309370 -0.000935698 -0.000033337 0.005176264 0.000650145 -0.001191421 0.000371930 -0.004085137 -0.000806047 0.020330223 -0.002429014 -0.018448616 -0.013506882 0.000402965 0.004052367 0.001179416 -0.001178718 0.002303142 0.005192747 0.002383259 0.002270822 0.006731297 -0.000887860 0.072688021 0.019531309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.03885768210 -1105.04031497566 -0.001457293562 -1105.04027552951 0.000039446150 -1105.04032045243 -0.000044922921 -1105.04034063392 -0.000020181491 -1105.04034343038 -0.000002796462 -1105.04034043545 0.000002994936 -1105.04034414384 -0.000003708397 -1105.04034433114 -0.000000187295 -1105.04034433277 -0.000000001627 -1105.04034433302 -0.000000000250 -1105.04034433307 -0.000000000050 -1105.04034433312 -0.000000000054 -1105.04034433311 0.000000000010 -1105.04034433 14 1.099985110554e+03 -6.304343185525e+03 2.238497187455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828793 -18.806173 -18.792216 -18.788788 -18.781389 -18.770438 -10.059524 -10.011991 -10.009035 -10.008265 -9.992909 -9.963082 -9.960539 -9.957516 -9.947036 -9.941544 -9.941472 -9.940612 -9.940560 -9.936116 -9.932556 -9.927515 -9.902481 -1.036804 -0.996520 -0.991001 -0.964775 -0.957607 -0.951531 -0.822391 -0.805420 -0.752055 -0.737116 -0.717996 -0.700911 -0.678633 -0.655511 -0.628066 -0.620476 -0.591950 -0.576927 -0.555772 -0.537333 -0.517027 -0.503498 -0.482862 -0.477617 -0.466856 -0.463639 -0.444996 -0.441899 -0.433348 -0.427603 -0.416322 -0.409575 -0.397211 -0.396134 -0.395213 -0.384751 -0.381892 -0.378927 -0.367700 -0.363874 -0.360209 -0.353924 -0.346998 -0.345471 -0.338393 -0.329636 -0.321214 -0.314012 -0.310589 -0.304349 -0.277132 -0.265785 -0.255371 -0.250046 -0.238500 -0.229820 -0.222423 -0.215055 -0.148365 -0.113710 -0.076700 -0.061962 -0.036288 -0.005589 -0.000691 0.031820 0.063085 0.073268 0.077219 0.090853 0.096934 0.105854 0.109955 0.120064 0.129403 0.136518 0.142292 0.148285 0.150307 0.153675 0.162364 0.170201 0.170647 0.174677 0.179438 0.183803 0.195049 0.202646 0.203864 0.215275 0.223685 0.227417 0.229811 0.234377 0.235707 0.242367 0.242833 0.252055 0.261428 0.262459 0.268197 0.272807 0.280812 0.287708 0.288496 0.303060 0.306928 0.310893 0.317997 0.324161 0.328381 0.337332 0.343517 0.344246 0.348904 0.353567 0.362362 0.370089 0.370981 0.376339 0.382719 0.387840 0.397220 0.403595 0.407767 0.411913 0.414910 0.422347 0.431555 0.445746 0.452728 0.461295 0.471810 0.476536 0.486952 0.489392 0.498254 0.515084 0.518035 0.526525 0.538911 0.547888 0.554388 0.562359 0.578650 0.581810 0.612294 0.616672 0.630579 0.651044 0.660549 0.677620 0.692566 0.698332 0.704951 0.712873 0.732148 0.743689 0.744289 0.760178 0.789220 0.798042 0.814876 0.823644 0.839488 0.862266 0.870748 0.880400 0.885664 0.918819 0.921235 0.930874 0.942800 0.964805 0.967008 0.975404 1.003650 1.009687 1.016290 1.021172 1.028852 1.048765 1.054634 1.059731 1.061373 1.078641 1.087623 1.110120 