Gaussian 09 GINC-KIMIK2076 CBGUSER 000179798 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.09856099999985 0 1 AuxInfo=1/0/N:19,11,12,18,16,17,14,15,8,9,10,13,6,5,7,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.1,19.4/rA:36P4OOOOO1O1CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2;;s3s9;s8;s8;s2s6s9;s9;s10;s14;s15s16;s4;s18;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16179.inp" -scrdir="/scratch/" chk=000179798.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 000179798 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 4 5 6 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 18 19 19 19 3 4 5 7 8 13 10 18 36 13 11 12 20 10 13 14 15 21 22 23 24 25 26 16 27 17 28 17 29 30 19 31 32 33 34 35 1.687 1.6142 1.6436 1.4574 1.4831 1.3717 1.3669 1.4715 1.0018 1.2155 1.5187 1.5187 1.113 1.4116 1.4751 1.4071 1.4044 1.0957 1.0985 1.0981 1.0959 1.0993 1.097 1.3924 1.0944 1.3927 1.0959 1.4038 1.0885 1.0924 1.5145 1.1062 1.113 1.0959 1.0986 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 4 4 5 8 1 1 1 2 2 2 11 11 12 10 10 13 3 3 9 8 8 8 21 21 22 8 8 8 24 24 25 2 2 6 9 9 16 10 10 17 14 14 17 15 15 16 4 4 4 19 19 31 18 18 18 33 33 34 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 7 5 7 7 13 10 18 36 11 12 20 12 20 20 13 14 14 9 15 15 21 22 23 22 23 23 24 25 26 25 26 26 6 9 9 16 27 27 17 28 28 17 29 29 16 30 30 19 31 32 31 32 32 33 34 35 34 35 35 104.8371 91.572 117.0188 105.6964 114.6508 119.9168 118.2148 122.4907 117.9851 116.3753 102.4068 107.7398 107.1842 114.2831 112.529 111.8878 120.891 118.2579 120.8509 115.1983 122.9825 121.7051 111.331 111.1589 111.6311 108.0774 107.8532 106.5766 111.5313 110.9614 111.7225 107.5589 107.5959 107.2533 121.0627 109.9393 128.9926 120.5273 118.7581 120.7146 118.541 121.2057 120.2482 120.1303 120.0693 119.8 120.8232 119.4634 119.7124 102.8895 107.8669 109.6804 112.4919 112.4836 111.0051 111.3597 111.3418 111.0791 108.1902 108.2386 106.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 3 5 7 3 4 7 13 13 13 8 8 1 1 1 1 1 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 3 3 9 9 9 9 27 27 10 10 28 28 14 14 29 29 4 4 4 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 8 8 8 13 13 10 10 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 18 18 18 36 36 36 11 12 20 6 9 9 15 19 31 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 15 3 15 2 6 2 6 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 33 34 35 33 34 35 33 34 35 -74.0062 179.3006 54.2675 -56.2172 39.7479 174.0923 1.2015 -104.6892 123.8927 157.8131 -81.3579 39.2142 -0.5211 178.7132 143.4402 -40.3876 171.3102 -69.6056 51.4101 -179.1038 -58.5498 60.3044 64.6957 -174.7503 -55.8961 -64.3478 56.2062 175.0605 -172.4742 67.6285 -52.0095 -59.4076 -179.3048 61.0572 69.9568 -49.9405 -169.5784 -5.1119 178.6622 175.0143 -1.2115 153.4776 -27.3663 -26.6519 152.5042 1.4432 -178.5822 -178.4306 1.5439 -175.668 3.5123 0.2604 179.4408 -0.7439 179.5026 179.282 -0.4715 0.4814 -179.8847 -178.7071 0.9269 -0.2447 -179.8778 179.5094 -0.1237 175.9162 -63.2413 55.1923 60.1054 -179.0521 -60.6184 -66.1398 54.7027 173.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 10294 LenP2D= 32238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.42D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00343 0.00427 0.00507 0.00559 0.00612 0.01019 0.01531 0.01804 0.01910 0.02014 0.02080 0.02088 0.02110 0.02118 0.02144 0.02171 0.02272 0.02317 0.03629 0.04081 0.05153 0.05489 0.05637 0.05661 0.05674 0.05766 0.05794 0.05864 0.05919 0.06320 0.07745 0.11030 0.11821 0.12732 0.13411 0.14057 0.15636 0.15915 0.15949 0.15996 0.15999 0.16000 0.16002 0.16003 0.16009 0.16011 0.16017 0.16039 0.16163 0.16619 0.16919 0.19132 0.19429 0.21486 0.21549 0.22004 0.22266 0.22756 0.24516 0.24904 0.25173 0.25453 0.26964 0.28385 0.30430 0.30507 0.31086 0.32247 0.32379 0.32935 0.33179 0.33721 0.33792 0.33849 0.33905 0.33981 0.34116 0.34131 0.34154 0.34165 0.34261 0.34335 0.34547 0.34917 0.35027 0.35289 0.36014 0.39091 0.40211 0.41668 0.44110 0.45112 0.45473 0.46048 0.46828 0.47347 0.49491 0.51897 0.57068 0.60975 0.96481 RFO step: Lambda=-2.53490210D-08. 1 2 0.00082255 0.00000053 0.00000035 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.33756 3.20805 3.24671 2.98493 2.85249 2.64376 2.66986 2.86167 1.87329 2.37631 2.89121 2.90175 2.08974 2.69303 2.82330 2.68731 2.67247 2.08820 2.08471 2.08683 2.08894 2.08414 2.08727 2.66023 2.06558 2.66489 2.06850 2.67370 2.06833 2.06978 2.87889 2.08621 2.08680 2.09037 2.08413 2.08459 1.89038 1.64467 2.02506 1.80205 1.98391 2.07807 2.04215 2.18405 2.09906 1.98506 1.83561 1.89849 1.86553 1.99188 1.94587 1.91981 2.13113 2.06126 2.09000 2.05723 2.10896 2.11373 1.91734 1.93497 1.93353 1.89322 1.89128 1.89241 1.91673 1.93597 1.93030 1.88732 1.88951 1.90288 2.13720 1.93372 2.21193 2.11486 2.06037 2.10788 2.08517 2.08530 2.11272 2.08869 2.09455 2.09994 2.10198 2.08186 2.09927 1.83444 1.87391 1.89431 1.96424 1.96610 1.92507 1.90725 1.93460 1.93759 1.89296 1.89376 1.89669 -1.48250 2.96005 0.77268 -0.98529 0.74396 3.01989 -0.47973 -2.39858 1.66689 2.68465 -1.45788 0.61434 -0.03833 3.07704 2.46647 -0.76093 3.01174 -1.17650 0.90437 -3.11595 -1.02365 1.07825 1.08794 -3.10295 -1.00104 -1.10040 0.99190 3.09380 -3.11436 1.08362 -1.03001 -1.07102 3.12696 1.01334 1.13102 -0.95419 -3.06781 -0.16155 3.06610 3.02311 -0.03242 2.75487 -0.41433 -0.43048 2.68351 0.03493 -3.11898 -3.06464 0.06463 -3.04799 0.09529 0.00499 -3.13491 -0.00999 3.12866 -3.13892 -0.00028 0.02099 -3.13338 -3.12232 0.00649 -0.01859 3.13590 3.12596 -0.00273 3.11488 -1.08302 1.02675 1.08090 -3.11700 -1.00723 -1.10887 0.97642 3.08619 