Gaussian 09 GINC-KIMIK2069 CBGUSER 000209412 EM64L-G09RevD.01 12-Nov-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 212.1808999999999 0 1 AuxInfo=1/0/N:12,15,11,10,14,7,8,6,13,9,5,4,3,2,1/CRV:2.2,5.2,12.1,15.3/rA:35S3OOO1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s2s5;s8;s7;s10;s3;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9666.inp" -scrdir="/scratch/" chk=000209412.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 000209412 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 32 16 16 16 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 3 4 9 13 6 7 9 16 8 17 18 11 19 20 10 21 22 23 24 12 25 26 27 28 29 30 31 32 14 33 34 15 35 1.647 1.717 1.4545 1.4404 1.4305 1.5423 1.5407 1.54 1.1226 1.5342 1.108 1.1069 1.5261 1.1138 1.1087 1.5353 1.1079 1.1071 1.1051 1.1077 1.5271 1.1075 1.1076 1.0966 1.0958 1.0961 1.0957 1.096 1.096 1.4474 1.1145 1.1164 1.2046 1.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 6 6 7 7 9 5 5 5 8 8 17 5 5 5 11 11 19 6 6 6 10 10 21 2 2 2 5 5 23 8 8 8 12 12 25 7 7 7 27 27 28 10 10 10 30 30 31 3 3 3 14 14 33 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 9 13 7 9 16 9 16 16 8 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 5 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 94.5678 113.3205 104.1284 123.6893 118.0922 112.5341 109.5712 108.115 111.9802 107.371 107.0207 112.2025 109.5288 109.8633 109.1996 109.8661 105.9865 114.5132 108.9513 108.8274 109.7496 109.3753 104.9881 111.4571 109.9088 109.9888 109.7914 109.8251 105.71 109.8784 109.7726 101.7105 113.3249 112.5817 108.9416 111.6544 109.888 109.9029 109.6974 109.6801 105.8528 111.4785 110.9174 111.7701 107.3708 107.4604 107.6299 111.2013 111.6071 111.6208 107.4135 107.4275 107.3401 110.724 102.7102 110.2437 111.718 111.4638 109.6519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 A62 A63 13 14 13 14 14 15 14 15 15 35 15 35 4 4 4 4 -1 -1 -2 -2 180.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9837 179.8932 180.4086 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 3 4 2 4 1 1 1 1 1 1 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 3 3 9 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 13 13 5 23 24 14 33 34 8 17 18 8 17 18 8 17 18 11 19 20 11 19 20 11 19 20 2 23 24 2 23 24 2 23 24 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 12 25 26 12 25 26 12 25 26 30 31 32 30 31 32 30 31 32 -46.6627 60.8609 133.1943 17.7501 -89.1918 36.0751 151.3389 80.7909 -159.8085 -43.0244 -66.4 172.1577 56.1276 168.3196 46.8773 -69.1529 52.0132 -69.4291 174.5407 -62.8369 173.8475 59.8952 61.1195 -62.1961 -176.1484 178.3139 54.9983 -58.954 -139.0576 97.7373 -26.4686 95.3435 -27.8617 -152.0676 -22.0609 -145.2661 90.528 -178.606 59.4368 -56.5508 -56.9752 -178.9324 65.08 58.868 -63.0892 -179.0768 62.5661 -177.8392 -57.7216 -174.5483 -54.9537 65.164 -59.8691 59.7255 179.8432 -179.8033 -57.8469 58.2519 -57.7783 64.1782 -179.723 58.047 -179.9966 -63.8977 -179.9542 -60.0277 60.0923 57.9796 177.9062 -61.9738 -57.8812 62.0454 -177.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 210 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= 9045 NPrTT= 44330 LenC2= 7965 LenP2D= 25324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00266 0.00302 0.00312 0.00361 0.00406 0.00438 0.00482 0.00544 0.01058 0.01387 0.01525 0.03236 0.03373 0.03468 0.03492 0.03497 0.03631 0.04695 0.04782 0.04791 0.04821 0.04862 0.04935 0.05130 0.05430 0.05487 0.05555 0.05590 0.05657 0.06228 0.08136 0.08324 0.08379 0.08593 0.08839 0.10284 0.10490 0.11383 0.11933 0.12196 0.12249 0.12466 0.12533 0.13936 0.15005 0.15654 0.15963 0.15985 0.16006 0.16028 0.16061 0.16252 0.16270 0.17301 0.18693 0.19274 0.20539 0.21911 0.21926 0.22164 0.22696 0.23424 0.24132 0.26455 0.27351 0.28791 0.28953 0.29211 0.29685 0.29872 0.30320 0.30765 0.31777 0.32005 0.32183 0.32516 0.32799 0.32833 0.32847 0.32861 0.32877 0.32931 0.33025 0.33419 0.33618 0.34092 0.34129 0.34166 0.34188 0.34598 0.35214 0.37111 0.38307 0.40868 0.41791 0.47360 0.66210 1.01517 RFO step: Lambda=-3.56728194D-08. 1 2 0.00125499 0.00000093 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.47476 3.60993 3.06408 2.80937 2.80244 2.94097 2.93682 2.91651 2.09836 2.92071 2.09858 2.09693 2.92225 2.09122 2.09203 2.92228 2.09448 2.09790 2.09687 2.09049 2.91762 2.09649 2.09608 2.08955 2.08877 2.08919 2.08904 2.09071 2.09092 2.77618 2.08900 2.10399 2.32967 2.03161 1.72719 1.87027 1.80768 2.02103 1.98369 1.99241 1.88638 1.87820 1.95835 1.87398 1.86907 1.99309 1.89774 1.91542 1.89397 1.90506 1.85328 2.01619 1.88406 1.89176 1.90729 1.90583 1.85167 1.96665 1.91920 1.91020 1.89979 1.90771 1.85702 1.89027 1.91392 1.87352 1.93276 1.94039 1.91182 1.96975 1.90473 1.90677 1.91153 1.91289 1.85460 1.95112 1.92325 1.95490 1.87439 1.88640 1.87011 1.94609 1.93749 1.93694 1.88142 1.88112 1.87800 1.94949 1.84018 1.91324 1.94004 1.92337 1.89519 3.15179 3.13686 3.15978 3.13050 -1.36917 0.50352 2.04324 0.11988 -2.47923 -0.36829 1.70733 1.85841 -2.31552 -0.27856 -1.01924 -3.13691 1.12606 3.07178 0.95411 -1.06610 1.05871 -1.05895 -3.07917 -1.00918 3.13368 1.13522 1.14456 -0.99576 -2.99422 -3.08952 1.05334 -0.94513 -2.99246 1.19150 -0.93814 1.07861 -1.02061 3.13293 -0.97341 -3.07264 1.08091 -3.05914 1.10130 -0.93268 -0.93939 -3.06214 1.18707 1.07312 -1.04962 -3.08360 1.05886 -3.14134 -1.06129 -3.09639 -1.01341 1.06665 -1.07807 1.00491 3.08497 -3.12627 -0.99674 1.02418 -0.99255 1.13698 -3.12528 1.02904 -3.12461 -1.10369 3.13769 -1.04738 1.04032 1.01199 3.11010 -1.08538 -1.01621 1.08190 -3.11358 -0.00001 -0.00006 0.00008 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 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 