1.121675 1.133657 1.151958 1.167862 1.171952 1.197066 1.205579 1.209443 1.227653 1.239190 1.271241 1.312679 1.412879 1.421264 1.605345 1.649558 1.684446 1.719821 1.760404 1.778128 22.213249 22.416727 22.488486 22.500375 22.504084 22.555899 22.564939 22.584472 22.589069 22.631933 22.648385 22.686355 22.688682 22.709630 22.725167 22.776499 22.782917 41.473370 41.512459 41.517965 41.533070 41.537368 41.566940 29.115481 29.115729 29.115763 29.117118 29.117334 29.116605 15.955996 15.954008 15.954227 15.955640 15.954406 15.958251 15.952251 15.952203 15.951683 15.954233 15.952245 15.950917 15.953771 15.953738 15.954633 15.953751 15.955671 2.462046 2.556983 2.439410 2.606384 2.682841 2.836809 1.616413 1.571822 1.624181 1.694790 1.663820 1.803063 1.722602 1.591022 1.773867 1.597650 1.631205 1.598605 1.629627 1.777474 1.770317 1.572102 1.646164 1.685906 1.756845 1.545749 1.522329 1.631704 1.705804 1.606282 1.144664 1.544590 1.359741 1.890708 1.352258 1.440032 1.950965 1.468495 1.541194 1.414767 1.511990 1.825703 1.640998 1.483463 1.438614 2.095725 2.157198 2.101992 1.676930 1.628635 2.242281 1.916408 1.864176 1.701688 2.455917 1.740758 2.287936 1.875259 1.914722 1.832730 1.952440 1.634309 1.877528 1.942353 1.917622 2.082752 1.854616 1.679225 1.726122 1.732047 1.266460 1.609990 1.480326 1.818247 1.500439 2.042758 1.646419 1.375560 1.505939 1.682234 1.327800 1.552802 1.386880 1.585607 1.790681 1.940999 1.682921 2.064147 1.253447 1.514735 1.808992 1.302564 1.301858 1.595012 1.448602 1.617714 1.599733 1.466802 1.895697 1.510544 1.883420 1.844952 1.473900 2.157398 1.715576 1.797684 1.551433 1.984195 1.686793 1.997590 1.855184 1.877703 2.397349 2.133948 1.646755 1.839880 1.752127 2.140263 2.064766 1.856058 1.666150 2.394488 1.932257 1.828500 1.820582 2.111591 1.854787 2.509881 2.072400 1.999090 2.074647 1.916850 1.906204 2.220617 2.220058 2.340200 2.533893 1.898347 2.320135 2.377543 2.338758 2.021787 2.420601 2.153916 2.086809 2.366597 2.801860 3.253688 2.642007 2.900797 2.759497 2.414168 2.574870 2.455041 2.360362 2.334840 2.481802 2.590185 2.485425 2.424261 2.376646 2.487118 2.446548 2.371958 2.510706 2.406181 2.915853 2.997267 2.518813 2.572674 2.672016 2.837722 2.928958 2.722264 2.901339 2.859145 2.655888 2.691454 2.841360 2.825784 2.823289 2.708266 2.777523 2.687452 2.685348 2.775262 2.922924 2.884020 2.924270 2.904930 3.010082 2.971800 2.962921 3.259037 2.991661 2.763278 2.936201 3.026243 3.211165 2.746844 2.875226 2.929580 5.099445 5.196826 5.292400 5.139992 5.130443 5.358654 57.414970 57.409954 57.399372 57.397192 57.413070 57.406445 57.407358 57.410137 57.411004 57.399980 57.394109 57.394313 57.398197 57.399928 57.393976 57.388266 57.381942 105.850739 105.844015 105.844857 105.842728 105.844496 105.839523 1.099985110554D+03 PT8847.300S Thu Nov 2 02:22:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.411398 -0.120984 -0.273997 -0.393499 -0.253349 -0.304532 0.205312 -0.026093 0.347363 