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00005 0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00011 0.00007 -0.00018 -0.00003 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-0.00002 3.33781 3.20809 3.24673 2.98487 2.85246 2.64379 2.66983 2.86167 1.87331 2.37629 2.89121 2.90177 2.08972 2.69302 2.82327 2.68731 2.67249 2.08819 2.08470 2.08683 2.08893 2.08416 2.08727 2.66024 2.06558 2.66488 2.06851 2.67371 2.06833 2.06978 2.87892 2.08621 2.08677 2.09036 2.08414 2.08459 1.89032 1.64472 2.02505 1.80218 1.98406 2.07780 2.04218 2.18388 2.09907 1.98498 1.83570 1.89837 1.86556 1.99188 1.94589 1.91982 2.13110 2.06129 2.09000 2.05729 2.10893 2.11370 1.91731 1.93502 1.93350 1.89326 1.89127 1.89239 1.91682 1.93597 1.93027 1.88729 1.88952 1.90284 2.13719 1.93375 2.21190 2.11485 2.06038 2.10788 2.08519 2.08528 2.11272 2.08869 2.09455 2.09994 2.10198 2.08187 2.09927 1.83439 1.87392 1.89421 1.96428 1.96602 1.92524 1.90727 1.93457 1.93765 1.89293 1.89375 1.89668 -1.48218 2.96022 0.77315 -0.98643 0.74290 3.01870 -0.48079 -2.39962 1.66572 2.68452 -1.45804 0.61413 -0.03847 3.07682 2.46591 -0.76149 3.01247 -1.17574 0.90527 -3.11698 -1.02461 1.07729 1.08701 -3.10381 -1.00191 -1.10134 0.99102 3.09292 -3.11445 1.08351 -1.03003 -1.07108 3.12688 1.01334 1.13098 -0.95425 -3.06779 -0.16171 3.06594 3.02303 -0.03250 2.75463 -0.41465 -0.43080 2.68310 0.03496 -3.11894 -3.06454 0.06475 -3.04793 0.09542 0.00506 -3.13477 -0.00995 3.12867 -3.13890 -0.00028 0.02099 -3.13340 -3.12240 0.00641 -0.01865 3.13587 3.12593 -0.00274 3.11508 -1.08287 1.02692 1.08111 -3.11684 -1.00705 -1.10886 0.97638 3.08617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.003937 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.665243e-08 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 1 1 1 1 2 2 3 4 5 6 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 18 19 19 19 3 4 5 7 8 13 10 18 36 13 11 12 20 10 13 14 15 21 22 23 24 25 26 16 27 17 28 17 29 30 19 31 32 33 34 35 1.7662 1.6976 1.7181 1.5796 1.5095 1.399 1.4128 1.5143 0.9913 1.2575 1.53 1.5355 1.1058 1.4251 1.494 1.4221 1.4142 1.105 1.1032 1.1043 1.1054 1.1029 1.1045 1.4077 1.0931 1.4102 1.0946 1.4149 1.0945 1.0953 1.5234 1.104 1.1043 1.1062 1.1029 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 4 4 5 8 1 1 1 2 2 2 11 11 12 10 10 13 3 3 9 8 8 8 21 21 22 8 8 8 24 24 25 2 2 6 9 9 16 10 10 17 14 14 17 15 15 16 4 4 4 19 19 31 18 18 18 33 33 34 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 7 5 7 7 13 10 18 36 11 12 20 12 20 20 13 14 14 9 15 15 21 22 23 22 23 23 24 25 26 25 26 26 6 9 9 16 27 27 17 28 28 17 29 29 16 30 30 19 31 32 31 32 32 33 34 35 34 35 35 108.3108 94.2325 116.0273 103.2501 113.6694 119.0648 117.0063 125.1367 120.2671 113.7357 105.1725 108.7757 106.8872 114.1265 111.4902 109.9973 122.1045 118.1015 119.7482 117.8703 120.8346 121.108 109.8554 110.8655 110.783 108.4734 108.3625 108.4272 109.8205 110.9231 110.5978 108.1354 108.2608 109.0272 122.4526 110.7938 126.7342 121.1726 118.0508 120.7728 119.4713 119.4787 121.0499 119.6733 120.0087 120.3178 120.4347 119.2821 120.2792 105.1056 107.3672 108.5361 112.5427 112.649 110.2987 109.2777 110.8444 111.0155 108.4588 108.5046 108.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 3 5 7 3 4 7 13 13 13 8 8 1 1 1 1 1 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 3 3 9 9 9 9 27 27 10 10 28 28 14 14 29 29 4 4 4 31 31 31 32 32 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 5 5 5 8 8 8 13 13 10 10 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 10 10 10 18 18 18 36 36 36 11 12 20 6 9 9 15 19 31 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 15 3 15 2 6 2 6 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 33 34 35 33 34 35 33 34 -84.9409 169.5984 44.2713 -56.4531 42.6255 173.027 -27.4865 -137.4287 95.5056 153.8193 -83.5306 35.199 -2.1964 176.3013 141.3184 -43.5984 172.56 -67.4083 51.8165 -178.5308 -58.651 61.7794 62.3345 -177.7857 -57.3552 -63.0484 56.8314 177.2619 -178.4397 62.0867 -59.015 -61.3649 179.1616 58.0599 64.8028 -54.6708 -175.7725 -9.2562 175.6747 173.2114 -1.8577 157.8427 -23.7391 -24.6645 153.7537 2.0014 -178.7046 -175.5911 3.7029 -174.6371 5.4597 0.286 -179.6172 -0.5722 179.2587 -179.8471 -0.0161 1.2025 -179.5296 -178.8958 0.3721 -1.0653 179.6741 179.1043 -0.1563 178.4693 -62.0525 58.8286 61.9309 -178.5909 -57.7098 -63.5337 55.9445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.09856099999985 AuxInfo=1/0/N:19,11,12,18,16,17,14,15,8,9,10,13,6,5,7,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.1,19.4/rA:36P4OOOOO1O1CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2;;s3s9;s8;s8;s2s6s9;s9;s10;s14;s15s16;s4;s18;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579423 0.000000 1.686979 4.011375 0.000000 1.614174 5.750152 2.616498 0.000000 1.643576 5.815889 2.387335 2.596612 0.000000 3.918527 2.253799 2.725194 3.883282 3.940958 0.000000 1.457388 6.646905 2.683963 2.586872 2.686004 5.239824 0.000000 6.498781 1.483107 5.038494 6.565489 6.430702 2.713138 7.708003 0.000000 3.851753 2.331864 2.346040 4.146040 4.640724 2.430937 4.654207 3.726900 0.000000 2.681692 3.611326 1.366865 3.287440 3.728173 3.019286 3.282239 4.910751 1.411605 0.000000 7.674341 2.339661 6.102358 7.910776 7.597093 4.102842 8.779305 1.518727 4.616521 5.844726 0.000000 7.048543 2.424594 5.761973 6.762880 7.084422 3.180117 8.317152 1.518702 4.358601 5.581160 2.551482 0.000000 4.246372 1.371742 2.753279 4.384057 4.573053 1.215465 5.367814 2.450502 1.475073 2.511279 3.608724 3.123902 0.000000 5.042191 2.727057 3.632350 5.258456 5.988283 3.625773 5.622446 4.184927 1.407074 2.419342 4.766849 4.692390 2.506870 0.000000 3.175830 4.757308 2.435315 