Gaussian 09 GINC-KIMIK2033 CBGUSER 000225556 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,8,7,6,4,3,9,10,5,1,2/E:(8,9)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s1s5;s2s5;s8;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8387.inp" -scrdir="/scratch/" chk=000225556.chk nprocshared=4 mem=7GB #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 000225556 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 33 10 34 4 5 13 14 6 15 16 9 10 17 7 18 19 8 20 21 11 22 23 24 25 26 27 12 28 29 30 31 32 1.4339 0.98 1.4351 0.9767 1.5342 1.5392 1.1121 1.1063 1.5349 1.1067 1.1079 1.5422 1.5397 1.1177 1.5346 1.1077 1.1069 1.5345 1.1073 1.1069 1.5352 1.1068 1.1071 1.1053 1.1059 1.1037 1.1067 1.5271 1.1075 1.1077 1.0959 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 9 9 10 4 4 4 7 7 18 6 6 6 8 8 20 7 7 7 11 11 22 1 1 1 5 5 24 2 2 2 5 5 26 8 8 8 12 12 28 11 11 11 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 34 5 13 14 13 14 14 6 15 16 15 16 16 9 10 17 10 17 17 7 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 109.8939 110.6754 112.1151 109.7632 109.5199 108.7995 110.4166 106.0411 111.2415 110.131 109.8371 109.8436 109.6346 106.0183 111.0966 109.7537 109.3278 110.5488 107.5934 108.4503 111.4153 109.7859 110.0059 109.8207 109.8678 105.7918 111.3995 109.8458 109.9304 109.8229 109.8659 105.8254 111.49 109.9953 109.9419 109.7863 109.7628 105.7024 111.9355 109.0718 102.6957 110.9643 111.5832 110.2886 111.1757 109.1574 102.671 111.9121 112.2475 109.2597 111.7048 109.8774 109.8478 109.7086 109.6932 105.8403 111.6272 111.1906 111.6018 107.4283 107.3605 107.4025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 33 33 33 34 34 34 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 28 28 28 29 29 29 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 24 25 5 26 27 6 15 16 6 15 16 6 15 16 9 10 17 9 10 17 9 10 17 7 18 19 7 18 19 7 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 8 20 21 8 20 21 8 20 21 11 22 23 11 22 23 11 22 23 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 -70.3018 52.883 169.8817 64.0788 -59.856 -175.7056 179.5181 -58.4508 57.9519 58.4787 -179.4901 -63.0875 -57.555 64.4761 -179.1212 -79.8713 157.5615 38.7253 41.7222 -80.845 160.3188 157.7098 35.1427 -83.6936 179.7455 -58.3727 57.6526 57.5478 179.4296 -64.5451 -58.5703 63.3115 179.3367 -58.1148 179.7766 56.3479 63.9915 -58.1171 178.4542 -177.751 60.1404 -63.2883 177.5353 -60.1103 63.1657 54.6439 176.9984 -59.7256 -63.0892 59.2653 -177.4587 179.9917 58.0765 -57.9805 58.1301 -63.7851 -179.8422 -57.8356 -179.7508 64.1921 179.9869 57.9543 -58.0471 -58.0846 179.8828 63.8813 57.9219 -64.1107 179.8878 -179.9948 -57.9975 58.0481 -57.8416 64.1557 -179.7987 57.9358 179.9331 -64.0213 60.1328 -179.9155 -60.0139 -61.9614 57.9902 177.8918 -177.8211 -57.8695 62.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 5947 LenP2D= 19405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.40D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00286 0.00300 0.00306 0.00308 0.00310 0.00325 0.00382 0.00408 0.01199 0.01513 0.03397 0.03410 0.03413 0.03416 0.03447 0.03479 0.03737 0.04639 0.04705 0.04745 0.04768 0.04770 0.04775 0.04782 0.04809 0.04901 0.05148 0.05480 0.05525 0.05562 0.05911 0.08384 0.08397 0.08423 0.08432 0.08433 0.08524 0.11160 0.12144 0.12241 0.12253 0.12281 0.12282 0.12287 0.12383 0.13520 0.14572 0.15288 0.15979 0.16001 0.16006 0.16179 0.17557 0.18663 0.21850 0.21896 0.21905 0.21909 0.21964 0.22630 0.23478 0.25653 0.28422 0.28870 0.28949 0.28993 0.29008 0.29246 0.29496 0.30618 0.31442 0.31822 0.32412 0.32843 0.32849 0.32859 0.32871 0.32897 0.32913 0.32931 0.32935 0.32939 0.32959 0.32987 0.33048 0.33260 0.33490 0.33691 0.34135 0.34162 0.34817 0.37606 0.39305 0.51088 0.52083 RFO step: Lambda=-2.40730961D-07. 1 2 3 0.00145695 0.00000139 0.00000000 0.00000092 0.00000012 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.77250 1.88254 2.80257 1.87015 2.91952 2.93248 2.09612 2.09992 2.92039 2.09869 2.09674 2.94190 2.92554 2.10309 2.92032 2.09720 2.09823 2.92032 2.09815 2.09828 2.92137 2.09822 2.09789 2.09898 2.08468 2.09448 2.08285 2.91788 2.09633 2.09628 2.09096 2.08938 2.09083 1.84511 1.91251 1.99027 1.91872 1.89497 1.88496 1.91220 1.85825 1.97208 1.90773 1.91691 1.90781 1.90111 1.85448 1.96156 1.90250 1.89541 1.92061 1.87511 1.90783 1.97739 1.90587 1.90712 1.90787 1.90757 1.85397 1.97812 1.90665 1.90785 1.90626 1.90680 1.85407 1.97804 1.90843 1.90806 1.90592 1.90558 1.85369 1.96533 1.92429 1.83976 1.92038 1.92652 1.88453 1.98169 1.92630 1.80814 1.93285 1.91555 1.89381 1.97213 1.90536 1.90455 1.91200 1.91171 1.85435 1.93711 1.94717 1.93664 1.88127 1.87766 1.88120 -1.19856 0.95352 2.98318 1.13862 -1.04341 -3.06777 3.10905 -1.04564 0.98254 0.98946 3.11796 -1.13705 -1.03695 1.09154 3.11971 -1.33548 2.81368 0.73659 0.80270 -1.33133 2.87477 2.81999 0.68596 -1.39112 3.13821 -1.01415 1.00685 1.00976 3.14059 -1.12159 -1.00960 1.12123 -3.14095 -1.42261 2.70632 0.62817 0.70113 -1.45312 2.75191 2.77662 0.62236 -1.45579 2.81496 -1.28970 0.80083 0.65643 