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00020 -0.00004 0.00011 -0.00001 -0.00001 0.00007 -0.00008 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00007 0.00000 -0.00002 0.00006 0.00006 -0.00004 -0.00007 -0.00005 0.00011 0.00001 0.00004 0.00001 0.00002 -0.00003 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-0.00008 -0.00009 -0.00010 -0.00009 -0.00010 0.00010 -0.00031 0.00008 -0.00008 0.00004 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00012 -0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00009 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00008 -0.00008 0.00004 0.00005 0.00002 0.00002 -0.00012 -0.00007 -0.00053 -0.00024 -0.00017 -0.00108 -0.00112 0.00039 0.00031 0.00039 0.00087 0.00090 0.00093 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00004 0.00000 0.00001 0.00000 0.00016 0.00019 0.00017 0.00010 0.00013 0.00011 0.00012 0.00015 0.00013 -0.00017 -0.00017 -0.00018 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00013 0.00012 0.00013 0.00013 0.00013 0.00014 0.00013 0.00013 0.00014 0.00014 0.00017 0.00014 0.00017 0.00016 0.00013 0.00017 0.00015 0.00012 0.00016 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00010 -0.00035 0.00019 -0.00008 0.00003 0.00009 -0.00010 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00003 0.00011 -0.00006 -0.00008 -0.00002 0.00007 0.00002 0.00007 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00007 -0.00005 -0.00009 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00016 0.00003 -0.00005 -0.00020 0.00000 0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00006 0.00001 -0.00002 -0.00017 -0.00008 -0.00018 -0.00020 -0.00018 -0.00014 -0.00014 0.00143 0.00130 0.00138 -0.00004 -0.00004 -0.00006 -0.00041 -0.00039 -0.00040 -0.00040 -0.00038 -0.00039 -0.00043 -0.00041 -0.00043 -0.00029 -0.00025 -0.00030 -0.00038 -0.00035 -0.00039 -0.00024 -0.00021 -0.00025 -0.00067 -0.00069 -0.00063 -0.00059 -0.00061 -0.00055 -0.00070 -0.00071 -0.00066 0.00038 0.00037 0.00036 0.00039 0.00038 0.00037 0.00041 0.00040 0.00039 0.00041 0.00035 0.00039 0.00046 0.00040 0.00044 0.00045 0.00039 0.00042 0.00001 0.00002 0.00002 0.00005 0.00006 0.00006 0.00003 0.00004 0.00004 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 3.47465 3.60959 3.06426 2.80929 2.80247 2.94106 2.93672 2.91649 2.09838 2.92071 2.09858 2.09692 2.92228 2.09122 2.09204 2.92230 2.09448 2.09790 2.09691 2.09046 2.91762 2.09649 2.09608 2.08954 2.08878 2.08919 2.08904 2.09071 2.09092 2.77617 2.08899 2.10398 2.32968 2.03162 1.72724 1.87026 1.80769 2.02106 1.98380 1.99235 1.88630 1.87818 1.95842 1.87400 1.86914 1.99309 1.89777 1.91539 1.89394 1.90508 1.85329 2.01622 1.88413 1.89171 1.90721 1.90583 1.85170 1.96667 1.91923 1.91019 1.89977 1.90770 1.85702 1.89042 1.91396 1.87348 1.93256 1.94039 1.91189 1.96974 1.90474 1.90675 1.91153 1.91290 1.85460 1.95112 1.92320 1.95491 1.87437 1.88641 1.87016 1.94609 1.93749 1.93693 1.88142 1.88112 1.87800 1.94947 1.84015 1.91319 1.94005 1.92343 1.89520 3.15178 3.13669 3.15970 3.13032 -1.36937 0.50334 2.04311 0.11974 -2.47779 -0.36699 1.70871 1.85837 -2.31556 -0.27862 -1.01965 -3.13729 1.12566 3.07139 0.95374 -1.06649 1.05828 -1.05936 -3.07960 -1.00947 3.13343 1.13492 1.14418 -0.99610 -2.99461 -3.08977 1.05313 -0.94538 -2.99314 1.19081 -0.93878 1.07802 -1.02122 3.13238 -0.97411 -3.07335 1.08025 -3.05876 1.10167 -0.93231 -0.93900 -3.06175 1.18745 1.07353 -1.04922 -3.08321 1.05927 -3.14099 -1.06090 -3.09593 -1.01301 1.06708 -1.07762 1.00530 3.08539 -3.12626 -0.99672 1.02421 -0.99250 1.13704 -3.12522 1.02907 -3.12457 -1.10365 3.13758 -1.04748 1.04022 1.01188 3.11000 -1.08549 -1.01634 1.08179 -3.11370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.006081 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.767225e-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 1 1 1 2 3 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 3 4 9 13 6 7 9 16 8 17 18 11 19 20 10 21 22 23 24 12 25 26 27 28 29 30 31 32 14 33 34 15 35 1.8388 1.9103 1.6214 1.4867 1.483 1.5563 1.5541 1.5433 1.1104 1.5456 1.1105 1.1096 1.5464 1.1066 1.1071 1.5464 1.1083 1.1102 1.1096 1.1062 1.5439 1.1094 1.1092 1.1057 1.1053 1.1056 1.1055 1.1064 1.1065 1.4691 1.1055 1.1134 1.2328 1.0751 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 6 6 7 7 9 5 5 5 8 8 17 5 5 5 11 11 19 6 6 6 10 10 21 2 2 2 5 5 23 8 8 8 12 12 25 7 7 7 27 27 28 10 10 10 30 30 31 3 3 3 14 14 33 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 9 13 7 9 16 9 16 16 8 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 5 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 98.9609 107.1584 103.5726 115.7967 113.6572 114.1567 108.0817 107.6131 112.2049 107.371 107.0898 114.1959 108.7326 109.7454 108.5167 109.1517 106.185 115.5189 107.9489 108.3899 109.2798 109.1959 106.0928 112.6807 109.9623 109.4464 108.8499 109.3039 106.3993 108.3042 109.6598 107.3449 110.7391 111.1761 109.5393 112.8584 109.1331 109.2496 109.5224 109.6007 106.2607 111.7909 110.1942 112.0074 107.3945 108.0828 107.1494 111.5026 111.01 110.9785 107.7974 107.7803 107.6017 111.6974 105.4343 109.6204 111.1561 110.2012 108.5863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 A61 A62 13 14 13 14 15 14 15 35 15 4 4 4 -1 -1 -2 180.5844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7289 181.0423 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 3 4 2 4 1 1 1 1 1 1 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 25 25 25 26 26 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 2 3 3 9 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 13 13 5 23 24 14 33 34 8 17 18 8 17 18 8 17 18 11 19 20 11 19 20 11 19 20 2 23 24 2 23 24 2 23 24 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 12 25 26 12 25 26 12 25 26 30 31 32 30 31 32 30 31 -78.4475 28.8498 117.0693 6.8686 -142.0493 -21.1016 97.8229 106.4789 -132.6694 -15.9602 -58.3982 -179.7316 64.5186 176.0002 54.6668 -61.083 60.6599 -60.6736 -176.4233 -57.8218 179.5469 65.0433 65.5787 -57.0527 -171.5563 -177.0167 60.3519 -54.1517 -171.4555 68.2679 -53.7517 61.7998 -58.4768 179.5036 -55.7725 -176.0491 61.9313 -175.2759 63.0997 -53.4384 -53.8232 -175.4476 68.0143 61.4855 -60.139 -176.677 60.668 -179.9856 -60.8073 -177.4103 -58.064 61.1144 -61.769 57.5774 176.7557 -179.122 -57.109 58.6814 -56.8689 65.1441 -179.0654 58.9599 -179.0271 -63.2366 179.7762 -60.0106 59.606 57.9826 178.1958 -62.1876 -58.2247 61.