3.838815 4.520444 4.404976 3.145039 6.151274 2.459431 1.404419 6.955008 6.790155 3.808503 2.816332 0.000000 5.318461 4.102496 4.145818 5.613978 6.508235 4.823862 5.544856 5.567766 2.430839 2.783169 6.056478 6.058201 3.784189 1.392397 2.431810 0.000000 4.538038 4.936284 3.677956 5.002292 5.883196 5.131855 4.458727 6.409653 2.811805 2.404397 7.030455 6.975191 4.286702 2.423138 1.392719 1.403760 0.000000 2.645793 5.271225 3.079070 1.471547 2.930758 3.170212 3.917940 5.800499 4.230857 3.811596 7.250686 5.812461 3.982134 5.417208 4.725964 6.086245 5.786302 0.000000 3.867867 6.003377 4.334451 2.335249 4.384999 4.111554 4.910430 6.491489 5.009352 4.748706 7.977663 6.163238 4.821208 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74218 1.22741 0.95269 1.02815 1.02838 0.11652 1.83110 1.83342 1.83133 0.16542 0.16408 0.16504 0.57141 0.60749 0.58252 0.23647 0.18214 0.27092 1.13235 0.85929 0.94593 0.90288 1.03140 1.15838 1.24937 0.17711 0.35482 0.46893 1.13221 0.85949 0.92374 0.93713 1.09227 1.17390 1.22121 0.36288 0.39938 0.48029 1.13232 0.85940 0.93002 0.96333 1.22156 1.12784 1.10592 0.45068 0.35262 0.35161 1.13221 0.85965 0.92388 0.94957 1.10128 1.16906 1.22079 0.39660 0.46206 0.48117 1.13241 0.85925 0.96592 0.85101 1.27242 1.11457 1.03511 0.40664 0.23078 0.38080 1.13252 0.85912 0.95996 0.99072 1.13072 1.08724 1.19035 0.39388 0.37840 0.45558 1.17449 0.81408 0.75321 0.52138 0.83384 0.76837 0.93328 0.01675 0.05509 0.08354 1.17424 0.81382 0.74931 0.45885 0.89810 0.89735 0.85411 -0.01973 -0.04392 0.13754 1.17439 0.81381 0.77331 0.30757 0.90214 0.84449 0.80735 0.00685 0.02910 0.09632 1.17420 0.81429 0.72761 0.68415 0.87735 0.92261 0.93135 0.13725 0.20484 0.22616 1.17420 0.81432 0.72779 0.67576 0.94030 0.92644 0.86847 0.23660 0.21775 0.12333 1.17450 0.81379 0.80415 0.19765 0.82069 0.92960 0.74760 0.04662 0.08149 0.16396 1.17438 0.81396 0.75654 0.55017 0.91549 0.90570 0.79530 0.17844 0.01386 0.20573 1.17430 0.81406 0.75040 0.54005 0.92548 0.89014 0.83424 0.18897 0.01642 0.21087 1.17436 0.81414 0.75308 0.51891 0.89052 0.92473 0.81644 0.05008 0.09727 0.20647 1.17441 0.81409 0.75938 0.52380 0.89061 0.93243 0.78665 0.03892 0.12349 0.15587 1.17441 0.81412 0.74791 0.63808 0.91667 0.76636 0.90478 0.15205 0.08134 0.07784 1.17420 0.81433 0.72755 0.67268 0.93093 0.93162 0.86750 0.21907 0.21827 0.12031 0.51057 0.26014 0.51189 0.27611 0.51095 0.25199 0.51078 0.26428 0.51138 0.26550 0.51070 0.23733 0.51042 0.26417 0.51200 0.22085 0.50483 0.19491 0.51784 0.24350 0.51610 0.24448 0.51321 0.25383 0.50239 0.20145 0.51114 0.27856 0.51090 0.25879 0.50954 0.25458 0.45271 0.11959 5.8526 -0.8371 2.4542 6.4013 -130.4650 -106.6700 -119.4784 -1.1223 -6.1401 2.0555 -11.5938 12.2011 -0.6073 -1.1223 -6.1401 2.0555 243.6576 60.7869 -37.9907 34.1813 -21.6171 32.4273 58.6541 0.1562 4.6563 7.0403 -4957.8861 -2100.7856 -1021.0504 41.2361 -468.5852 24.8298 123.4855 -380.2917 87.8712 -1114.6029 -1021.9696 -545.8617 17.2038 -118.6589 33.5299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.09856099999985 AuxInfo=1/0/N:19,11,12,18,16,17,14,15,8,9,10,13,6,5,7,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.1,19.4/rA:36P4OOOOO1O1CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2;;s3s9;s8;s8;s2s6s9;s9;s10;s14;s15s16;s4;s18;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794973 0.000000 1.766162 4.184168 0.000000 1.697628 5.983978 2.808063 0.000000 1.718086 6.245291 2.553244 2.677830 0.000000 4.028613 2.329497 2.820183 3.921585 4.353735 0.000000 1.579555 6.905905 2.839473 2.744077 2.843158 5.407469 0.000000 6.702644 1.509471 5.222563 6.680379 6.904557 2.774153 7.984149 0.000000 4.011994 2.381894 2.430926 4.488403 4.930836 2.461856 4.802884 3.787594 0.000000 2.826242 3.693811 1.412831 3.645885 3.935454 3.044138 3.421928 5.003227 1.425091 0.000000 7.916425 2.414159 6.318432 8.075773 8.024882 4.166898 9.134479 1.529961 4.752640 6.010193 0.000000 7.257555 2.475570 5.964091 6.894790 7.635629 3.301108 8.533079 1.535538 4.435448 5.671895 2.572787 0.000000 4.422886 1.399018 2.886761 4.598853 4.972780 1.257487 5.576166 2.480650 1.494029 2.554627 3.676348 3.197368 0.000000 5.214297 2.751371 3.719827 5.677491 6.266489 3.672159 5.740376 4.230637 1.422064 2.441787 4.921607 4.740285 2.522459 0.000000 3.311982 4.835258 2.458522 4.281153 4.645272 4.433523 3.221727 6.243680 2.472527 1.414213 7.145955 6.858046 3.850325 2.826210 0.000000 5.497491 4.150726 4.231667 6.107534 6.739568 4.881689 5.630433 5.634554 2.465037 2.822819 6.248649 6.099847 3.822667 1.407733 2.451914 0.000000 4.694731 5.010914 3.737100 5.499025 6.042686 5.182227 4.510780 6.500665 2.844307 2.439470 7.243276 7.030458 4.336244 2.440409 1.410197 1.414862 0.000000 2.786867 5.616565 3.345616 1.514328 3.072105 3.333984 4.139916 5.982822 4.721859 4.264927 7.429613 6.094349 4.337548 6.001231 5.238854 6.728913 6.393382 0.000000 4.030636 6.350242 4.635409 2.411735 4.523656 4.198450 5.139077 6.590782 5.595551 5.295802 8.105573 6.343843 5.176779 6.710352 6.164241 7.414383 7.162780 1.523443 0.000000 6.288377 2.114515 4.923641 6.255157 6.253021 2.410215 7.682153 1.105841 4.016329 5.010756 2.191641 2.177648 2.568825 4.772771 6.356665 6.163774 6.838753 5.417714 6.128695 0.000000 8.691365 3.394344 7.168544 8.746921 8.672996 4.833978 9.989229 2.170325 5.753844 6.979095 1.105026 2.847341 4.558569 5.988359 8.168777 7.331081 8.317061 7.947219 8.548601 2.550980 0.000000 7.766789 2.644876 6.114265 8.145094 7.751953 4.337349 8.940714 2.181769 4.727658 5.866213 1.103182 3.524043 3.788125 4.953238 6.966895 6.209578 7.111920 7.591245 8.446503 2.525939 1.791824 0.000000 8.434777 2.670908 6.791465 8.597856 8.723145 4.764861 9.545318 2.181573 