2.83495 -1.35770 -1.39890 0.77962 2.87015 -3.14086 1.01250 -1.00946 1.01261 -1.11721 -3.13917 -1.00975 -3.13958 1.12165 -3.13657 1.01598 -1.00664 -1.00652 -3.13716 1.12341 1.01464 -1.11600 -3.13862 -3.14012 -1.00793 1.01182 -1.00808 1.12411 -3.13933 1.01176 -3.13924 -1.11949 1.04698 -3.13782 -1.03984 -1.08148 1.01691 3.11489 -3.10898 -1.01059 1.08739 0.00001 0.00004 0.00000 0.00009 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00018 0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00009 -0.00007 0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00003 -0.00005 0.00002 -0.00002 0.00003 -0.00005 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00003 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 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 0.00000 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 0.00004 0.00006 -0.00005 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00004 0.00013 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 0.00015 0.00005 0.00001 -0.00002 0.00004 -0.00005 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00003 -0.00006 0.00009 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00009 -0.00006 0.00000 -0.00002 0.00012 -0.00014 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00089 0.00081 0.00085 0.00016 0.00018 0.00023 0.00016 0.00016 0.00014 0.00007 0.00007 0.00005 0.00012 0.00012 0.00010 -0.00058 -0.00053 -0.00051 -0.00051 -0.00046 -0.00044 -0.00056 -0.00050 -0.00049 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00009 -0.00005 -0.00003 -0.00005 0.00067 0.00070 0.00076 0.00067 0.00071 0.00077 0.00067 0.00070 0.00076 0.00121 0.00111 0.00113 0.00125 0.00115 0.00117 0.00119 0.00109 0.00111 0.00004 0.00002 0.00005 0.00003 0.00001 0.00004 0.00005 0.00003 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00004 0.00001 0.00004 0.00006 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00026 -0.00007 -0.00028 0.00019 0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00046 -0.00016 0.00005 -0.00001 0.00003 0.00005 -0.00001 0.00004 0.00003 0.00002 0.00004 0.00004 0.00004 -0.00002 0.00020 -0.00003 0.00003 0.00002 0.00002 0.00008 0.00005 0.00008 0.00087 -0.00062 0.00011 0.00003 -0.00012 -0.00013 -0.00008 0.00020 -0.00007 -0.00004 0.00007 0.00002 -0.00004 0.00007 0.00008 0.00006 -0.00015 0.00042 -0.00020 -0.00023 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00006 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00007 0.00041 0.00026 -0.00006 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0.00001 0.00000 0.00042 -0.00004 0.00003 0.00000 0.00002 0.00004 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00001 0.00015 -0.00002 0.00002 0.00001 0.00002 0.00006 0.00004 0.00006 0.00094 -0.00047 0.00016 0.00004 -0.00014 -0.00009 -0.00013 0.00016 -0.00003 -0.00003 0.00007 0.00000 -0.00005 0.00005 0.00005 0.00011 -0.00018 0.00036 -0.00012 -0.00025 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00005 0.00038 0.00028 0.00003 -0.00031 -0.00015 -0.00024 -0.00009 0.00010 -0.00008 0.00003 0.00027 -0.00025 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00001 0.00004 0.00036 0.00044 0.00031 -0.00031 -0.00037 -0.00008 -0.00002 -0.00007 0.00001 -0.00005 -0.00010 -0.00002 -0.00019 -0.00023 -0.00015 -0.00130 -0.00187 -0.00153 -0.00120 -0.00177 -0.00143 -0.00113 -0.00170 -0.00136 0.00005 0.00003 0.00008 0.00011 0.00009 0.00014 0.00008 0.00006 0.00011 0.00153 0.00112 0.00171 0.00196 0.00156 0.00214 0.00179 0.00139 0.00197 0.00208 0.00217 0.00206 0.00171 0.00180 0.00169 0.00179 0.00188 0.00177 -0.00006 -0.00002 -0.00007 -0.00004 -0.00001 -0.00005 -0.00007 -0.00003 -0.00008 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00006 0.00000 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00020 0.00021 0.00021 0.00023 0.00024 0.00024 0.00016 0.00017 0.00018 2.77225 1.88250 2.80234 1.87028 2.91958 2.93249 2.09613 2.09993 2.92039 2.09870 2.09674 2.94232 2.92550 2.10311 2.92032 2.09723 2.09827 2.92033 2.09817 2.09830 2.92140 2.09825 2.09792 2.09902 2.08467 2.09463 2.08283 2.91790 2.09634 2.09630 2.09102 2.08942 2.09089 1.84605 1.91204 1.99043 1.91876 1.89483 1.88488 1.91207 1.85841 1.97204 1.90770 1.91698 1.90781 1.90106 1.85454 1.96161 1.90261 1.89523 1.92097 1.87499 1.90758 1.97740 1.90585 1.90713 1.90786 1.90753 1.85401 1.97809 1.90665 1.90784 1.90625 1.90681 1.85411 1.97805 1.90841 1.90804 1.90591 1.90557 1.85374 1.96571 1.92457 1.83978 1.92007 1.92638 1.88429 1.98160 1.92640 1.80806 1.93288 1.91582 1.89356 1.97212 1.90533 1.90453 1.91201 1.91172 1.85440 1.93710 1.94714 1.93660 1.88129 1.87766 1.88123 -1.19820 0.95396 2.98349 1.13831 -1.04378 -3.06786 3.10903 -1.04570 0.98255 0.98941 3.11786 -1.13707 -1.03714 1.09131 3.11956 -1.33678 2.81181 0.73507 0.80149 -1.33311 2.87334 2.81886 0.68426 -1.39248 3.13825 -1.01412 1.00693 1.00987 3.14068 -1.12145 -1.00953 1.12129 -3.14085 -1.42108 2.70744 0.62988 0.70310 -1.45157 2.75405 2.77842 0.62375 -1.45381 2.81705 -1.28753 0.80289 0.65814 2.83675 -1.35601 -1.39711 0.78150 2.87192 -3.14091 1.01248 -1.00953 1.01257 -1.11722 -3.13922 -1.00982 -3.13961 1.12157 -3.13658 1.01599 -1.00667 -1.00657 -3.13718 1.12335 1.01464 -1.11597 -3.13863 -3.14014 -1.00796 1.01181 -1.00813 1.12405 -3.13936 1.01175 -3.13925 -1.11947 1.04717 -3.13761 -1.03962 -1.08126 1.01714 3.11513 -3.10882 -1.01042 1.08757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000024 0.007683 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.496856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 33 10 34 4 5 13 14 6 15 16 9 10 17 7 18 19 8 20 21 11 22 23 24 25 26 27 12 28 29 30 31 32 1.4671 0.9962 1.4831 0.9896 1.5449 1.5518 1.1092 1.1112 1.5454 1.1106 1.1095 1.5568 1.5481 1.1129 1.5454 1.1098 1.1103 1.5454 1.1103 1.1104 1.5459 1.1103 1.1102 1.1107 1.1032 1.1084 1.1022 1.5441 1.1093 1.1093 1.1065 1.1057 1.1064 -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 = 0.0002|-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 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 9 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 9 9 10 4 4 4 7 7 18 6 6 6 8 8 20 7 7 7 11 11 22 1 1 1 5 5 24 2 2 2 5 5 26 8 8 8 12 12 28 11 11 11 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 34 5 13 14 13 14 14 6 15 16 15 16 16 9 10 17 10 17 17 7 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 105.717 109.5787 114.0343 109.9347 108.5735 108.0003 109.5609 106.4698 112.9916 109.3048 109.8308 109.3096 108.9256 106.2542 112.3889 109.0055 108.5987 110.0429 107.4359 109.3105 113.2958 109.1982 109.2699 109.3129 109.2955 106.2247 113.3379 109.2428 109.3115 109.2205 109.2517 106.2303 113.3335 109.345 109.3238 109.2011 109.1814 106.2085 112.6052 110.2536 105.4103 110.0299 110.3817 107.9756 113.5424 110.3688 103.5987 110.7442 109.7528 108.507 112.9948 109.1689 109.1228 109.5494 109.5331 106.2467 110.988 111.5646 110.9612 107.7886 107.5818 107.7845 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 33 33 33 34 34 34 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 28 28 28 29 29 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 24 25 5 26 27 6 15 16 6 15 16 6 15 16 9 10 17 9 10 17 9 10 17 7 18 19 7 18 19 7 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 8 20 21 8 20 21 8 20 21 11 22 23 11 22 23 11 22 23 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 -68.6727 54.6327 170.9235 65.2384 -59.7833 -175.7705 178.1356 -59.9105 56.2952 56.692 178.6459 -65.1484 -59.4131 62.5408 178.7464 -76.5174 161.2117 42.2037 45.9912 -76.2797 164.7123 161.5736 39.3028 -79.7052 179.8059 -58.1064 57.6885 57.8548 179.9425 -64.2627 -57.8459 64.2418 -179.9634 -81.5095 155.0606 35.9913 40.1721 -83.2578 157.6729 159.0887 35.6588 -83.4104 161.2856 -73.8944 45.8843 37.6108 162.4308 -77.7904 -80.1513 44.6687 164.4474 -179.9578 58.0121 -57.8375 58.0185 -64.0116 -179.8612 -57.8547 -179.8847 64.2656 -179.712 58.2115 -57.6762 -57.6694 -179.746 64.3664 58.1345 -63.9421 -179.8298 -179.9155 -57.7502 57.9732 -57.7588 64.4065 -179.8701 57.9694 -179.8654 -64.142 59.9874 -179.7838 -59.5783 -61.9644 58.2644 178.4699 -178.1317 -57.9028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,8,7,6,4,3,9,10,5,1,2/E:(8,9)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s1s5;s2s5;s8;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.485124 0.000000 2.956403 3.796098 0.000000 3.878589 4.976276 1.534158 0.000000 2.467101 2.454882 1.539206 2.549661 0.000000 4.901370 6.284473 2.532989 1.534947 3.909945 0.000000 6.066261 7.503295 3.898724 2.536014 5.085630 1.534644 0.000000 7.225125 8.800712 5.068380 3.900665 6.408988 2.535397 1.534487 0.000000 1.433852 2.897704 2.540971 3.241927 1.542240 4.580243 5.612497 6.956462 0.000000 3.003574 1.435076 2.518289 3.857694 1.539698 5.021619 6.339968 7.546740 2.533013 0.000000 8.452027 10.036063 6.397015 5.073265 7.622861 3.901704 2.537251 1.535235 8.085453 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-0.01371 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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H 1S|2S 1.13230 0.85955 0.94409 0.89314 1.16598 1.26222 1.03220 0.37095 0.49504 0.27835 1.13228 0.85956 0.94256 0.89055 1.11047 1.32254 1.03167 0.38399 0.51605 0.24162 1.17427 0.81419 0.72030 0.64149 0.85664 0.91662 0.89526 0.04184 0.18470 0.15982 1.17429 0.81420 0.72416 0.61265 0.86770 0.91179 0.88238 0.05788 0.20734 0.15489 1.17434 0.81404 0.72726 0.55350 0.87317 0.86270 0.88679 0.03649 -0.00378 0.16762 1.17429 0.81420 0.72393 0.61313 0.86602 0.91035 0.88541 0.04621 0.19871 0.15159 1.17429 0.81420 0.72432 0.61073 0.86777 0.91017 0.88374 0.04802 0.20109 0.15047 1.17430 0.81422 0.72540 0.60481 0.86607 0.90978 0.88391 0.04131 0.19414 0.14641 1.17439 0.81422 0.74388 0.61065 0.96718 0.89372 0.73259 0.24674 0.11738 0.06073 1.17440 0.81416 0.74296 0.61823 0.75773 0.93554 0.89717 0.06748 0.23249 0.17560 1.17429 0.81427 0.72489 0.59902 0.86130 0.91205 0.88674 0.04596 0.19279 0.14868 1.17423 0.81433 0.72648 0.67263 0.89009 0.92003 0.90860 0.16608 0.23161 0.20577 0.50780 0.25884 0.51561 0.29170 0.51600 0.29022 0.51592 0.27661 0.51249 0.30255 0.51446 0.28206 0.51539 0.29149 0.51503 