0.247563 -0.188828 -0.032437 -0.016378 0.021616 0.339955 -0.447328 -0.373745 -0.366740 0.127741 -0.361821 -0.819445 0.234614 -0.505606 0.273949 0.289538 0.247809 0.272415 0.272138 0.225562 0.240228 0.404627 0.406861 0.250975 0.252586 0.235326 0.00000 -18.77044 -10.05952 -10.01199 -10.00903 -10.00827 -9.99291 -9.96308 -9.96054 -9.95752 -9.94704 -9.94154 -9.94147 -9.94061 -9.94056 -9.93612 -9.93256 -9.92751 -9.90248 -1.03680 -0.99652 -0.99100 -0.96478 -0.95761 -0.95153 -0.82239 -0.80542 -0.75206 -0.73712 -0.71800 -0.70091 -0.67863 -0.65551 -0.62807 -0.62048 -0.59195 -0.57693 -0.55577 -0.53733 -0.51703 -0.50350 -0.48286 -0.47762 -0.46686 -0.46364 -0.44500 -0.44190 -0.43335 -0.42760 -0.41632 -0.40957 -0.39721 -0.39613 -0.39521 -0.38475 -0.38189 -0.37893 -0.36770 -0.36387 -0.36021 -0.35392 -0.34700 -0.34547 -0.33839 -0.32964 -0.32121 -0.31401 -0.31059 -0.30435 -0.27713 -0.26578 -0.25537 -0.25005 -0.23850 -0.22982 -0.22242 -0.21506 -0.14837 -0.11371 -0.07670 -0.06196 -0.03629 -0.00559 -0.00069 0.03182 0.06308 0.07327 0.07722 0.09085 0.09693 0.10585 0.10996 0.12006 0.12940 0.13652 0.14229 0.14828 0.15031 0.15367 0.16236 0.17020 0.17065 0.17468 0.17944 0.18380 0.19505 0.20265 0.20386 0.21527 0.22369 0.22742 0.22981 0.23438 0.23571 0.24237 0.24283 0.25206 0.26143 0.26246 0.26820 0.27281 0.28081 0.28771 0.28850 0.30306 0.30693 0.31089 0.31800 0.32416 0.32838 0.33733 0.34352 0.34425 0.34890 0.35357 0.36236 0.37009 0.37098 0.37634 0.38272 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13230 0.85942 0.94786 0.89953 1.20568 1.01691 1.23174 0.39777 0.20755 0.49295 1.13255 0.85911 0.97676 0.87700 1.28153 1.10388 0.97388 0.37547 0.27458 0.32492 1.13248 0.85924 0.96150 0.90004 1.22671 1.11836 1.03318 0.39028 0.30138 0.40132 1.13229 0.85943 0.94894 0.89698 1.01541 1.19319 1.25078 0.24118 0.35413 0.49246 1.13239 0.85928 0.95324 0.89119 1.21995 1.02264 1.17862 0.40463 0.19479 0.38281 1.13249 0.85923 0.96433 0.88763 1.04308 1.23792 1.10544 0.23349 0.45898 0.40058 1.17437 0.81361 0.74986 0.53450 0.91165 0.91639 0.76296 -0.12569 -0.13907 0.19989 1.17420 0.81377 0.73940 0.48305 0.90486 0.91046 0.83743 -0.06363 -0.05703 0.26211 1.17432 0.81373 0.75017 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0.14338 0.22215 0.23525 1.17459 0.81377 0.79941 0.27969 0.85455 0.83955 0.75378 0.08559 0.06617 0.11755 1.17437 0.81430 0.75311 0.68176 0.90977 0.73900 0.98010 0.15142 0.09185 0.20310 0.51067 0.20573 0.50856 0.19479 0.51500 0.23997 0.50912 0.21986 0.50434 0.24535 0.51095 0.27265 0.50455 0.24649 0.43493 0.17321 0.44490 0.15938 0.50807 0.24161 0.50894 0.23603 0.51246 0.24966 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.391704 -0.179671 -0.324491 -0.384790 -0.239545 -0.323178 0.201521 -0.004630 0.347219 0.273984 -0.181352 -0.044752 0.039719 0.035377 0.344770 -0.432709 -0.377249 -0.392562 0.102610 -0.347961 -0.779961 0.215363 -0.498772 0.283596 0.296650 0.245025 0.271018 0.250310 0.216405 