4.907437 6.261688 1.104301 2.822875 4.060203 4.755087 7.258018 5.995712 7.140481 8.061674 8.660219 3.108298 1.791483 1.790716 0.000000 8.081404 3.440498 6.853869 7.635547 8.311109 4.089196 9.429155 2.175069 5.487606 6.683677 2.840658 1.105417 4.171329 5.833946 7.912295 7.198941 8.126596 6.675142 6.840420 2.545296 2.669066 3.850850 3.187695 0.000000 6.591972 2.749297 5.484711 6.037347 7.053568 2.805922 7.878035 2.187184 4.187623 5.277023 3.523389 1.102878 2.971714 4.663313 6.472965 5.973961 6.758813 5.199434 5.313323 2.495565 3.849165 4.353287 3.830002 1.788082 0.000000 7.796076 2.719923 6.445740 7.465356 8.350043 4.005069 8.947943 2.184318 4.583062 5.919381 2.826855 1.104537 3.613236 4.551639 6.956664 5.825426 6.907742 6.815428 6.993908 3.097164 3.206395 3.826824 2.627580 1.790842 1.797396 0.000000 6.135863 2.377040 4.587329 6.464998 7.087628 3.906200 6.775619 3.727882 2.163090 3.425464 4.241178 4.140216 2.698932 1.093056 3.919145 2.179684 3.437641 6.593366 7.204557 4.481108 5.295119 4.403098 3.894164 5.208368 4.257685 3.770965 0.000000 2.984925 5.806781 2.691597 4.144484 4.346372 5.122946 2.427459 7.164745 3.457398 2.172947 8.101126 7.794598 4.724725 3.920716 1.094605 3.449523 2.186128 5.322519 6.285056 7.168626 9.100940 7.873002 8.277748 8.823634 7.343406 7.959599 5.013569 0.000000 6.568273 4.784101 5.325637 7.135958 7.830453 5.810326 6.615028 6.214249 3.453643 3.917323 6.665566 6.590707 4.693241 2.172754 3.443828 1.094513 2.182483 7.751621 8.350632 6.873965 7.742363 6.664064 6.239908 7.672738 6.558534 6.146993 2.514394 4.356424 0.000000 5.345828 6.077201 4.621000 6.192254 6.742910 6.257346 4.851986 7.572749 3.939538 3.429197 8.267115 8.074825 5.431113 3.435328 2.167767 2.182705 1.095280 7.228279 7.949552 7.930682 9.350915 8.114124 8.107491 9.175780 7.798216 7.894921 4.348560 2.510558 2.519624 0.000000 3.059475 6.248849 3.794286 2.123672 2.735165 3.926860 4.422845 6.500940 5.471304 4.937513 7.881822 6.736440 5.007685 6.822663 5.921186 7.566475 7.168688 1.103974 2.197539 5.783960 8.325754 7.955898 8.618181 7.218823 5.906261 7.554801 7.422810 5.897483 8.619720 7.991655 0.000000 2.958393 4.547782 2.878892 2.139127 3.230703 2.243469 4.442587 4.885166 3.898532 3.696168 6.325948 5.072616 3.311684 5.205452 4.867235 6.092157 5.942268 1.104288 2.199091 4.330422 6.858073 6.496393 6.966002 5.685336 4.242468 5.818281 5.706029 5.154412 7.106730 6.877288 1.812197 0.000000 4.904578 6.472380 5.324819 3.390142 5.146579 4.352629 6.133855 6.455875 6.116605 6.007841 7.956558 6.094124 5.443569 7.236618 7.007753 8.084366 7.972867 2.158059 1.106174 5.924698 8.262982 8.369054 8.568017 6.422584 5.067509 6.828290 7.599879 7.214669 9.001111 8.821922 2.544158 2.556256 0.000000 4.249034 6.034001 4.657522 2.669422 5.082216 4.115269 5.223779 6.376484 5.208591 5.024564 7.902371 5.982915 4.908601 6.158500 5.803778 6.807603 6.638469 2.175527 1.102873 6.095334 8.406036 8.322886 8.329384 6.565307 4.917243 6.486252 6.615407 6.025026 7.671155 7.401796 3.110401 2.530881 1.792342 0.000000 4.308921 7.392648 5.261446 2.644321 4.783351 5.222674 5.190561 7.681930 6.454816 5.980050 9.192626 7.442325 6.171540 7.556049 6.690979 8.130985 7.731839 2.177864 1.103115 7.202254 9.641315 9.503692 9.747493 7.930481 6.404026 8.073036 8.125203 6.650511 9.066916 8.421684 2.542532 3.112927 1.793054 1.792256 0.000000 2.303388 5.908472 2.478109 3.470395 0.991304 4.247932 3.360074 6.568300 4.740041 3.836246 7.550374 7.473584 4.748998 6.062324 4.611815 6.584990 5.964923 3.728685 5.238825 5.902274 8.205315 7.162733 8.272796 8.142653 7.023161 8.192823 6.844990 4.406800 7.664636 6.701283 3.415785 3.621220 5.773984 5.749781 5.623776 0.000000 0.4193411 0.2261797 0.1705646 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= 224 226 226 226 226 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58419 LenC2= 10167 LenP2D= 31516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.82D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1258.19159116556 -1258.06449100276 0.127100162799 -1258.54666827921 -0.482177276442 -1258.73540071513 -0.188732435925 -1258.82219436329 -0.086793648161 -1258.82661797271 -0.004423609414 -1258.82781471830 -0.001196745589 -1258.82818512426 -0.000370405960 -1258.82821427243 -0.000029148175 -1258.82823321321 -0.000018940782 -1258.82823160245 0.000001610762 -1258.82823386212 -0.000002259667 -1258.82823390798 -0.000000045860 -1258.82823394681 -0.000000038834 -1258.82823395173 -0.000000004921 -1258.82823395185 -0.000000000116 -1258.82823395188 -0.000000000033 -1258.82823395193 -0.000000000047 -1258.82823395 18 1.255033154184e+03 -6.366296060742e+03 2.148595342022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30259248e+00 -3.29340040e-01 9.65553301e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.060483515 -0.063071003 0.006049600 0.011130990 0.015280266 0.000270446 0.013402689 -0.002089033 -0.010384912 -0.015691011 -0.006564274 0.032863676 0.009765654 -0.034036782 -0.030071693 -0.033020043 -0.057648669 -0.006079230 -0.089763874 0.099012177 -0.040692313 0.002391370 0.001378777 -0.003942229 -0.002745536 0.005514732 0.000012789 0.014828105 0.010542024 0.009654477 0.007122915 -0.000523376 -0.004839016 -0.004601565 -0.007560618 0.006657284 0.022259135 0.042373878 0.004388352 0.011784851 -0.003302409 0.004817122 -0.009670041 -0.000953936 -0.006515857 0.002396118 0.009716139 0.004304913 -0.001861285 0.011777904 0.004144089 0.004837209 -0.010696578 0.013087310 -0.001827228 -0.002448746 0.007197405 0.003391438 0.000777604 0.004098174 0.003415560 -0.005349983 -0.000151113 -0.001479652 0.000010037 -0.003817294 -0.000352792 0.001654066 0.004849862 0.004181025 -0.004650288 -0.001018392 -0.002673987 -0.001614646 -0.000317344 0.003065946 0.005257851 0.000873867 -0.000820584 -0.000161599 -0.000362036 0.001189349 -0.002302299 -0.000354981 0.002061245 0.003061717 0.002036854 -0.001135419 0.001693184 -0.000157888 0.002015639 -0.000127211 0.000964062 -0.005679825 -0.003943528 -0.000906389 0.003146913 -0.005244596 0.001740448 0.003028295 0.003038163 0.000508829 -0.002703313 -0.001978709 -0.001781246 -0.011871807 0.003179763 0.002872374 0.099012177 0.019313237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.86603339183 -1258.86604631333 -0.000012921496 -1258.86604567290 0.000000640423 -1258.86604641552 -0.000000742613 -1258.86604641948 -0.000000003959 -1258.86604642890 -0.000000009421 -1258.86604642924 -0.000000000346 -1258.86604642930 -0.000000000060 -1258.86604642927 0.000000000031 -1258.86604643 9 1.253445140871e+03 -6.248717969290e+03 2.091144521542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -76.533089 -18.815143 -18.807079 -18.805076 -18.803536 -18.765119 -18.760680 -10.038321 -9.993166 -9.969889 -9.951721 -9.940952 -9.927547 -9.926399 -9.920871 -9.920346 -9.898889 -9.898087 -9.891207 -6.501336 -4.718126 -4.717642 -4.716847 -1.010000 -1.002181 -0.957489 -0.941414 -0.931661 -0.895354 -0.796154 -0.735152 -0.705063 -0.697410 -0.689054 -0.635586 -0.613206 -0.597694 -0.572006 -0.560396 -0.542120 -0.511341 -0.502436 -0.482933 -0.475094 -0.440918 -0.432868 -0.423829 -0.418062 -0.411749 -0.405209 -0.398550 -0.394377 -0.391048 -0.369280 -0.364735 -0.360684 -0.352993 -0.351108 -0.345919 -0.341327 -0.334128 -0.329053 -0.326016 -0.322288 -0.321171 -0.307880 -0.302595 -0.295633 -0.288879 -0.268637 -0.259930 -0.256016 -0.250483 -0.246272 -0.230222 -0.225752 -0.091655 -0.075634 -0.048647 -0.011392 -0.005485 0.012167 0.049972 0.062270 0.073195 0.077636 0.082935 0.091758 0.103284 0.106982 0.109628 0.118267 0.123040 0.126015 0.133450 0.140011 0.148925 0.156611 0.157750 0.167990 0.169169 0.171467 0.174154 0.180965 0.183656 0.193733 0.200414 0.203867 0.210303 0.216550 0.238832 0.244897 0.256705 0.258110 0.262511 0.266085 0.273418 0.276641 0.278080 0.282674 0.288167 0.294023 0.304268 0.317877 0.322004 0.327523 0.335079 0.337303 0.352320 0.357809 0.363553 0.369197 0.375200 0.388260 0.390732 0.396882 0.402108 0.411047 0.413441 0.426635 0.440932 0.446620 0.455029 0.461295 0.473242 0.485658 0.504411 0.519732 0.524270 0.551109 0.566325 0.581293 0.605237 0.609997 0.618666 0.640458 0.645749 0.662905 0.676346 0.707109 0.722471 0.727689 0.745877 0.765166 0.784862 0.795205 0.814402 0.830050 0.838029 0.846372 0.854922 0.873705 0.898966 0.903298 0.918430 0.941337 0.944772 0.949526 0.966197 0.986079 0.993945 0.998384 1.008609 1.021618 1.040614 1.058076 1.076547 1.081798 1.087526 1.098061 1.107585 1.110009 1.122578 1.138442 1.157721 1.223423 1.234323 1.246654 1.256949 1.272877 1.313708 1.368387 1.421275 1.458252 1.535030 1.617774 1.708612 1.755040 1.767417 4.599564 4.636772 4.723446 6.194628 22.255821 22.473538 22.489706 22.511301 22.561810 22.571339 22.616180 22.621540 22.625487 22.652542 22.673922 22.761374 41.391543 41.473857 41.482535 41.517756 41.544951 41.559254 166.544100 106.133617 29.116423 29.115569 29.117685 29.117363 29.116675 29.118444 15.956457 15.956694 15.960835 15.959294 15.953061 15.955859 15.954404 15.955583 15.953927 15.956166 15.956303 15.956545 15.610697 14.677605 14.678169 14.674782 2.464307 2.496833 2.675516 2.724581 2.808490 2.848677 1.580762 1.540453 1.658192 1.670853 1.693672 1.368132 1.964272 1.850937 1.600078 1.619502 1.792857 1.551180 1.667363 1.549923 1.729613 1.528684 1.341277 1.285303 1.500613 1.343232 1.872416 1.340862 2.019994 1.486917 1.491312 1.671288 1.345113 1.092094 1.503336 1.417001 1.862326 1.423208 1.547358 1.495002 1.384093 1.656493 1.999142 1.859066 1.839562 2.249485 2.070054 2.298491 2.259802 2.291529 1.367178 2.254163 1.817829 1.923635 3.159283 1.755043 1.947778 2.543924 2.731022 2.351513 2.189745 2.087808 1.594530 1.652771 1.848927 1.095170 1.514552 1.268092 1.300677 1.385477 1.185293 1.205909 1.608346 1.084429 1.844327 1.517258 1.180966 1.467049 1.225644 1.083908 1.119898 1.273746 1.290169 1.496690 1.313025 1.622188 1.620967 1.542914 1.345670 1.438464 1.375158 1.593950 1.527201 1.431240 1.467303 1.369468 1.496457 1.406223 1.697185 1.649197 1.440149 1.424419 1.765632 1.840630 1.684194 1.804392 1.774590 2.056539 1.742431 1.885230 2.190915 1.893739 2.203468 2.053255 2.331928 2.075211 2.159791 2.141000 2.425271 2.376294 2.155827 1.952120 2.033185 2.673166 2.480451 1.915756 2.398891 2.198329 2.375481 3.263246 2.062121 2.450600 2.316430 2.269664 2.492189 2.460430 2.601220 2.597661 2.640541 2.783096 2.573509 2.669892 2.883359 2.767567 2.761235 2.763246 2.764269 2.853576 2.911343 2.902113 2.899696 3.045133 2.944562 2.984579 2.884050 2.866723 2.912216 2.953455 2.920340 2.832401 2.845070 2.875676 2.691867 2.619246 2.609837 2.665400 2.937200 2.793176 2.669866 2.686613 2.799068 2.927894 2.846291 2.794306 2.757693 2.828353 2.984358 2.846743 3.467824 3.838002 3.352426 4.913164 5.151045 5.113771 5.354052 5.323441 11.469534 11.462962 11.519775 25.411301 57.409372 57.413648 57.406525 57.406039 57.404316 57.400757 57.375515 57.395414 57.381634 57.395254 57.397558 57.382221 105.856069 105.849424 105.846988 105.848771 105.842850 105.840859 431.409840 1.253445140871D+03 PT8822.900S Sat Oct 7 06:19:19 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 36 P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.463333 -0.280472 -0.582486 -0.495299 -0.696263 -0.248904 -0.578495 0.045975 0.080334 0.244655 -0.699813 -0.704946 0.219955 -0.309571 -0.344944 -0.245981 -0.199660 -0.273556 -0.676461 