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1808999999999 AuxInfo=1/0/N:12,15,11,10,14,7,8,6,13,9,5,4,3,2,1/CRV:2.2,5.2,12.1,15.3/rA:35S3OOO1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s2s5;s8;s7;s10;s3;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.646958 0.000000 1.716953 2.472002 0.000000 1.454459 2.593164 2.506493 0.000000 3.492870 2.440304 3.953646 3.453694 0.000000 4.945980 3.661310 5.242589 4.995745 1.542326 0.000000 3.734256 3.321177 3.974465 3.164876 1.540678 2.563933 0.000000 5.980504 4.828091 6.488819 5.752758 2.553622 1.534232 3.127628 0.000000 2.723813 1.440438 2.867129 3.285166 1.540020 2.518277 2.553716 3.888327 0.000000 7.370254 6.085630 7.764458 7.246546 3.916039 2.536559 4.530120 1.535254 5.043827 0.000000 4.492493 4.151960 4.120859 4.058670 2.579472 3.129883 1.526087 3.857668 3.100956 4.962314 0.000000 8.486799 7.303203 9.015273 8.189357 5.087131 3.896445 5.489243 2.533640 6.371769 1.527107 6.007013 0.000000 2.703252 3.671981 1.430544 2.780267 4.565430 5.855423 4.083926 6.979394 3.802532 8.281144 3.923273 9.453381 0.000000 3.322625 4.655362 2.367875 3.340491 5.846478 7.214463 5.333551 8.287330 5.078993 9.640680 5.267663 10.767547 1.447398 0.000000 4.164550 5.628778 3.429596 4.149313 6.963050 8.368542 6.437940 9.407761 6.198909 10.790164 6.421414 11.885684 2.652026 1.204630 0.000000 3.416691 2.419520 4.338070 3.302337 1.122594 2.171557 2.160243 2.719739 2.154992 4.153347 3.513561 5.133601 5.049759 6.176408 7.202723 0.000000 5.164687 3.660463 5.513985 5.479822 2.179211 1.108008 3.510786 2.167864 2.649996 2.749453 4.081012 4.174095 6.341612 7.674440 8.811467 2.561531 0.000000 5.393791 4.194170 5.342518 5.459473 2.182655 1.106856 2.784200 2.175581 2.835459 2.774505 2.760471 4.192906 5.809664 7.233038 8.424136 3.094308 1.768712 0.000000 3.041762 3.114922 3.441031 2.179436 2.174622 3.512957 1.113846 4.076059 2.808966 5.544801 2.172181 6.436388 3.437908 4.522338 5.553636 2.443276 4.336479 3.824144 0.000000 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H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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2.787338 2.780663 0.000000 4.049057 2.456270 4.963702 4.218930 0.000000 5.272552 3.811462 5.904850 5.159039 1.556293 0.000000 4.236215 2.981690 5.628989 4.210688 1.554100 2.610910 0.000000 6.608454 5.047232 7.372293 6.518779 2.604336 1.545574 3.144522 0.000000 2.823192 1.486657 3.476672 3.056943 1.543349 2.508973 2.571002 3.922878 0.000000 7.843105 6.350907 8.404605 7.619637 3.976809 2.573592 4.606821 1.546403 5.075453 0.000000 4.501566 3.776845 5.955730 3.903320 2.622445 3.164924 1.546388 3.750100 3.193794 4.943168 0.000000 9.165556 7.611905 9.837477 8.971603 5.178220 3.953995 5.558247 2.574883 6.441225 1.543939 5.917189 0.000000 2.849910 3.896617 1.482986 2.899390 5.615449 6.275489 6.297626 7.810372 4.076820 8.659910 6.316139 10.159949 0.000000 3.752170 5.125230 2.443026 3.771175 7.013792 7.724791 7.575981 9.256292 5.484459 10.111538 7.508813 11.612420 1.469089 0.000000 4.744037 6.244711 3.537004 4.743225 8.210469 8.946970 8.701634 10.476078 6.689793 11.332254 8.581222 12.833876 2.701811 1.232810 0.000000 4.426825 2.625443 5.235827 4.941969 1.110406 2.168149 2.163022 2.832821 2.149922 4.232809 3.540652 5.284558 6.093757 7.476747 8.664316 0.000000 5.490589 4.013049 5.764585 5.510485 2.182977 1.110520 3.549144 2.170770 2.682399 2.755658 4.175762 4.210024 6.093660 7.562016 8.793889 2.488685 0.000000 5.313318 4.156786 5.953580 4.862802 2.195500 1.109645 2.901308 2.178398 2.751440 2.825980 2.875183 4.251570 6.084843 7.495421 8.693798 3.091495 1.775257 0.000000 3.699710 2.579590 5.276946 3.942724 2.167910 3.539158 1.106627 4.140937 2.766985 5.643079 2.178532 6.563683 6.124992 7.301586 8.369222 2.466899 4.340294 3.882580 0.000000 5.275097 3.912678 6.656543 5.308446 2.174020 2.883405 1.107057 2.833336 3.506882 4.315401 2.177765 4.994627 7.371638 8.664800 9.794772 2.432567 3.866458 3.326444 1.769005 0.000000 6.752881 5.300619 7.762094 6.541891 2.885344 2.187900 2.834963 1.108349 4.293508 2.174240 3.226518 2.786448 8.205524 9.609882 10.804175 3.246341 3.092625 2.516270 3.866391 2.302388 0.000000 6.824215 5.111498 7.569196 6.984725 2.803314 2.182600 3.403434 1.110160 4.198572 2.181483 4.366941 2.810782 8.182486 9.629871 10.851516 2.579576 2.553920 3.095223 4.220394 2.923373 1.776422 0.000000 2.771511 2.133393 3.491246 2.396968 2.196821 2.825198 2.820350 4.282891 1.109614 5.304600 2.858109 6.714784 3.734196 5.103096 6.289259 3.085494 3.124608 2.610480 3.109787 3.853632 4.516737 4.796561 0.000000 3.343418 2.101071 3.378248 3.707015 2.199812 2.708047 3.536247 4.157817 1.106239 5.099955 4.196974 6.528890 3.902212 5.356076 6.582845 2.511949 2.406004 3.035358 3.783188 4.349917 4.769465 4.364500 1.809997 0.000000 7.876837 6.568188 8.429826 7.430812 4.273817 2.790852 4.805519 2.178712 