0.248959 0.391852 0.395720 0.250312 0.255035 0.237882 0.00000 -3.21088479e-01 1.02750641e+00 -6.26143888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8161 2.6117 -1.5915 3.1654 -129.6206 -121.3830 -134.0234 -4.9814 -6.2604 -6.3996 -1.2782 6.9593 -5.6811 -4.9814 -6.2604 -6.3996 -85.2647 37.1191 -4.9961 23.0443 82.8093 -21.9547 0.3097 1.4341 -15.2451 -14.6635 -7199.8675 -2303.7531 -289.8970 46.0344 -135.3379 88.7932 2.0298 -44.0388 39.8335 -1515.7949 -1246.8445 -484.5075 -49.9084 -72.7338 62.9764 0 -1105.0403443 5.144E-9 2.294E-4 -0.9503326,5.174082,-4.2237495,-3.7035533,-4.6544608,-4.7579583 C01 [X(C17H12O6)] -0.3210885 1.0275064 -0.6261439 @ -0.000171379 0.000003461 -0.000072469 0.000062751 0.000258989 0.000166886 0.000551344 -0.000276815 -0.000107031 -0.000360338 -0.000677537 -0.000003591 0.000220188 -0.000121593 0.000277615 0.000625218 -0.000004521 0.000227594 -0.000390174 -0.000096550 -0.000038077 -0.000008213 0.000260837 -0.000226843 0.000055719 -0.000472444 -0.000138127 0.000224992 0.000066853 -0.000174847 0.000180281 -0.000137953 -0.000059242 -0.000280869 -0.000236872 0.000558183 -0.000148025 0.000357316 0.000156902 -0.000055681 -0.000150934 0.000038284 -0.000054717 -0.000322511 0.000019782 -0.000303027 0.000126117 0.000058980 0.000023148 -0.000017540 0.000047654 0.000170071 0.000079223 -0.000045007 0.000411145 0.000035892 -0.000026143 -0.000124179 -0.000093960 -0.000080997 -0.000038875 -0.000063149 0.000090759 -0.000783412 0.000027456 -0.000676713 0.000049940 -0.000063837 0.000004483 0.000048821 -0.000014106 -0.000006747 -0.000037033 0.000007852 -0.000053215 -0.000009691 -0.000000490 0.000046053 0.000006772 0.000017577 0.000039427 0.000042268 0.000068826 0.000016995 -0.000023626 0.000041968 -0.000081524 -0.000023249 0.000135750 -0.000045855 0.000103205 0.000678253 0.000023411 0.000134175 0.000638939 0.000064755 -0.000013458 -0.000021699 -0.000003147 -0.000063479 -0.000010591 0.000007774 -0.000020609 -0.000022207 -0.000005961 300.1782999999998 AuxInfo=1/0/N:21,23,18,16,17,20,15,10,9,19,7,8,13,14,11,12,22,4,1,2,3,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:35OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s7s9;s3s8s10;s7;s1s8;s14;s9;s10;s15s16;s4s13;s17s19;s15;s5s6s13;s5;s16;s17;s18;s20;s21;s21;s21;s1;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000195147 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:21,23,18,16,17,20,15,10,9,19,7,8,13,14,11,12,22,4,1,2,3,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:35OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s7s9;s3s8s10;s7;s1s8;s14;s9;s10;s15s16;s4s13;s17s19;s15;s5s6s13;s5;s16;s17;s18;s20;s21;s21;s21;s1;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3774.inp" -scrdir="/scratch/" chk=000195147-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 000195147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000788 0.000230 0.063098 0.013230 