0.229292 0.212000 0.237063 0.224943 0.223119 0.251975 0.225406 0.267149 0.300261 0.238651 0.239423 0.232964 0.296166 0.210299 0.230307 0.235881 0.427703 0.00000 -18.76512 -18.76068 -10.03832 -9.99317 -9.96989 -9.95172 -9.94095 -9.92755 -9.92640 -9.92087 -9.92035 -9.89889 -9.89809 -9.89121 -6.50134 -4.71813 -4.71764 -4.71685 -1.01000 -1.00218 -0.95749 -0.94141 -0.93166 -0.89535 -0.79615 -0.73515 -0.70506 -0.69741 -0.68905 -0.63559 -0.61321 -0.59769 -0.57201 -0.56040 -0.54212 -0.51134 -0.50244 -0.48293 -0.47509 -0.44092 -0.43287 -0.42383 -0.41806 -0.41175 -0.40521 -0.39855 -0.39438 -0.39105 -0.36928 -0.36473 -0.36068 -0.35299 -0.35111 -0.34592 -0.34133 -0.33413 -0.32905 -0.32602 -0.32229 -0.32117 -0.30788 -0.30259 -0.29563 -0.28888 -0.26864 -0.25993 -0.25602 -0.25048 -0.24627 -0.23022 -0.22575 -0.09165 -0.07563 -0.04865 -0.01139 -0.00549 0.01217 0.04997 0.06227 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74228 1.22727 0.95452 1.02670 1.04967 0.22322 1.82837 1.83068 1.82862 0.16587 0.16449 0.16591 0.53775 0.57652 0.54000 0.25312 0.18739 0.29580 1.13242 0.85926 0.94882 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0.18003 0.00248 0.21945 1.17435 0.81407 0.75250 0.54565 0.93350 0.88781 0.80861 0.18565 0.00933 0.22622 1.17439 0.81416 0.75342 0.52815 0.89461 0.92476 0.79442 0.04321 0.09501 0.21790 1.17444 0.81412 0.75969 0.53187 0.89472 0.93353 0.76613 0.02573 0.12036 0.18382 1.17447 0.81413 0.75045 0.64190 0.91836 0.71645 0.92989 0.15714 0.06215 0.08634 1.17422 0.81436 0.72739 0.67721 0.93176 0.92079 0.86645 0.21856 0.20457 0.12415 0.51290 0.25469 0.50782 0.28257 0.50901 0.25582 0.50857 0.26985 0.50773 0.27665 0.50910 0.24181 0.50816 0.27198 0.51170 0.21771 0.50492 0.19671 0.51481 0.24930 0.51434 0.24768 0.51367 0.25145 0.50730 0.20075 0.50611 0.28426 0.50851 0.25839 0.50824 0.25800 0.46555 0.12837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.401802 -0.295440 -0.564008 -0.499551 -0.672697 -0.259504 -0.582026 0.041536 0.104234 0.250166 -0.683320 -0.680886 0.209293 -0.312260 -0.337700 -0.240039 -0.204403 -0.251278 -0.659471 0.232406 0.209608 0.235169 0.221583 0.215614 0.249094 0.219863 0.270591 0.298370 0.235887 0.237980 0.234874 0.291951 0.209626 0.233100 0.233754 0.406079 0.00000 2.31137677e+00 -3.71305983e-01 4.00048503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8749 -0.9438 1.0168 6.0365 -132.2293 -105.0349 -114.7498 1.1898 -0.1861 0.4361 -14.8913 12.3031 2.5882 1.1898 -0.1861 0.4361 274.8824 41.5548 -75.2661 39.6025 -38.1068 16.9397 42.1193 -9.9886 3.9265 7.7711 -5465.0741 -2368.6519 -886.9682 3.6519 -442.9660 -9.7369 181.7118 -341.6554 178.7161 -1227.4177 -1029.7624 -608.5845 38.6794 -125.6391 12.0335 0 -1258.8660464 5.377E-9 1.233E-5 -11.071323,9.1470384,1.9242847,0.884578,-0.1383618,0.3242244 C01 [X(C12H17O6P1)] 2.3113768 -0.371306 0.4000485 @ -0.000034843 -0.000032768 0.000008688 -0.000003798 -0.000008600 0.000009901 0.000044046 0.000035954 0.000000581 0.000050455 0.000012359 0.000023430 -0.000003427 0.000020108 0.000015609 0.000006331 0.000019557 0.000001722 -0.000005235 -0.000005343 -0.000023836 0.000009025 0.000002193 -0.000012627 0.000002000 0.000003340 0.000007720 -0.000015610 -0.000036283 -0.000003544 -0.000003655 -0.000008069 -0.000004173 0.000007082 -0.000007082 -0.000008119 -0.000015233 -0.000005748 -0.000006309 0.000001106 -0.000007804 0.000005176 0.000008821 0.000005749 0.000003699 0.000000928 0.000001220 0.000004039 -0.000000756 -0.000001001 0.000005272 -0.000024253 0.000003531 -0.000039481 0.000001182 -0.000005500 0.000000032 -0.000001310 0.000004325 -0.000002355 -0.000000007 -0.000000554 0.000001819 0.000002296 -0.000001387 -0.000000741 -0.000002006 -0.000000766 -0.000004243 -0.000003492 -0.000003136 0.000003227 -0.000003558 -0.000003385 0.000000518 -0.000003487 -0.000003100 -0.000002410 0.000001676 -0.000000446 0.000002039 -0.000000634 0.000003024 0.000005183 0.000001855 -0.000000987 0.000004353 0.000003420 0.000001332 0.000005613 -0.000005661 0.000000499 -0.000000630 -0.000005052 0.000006536 0.000010314 -0.000003673 0.000000302 -0.000000756 0.000000174 -0.000000891 -0.000000495 -0.000001757 -0.000000237 0.000000482 -0.000002951 0.000013061 -0.000009697 271.09856099999985 AuxInfo=1/0/N:19,11,12,18,16,17,14,15,8,9,10,13,6,5,7,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.1,19.4/rA:36P4OOOOO1O1CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2;;s3s9;s8;s8;s2s6s9;s9;s10;s14;s15s16;s4;s18;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000179798 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.09856099999985 0 1 AuxInfo=1/0/N:19,11,12,18,16,17,14,15,8,9,10,13,6,5,7,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.1,19.4/rA:36P4OOOOO1O1CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2;;s3s9;s8;s8;s2s6s9;s9;s10;s14;s15s16;s4;s18;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13609.inp" -scrdir="/scratch/" chk=000179798-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 000179798 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000038 0.104401 0.020353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.512762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.2622307170 232 536 232 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.09856099999985 AuxInfo=1/0/N:19,11,12,18,16,17,14,15,8,9,10,13,6,5,7,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.1,19.4/rA:36P4OOOOO1O1CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2;;s3s9;s8;s8;s2s6s9;s9;s10;s14;s15s16;s4;s18;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794973 0.000000 1.766162 4.184168 0.000000 1.697628 5.983977 2.808062 0.000000 1.718086 6.245291 2.553244 