5.195970 1.109414 4.796643 2.181592 8.508560 9.924851 11.121863 4.775861 3.048588 2.587397 5.893391 4.658616 2.533562 3.094708 5.191812 5.262855 0.000000 7.961661 6.437965 8.280266 7.847304 4.235364 2.805013 5.171511 2.180063 5.141189 1.109197 5.638264 2.182442 8.516016 9.974080 11.197871 4.363904 2.526337 3.173032 6.142466 4.998197 3.089828 2.529912 5.461286 4.925630 1.774894 0.000000 5.333380 4.526153 6.592279 4.605723 2.916885 2.873192 2.209859 3.270450 3.625405 4.213447 1.105740 5.167920 6.795328 8.038155 9.136077 3.889407 3.909958 2.341663 3.111415 2.553057 2.691359 4.098895 3.218491 4.465245 3.904243 4.989163 0.000000 5.059907 4.510628 6.690798 4.441853 3.563679 4.170967 2.189328 4.518717 4.174597 5.706561 1.105328 6.488074 7.088671 8.178300 9.181220 4.344127 5.219028 3.911946 2.506048 2.501850 3.793191 5.063640 3.851014 5.222325 5.563346 6.503757 1.781899 0.000000 3.766167 3.432809 5.185577 2.908856 2.921155 3.547538 2.212426 4.469986 2.917802 5.586401 1.105550 6.717372 5.408492 6.533729 7.574283 3.918834 4.395317 3.098785 2.553008 3.112492 4.127393 5.122312 2.275139 3.920411 5.338461 6.155878 1.789910 1.778942 0.000000 10.035575 8.519972 10.597164 9.774475 6.113531 4.771575 6.567544 3.538552 7.275343 2.203870 6.821156 1.105473 10.818868 12.265637 13.481756 6.255725 4.885450 4.946216 7.597366 6.059139 3.803952 3.826026 7.488914 7.271000 2.528381 2.531008 5.988159 7.409746 7.562595 0.000000 9.370206 7.703204 10.032512 9.360325 5.327577 4.284655 5.753500 2.843276 6.658647 2.198323 6.365460 1.106357 10.492429 11.956349 13.186303 5.201580 4.458618 4.821985 6.660647 5.089341 3.148112 2.626965 7.096790 6.706818 3.108237 2.548221 5.762512 6.916053 7.208182 1.787107 0.000000 9.294668 7.809855 10.154335 9.008963 5.355296 4.272960 5.421294 2.839676 6.698486 2.198005 5.625577 1.106465 10.483968 11.912658 13.119002 5.550625 4.774024 4.454154 6.426553 4.750394 2.597391 3.174874 6.887660 6.957334 2.548036 3.108625 4.844769 6.031100 6.516581 1.787000 1.785679 0.000000 3.632495 4.258546 2.072160 3.720352 5.695153 6.143631 6.607559 7.681013 4.179245 8.383948 6.704995 9.908288 1.105451 2.133655 3.262514 6.125634 5.777829 5.978982 6.567601 7.636652 8.206367 8.044912 3.929452 3.722574 8.240608 8.110841 7.052488 7.584613 5.873509 10.490971 10.234727 10.336422 0.000000 2.741352 3.799431 2.132540 2.182673 5.233636 5.817134 5.766747 7.340390 3.761733 8.169355 5.553338 9.661712 1.113384 2.127790 3.257829 5.889211 5.776967 5.466152 5.687105 6.861001 7.635481 7.835049 3.144272 3.790813 7.913088 8.134682 5.980264 6.302127 4.576117 10.313813 10.085128 9.903820 1.801730 0.000000 5.682944 7.248309 4.547140 5.671899 9.260294 10.014580 9.702268 11.541561 7.746694 12.399133 9.546262 13.900864 3.776893 2.307876 1.075083 9.707288 9.868560 9.746030 9.330420 10.796195 11.851213 11.917808 7.335410 7.653715 12.172398 12.267348 10.117879 10.095086 8.521975 14.545271 14.259104 14.174567 4.295510 4.289987 0.000000 1.1269587 0.1663294 0.1571371 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= 189 190 190 190 190 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 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= 9045 NPrTT= 44330 LenC2= 7715 LenP2D= 24073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.98D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1053.18525471173 -1053.04169567239 0.143559039339 -1053.19886711679 -0.157171444393 -1052.87199709841 0.326870018376 -1053.71771547884 -0.845718380431 -1053.72836491431 -0.010649435468 -1053.73252856319 -0.004163648878 -1053.73291355825 -0.000384995066 -1053.73304863286 -0.000135074606 -1053.73306232107 -0.000013688215 -1053.73293947957 0.000122841502 -1053.73293859053 0.000000889039 -1053.73293975036 -0.000001159830 -1053.73293987039 -0.000000120032 -1053.73293990370 -0.000000033305 -1053.73293991009 -0.000000006391 -1053.73293991025 -0.000000000161 -1053.73293991023 0.000000000023 -1053.73293991026 -0.000000000031 -1053.73293991 19 1.050885908538e+03 -4.829650648523e+03 1.547950822194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42039814e-01 -6.40734934e-01 2.54323007e-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 16 8 8 8 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 1 1 1 -0.092617849 0.005432261 -0.130459325 0.033730576 -0.005861936 -0.048822692 -0.011432004 -0.053626843 -0.014562137 0.048118330 0.081006776 0.149313399 0.002440794 0.000255684 -0.005236929 -0.000597000 0.002761502 0.000372122 -0.003407620 0.012999699 0.006376762 0.000759362 -0.004603117 0.000031680 0.017184421 -0.009331899 -0.000106132 0.000573840 0.000066362 0.000149196 0.002714818 -0.002272283 0.003189092 0.005773253 -0.001140730 -0.000783684 0.008397736 -0.013531622 0.019619756 0.034054834 -0.014000406 -0.000776052 -0.018635561 0.005962630 0.004471945 0.000266282 -0.008506471 0.000025482 0.000243385 0.001083062 -0.000983842 0.001191312 -0.001321443 -0.000083169 0.004222355 -0.002342476 -0.001041944 -0.000976447 -0.000813865 -0.000102254 0.001870886 -0.001021374 0.000219277 -0.000374515 0.001035179 -0.001954404 0.000949067 -0.000747222 -0.001598755 0.002279710 -0.000930201 0.004345570 -0.000822699 -0.000772808 0.000989793 -0.000917229 0.000522151 -0.001060054 0.004255336 -0.003851870 0.000209364 -0.001364064 0.000313086 0.005882009 -0.004538486 -0.004506643 -0.000952698 0.006425482 -0.002384556 -0.001473432 -0.000829008 0.006018873 -0.002944341 -0.000761894 0.000194695 0.006734893 -0.000624682 0.006165002 0.004167051 -0.005282422 -0.003572173 0.000117119 -0.032270300 0.011322974 0.006727334 0.149313399 0.025524373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.79535707043 -1053.79536424959 -0.000007179157 -1053.79536148292 0.000002766669 -1053.79536432284 -0.000002839921 -1053.79536440777 -0.000000084932 -1053.79536443888 -0.000000031105 -1053.79536444073 -0.000000001856 -1053.79536444077 -0.000000000033 -1053.79536444080 -0.000000000029 -1053.79536444 9 1.049277756033e+03 -4.684346922192e+03 1.476614983221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 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 -88.260758 -18.807450 -18.802048 -18.801567 -9.979880 -9.952485 -9.922761 -9.914726 -9.909528 -9.896698 -9.892348 -9.891814 -9.889456 -9.882219 -9.878705 -7.852997 -5.873555 -5.872190 -5.866599 -0.985684 -0.924346 -0.913643 -0.745687 -0.712777 -0.705711 -0.670581 -0.658312 -0.634958 -0.610883 -0.572985 -0.560572 -0.518854 -0.492031 -0.489830 -0.473413 -0.453165 -0.437790 -0.435146 -0.420767 -0.416302 -0.405928 -0.391507 -0.377024 -0.361527 -0.359966 -0.353671 -0.345074 -0.336080 -0.329250 -0.322449 -0.310571 -0.296722 -0.293583 -0.286428 -0.281068 -0.276999 -0.273030 -0.270790 -0.264981 -0.255317 -0.252856 -0.243426 -0.240806 -0.112922 -0.099661 -0.039017 -0.016768 0.003724 0.067038 0.073792 0.083705 0.089648 0.097124 0.104635 0.107589 0.115942 0.121591 0.130531 0.137396 0.141723 0.147046 0.149071 0.156464 0.163715 0.171731 0.175174 0.181110 0.184595 0.188864 0.190332 0.199324 0.205548 0.207793 0.217588 0.222062 0.225006 0.228704 0.238319 0.248404 0.259339 0.261562 0.264271 0.273471 0.274583 0.279724 0.301031 0.314195 0.319539 0.326459 0.336486 0.344560 0.346797 0.359004 0.364396 0.377224 0.390701 0.411140 0.418113 0.421570 0.432327 0.439856 0.453240 0.465007 0.470468 0.478615 0.481100 0.486747 0.505563 0.513873 0.534410 0.546326 0.565043 0.599076 0.603029 0.629233 0.661768 0.666925 0.684613 0.737449 0.751163 0.786244 0.821968 0.834594 0.849157 0.854110 0.866880 0.906248 0.920912 0.940078 0.945369 0.951994 0.963881 0.983934 0.986861 1.005086 1.012036 1.026070 1.063688 1.079389 1.083458 1.084909 1.103072 1.120578 1.131472 1.141393 1.154565 1.187786 1.191654 1.215776 1.233613 1.259731 1.298759 1.318686 1.337603 1.339662 1.376582 1.487812 1.560545 1.709757 5.017439 5.026433 5.050751 7.245031 22.311025 22.463161 22.545711 22.584285 22.593321 22.609762 22.646125 22.668000 22.673044 22.685687 22.745008 41.354583 41.430331 41.508816 191.459146 121.097024 29.118118 29.118961 29.118863 15.959050 15.958068 15.952917 15.956517 15.958563 15.957827 15.958943 15.958040 15.958449 15.957687 15.957583 18.404794 17.468760 17.472610 17.478700 2.544681 2.627954 2.758428 1.396118 1.764021 1.500628 2.065760 1.525336 1.641258 2.117032 1.618136 1.469415 1.293042 1.307764 1.366550 1.638618 1.896887 1.103738 1.395487 1.054722 1.307039 1.330478 1.221971 1.426941 1.264957 1.234610 1.162958 1.279720 2.000731 1.144547 2.048319 1.141240 1.253063 1.269720 1.443754 1.446883 1.180517 1.367157 2.086821 1.912347 1.883024 1.746926 1.518769 2.069337 3.100286 3.085409 2.800137 1.636398 1.329578 1.729774 1.038495 1.260914 1.182340 1.278659 1.128853 1.296391 1.656091 1.160861 1.130088 1.225562 1.133608 1.204176 0.978791 1.192890 1.146571 1.103628 0.990599 1.158192 1.046350 1.318657 1.476882 1.173599 1.525524 1.352858 1.386114 1.460885 1.652697 1.425816 1.409202 1.392403 1.244751 1.314656 1.716601 1.309529 1.479493 1.433218 1.333697 1.415336 1.340087 1.441935 1.491224 1.791446 1.529196 1.691107 1.775071 1.947148 1.686763 2.199194 1.964909 2.201650 1.989843 2.076993 2.128295 2.676729 2.155778 2.004211 2.219414 2.525041 2.263908 2.017875 1.801206 2.018669 2.033718 2.194650 1.867184 2.165121 2.256456 2.248097 2.473094 2.595930 2.289670 2.795276 2.663872 3.407508 3.008961 2.973676 2.976638 2.936924 3.004083 3.090128 3.090971 3.097210 2.979966 3.094118 3.107820 3.068614 2.550941 2.981850 3.043228 2.597375 2.612043 2.579018 2.605201 2.613821 2.736056 2.664738 2.782918 2.611452 2.630088 2.661215 2.781014 2.902427 2.875558 3.500167 2.980455 4.316492 2.892020 3.382451 4.378995 5.162088 13.848106 13.847232 13.811779 29.649836 57.377530 57.415458 57.414562 57.385767 57.393981 57.405887 57.391265 57.386769 57.381956 57.370186 57.438915 105.858601 105.849683 105.843769 495.169085 1.049277756033D+03 PT5960.600S 2017-11-12T08:05:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74143 1.22673 0.98497 1.00005 1.22181 0.73884 1.79286 1.79882 1.79087 0.21096 0.20982 0.21117 0.62665 0.70801 0.60191 0.42355 0.45572 0.30351 1.13270 0.85903 0.96696 0.96278 0.98559 1.10848 1.21372 0.31927 0.40686 0.46623 1.13276 0.85898 0.97390 0.95157 1.22002 0.99198 1.07555 0.48257 0.28608 0.42735 1.13285 0.85891 0.98119 1.02610 1.17441 1.06986 1.01665 0.49141 0.40868 0.39940 1.17436 0.81408 0.72508 0.57561 0.83237 0.87937 0.89508 -0.00794 0.05636 0.05720 1.17430 0.81420 0.72132 0.64835 0.85932 0.87726 0.91620 0.07640 0.14179 0.19381 1.17429 0.81427 0.72203 0.64460 0.92650 0.88774 0.84210 0.18375 0.16483 0.04761 1.17431 0.81423 0.72476 0.61471 0.85648 0.88116 0.91527 0.04830 0.13345 0.19883 1.17444 0.81405 0.74385 0.65878 0.80283 0.80080 0.97282 0.06478 0.09443 0.24181 1.17431 0.81427 0.72389 0.61195 0.85608 0.87964 0.91347 0.04348 0.14768 0.18925 1.17424 0.81439 0.72242 0.69501 0.92313 0.90198 0.88218 0.24649 0.19813 0.16725 1.17426 0.81436 0.72486 0.68546 0.87066 0.91213 0.91687 0.14491 0.22064 0.23200 1.17434 0.81426 0.74235 0.67283 0.89520 0.74530 0.98198 0.11959 0.06475 0.20753 1.17458 0.81406 0.76533 0.25367 0.93202 0.80391 0.79498 -0.10698 0.17916 0.14876 1.17456 0.81416 0.74387 0.55322 0.96324 0.76530 0.81505 0.15028 0.22843 0.24261 0.51466 0.26783 0.51339 0.29901 0.51354 0.28663 0.51259 0.26725 0.51578 0.27637 0.51493 0.28094 0.51315 0.29534 0.50813 0.25432 