0.28802 0.51541 0.29153 0.51512 0.29359 0.51489 0.29110 0.51560 0.27695 0.51719 0.26933 0.51909 0.26648 0.51740 0.27691 0.51517 0.28886 0.51500 0.28761 0.51521 0.27201 0.51577 0.26632 0.51510 0.27110 0.49362 0.15992 0.49551 0.16833 0.5228 1.8784 1.6703 2.5674 -85.2730 -79.8026 -74.2217 -4.4674 -5.0506 -0.7337 -5.5072 -0.0369 5.5441 -4.4674 -5.0506 -0.7337 14.6471 7.9617 12.1522 0.4877 -0.4955 24.9969 -29.6426 2.3745 13.1571 -2.3409 -6764.2817 -434.7375 -258.8976 36.9752 -114.9436 -46.3136 -31.7746 -55.4237 -2.8691 -1118.9536 -975.5044 -117.3589 36.9409 -47.6732 -18.9816 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 0 152.1058 AuxInfo=1/0/N:12,11,8,7,6,4,3,9,10,5,1,2/E:(8,9)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s1s5;s2s5;s8;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847083 0.000000 3.266980 3.844548 0.000000 4.258240 5.119838 1.544943 0.000000 2.516338 2.535803 1.551800 2.597655 0.000000 5.370760 6.410218 2.576871 1.545403 3.974244 0.000000 6.558917 7.696186 3.961353 2.581745 5.179164 1.545367 0.000000 7.772406 8.988030 5.159204 3.965118 6.522442 2.582339 1.545368 0.000000 1.467144 2.826238 2.583020 3.287989 1.556785 4.645255 5.694793 7.062021 0.000000 2.822894 1.483054 2.523789 3.905672 1.548131 5.081825 6.433836 7.657593 2.544069 0.000000 9.012601 10.276306 6.507209 5.164481 7.761793 3.965962 2.582740 1.545925 8.208409 8.993917 0.000000 10.255732 11.562414 7.735822 6.506172 9.084803 5.158963 3.961304 2.576630 9.560298 10.231133 1.544075 0.000000 2.894055 4.085373 1.109220 2.187641 2.168476 2.804728 4.252809 5.276543 2.694936 2.876952 6.687618 7.813330 0.000000 4.084929 4.071038 1.111230 2.171485 2.190344 2.805535 4.242583 5.275052 3.516055 2.600420 6.681500 7.812206 1.778795 0.000000 4.912461 5.284416 2.180523 1.110577 2.844335 2.180989 2.810634 4.253037 3.732510 4.114727 5.283560 6.686682 3.101063 2.514933 0.000000 3.983724 5.301557 2.186550 1.109548 2.824187 2.175238 2.804105 4.246482 2.962035 4.304524 5.274782 6.678895 2.559259 3.094238 1.776030 0.000000 3.416381 2.959031 2.179051 2.707348 1.112906 4.193090 5.182348 6.616454 2.168046 2.185124 7.728859 9.123380 3.071237 2.647100 2.508780 2.935290 0.000000 5.140789 6.554291 2.804501 2.178961 4.247100 1.109793 2.180417 2.812423 4.694537 5.266371 4.253512 5.277140 2.574941 3.139721 3.095372 2.529395 4.711787 0.000000 5.894204 6.546380 2.802560 2.180295 4.265557 1.110336 2.180595 2.811082 5.219985 5.117602 4.255553 5.277276 3.115405 2.572667 2.537160 3.092082 4.464143 1.775691 0.000000 6.380848 7.814503 4.251495 2.810692 5.293731 2.179879 1.110291 2.179590 5.509927 6.680393 2.808706 4.248870 4.454110 4.780056 3.134351 2.575613 5.302406 2.534637 3.095852 0.000000 7.001343 7.806770 4.249782 2.810435 5.307262 2.180823 1.110363 2.180048 5.962490 6.562990 2.812866 4.250946 4.787196 4.428354 2.581960 3.128128 5.081543 3.096221 2.537448 1.776175 0.000000 8.147396 9.089542 5.279601 4.255837 6.707429 2.814652 2.181234 1.110331 7.456258 7.685382 2.179856 2.802003 5.453007 5.159083 4.447698 4.783974 6.793992 3.140613 2.586568 3.096092 2.535093 0.000000 7.616892 9.092062 5.276716 4.253080 6.693100 2.810063 2.180829 1.110156 7.096422 7.781487 2.179471 2.803279 5.158100 5.459184 4.787554 4.440438 6.957892 2.583340 3.131604 2.537068 3.096095 1.775789 0.000000 2.124736 2.809126 3.500766 4.059042 2.200417 5.516109 6.432635 7.874213 1.110734 2.989629 8.922386 10.335264 3.771684 4.356482 4.272406 3.656693 2.360483 5.676748 6.097299 6.183156 6.569355 8.294803 7.989831 0.000000 2.056613 3.923300 2.671772 2.894261 2.199273 4.147372 5.015167 6.375673 1.103166 3.475002 7.432751 8.794342 2.689480 3.755464 3.467246 2.247555 2.667936 4.139767 4.914005 4.669386 5.366191 6.902365 6.373140 1.790812 0.000000 3.924927 2.138257 2.892491 4.172139 2.200151 5.256145 6.583233 7.760865 3.496498 1.108352 9.090719 10.298936 3.461734 2.564728 4.162719 4.777563 2.441156 5.594094 5.084184 6.979817 6.577469 7.649069 7.993289 3.852780 4.353047 0.000000 2.711566 2.045226 2.644853 4.173673 2.182866 5.115072 6.577529 7.660612 2.931940 1.102196 9.080815 10.218245 2.587915 2.646933 4.612744 4.598137 3.084864 5.088827 5.106245 6.851813 6.864655 7.659455 7.642895 3.605475 3.762457 1.794106 0.000000 9.336997 10.357869 6.685257 5.280351 7.845998 4.252423 2.808291 2.178694 8.393627 9.085592 1.109329 2.181997 7.038014 6.800449 5.163553 5.450717 7.659697 4.786314 4.448833 3.127558 2.581605 2.534833 3.093536 9.018499 7.670731 9.085946 9.289949 0.000000 8.879130 10.361116 6.683673 5.279385 7.834964 4.249802 2.809300 2.178078 8.077349 9.167766 1.109304 2.181768 6.812485 7.030993 5.460556 5.153820 7.806995 4.440615 4.785918 2.578216 3.136033 3.093428 2.531944 8.740864 7.200193 9.378099 9.276649 1.774749 0.000000 10.583079 11.681942 7.857905 6.725352 9.257746 5.320148 4.284830 2.845201 9.893089 10.293154 2.198265 1.106491 7.976631 7.776691 6.846733 7.068239 9.289289 5.502276 5.204251 4.814066 4.472702 2.617688 3.168680 10.695153 9.219786 10.255605 10.260612 2.547219 3.108254 0.000000 11.135012 12.463025 8.666998 7.361288 