2.677831 0.000000 4.028613 2.329497 2.820182 3.921584 4.353735 0.000000 1.579556 6.905906 2.839473 2.744078 2.843158 5.407469 0.000000 6.702644 1.509471 5.222563 6.680379 6.904557 2.774153 7.984149 0.000000 4.011995 2.381894 2.430927 4.488403 4.930836 2.461856 4.802885 3.787593 0.000000 2.826242 3.693811 1.412831 3.645885 3.935454 3.044138 3.421929 5.003227 1.425091 0.000000 7.916425 2.414159 6.318432 8.075773 8.024882 4.166899 9.134480 1.529962 4.752640 6.010193 0.000000 7.257555 2.475570 5.964092 6.894789 7.635630 3.301109 8.533079 1.535539 4.435447 5.671896 2.572788 0.000000 4.422886 1.399019 2.886760 4.598852 4.972780 1.257487 5.576166 2.480651 1.494028 2.554627 3.676348 3.197369 0.000000 5.214297 2.751371 3.719827 5.677491 6.266488 3.672159 5.740377 4.230638 1.422064 2.441787 4.921607 4.740285 2.522459 0.000000 3.311983 4.835258 2.458522 4.281154 4.645272 4.433523 3.221728 6.243680 2.472527 1.414213 7.145956 6.858047 3.850325 2.826209 0.000000 5.497491 4.150726 4.231667 6.107533 6.739568 4.881688 5.630433 5.634554 2.465037 2.822819 6.248649 6.099848 3.822667 1.407734 2.451914 0.000000 4.694731 5.010914 3.737101 5.499025 6.042686 5.182227 4.510780 6.500665 2.844307 2.439470 7.243276 7.030459 4.336244 2.440409 1.410197 1.414862 0.000000 2.786866 5.616565 3.345615 1.514327 3.072105 3.333984 4.139916 5.982822 4.721859 4.264927 7.429613 6.094349 4.337548 6.001230 5.238854 6.728913 6.393382 0.000000 4.030636 6.350242 4.635408 2.411734 4.523657 4.198450 5.139077 6.590782 5.595550 5.295801 8.105573 6.343843 5.176779 6.710351 6.164241 7.414382 7.162780 1.523444 0.000000 6.288376 2.114515 4.923641 6.255156 6.253021 2.410215 7.682153 1.105840 4.016328 5.010756 2.191641 2.177648 2.568825 4.772771 6.356665 6.163774 6.838753 5.417714 6.128695 0.000000 8.691365 3.394344 7.168543 8.746920 8.672995 4.833977 9.989229 2.170325 5.753843 6.979095 1.105026 2.847341 4.558569 5.988359 8.168777 7.331081 8.317061 7.947218 8.548600 2.550979 0.000000 7.766789 2.644876 6.114265 8.145093 7.751953 4.337350 8.940715 2.181769 4.727658 5.866214 1.103182 3.524044 3.788126 4.953239 6.966895 6.209578 7.111920 7.591245 8.446503 2.525939 1.791824 0.000000 8.434777 2.670907 6.791464 8.597855 8.723145 4.764860 9.545318 2.181573 4.907436 6.261688 1.104301 2.822875 4.060203 4.755086 7.258018 5.995712 7.140481 8.061673 8.660219 3.108298 1.791483 1.790716 0.000000 8.081404 3.440498 6.853868 7.635546 8.311108 4.089196 9.429155 2.175069 5.487605 6.683677 2.840659 1.105417 4.171329 5.833946 7.912295 7.198941 8.126596 6.675141 6.840420 2.545296 2.669066 3.850851 3.187696 0.000000 6.591973 2.749297 5.484711 6.037347 7.053568 2.805923 7.878036 2.187184 4.187623 5.277023 3.523389 1.102878 2.971714 4.663313 6.472965 5.973962 6.758813 5.199435 5.313323 2.495565 3.849165 4.353288 3.830002 1.788081 0.000000 7.796077 2.719924 6.445741 7.465356 8.350043 4.005070 8.947944 2.184319 4.583062 5.919382 2.826855 1.104538 3.613237 4.551639 6.956664 5.825427 6.907743 6.815428 6.993908 3.097164 3.206395 3.826825 2.627580 1.790843 1.797396 0.000000 6.135863 2.377040 4.587329 6.464998 7.087628 3.906199 6.775619 3.727882 2.163090 3.425464 4.241177 4.140216 2.698932 1.093056 3.919145 2.179684 3.437641 6.593366 7.204556 4.481108 5.295119 4.403099 3.894164 5.208368 4.257685 3.770965 0.000000 2.984925 5.806781 2.691597 4.144484 4.346371 5.122945 2.427459 7.164745 3.457398 2.172947 8.101127 7.794598 4.724725 3.920716 1.094605 3.449523 2.186128 5.322519 6.285056 7.168626 9.100940 7.873003 8.277747 8.823634 7.343407 7.959599 5.013569 0.000000 6.568273 4.784102 5.325637 7.135958 7.830453 5.810327 6.615028 6.214250 3.453644 3.917323 6.665566 6.590707 4.693241 2.172754 3.443828 1.094513 2.182483 7.751621 8.350631 6.873965 7.742363 6.664065 6.239907 7.672739 6.558534 6.146993 2.514394 4.356425 0.000000 5.345829 6.077201 4.621001 6.192254 6.742910 6.257346 4.851987 7.572750 3.939539 3.429197 8.267115 8.074825 5.431113 3.435327 2.167767 2.182705 1.095280 7.228279 7.949552 7.930682 9.350915 8.114124 8.107491 9.175780 7.798216 7.894921 4.348560 2.510559 2.519624 0.000000 3.059475 6.248849 3.794286 2.123672 2.735166 3.926861 4.422845 6.500941 5.471305 4.937513 7.881822 6.736440 5.007685 6.822663 5.921187 7.566475 7.168688 1.103974 2.197539 5.783960 8.325754 7.955898 8.618181 7.218823 5.906262 7.554802 7.422810 5.897483 8.619721 7.991655 0.000000 2.958393 4.547782 2.878891 2.139127 3.230703 2.243469 4.442587 4.885166 3.898532 3.696167 6.325949 5.072616 3.311684 5.205452 4.867235 6.092156 5.942268 1.104287 2.199091 4.330421 6.858073 6.496393 6.966002 5.685335 4.242469 5.818282 5.706028 5.154411 7.106729 6.877287 1.812198 0.000000 4.904578 6.472380 5.324819 3.390141 5.146580 4.352630 6.133855 6.455875 6.116604 6.007841 7.956558 6.094123 5.443569 7.236618 7.007754 8.084366 7.972868 2.158060 1.106175 5.924698 8.262981 8.369054 8.568017 6.422583 5.067509 6.828290 7.599879 7.214669 9.001111 8.821922 2.544159 2.556256 0.000000 4.249034 6.034000 4.657521 2.669421 5.082216 4.115269 5.223779 6.376483 5.208591 5.024564 7.902371 5.982915 4.908601 6.158499 5.803777 6.807602 6.638469 2.175527 1.102873 6.095333 8.406036 8.322885 8.329383 6.565306 4.917243 6.486251 6.615406 6.025026 7.671155 7.401796 3.110402 2.530881 1.792342 0.000000 4.308921 7.392648 5.261446 2.644320 4.783351 5.222674 5.190561 7.681930 6.454816 5.980050 9.192627 7.442325 6.171540 7.556048 6.690979 8.130985 7.731839 2.177864 1.103116 7.202255 9.641315 9.503693 9.747493 7.930481 6.404027 8.073037 8.125203 6.650511 9.066917 8.421684 2.542532 3.112927 1.793055 1.792257 0.000000 2.303388 5.908472 2.478109 3.470396 0.991304 4.247932 3.360074 6.568299 4.740041 