0.51430 0.25999 0.51394 0.29032 0.51407 0.29143 0.51257 0.27170 0.51070 0.27241 0.51060 0.25091 0.51122 0.27176 0.51088 0.27823 0.51078 0.27866 0.50558 0.24150 0.49594 0.23023 0.49782 0.22503 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 S O O O 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 H H H 0.952304 -0.421627 -0.400755 -0.559452 -0.001565 -0.422948 -0.407712 -0.361505 -0.368601 -0.354027 -0.725213 -0.696154 -0.418132 0.240512 -0.450707 0.217509 0.187605 0.199832 0.220165 0.207849 0.204138 0.191510 0.237552 0.225710 0.195737 0.194499 0.215734 0.216887 0.238487 0.217020 0.210891 0.210556 0.252921 0.273835 0.277144 0.00000 6.09376473e-01 -4.03005148e-01 -1.59050604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5489 -1.0243 -0.4043 1.9005 -93.8399 -98.7506 -104.6540 3.2818 -3.0761 3.6148 5.2416 0.3309 -5.5725 3.2818 -3.0761 3.6148 -97.3153 -82.8758 -33.9406 -12.8198 -49.6769 16.6374 10.8400 -27.1158 -3.2151 -6.4321 -7117.9070 -835.7582 -754.7280 -25.3772 125.2106 -246.1561 -106.0772 325.6188 -105.6445 -1423.2235 -1489.0473 -251.2883 -41.8658 92.8592 -69.6111 0 -1053.7953644 8.047E-9 1.784E-5 3.8969856,0.2460326,-4.1430183,2.439941,-2.2869859,2.6875335 C01 [X(C11H20O3S1)] 0.6093765 -0.4030051 -0.1590506 @ -0.000039034 0.000012385 -0.000068645 0.000026852 -0.000010490 -0.000003363 0.000038802 0.000048476 0.000048435 0.000026225 -0.000063353 0.000055605 -0.000012980 0.000019698 0.000037423 0.000005545 -0.000013349 -0.000003951 -0.000003487 -0.000017398 -0.000008485 -0.000005750 0.000005681 -0.000001132 -0.000048214 0.000020406 -0.000023053 0.000001299 0.000001988 -0.000011060 -0.000004710 -0.000027109 0.000010344 0.000000354 0.000005475 -0.000011249 -0.000018808 -0.000010503 0.000003150 0.000006165 0.000005139 -0.000007838 -0.000000713 -0.000003947 -0.000006681 0.000004230 0.000012403 0.000009398 -0.000000406 0.000009083 -0.000005560 0.000000324 0.000001084 -0.000008253 -0.000000869 -0.000006241 0.000020700 0.000004642 -0.000008885 0.000011294 0.000003468 -0.000005069 0.000002648 -0.000001980 0.000008865 0.000003787 0.000011869 -0.000004237 0.000015920 0.000002351 0.000016689 0.000004108 -0.000001335 0.000000852 -0.000017389 -0.000003833 0.000014070 -0.000013919 0.000004257 -0.000010632 -0.000002134 0.000007183 -0.000017947 0.000010470 0.000002219 -0.000017709 -0.000001072 -0.000003729 0.000007222 -0.000016030 -0.000002302 0.000010320 -0.000003977 -0.000001248 -0.000001537 -0.000006942 -0.000000808 0.000012436 -0.000006650 0.000006944 0.000002151 -0.000007690 -0.000002524 0.000003983 0.000001789 212.1808999999999 AuxInfo=1/0/N:12,15,11,10,14,7,8,6,13,9,5,4,3,2,1/CRV:2.2,5.2,12.1,15.3/rA:35S3OOO1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s2s5;s8;s7;s10;s3;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000209412 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.1808999999999 0 1 AuxInfo=1/0/N:12,15,11,10,14,7,8,6,13,9,5,4,3,2,1/CRV:2.2,5.2,12.1,15.3/rA:35S3OOO1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s2s5;s8;s7;s10;s3;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10883.inp" -scrdir="/scratch/" chk=000209412-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 000209412 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 32 16 16 16 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000312 0.000064 0.108132 0.028958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.465990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.6588378055 198 452 198 63 63 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 0 212.1808999999999 AuxInfo=1/0/N:12,15,11,10,14,7,8,6,13,9,5,4,3,2,1/CRV:2.2,5.2,12.1,15.3/rA:35S3OOO1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s2s5;s8;s7;s10;s3;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.838761 0.000000 1.910295 2.850351 0.000000 1.621440 2.787337 2.780662 0.000000 4.049057 2.456271 4.963702 4.218930 0.000000 5.272552 3.811462 5.904849 5.159038 1.556293 0.000000 4.236214 2.981691 5.628989 4.210688 1.554100 2.610910 0.000000 6.608454 5.047232 7.372293 6.518779 2.604336 1.545575 3.144522 0.000000 2.823192 1.486657 3.476672 3.056943 1.543349 2.508972 2.571002 3.922877 0.000000 7.843104 6.350907 8.404604 7.619637 3.976809 2.573591 4.606821 1.546403 5.075453 0.000000 4.501567 3.776845 5.955730 3.903321 2.622446 3.164923 1.546388 3.750101 3.193794 4.943167 0.000000 9.165556 7.611905 9.837476 8.971603 5.178220 3.953995 5.558247 2.574882 6.441225 1.543939 5.917189 0.000000 2.849910 3.896616 1.482985 2.899390 5.615449 6.275489 6.297626 7.810371 4.076819 8.659909 6.316139 10.159949 0.000000 3.752170 5.125230 2.443026 3.771175 7.013792 7.724791 7.575982 9.256292 5.484459 10.111538 7.508813 11.612420 1.469089 0.000000 4.744037 6.244711 3.537005 4.743225 8.210469 8.946970 8.701634 10.476078 6.689793 11.332254 8.581223 12.833876 2.701811 1.232810 0.000000 4.426824 2.625444 5.235827 4.941968 1.110406 2.168148 2.163022 2.832821 2.149922 4.232809 3.540652 5.284558 6.093757 7.476747 8.664316 0.000000 5.490588 4.013049 5.764584 5.510485 2.182977 1.110520 3.549144 2.170770 2.682398 2.755657 4.175762 4.210024 6.093659 7.562016 8.793889 2.488685 0.000000 5.313318 4.156787 5.953579 4.862802 2.195500 1.109646 2.901308 2.178398 2.751440 2.825979 2.875182 4.251570 6.084843 7.495421 8.693798 3.091495 1.775257 0.000000 3.699709 2.579590 5.276946 3.942724 2.167910 3.539158 1.106627 4.140937 2.766985 5.643079 2.178532 6.563683 6.124991 7.301586 8.369222 2.466899 4.340294 3.882580 0.000000 5.275096 3.912679 6.656542 5.308445 2.174020 2.883405 1.107057 2.833337 3.506882 4.315401 2.177765 4.994628 7.371638 8.664800 9.794772 2.432566 3.866459 