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.418656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.8205140709 254 600 254 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:21,23,18,16,17,20,15,10,9,19,7,8,13,14,11,12,22,4,1,2,3,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:35OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s7s9;s3s8s10;s7;s1s8;s14;s9;s10;s15s16;s4s13;s17s19;s15;s5s6s13;s5;s16;s17;s18;s20;s21;s21;s21;s1;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.083341 0.000000 2.525973 5.464878 0.000000 8.541541 5.206968 6.404517 0.000000 7.553497 2.713799 6.457948 4.092947 0.000000 8.878926 3.892306 7.287682 2.585244 2.319389 0.000000 5.189749 2.424089 3.705064 3.740779 2.954629 3.705973 0.000000 2.444115 3.674207 2.399272 6.554338 5.200722 6.534537 2.923920 0.000000 3.738109 2.408122 3.695639 6.286181 4.231288 5.732081 2.563433 1.429795 0.000000 4.340099 3.654404 2.413822 4.203481 4.280072 4.877419 1.424773 2.534382 2.915049 0.000000 4.977213 1.270203 4.232026 4.994163 2.985604 4.262248 1.509516 2.534127 1.490660 2.526541 0.000000 2.865521 4.171291 1.301802 5.678815 5.259470 6.205683 2.525497 1.462720 2.514290 1.476492 2.931347 0.000000 6.574408 2.930878 4.868035 2.464879 2.405827 2.420686 1.425042 4.345843 3.875584 2.459111 2.559545 3.818731 0.000000 1.373204 4.864976 2.828527 7.957208 6.486380 7.944599 4.354498 1.432597 2.475433 3.842633 3.843565 2.501407 5.773959 0.000000 2.405925 5.129805 4.260534 8.963968 6.930940 8.593660 5.243185 2.490606 2.874342 5.024521 4.364599 3.820593 6.635710 1.432304 0.000000 4.206539 2.874477 4.849080 7.492569 4.868866 6.580220 3.851993 2.450849 1.406800 4.321674 2.510315 3.794466 5.041746 2.833710 2.476781 0.000000 5.209227 4.831250 2.829143 3.666763 5.014675 5.092862 2.469057 3.828410 4.339178 1.425217 3.831066 2.498871 2.837763 4.999660 6.289496 5.745917 0.000000 3.677953 4.284353 5.057124 8.726589 6.204274 7.965530 5.005912 2.821400 2.447252 5.177996 3.813270 4.283935 6.295193 2.432900 1.409965 1.418922 6.563904 0.000000 7.170317 4.301070 5.074573 1.372500 3.606768 2.856395 2.470635 5.201961 5.032040 2.832617 3.849270 4.308422 1.438569 6.595198 7.635091 6.304463 2.437427 7.475497 0.000000 6.574311 5.088026 4.223847 2.388202 4.763519 4.278699 2.854387 4.986215 5.211448 2.452338 4.343525 3.787289 2.479594 6.260456 7.476056 6.591349 1.394818 7.580426 1.422879 0.000000 2.818473 6.615488 5.184526 10.402854 8.397730 10.098251 6.708057 3.862095 4.383068 6.362450 5.873285 5.038277 8.110797 2.538162 1.508973 3.874283 7.536461 2.565535 9.057626 8.793724 0.000000 7.684564 2.915273 6.220963 2.835832 1.369483 1.276670 2.581278 5.332142 4.532523 3.847637 3.099713 5.086614 1.485631 6.728028 7.371301 5.418727 4.304852 6.778740 2.475467 3.787999 8.869983 0.000000 8.851999 3.602311 7.912115 5.035176 1.484542 2.742480 4.402515 6.497308 5.385365 5.755770 4.211099 6.693985 3.770686 7.709513 7.971540 5.744136 6.473495 7.069650 4.848737 6.112447 9.403541 