3.836245 7.550374 7.473584 4.748998 6.062323 4.611816 6.584990 5.964923 3.728684 5.238824 5.902274 8.205314 7.162733 8.272796 8.142652 7.023162 8.192823 6.844989 4.406799 7.664636 6.701283 3.415785 3.621220 5.773985 5.749781 5.623776 0.000000 C12H17O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.09856099999985 AuxInfo=1/0/N:19,11,12,18,16,17,14,15,8,9,10,13,6,5,7,4,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1,15.1,19.4/rA:36P4OOOOO1O1CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s2;;s3s9;s8;s8;s2s6s9;s9;s10;s14;s15s16;s4;s18;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193411 0.2261797 0.1705646 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= 11628 NPrTT= 58419 LenC2= 10167 LenP2D= 31516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.82D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1258.21373049896 -1257.80416247384 0.409568025118 -1258.37887794805 -0.574715474208 -1258.73571695500 -0.356839006948 -1258.84639371348 -0.110676758478 -1258.85850596849 -0.012112255015 -1258.86505339151 -0.006547423020 -1258.86580613318 -0.000752741665 -1258.86597310425 -0.000166971075 -1258.86598607441 -0.000012970156 -1258.86602157742 -0.000035503008 -1258.86601801015 0.000003567263 -1258.86602230723 -0.000004297080 -1258.86602230335 0.000000003886 -1258.86602235352 -0.000000050175 -1258.86602236182 -0.000000008297 -1258.86602236263 -0.000000000813 -1258.86602236266 -0.000000000028 -1258.86602236269 -0.000000000034 -1258.86602236 19 1.253445316005e+03 -6.248718075522e+03 2.091144506438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605134. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.61D+02 9.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.68D+02 3.05D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.05D-01 7.17D-02. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.56D-04 9.87D-04. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.67D-08 1.96D-05. 9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.48D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 7.39D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.731 7.252 205.179 6.246 -13.010 124.059 359.272 15.756 379.469 15.700 -46.728 207.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2525.700S Sat Oct 7 06:30:14 2017 -76.53308 -18.81514 -18.80709 -18.80507 -18.80354 -18.76513 -18.76068 -10.03833 -9.99315 -9.96989 -9.95172 -9.94095 -9.92754 -9.92640 -9.92087 -9.92034 -9.89889 -9.89808 -9.89121 -6.50133 -4.71812 -4.71764 -4.71684 -1.01000 -1.00218 -0.95749 -0.94141 -0.93167 -0.89536 -0.79615 -0.73515 -0.70506 -0.69741 -0.68905 -0.63558 -0.61321 -0.59769 -0.57200 -0.56040 -0.54212 -0.51134 -0.50244 -0.48293 -0.47509 -0.44092 -0.43287 -0.42383 -0.41806 -0.41175 -0.40521 -0.39855 -0.39438 -0.39104 -0.36928 -0.36473 -0.36068 -0.35299 -0.35111 -0.34592 -0.34133 -0.33413 -0.32905 -0.32601 -0.32229 -0.32117 -0.30788 -0.30260 -0.29563 -0.28888 -0.26864 -0.25994 -0.25602 -0.25049 -0.24627 -0.23023 -0.22575 -0.09165 -0.07564 -0.04864 -0.01139 -0.00549 0.01217 0.04998 0.06228 0.07321 0.07763 0.08293 0.09176 0.10328 0.10699 0.10963 0.11827 0.12304 0.12602 0.13345 0.14001 0.14893 0.15662 0.15775 0.16801 0.16916 0.17146 0.17416 0.18097 0.18366 0.19373 0.20041 0.20386 0.21030 0.21658 0.23885 0.24492 0.25670 0.25811 0.26252 0.26608 0.27342 0.27665 0.27807 0.28267 0.28817 0.29403 0.30429 0.31787 0.32201 0.32752 0.33507 0.33732 0.35231 0.35779 0.36352 0.36921 0.37519 0.38826 0.39073 0.39686 0.40217 0.41104 0.41349 0.42667 0.44089 0.44664 0.45504 0.46133 0.47326 0.48567 0.50442 0.51974 0.52424 0.55112 0.56634 0.58128 0.60523 0.60998 0.61869 0.64047 0.64575 0.66291 0.67635 0.70712 0.72249 0.72771 0.74587 0.76520 0.78487 0.79522 0.81443 0.83005 0.83804 0.84641 0.85492 0.87372 0.89897 0.90332 0.91841 0.94134 0.94478 0.94954 0.96620 0.98607 0.99396 0.99839 1.00862 1.02162 1.04064 1.05809 1.07655 1.08179 1.08753 1.09809 1.10758 1.11002 1.12258 1.13845 1.15773 1.22343 1.23432 1.24666 1.25694 1.27288 1.31368 1.36839 1.42125 1.45824 1.53502 1.61778 1.70858 1.75506 1.76744 4.59956 4.63677 4.72344 6.19463 22.25582 22.47354 22.48971 22.51130 22.56181 22.57134 22.61619 22.62155 22.62549 22.65255 22.67393 22.76138 41.39155 41.47385 41.48254 41.51775 41.54495 41.55925 166.54410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.401849 -0.295438 -0.564101 -0.499572 -0.672721 -0.259517 -0.582017 0.041569 0.103965 0.250445 -0.683266 -0.680789 0.209311 -0.312247 -0.337803 -0.240040 -0.204391 -0.251130 -0.659541 0.232386 0.209604 0.235165 0.221562 0.215587 0.249066 0.219832 0.270632 0.298421 0.235874 0.237977 0.234844 0.291909 0.209631 0.233116 0.233766 0.406063 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 P O O O O O O C C C C C C C C C C C C 1.401849 -0.295438 -0.564101 -0.499572 -0.266658 -0.259517 -0.582017 0.273955 0.103965 0.250445 -0.016936 0.003695 0.209311 -0.041615 -0.039382 -0.004166 0.033587 0.275623 0.016973 0.00000 -2.35277062e+00 -3.12984055e-01 7.91454941e-02 2.06730965e+02 7.25209260e+00 2.05179254e+02 6.24594163e+00 -1.30102845e+01 1.24059430e+02 -24.3677 -5.5479 -0.0014 -0.0008 0.0006 3.7392 7.4856 18.3708 33.2481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.7934 18.3386 33.1860 45.6419 54.7956 66.3041 70.1753 94.8271 108.5190 125.4587 128.1661 143.9622 177.2003 186.1875 204.7024 225.0766 246.1272 252.1592 265.7621 280.2843 287.6869 320.0217 347.3158 366.7373 386.4240 395.6333 420.5168 433.3420 456.9708 492.2453 527.5641 559.4616 611.2936 647.0457 679.2420 682.4917 723.3380 759.3442 774.1479 788.3610 791.5907 820.0787 851.6854 867.3089 887.9382 903.5747 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