3.326445 1.769004 0.000000 6.752881 5.300620 7.762094 6.541892 2.885345 2.187900 2.834963 1.108349 4.293508 2.174240 3.226518 2.786448 8.205524 9.609882 10.804175 3.246341 3.092625 2.516270 3.866391 2.302389 0.000000 6.824214 5.111498 7.569195 6.984725 2.803314 2.182600 3.403434 1.110160 4.198572 2.181482 4.366941 2.810782 8.182486 9.629871 10.851516 2.579576 2.553920 3.095223 4.220393 2.923374 1.776421 0.000000 2.771511 2.133393 3.491245 2.396967 2.196821 2.825198 2.820350 4.282891 1.109614 5.304600 2.858110 6.714784 3.734195 5.103095 6.289258 3.085494 3.124608 2.610480 3.109787 3.853632 4.516738 4.796561 0.000000 3.343418 2.101071 3.378247 3.707015 2.199812 2.708048 3.536248 4.157817 1.106240 5.099955 4.196975 6.528890 3.902212 5.356076 6.582845 2.511950 2.406004 3.035358 3.783188 4.349918 4.769466 4.364500 1.809997 0.000000 7.876836 6.568188 8.429825 7.430812 4.273817 2.790852 4.805519 2.178712 5.195969 1.109414 4.796643 2.181593 8.508559 9.924851 11.121863 4.775861 3.048588 2.587397 5.893390 4.658617 2.533563 3.094708 5.191812 5.262855 0.000000 7.961661 6.437965 8.280265 7.847304 4.235364 2.805014 5.171512 2.180063 5.141188 1.109198 5.638265 2.182442 8.516016 9.974079 11.197871 4.363904 2.526338 3.173033 6.142466 4.998198 3.089828 2.529912 5.461286 4.925630 1.774895 0.000000 5.333380 4.526154 6.592279 4.605724 2.916885 2.873191 2.209859 3.270450 3.625405 4.213446 1.105740 5.167919 6.795328 8.038155 9.136077 3.889406 3.909957 2.341662 3.111415 2.553057 2.691359 4.098894 3.218492 4.465246 3.904243 4.989163 0.000000 5.059907 4.510628 6.690798 4.441854 3.563680 4.170966 2.189327 4.518718 4.174597 5.706560 1.105328 6.488073 7.088671 8.178300 9.181221 4.344127 5.219028 3.911946 2.506048 2.501849 3.793191 5.063640 3.851015 5.222325 5.563347 6.503758 1.781899 0.000000 3.766167 3.432810 5.185576 2.908856 2.921155 3.547537 2.212425 4.469987 2.917802 5.586401 1.105550 6.717371 5.408492 6.533730 7.574284 3.918834 4.395317 3.098785 2.553008 3.112491 4.127393 5.122311 2.275139 3.920412 5.338461 6.155878 1.789910 1.778942 0.000000 10.035574 8.519972 10.597163 9.774475 6.113530 4.771575 6.567544 3.538552 7.275342 2.203870 6.821156 1.105473 10.818867 12.265636 13.481756 6.255725 4.885450 4.946216 7.597365 6.059139 3.803952 3.826026 7.488915 7.271000 2.528381 2.531008 5.988158 7.409746 7.562595 0.000000 9.370206 7.703205 10.032512 9.360325 5.327577 4.284655 5.753500 2.843276 6.658648 2.198323 6.365459 1.106358 10.492429 11.956350 13.186303 5.201579 4.458619 4.821986 6.660647 5.089342 3.148112 2.626966 7.096791 6.706819 3.108238 2.548223 5.762512 6.916052 7.208182 1.787107 0.000000 9.294668 7.809856 10.154335 9.008964 5.355296 4.272961 5.421295 2.839676 6.698486 2.198006 5.625578 1.106465 10.483969 11.912658 13.119003 5.550625 4.774024 4.454154 6.426553 4.750394 2.597391 3.174874 6.887661 6.957335 2.548037 3.108626 4.844770 6.031100 6.516581 1.787000 1.785679 0.000000 3.632495 4.258546 2.072159 3.720351 5.695153 6.143631 6.607559 7.681013 4.179245 8.383947 6.704995 9.908288 1.105450 2.133655 3.262514 6.125634 5.777828 5.978982 6.567600 7.636652 8.206368 8.044912 3.929451 3.722573 8.240608 8.110841 7.052488 7.584613 5.873509 10.490971 10.234728 10.336422 0.000000 2.741352 3.799431 2.132540 2.182673 5.233637 5.817134 5.766748 7.340390 3.761733 8.169355 5.553339 9.661712 1.113384 2.127790 3.257829 5.889212 5.776968 5.466152 5.687105 6.861002 7.635482 7.835049 3.144272 3.790813 7.913089 8.134683 5.980265 6.302128 4.576118 10.313813 10.085129 9.903821 1.801730 0.000000 5.682945 7.248309 4.547140 5.671900 9.260294 10.014580 9.702268 11.541561 7.746695 12.399133 9.546262 13.900864 3.776894 2.307876 1.075083 9.707288 9.868560 9.746031 9.330420 10.796195 11.851213 11.917808 7.335410 7.653715 12.172398 12.267348 10.117879 10.095086 8.521976 14.545271 14.259105 14.174567 4.295510 4.289987 0.000000 C11H20O3S 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 0 212.1808999999999 AuxInfo=1/0/N:12,15,11,10,14,7,8,6,13,9,5,4,3,2,1/CRV:2.2,5.2,12.1,15.3/rA:35S3OOO1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s2s5;s8;s7;s10;s3;s13;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1269587 0.1663294 0.1571371 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= 9045 NPrTT= 44330 LenC2= 7715 LenP2D= 24073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.98D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1053.18459032362 -1052.82780721798 0.356783105635 -1052.29230041139 0.535506806597 -1053.07930746593 -0.787007054547 -1053.69494437280 -0.615636906863 -1053.79011001137 -0.095165638577 -1053.79374591732 -0.003635905949 -1053.79438995616 -0.000644038839 -1053.79500476250 -0.000614806338 -1053.79504663429 -0.000041871791 -1053.79505826287 -0.000011628576 -1053.79528098690 -0.000222724036 -1053.79527832463 0.000002662272 -1053.79528140391 -0.000003079281 -1053.79528147348 -0.000000069567 -1053.79528154205 -0.000000068568 -1053.79528157110 -0.000000029056 -1053.79528157199 -0.000000000886 -1053.79528157258 -0.000000000595 -1053.79528157260 -0.000000000018 -1053.79528157261 -0.000000000010 -1053.79528157 21 1.049277919596e+03 -4.684346834027e+03 1.476614795053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025089. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.51D-15 1.00D-09 XBig12= 3.52D+02 5.64D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.51D-15 1.00D-09 XBig12= 2.55D+02 3.75D+00. 105 vectors produced by pass 2 Test12= 8.51D-15 1.00D-09 XBig12= 1.20D+00 2.02D-01. 105 vectors produced by pass 3 Test12= 8.51D-15 1.00D-09 XBig12= 7.19D-04 3.23D-03. 51 vectors produced by pass 4 Test12= 8.51D-15 1.00D-09 XBig12= 5.91D-08 2.71D-05. 