9.957038 6.099234 4.781380 3.540322 10.383689 11.160030 2.204905 1.105652 8.784834 8.781831 7.466198 7.456525 9.928026 6.265770 6.268444 4.936272 4.941031 3.819827 3.818815 11.101815 9.575675 11.228007 11.198926 2.531685 2.529146 1.787259 0.000000 10.175539 11.681415 7.853002 6.721656 9.245169 5.314576 4.283095 2.841570 9.621640 10.362609 2.197871 1.106418 7.773210 7.976473 7.072351 6.838015 9.409145 5.198444 5.493063 4.472879 4.814463 3.161006 2.615120 10.458115 8.827093 10.513284 10.244501 3.108187 2.548738 1.785522 1.787154 0.000000 0.996198 2.114926 3.727310 4.894060 2.727027 6.063859 7.317625 8.546650 1.984126 2.512778 9.821965 11.068694 3.470543 4.364461 5.429913 4.749602 3.565652 5.900760 6.465969 7.218191 7.686365 8.841005 8.433032 2.312892 2.861166 3.600227 2.424065 10.097463 9.743406 11.338451 11.965446 11.018911 0.000000 3.443666 0.989638 4.229994 5.319241 2.773969 6.714956 7.887275 9.256255 3.075232 2.040215 10.463268 11.810613 4.666247 4.469852 5.296778 5.462342 2.817235 6.993264 6.871170 7.980643 7.872287 9.373512 9.461087 2.739215 4.141804 2.411611 2.882745 10.450322 10.530267 11.941278 12.663340 12.008632 2.797801 0.000000 2.9961570 0.2027388 0.1975735 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= 158 158 158 158 158 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 5888 LenP2D= 19200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.42D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 158 158 158 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.604447893678 -543.700817343749 -0.096369450071 -543.949932679873 -0.249115336124 -543.957058656487 -0.007125976615 -543.960875521406 -0.003816864919 -543.960893282596 -0.000017761190 -543.960897566532 -0.000004283936 -543.961159847963 -0.000262281431 -543.961159915375 -0.000000067413 -543.961159961092 -0.000000045717 -543.961159976979 -0.000000015887 -543.961159977563 -0.000000000584 -543.961159977569 -0.000000000006 -543.961159977579 -0.000000000009 -543.961159978 14 5.415219380251e+02 -2.703111818796e+03 8.999366520904e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05666241e-01 7.39002597e-01 6.57143553e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002828957 -0.010433651 -0.022026905 -0.027585207 -0.006592439 0.000369284 0.000238570 -0.003133418 0.000427636 -0.000044215 0.000940903 -0.005672838 0.001538218 0.005044624 -0.002769676 -0.000656793 -0.003514097 0.005364815 0.000415218 0.002138327 -0.005991412 0.000934650 -0.002473960 0.005495201 0.002631274 -0.002619954 0.012300300 0.003488544 -0.001680787 -0.002232567 0.001084891 0.000066173 -0.000495304 0.005755545 -0.001177091 0.002053799 -0.000666734 0.000626193 0.002763000 0.000359597 0.002966478 0.001134738 0.000118398 0.002172608 0.001232062 0.000733610 -0.000836787 -0.000584221 -0.000701319 0.000117011 -0.002822127 -0.000214558 -0.001497921 -0.000228501 -0.000118990 0.002184053 0.000778463 -0.000053065 -0.001756589 -0.000732733 0.000104738 0.001987872 0.000947359 0.000069408 0.002202917 0.000722914 -0.000095387 -0.001945278 -0.000741528 0.000690477 0.001142810 0.006100477 -0.001774675 0.003986268 0.005123872 0.006969456 0.002868681 -0.003177819 0.006692177 0.002636742 -0.000800222 -0.000809097 0.001244316 0.000476324 -0.000905583 -0.001042601 -0.000496663 -0.000171878 0.006753252 -0.001428182 0.006238458 -0.001488928 0.003193958 -0.000631794 -0.003869260 -0.005532727 -0.007224312 0.002184806 -0.003384879 0.000761418 0.002798725 0.010634103 0.027585207 0.004884765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.969486129599 -543.969519589656 -0.000033460057 -543.969519128274 0.000000461381 -543.969519865993 -0.000000737718 -543.969519872239 -0.000000006246 -543.969519874146 -0.000000001907 -543.969519874171 -0.000000000025 -543.969519874178 -0.000000000007 -543.969519874 8 5.410759104878e+02 -2.686677444292e+03 8.919573541716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 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 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 -18.773658 -18.738702 -9.947519 -9.933776 -9.906106 -9.891997 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5.410759104878D+02 PT1402.200S Sat Dec 9 20:05:38 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.433807 -0.431292 -0.405125 -0.407269 -0.092118 -0.383837 -0.384804 -0.360336 -0.361491 -0.415770 -0.359981 -0.709850 0.233357 0.192693 0.193779 0.207466 0.184959 0.203473 0.193126 0.196956 0.193054 0.191290 0.194009 0.207456 0.213483 0.214436 0.205693 0.195965 0.197385 0.212775 0.217909 0.213799 0.346458 0.336158 0.00000 -9.89200 -9.89017 -9.88666 -9.88619 -9.88525 -9.88395 -9.87763 -0.93749 -0.90558 -0.73723 -0.71831 -0.68878 -0.64721 -0.61420 -0.59712 -0.55022 -0.51701 -0.51293 -0.50719 -0.46160 -0.43241 -0.42222 -0.41405 -0.40485 -0.39459 -0.37416 -0.37332 -0.35929 -0.34503 -0.33867 -0.33209 -0.31880 -0.31542 -0.30376 -0.29389 -0.28908 -0.28801 -0.27724 -0.27607 -0.27092 -0.26400 -0.25578 -0.22865 -0.20304 0.01884 0.07301 0.08309 0.08791 0.09245 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-0.06904 -0.09452 0.12587 0.05928 0.05786 0.04297 0.20727 -0.11406 -0.01215 -0.33814 -0.17856 -0.00469 -0.01337 -0.00708 -0.02093 -0.00155 -0.00449 -0.01225 0.01846 -0.01612 0.00736 -0.02204 -0.01213 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13235 0.85950 0.94531 0.90911 1.07808 1.26692 1.09284 0.29328 0.49357 0.37328 1.13235 0.85951 0.94395 0.91064 1.06848 1.30323 1.06345 0.36168 0.52593 0.29660 1.17430 0.81419 0.72208 0.64330 0.85149 0.91227 0.89183 0.05006 0.19594 0.16481 1.17431 0.81420 0.72345 0.61888 0.85974 0.91054 0.88203 0.05688 0.19659 0.15386 1.17436 0.81407 0.72701 0.54927 0.86368 0.85783 0.89060 0.04267 0.00843 0.13258 1.17431 0.81422 0.72362 0.61924 0.85780 0.90977 0.88436 0.04550 0.19339 0.15288 1.17431 0.81422 0.72382 0.61835 0.85987 0.90904 0.88244 0.04754 0.19334 0.15203 1.17432 0.81424 0.72492 0.61181 0.85833 0.90845 0.88266 0.04079 0.19008 0.14828 1.17443 0.81423 0.74122 0.62298 0.91386 0.88800 0.77228 0.23149 0.12744 0.09406 1.17445 0.81416 0.74170 0.63650 0.71015 0.90982 0.95037 0.05373 0.20826 0.22967 1.17431 0.81428 0.72450 0.60697 0.85297 0.91095 0.88473 0.04644 0.19043 0.15106 1.17426 0.81436 0.72497 0.68422 0.88153 0.91437 0.90277 0.16453 0.22980 0.20540 0.51063 0.26251 0.51361 0.29409 0.51376 0.29573 0.51467 0.28922 0.51510 0.29302 0.51341 0.28810 0.51367 0.29727 0.51358 0.29515 0.51373 0.29764 0.51354 0.29879 0.51349 0.29659 0.51676 0.29929 0.51796 0.26442 0.51640 0.26960 0.51524 0.23720 0.51423 0.29146 0.51414 0.29033 0.51097 0.27955 0.51140 0.27338 0.51093 0.27858 0.47600 0.15224 0.48849 0.16725 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.444236 -0.465809 -0.420268 -0.390479 -0.060500 -0.375084 -0.374957 -0.353876 -0.379997 -0.428808 -0.356639 -0.696211 0.226859 0.192293 0.190509 0.196109 0.191874 0.198488 0.189064 0.191266 0.188623 0.187663 0.189917 0.183951 0.217619 0.213998 0.247567 0.194308 0.195531 0.209487 0.215224 0.210484 0.371767 0.344263 0.00000 3.04499193e-01 8.46504321e-01 1.03987210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7740 2.1516 2.6431 3.4949 -82.6991 -80.1557 -77.3501 -7.1082 -11.4056 -1.9544 -2.6308 -0.0874 2.7182 -7.1082 -11.4056 -1.9544 -8.8364 8.4331 17.7103 6.9767 14.2407 61.3578 -14.3220 3.1064 13.4412 5.5030 -6812.1858 -414.5204 -253.8519 -52.5089 -329.1485 -74.8958 -16.5241 -100.4793 1.8826 -1202.3585 -1098.7623 -116.2572 10.6462 -61.2559 -28.5362 0 -543.9695199 7.076E-9 3.191E-5 -1.9559575,-0.0649481,2.0209056,-5.284793,-8.4797991,-1.4530391 C01 [X(C10H22O2)] 0.3044992 0.8465043 1.0398721 @ 0.000034057 -0.000058921 0.000069986 -0.000027932 0.000002460 -0.000100959 0.000012350 -0.000013812 0.000019219 0.000013622 0.000004528 0.000006359 0.000011031 0.000099291 -0.000008234 -0.000000280 -0.000008546 -0.000005121 -0.000001754 0.000007929 0.000002285 -0.000002277 -0.000000757 -0.000009467 -0.000010741 -0.000160927 -0.000112896 0.000017875 -0.000026536 0.000004185 -0.000002200 -0.000000653 0.000022785 0.000023530 0.000001692 -0.000001929 -0.000013883 -0.000030133 0.000006277 -0.000006339 0.000000933 0.000008612 -0.000002438 0.000018923 -0.000008713 0.000009526 0.000009533 0.000008814 0.000019214 0.000031469 -0.000007753 -0.000001665 -0.000017976 -0.000000130 0.000002365 0.000006013 -0.000010465 0.000000484 0.000001990 0.000009585 -0.000000541 0.000019450 -0.000001508 -0.000000815 0.000004976 -0.000008151 -0.000000976 -0.000017424 0.000000260 0.000033287 0.000013783 0.000054934 -0.000022817 -0.000010150 0.000053273 -0.000026806 0.000044026 -0.000035028 -0.000032700 -0.000003134 0.000020487 -0.000002100 0.000022877 -0.000006220 -0.000000551 0.000007301 0.000007800 -0.000003424 0.000015797 -0.000014138 0.000003131 0.000002874 0.000011984 -0.000007150 -0.000014893 -0.000010451 -0.000026651 0.000015754 -0.000049474 0.000013567 0.000032264 0.000083791 152.1058 AuxInfo=1/0/N:12,11,8,7,6,4,3,9,10,5,1,2/E:(8,9)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s1s5;s2s5;s8;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000225556 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,8,7,6,4,3,9,10,5,1,2/E:(8,9)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s1s5;s2s5;s8;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7365.inp" -scrdir="/scratch/" chk=000225556-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 000225556 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000053 0.057345 0.017496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.897480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.6746534525 164 376 164 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 152.1058 AuxInfo=1/0/N:12,11,8,7,6,4,3,9,10,5,1,2/E:(8,9)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s1s5;s2s5;s8;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847082 0.000000 3.266979 3.844548 0.000000 4.258240 5.119838 1.544943 0.000000 2.516338 2.535803 1.551801 2.597656 0.000000 5.370759 6.410217 2.576871 1.545403 3.974244 0.000000 6.558918 7.696187 3.961354 2.581745 5.179165 1.545368 0.000000 7.772406 8.988031 5.159205 3.965118 6.522443 