2.429663 0.000000 5.299957 2.562818 5.810545 7.588561 4.574634 6.316347 4.183782 3.436993 2.158342 4.943526 2.701100 4.669469 5.158856 3.927260 3.467033 1.093677 6.351905 2.194564 6.521487 7.022218 4.758367 5.243214 5.207262 0.000000 4.981801 5.761015 2.459425 4.559417 6.061665 6.169814 3.444814 4.126236 4.930105 2.164829 4.683318 2.670175 3.930733 5.066946 6.451870 6.313274 1.094056 6.944323 3.440020 2.174110 7.550901 5.394823 7.529658 7.040171 0.000000 4.559470 4.948765 6.130464 9.657697 6.866247 8.701261 5.977372 3.917361 3.434778 6.245539 4.685513 5.379921 7.205886 3.425106 2.158941 2.176862 7.642220 1.095987 8.445052 8.624689 2.770059 7.547944 7.561770 2.522291 8.039448 0.000000 7.359181 6.142068 4.900049 2.580778 5.677909 4.908630 3.946533 5.967231 6.279899 3.455830 5.431724 4.679329 3.456656 7.179122 8.447762 7.667620 2.182404 8.623492 2.164076 1.093032 9.716811 4.629755 6.954670 8.111829 2.544506 9.678793 0.000000 2.774093 7.100629 5.189910 10.714985 9.043043 10.577253 7.087931 4.198843 4.877870 6.603688 6.336020 5.219105 8.510198 2.837735 2.163982 4.509997 7.685700 3.292854 9.360139 8.985437 1.105673 9.379762 10.113963 5.419853 7.593789 3.543090 9.854882 0.000000 3.908792 6.951127 6.212474 11.108536 8.787784 10.580641 7.374057 4.658772 4.907883 7.191768 6.373146 5.947775 8.743917 3.464220 2.169642 4.100445 8.435739 2.683932 9.790523 9.641991 1.102351 9.365764 9.660814 4.796624 8.528436 2.428415 10.603699 1.796133 0.000000 2.784797 7.200098 5.200536 10.655350 8.705101 10.471676 7.033233 4.193975 4.880328 6.579161 6.350263 5.216573 8.420089 2.837524 2.164599 4.520686 7.667044 3.300195 9.301277 8.955440 1.105514 9.214758 9.740824 5.438288 7.597209 3.551896 9.837686 1.763540 1.797147 0.000000 1.041314 6.045459 1.579873 7.861097 7.333367 8.464188 4.769429 2.429412 3.852366 3.708767 4.857292 2.272416 6.084510 1.950661 3.261089 4.629885 4.376955 4.383299 6.503807 5.766181 3.850448 7.314324 8.712312 5.702684 4.029413 5.358044 6.477068 3.772231 4.932735 3.786041 0.000000 8.956509 4.892278 6.989269 1.020701 3.583236 1.690246 3.891474 6.806186 6.323441 4.657503 4.920681 6.119373 2.488095 8.234451 9.115784 7.409103 4.389075 8.720975 1.955221 3.240568 10.593469 2.306390 4.307008 7.357505 5.366561 9.582099 3.576005 10.962410 11.217188 10.901418 8.365051 0.000000 9.671504 4.520445 8.525526 4.801081 2.135515 2.535445 4.990570 7.331311 6.310944 6.285103 5.061732 7.361303 4.092028 8.593213 8.950412 6.778882 6.796675 8.108996 4.902476 6.228247 10.391604 2.664505 1.102042 6.286198 7.856186 8.636560 6.942114 11.088218 10.692052 10.688400 9.448181 3.997511 0.000000 9.113780 3.381457 8.276563 5.428450 2.116516 2.943664 4.694577 6.708019 5.473682 6.109959 4.279597 7.010802 4.127844 7.903592 8.066325 5.695308 6.900855 7.052195 5.259988 6.557030 9.501692 2.791246 1.102387 5.014271 7.973646 7.467371 7.419564 10.169306 9.690616 9.953948 9.027280 4.621932 1.805626 0.000000 8.826453 3.995732 