5 vectors produced by pass 5 Test12= 8.51D-15 1.00D-09 XBig12= 2.48D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 8.51D-15 1.00D-09 XBig12= 4.87D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.32D-14 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.946 10.799 130.285 -11.414 2.002 117.509 356.336 27.265 232.055 -31.433 22.272 273.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.500S 2017-11-12T08:13:25.000+01:00 -88.26076 -18.80747 -18.80204 -18.80156 -9.97988 -9.95249 -9.92276 -9.91473 -9.90953 -9.89670 -9.89235 -9.89182 -9.88945 -9.88222 -9.87870 -7.85300 -5.87356 -5.87219 -5.86660 -0.98569 -0.92435 -0.91364 -0.74569 -0.71278 -0.70571 -0.67058 -0.65831 -0.63496 -0.61088 -0.57299 -0.56057 -0.51885 -0.49203 -0.48983 -0.47342 -0.45316 -0.43779 -0.43515 -0.42077 -0.41630 -0.40593 -0.39150 -0.37702 -0.36153 -0.35996 -0.35367 -0.34507 -0.33608 -0.32925 -0.32245 -0.31057 -0.29672 -0.29358 -0.28643 -0.28107 -0.27700 -0.27303 -0.27079 -0.26498 -0.25532 -0.25286 -0.24343 -0.24080 -0.11292 -0.09966 -0.03901 -0.01677 0.00372 0.06704 0.07379 0.08370 0.08964 0.09712 0.10464 0.10759 0.11593 0.12159 0.13053 0.13739 0.14172 0.14704 0.14908 0.15646 0.16371 0.17171 0.17517 0.18111 0.18460 0.18887 0.19032 0.19932 0.20554 0.20779 0.21759 0.22206 0.22501 0.22870 0.23831 0.24840 0.25934 0.26156 0.26428 0.27347 0.27458 0.27972 0.30103 0.31419 0.31954 0.32646 0.33649 0.34456 0.34678 0.35901 0.36441 0.37722 0.39066 0.41115 0.41813 0.42157 0.43233 0.43985 0.45325 0.46501 0.47056 0.47863 0.48109 0.48676 0.50557 0.51389 0.53439 0.54634 0.56506 0.59908 0.60301 0.62921 0.66178 0.66693 0.68461 0.73746 0.75119 0.78620 0.82196 0.83460 0.84916 0.85416 0.86689 0.90625 0.92091 0.94007 0.94536 0.95199 0.96388 0.98393 0.98687 1.00507 1.01204 1.02608 1.06368 1.07939 1.08346 1.08491 1.10307 1.12057 1.13148 1.14140 1.15456 1.18777 1.19165 1.21578 1.23361 1.25976 1.29875 1.31869 1.33761 1.33966 1.37659 1.48782 1.56055 1.70981 5.01754 5.02643 5.05077 7.24505 22.31103 22.46316 22.54571 22.58429 22.59332 22.60976 22.64613 22.66800 22.67305 22.68569 22.74501 41.35458 41.43033 41.50881 191.45914 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 S O O O 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 H H H 0.952534 -0.421708 -0.400807 -0.559538 -0.000953 -0.423126 -0.408166 -0.361504 -0.368752 -0.354056 -0.724988 -0.696118 -0.418210 0.240478 -0.450706 0.217461 0.187593 0.199840 0.220185 0.207928 0.204181 0.191507 0.237517 0.225762 0.195729 0.194507 0.215716 0.216868 0.238442 0.217016 0.210874 0.210551 0.252962 0.273835 0.277146 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 S O O O C C C C C C C C C C C 0.952534 -0.421708 -0.400807 -0.559538 0.216508 -0.035692 0.019947 0.034184 0.094527 0.036181 -0.053962 -0.057677 0.108586 0.240478 -0.173561 0.00000 5.99566650e-01 -3.96502141e-01 2.05951010e-01 2.33945583e+02 1.07985946e+01 1.30285486e+02 -1.14139416e+01 2.00160229e+00 1.17508804e+02 -28.2732 -1.9548 -0.0022 -0.0009 -0.0009 4.5604 5.5174 18.1080 28.7053 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 -18.9034 17.8730 28.6157 35.5005 45.0791 55.3145 69.8464 86.7826 106.4712 132.3937 156.9323 171.2728 199.1981 221.9750 225.0655 247.3801 258.1435 270.5726 277.7880 310.1671 310.8742 383.5232 407.2112 423.7512 448.9616 490.4324 531.7468 555.7463 574.3121 631.3195 675.4236 728.9390 757.6938 772.2911 802.0092 861.9002 876.6424 893.1442 906.2786 914.7498 948.0898 962.6473 970.9726 975.6054 991.5795 1026.5806 1037.2573 1076.3495 1090.8941 1128.1426 1149.3956 1156.1692 1208.1296 1214.7975 1227.9470 1249.8583 1266.5117 1279.8142 1289.9510 1295.7247 1327.6954 1330.5449 1342.6575 1349.1072 1356.8556 1361.5364 1388.9491 1394.9950 1436.6221 1456.2178 1466.6265 1469.5875 1475.2629 1476.5231 1480.6963 1486.2006 1492.0575 1493.2090 2144.1518 2929.9985 2956.4360 2959.8945 2965.1532 2969.4259 2972.4461 2973.2921 2979.0467 2993.5056 2999.6473 3010.2934 3034.9270 3035.7016 3038.0268 3044.1653 3068.8571 3071.9458 3072.0074 3074.9235 3425.4886 3.8522 5.4111 5.8728 5.0750 3.9242 2.8729 1.6386 3.9324 2.8501 2.8791 3.6619 1.7671 5.3034 1.2073 3.5537 1.4456 3.8496 4.2605 3.3567 2.2979 2.7750 5.4759 8.7212 3.5122 4.0476 3.8430 2.3730 8.7943 6.2860 1.2343 1.2539 1.0988 1.5344 1.5407 1.3092 9.8349 3.8937 2.6403 4.1949 1.5520 3.2152 1.9438 2.1937 2.2777 1.5967 1.4025 2.6472 2.4332 2.0559 1.7977 2.2773 2.3162 1.3462 1.2383 1.0603 1.2452 1.2142 1.1374 1.0674 1.2620 1.2093 1.4219 1.4847 1.3569 1.5133 1.3252 1.2168 1.2173 1.0830 1.0722 1.0694 1.0689 1.0432 1.0585 1.0715 1.0719 1.0667 1.0599 6.0057 1.0655 1.0588 1.0593 1.0649 1.0618 1.0367 1.0699 1.0372 1.0755 1.0850 1.1007 1.0932 1.1026 1.1013 1.1053 1.1007 1.0987 1.0991 1.1005 1.1599 0.0008 0.0010 0.0028 0.0038 0.0047 0.0052 0.0047 0.0174 0.0190 0.0297 0.0531 0.0305 0.1240 0.0351 0.1061 0.0521 0.1511 0.1838 0.1526 0.1302 0.1580 0.4746 0.8521 0.3716 0.4807 0.5446 0.3953 1.6003 1.2216 0.2899 0.3370 0.3440 0.5190 0.5414 0.4961 4.3046 1.7630 1.2409 2.0300 0.7652 1.7028 1.0613 1.2185 1.2773 0.9250 0.8709 1.6781 1.6609 1.4415 1.3480 1.7726 1.8242 1.1576 1.0767 0.9420 1.1460 1.1475 1.0976 1.0465 1.2483 1.2560 1.4831 1.5769 1.4551 1.6415 1.4474 1.3830 1.3957 1.3170 1.3396 1.3553 1.3602 1.3376 1.3597 1.3841 1.3949 1.3992 1.3923 16.2677 5.3896 5.4525 5.4678 5.5162 5.5160 5.3968 5.5726 5.4231 5.6784 5.7518 5.8769 5.9327 5.9866 5.9886 6.0347 6.1077 6.1090 6.1112 6.1309 8.0186 0.1205 0.2404 0.2793 0.5912 0.3855 0.2985 0.0136 0.5784 0.8817 1.2259 0.5705 1.6146 1.1695 1.1958 10.9464 0.1629 4.1487 8.7629 5.1921 0.4027 21.7035 4.9371 93.4510 14.2461 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