2.582340 1.545368 0.000000 1.467144 2.826238 2.583020 3.287990 1.556786 4.645255 5.694794 7.062022 0.000000 2.822894 1.483054 2.523789 3.905672 1.548131 5.081824 6.433837 7.657593 2.544070 0.000000 9.012601 10.276306 6.507209 5.164481 7.761794 3.965962 2.582740 1.545924 8.208409 8.993917 0.000000 10.255732 11.562414 7.735822 6.506172 9.084803 5.158963 3.961303 2.576629 9.560298 10.231133 1.544075 0.000000 2.894055 4.085374 1.109220 2.187640 2.168477 2.804727 4.252809 5.276543 2.694937 2.876953 6.687618 7.813329 0.000000 4.084929 4.071039 1.111230 2.171485 2.190344 2.805535 4.242583 5.275053 3.516056 2.600420 6.681500 7.812205 1.778795 0.000000 4.912461 5.284416 2.180523 1.110577 2.844336 2.180988 2.810634 4.253037 3.732511 4.114727 5.283559 6.686682 3.101063 2.514933 0.000000 3.983723 5.301557 2.186550 1.109548 2.824187 2.175238 2.804106 4.246483 2.962035 4.304523 5.274783 6.678895 2.559259 3.094238 1.776030 0.000000 3.416381 2.959031 2.179051 2.707348 1.112906 4.193089 5.182348 6.616454 2.168046 2.185124 7.728859 9.123380 3.071237 2.647100 2.508781 2.935290 0.000000 5.140789 6.554291 2.804501 2.178961 4.247100 1.109793 2.180418 2.812424 4.694538 5.266371 4.253512 5.277140 2.574940 3.139721 3.095372 2.529395 4.711787 0.000000 5.894204 6.546379 2.802559 2.180295 4.265556 1.110336 2.180596 2.811082 5.219985 5.117602 4.255553 5.277276 3.115404 2.572667 2.537160 3.092082 4.464143 1.775690 0.000000 6.380848 7.814503 4.251495 2.810692 5.293731 2.179879 1.110291 2.179590 5.509927 6.680394 2.808705 4.248869 4.454110 4.780056 3.134350 2.575613 5.302407 2.534638 3.095852 0.000000 7.001343 7.806770 4.249783 2.810436 5.307262 2.180823 1.110362 2.180048 5.962491 6.562990 2.812866 4.250945 4.787195 4.428354 2.581960 3.128128 5.081543 3.096222 2.537448 1.776175 0.000000 8.147397 9.089543 5.279601 4.255837 6.707429 2.814653 2.181234 1.110331 7.456258 7.685382 2.179856 2.802002 5.453007 5.159084 4.447698 4.783975 6.793993 3.140614 2.586569 3.096092 2.535093 0.000000 7.616892 9.092062 5.276716 4.253080 6.693101 2.810064 2.180829 1.110156 7.096423 7.781487 2.179470 2.803279 5.158100 5.459184 4.787553 4.440439 6.957892 2.583341 3.131604 2.537067 3.096095 1.775790 0.000000 2.124736 2.809126 3.500766 4.059042 2.200417 5.516109 6.432636 7.874213 1.110734 2.989629 8.922386 10.335264 3.771685 4.356483 4.272407 3.656692 2.360483 5.676749 6.097299 6.183157 6.569355 8.294803 7.989832 0.000000 2.056613 3.923300 2.671771 2.894261 2.199273 4.147372 5.015168 6.375673 1.103166 3.475001 7.432751 8.794342 2.689479 3.755463 3.467246 2.247554 2.667936 4.139767 4.914004 4.669386 5.366191 6.902365 6.373140 1.790812 0.000000 3.924927 2.138257 2.892491 4.172139 2.200150 5.256144 6.583233 7.760865 3.496498 1.108352 9.090719 10.298936 3.461734 2.564728 4.162719 4.777562 2.441156 5.594093 5.084183 6.979817 6.577469 7.649069 7.993289 3.852780 4.353047 0.000000 2.711566 2.045226 2.644852 4.173672 2.182866 5.115071 6.577529 7.660612 2.931940 1.102196 9.080815 10.218244 2.587916 2.646932 4.612744 4.598136 3.084863 5.088827 5.106244 6.851813 6.864655 7.659455 7.642894 3.605475 3.762457 1.794106 0.000000 9.336997 10.357870 6.685258 5.280351 7.845999 4.252424 2.808291 2.178694 8.393628 9.085592 1.109329 2.181996 7.038014 6.800449 5.163553 5.450718 7.659697 4.786314 4.448833 3.127558 2.581605 2.534833 3.093536 9.018500 7.670732 9.085946 9.289949 0.000000 8.879131 10.361117 6.683673 5.279385 7.834964 4.249803 2.809299 2.178077 8.077349 9.167766 1.109304 2.181769 6.812484 7.030993 5.460555 5.153820 7.806995 4.440616 4.785918 2.578215 3.136032 3.093427 2.531944 8.740865 7.200193 9.378099 9.276649 1.774749 0.000000 10.583079 11.681942 7.857905 6.725352 9.257747 5.320148 4.284830 2.845201 9.893090 10.293154 2.198265 1.106491 7.976630 7.776691 6.846732 7.068239 9.289289 5.502276 5.204251 4.814066 4.472703 2.617687 3.168680 10.695154 9.219786 10.255605 10.260611 2.547219 3.108254 0.000000 11.135012 12.463025 8.666998 7.361287 9.957038 6.099234 4.781379 3.540322 10.383689 11.160029 2.204905 1.105652 8.784833 8.781831 7.466197 7.456525 9.928026 6.265770 6.268444 4.936272 4.941030 3.819827 3.818815 11.101815 9.575675 11.228007 11.198925 2.531685 2.529146 1.787259 0.000000 10.175539 11.681415 7.853002 6.721656 9.245169 5.314576 4.283094 2.841569 9.621641 10.362609 2.197871 1.106418 7.773210 7.976473 7.072350 6.838016 9.409145 5.198444 5.493063 4.472878 4.814463 3.161006 2.615120 10.458116 8.827094 10.513283 10.244501 3.108186 2.548738 1.785522 1.787154 0.000000 0.996198 2.114926 3.727310 4.894060 2.727027 6.063859 7.317626 8.546651 1.984126 2.512779 9.821965 11.068694 3.470543 4.364461 5.429914 4.749602 3.565653 5.900760 6.465969 7.218191 7.686365 8.841006 8.433032 2.312892 2.861166 3.600227 2.424066 10.097463 9.743407 11.338451 11.965446 11.018911 0.000000 3.443666 0.989639 4.229994 5.319241 2.773969 6.714956 7.887275 9.256256 3.075232 2.040216 10.463269 11.810613 4.666247 4.469853 5.296778 5.462342 2.817235 6.993264 6.871170 7.980644 7.872287 9.373512 9.461088 2.739215 4.141804 2.411612 2.882745 10.450323 