8.123407 5.907892 2.057451 3.780052 4.863636 6.575214 5.455398 6.152883 4.511896 6.920146 4.461209 7.663723 7.798310 5.638615 6.974923 6.859322 5.602648 6.761685 9.159557 3.291703 1.098131 5.075569 7.982662 7.260290 7.639530 9.960110 9.345719 9.434616 8.776958 5.261000 1.820562 1.814268 0.000000 C17H12O6 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 0 300.1782999999998 AuxInfo=1/0/N:21,23,18,16,17,20,15,10,9,19,7,8,13,14,11,12,22,4,1,2,3,6,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:35OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;;;s8;s7;s2s7s9;s3s8s10;s7;s1s8;s14;s9;s10;s15s16;s4s13;s17s19;s15;s5s6s13;s5;s16;s17;s18;s20;s21;s21;s21;s1;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4912526 0.1748022 0.1331850 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= 13203 NPrTT= 69154 LenC2= 11332 LenP2D= 36378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.65176871844 -1104.75247124252 -0.100702524081 -1104.83602736765 -0.083556125131 -1104.22046405403 0.615563313616 -1104.99835780020 -0.777893746165 -1105.03667548862 -0.038317688426 -1105.03989424595 -0.003218757327 -1105.04022545514 -0.000331209190 -1105.04028940731 -0.000063952170 -1105.04029988452 -0.000010477210 -1105.04034116586 -0.000041281340 -1105.04034584578 -0.000004679918 -1105.04034244818 0.000003397603 -1105.04034659825 -0.000004150076 -1105.04034673969 -0.000000141436 -1105.04034674409 -0.000000004403 -1105.04034674471 -0.000000000618 -1105.04034674480 -0.000000000087 -1105.04034674479 0.000000000010 -1105.04034674 19 1.099985110893e+03 -6.304343068566e+03 2.238497096857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.68D+03 2.74D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 4.31D+02 2.61D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.45D+00 8.33D-02. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.14D-03 2.73D-03. 91 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.46D-07 4.55D-05. 22 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.39D-11 4.42D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 9.53D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 536 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.989 14.890 245.472 -12.966 8.146 95.559 808.328 -18.476 592.540 -72.173 50.245 167.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4724.200S Thu Nov 2 02:42:19 2017 -18.82879 -18.80617 -18.79222 -18.78879 -18.78139 -18.77044 -10.05953 -10.01199 -10.00903 -10.00827 -9.99291 -9.96308 -9.96054 -9.95752 -9.94704 -9.94154 -9.94147 -9.94061 -9.94056 -9.93612 -9.93256 -9.92752 -9.90248 -1.03680 -0.99652 -0.99100 -0.96478 -0.95761 -0.95153 -0.82239 -0.80542 -0.75206 -0.73712 -0.71800 -0.70091 -0.67863 -0.65551 -0.62807 -0.62048 -0.59195 -0.57693 -0.55577 -0.53733 -0.51703 -0.50350 -0.48286 -0.47762 -0.46686 -0.46364 -0.44500 -0.44190 -0.43335 -0.42760 -0.41632 -0.40958 -0.39721 -0.39613 -0.39521 -0.38475 -0.38189 -0.37893 -0.36770 -0.36387 -0.36021 -0.35392 -0.34700 -0.34547 -0.33839 -0.32964 -0.32121 -0.31401 -0.31059 -0.30435 -0.27713 -0.26579 -0.25537 -0.25005 -0.23850 -0.22982 -0.22242 -0.21506 -0.14837 -0.11371 -0.07670 -0.06196 -0.03629 -0.00559 -0.00069 0.03182 0.06308 0.07327 0.07721 0.09085 0.09694 0.10586 0.10996 0.12006 0.12940 0.13652 0.14229 0.14829 0.15031 0.15367 0.16237 0.17020 0.17065 0.17468 0.17943 0.18380 0.19505 0.20264 0.20387 0.21528 0.22369 0.22742 0.22981 0.23438 0.23571 0.24236 0.24284 0.25206 0.26143 0.26246 0.26820 0.27280 0.28081 0.28771 0.28850 0.30305 0.30692 0.31089 0.31800 0.32416 0.32838 0.33733 0.34352 0.34424 0.34891 0.35357 0.36236 0.37009 0.37097 0.37634 0.38272 0.38784 0.39721 0.40360 0.40778 0.41191 0.41491 0.42235 0.43157 0.44573 0.45273 0.46130 0.47181 0.47654 0.48696 0.48939 0.49825 0.51508 0.51804 0.52652 0.53891 0.54789 0.55439 0.56236 0.57866 0.58182 0.61229 0.61667 0.63058 0.65105 0.66054 0.67761 0.69257 0.69833 0.70495 0.71288 0.73215 0.74369 0.74429 0.76017 0.78921 0.79805 0.81488 0.82364 0.83950 0.86225 0.87075 0.88040 0.88566 0.91882 0.92124 0.93087 0.94279 0.96482 0.96701 0.97540 1.00365 1.00968 1.01628 1.02117 1.02885 1.04876 1.05463 1.05973 1.06136 1.07863 1.08761 1.11013 1.12165 1.13363 1.15193 1.16784 1.17196 1.19704 1.20559 1.20945 1.22766 1.23919 1.27123 1.31268 1.41288 1.42127 1.60534 1.64955 1.68445 1.71982 1.76040 1.77813 22.21325 22.41673 22.48849 22.50038 22.50408 22.55590 22.56494 22.58447 22.58907 22.63193 22.64838 22.68635 22.68868 22.70963 22.72517 22.77650 22.78292 41.47337 41.51246 41.51796 41.53307 41.53737 41.56694 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.391702 -0.179659 -0.324510 -0.384792 -0.239523 -0.323138 0.201576 -0.004555 0.347205 0.273894 -0.181400 -0.044657 0.039820 0.035358 0.344730 -0.432744 -0.377270 -0.392559 0.102605 -0.347998 -0.779906 0.215238 -0.498735 0.283617 0.296644 0.245029 0.271024 0.250296 0.216395 0.248941 0.391853 0.395718 0.250302 0.255029 0.237873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C 0.000152 -0.179659 -0.324510 0.010926 -0.239523 -0.323138 0.201576 -0.004555 0.347205 0.273894 -0.181400 -0.044657 0.039820 0.035358 0.344730 -0.149126 -0.080626 -0.147530 0.102605 -0.076973 -0.064274 0.215238 0.244469 0.00000 -3.38586000e-01 -1.05071156e+00 5.76353004e-01 3.61988957e+02 1.48896236e+01 2.45471588e+02 -1.29659646e+01 8.14556265e+00 9.55590738e+01 -8.6063 -5.8192 0.0004 0.0006 0.0008 3.6049 35.1145 48.7394 52.8868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1112 48.7261 52.8822 77.8244 90.2459 97.1693 110.4220 123.1058 149.9035 153.7828 188.9682 205.7220 235.1240 260.7331 280.9748 294.9468 305.6740 317.6145 327.9925 341.9274 387.0655 402.8105 417.6316 446.3195 461.5648 467.4336 483.9878 523.1528 531.0206 540.9220 590.3381 592.6983 656.1091 663.8860 702.2505 711.4552 724.7050 747.4236 763.1379 779.5311 790.3895 814.6951 846.4714 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