10.530268 11.941278 12.663340 12.008632 2.797801 0.000000 C10H22O2 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 0 152.1058 AuxInfo=1/0/N:12,11,8,7,6,4,3,9,10,5,1,2/E:(8,9)(11,12)/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s7;s1s5;s2s5;s8;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9961571 0.2027388 0.1975735 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= 6786 NPrTT= 33214 LenC2= 5888 LenP2D= 19200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.42D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.635201146484 -543.725381491087 -0.090180344603 -543.957384552817 -0.232003061730 -543.965005490667 -0.007620937850 -543.969328797716 -0.004323307049 -543.969347216250 -0.000018418535 -543.969351630514 -0.000004414263 -543.969519342486 -0.000167711973 -543.969519402904 -0.000000060418 -543.969519461747 -0.000000058843 -543.969519479317 -0.000000017569 -543.969519480090 -0.000000000774 -543.969519480109 -0.000000000019 -543.969519479402 0.000000000707 -543.969519479 14 5.410757851896e+02 -2.686677224234e+03 8.919572661124e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 402653184 MDV= 311014416 LenX= 311014416 LenY= 310987079 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793055. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.63D-15 1.00D-09 XBig12= 9.89D+01 1.63D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.63D-15 1.00D-09 XBig12= 6.77D+00 3.33D-01. 102 vectors produced by pass 2 Test12= 5.63D-15 1.00D-09 XBig12= 1.65D-02 2.54D-02. 99 vectors produced by pass 3 Test12= 5.63D-15 1.00D-09 XBig12= 2.68D-06 1.75D-04. 37 vectors produced by pass 4 Test12= 5.63D-15 1.00D-09 XBig12= 8.81D-11 8.61D-07. 3 vectors produced by pass 5 Test12= 5.63D-15 1.00D-09 XBig12= 2.68D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 445 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.920 -1.019 100.896 1.339 0.988 101.498 180.457 0.671 168.581 -0.291 -3.526 173.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.200S Sat Dec 9 20:12:21 2017 -18.77366 -18.73871 -9.94752 -9.93378 -9.90611 -9.89200 -9.89017 -9.88666 -9.88619 -9.88525 -9.88395 -9.87763 -0.93749 -0.90558 -0.73723 -0.71831 -0.68877 -0.64721 -0.61420 -0.59712 -0.55022 -0.51701 -0.51293 -0.50720 -0.46160 -0.43241 -0.42222 -0.41405 -0.40485 -0.39459 -0.37416 -0.37332 -0.35929 -0.34503 -0.33867 -0.33209 -0.31880 -0.31542 -0.30376 -0.29389 -0.28908 -0.28801 -0.27724 -0.27607 -0.27092 -0.26400 -0.25578 -0.22865 -0.20304 0.01884 0.07301 0.08309 0.08791 0.09244 0.09955 0.10815 0.12162 0.12381 0.12493 0.13551 0.13972 0.14506 0.14904 0.15819 0.16145 0.16510 0.17087 0.17330 0.17995 0.18126 0.19337 0.19473 0.19691 0.20385 0.21284 0.21599 0.22426 0.23515 0.23665 0.24465 0.25784 0.26520 0.27967 0.28195 0.29628 0.30484 0.30984 0.31960 0.32324 0.32798 0.34192 0.34441 0.35785 0.36650 0.37671 0.38097 0.39238 0.40693 0.42026 0.43798 0.44421 0.45919 0.46739 0.48284 0.49771 0.50975 0.52573 0.53343 0.54433 0.56295 0.59818 0.63678 0.65911 0.74608 0.75878 0.80603 0.81850 0.84705 0.85187 0.88556 0.90044 0.93517 0.94769 0.95779 0.96956 0.97558 0.98267 0.99039 1.01111 1.01260 1.03511 1.05123 1.07322 1.08493 1.09077 1.09687 1.11577 1.13398 1.15167 1.16238 1.17475 1.18867 1.21217 1.23237 1.24320 1.27097 1.31465 1.34158 1.41477 1.52113 1.61790 1.76928 22.45298 22.51549 22.56971 22.58257 22.60673 22.63746 22.66177 22.67801 22.69051 22.69408 41.46292 41.52634 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.444211 -0.465817 -0.420328 -0.390450 -0.060640 -0.375092 -0.374968 -0.353865 -0.380046 -0.428749 -0.356674 -0.696176 0.226885 0.192314 0.190512 0.196108 0.191912 0.198492 0.189064 0.191268 0.188628 0.187662 0.189917 0.183972 0.217640 0.214006 0.247573 0.194318 0.195537 0.209479 0.215217 0.210478 0.371769 0.344266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.072443 -0.121551 -0.001129 -0.003830 0.131272 0.012464 0.004928 0.023714 0.021566 0.032829 0.033180 -0.061002 0.00000 -3.46477764e-01 -8.94414320e-01 9.85198634e-01 1.47920215e+02 -1.01928256e+00 1.00895839e+02 1.33854530e+00 9.87637585e-01 1.01497705e+02 -5.6537 -0.0003 0.0004 0.0007 9.6376 24.5893 28.4542 45.4454 49.3491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4266 45.3157 49.2638 71.7508 95.9971 109.7694 121.3115 139.5550 151.9398 167.9187 199.6462 221.4468 235.3063 268.5451 305.3946 342.2260 373.5125 403.6533 470.4969 503.4169 607.6063 657.4998 719.8033 728.0274 757.7324 806.4479 826.1448 887.8173 891.7314 911.9249 933.4926 943.4509 978.6499 998.0316 1012.9552 1029.3198 1038.5924 1056.1414 1074.9195 1080.1662 1089.2194 1112.7542 1141.2284 1159.1932 1189.0047 1211.2840 1221.7646 1232.9487 1258.7340 1270.9095 1280.8933 1283.0611 1292.3818 1293.6395 1306.7686 1327.1273 1337.6281 1349.8598 1354.4452 1355.3709 1359.4651 1377.9761 1389.5307 1389.7111 1458.9912 1461.3231 1463.6686 1467.8300 1470.6536 1475.8364 1475.9208 1476.6580 1483.3761 1488.2987 2938.9729 2950.1070 2951.8187 2953.0842 2956.0436 2962.2224 2965.7289 2968.6293 2972.0738 2984.9368 2988.4089 2992.7092 3002.7317 3016.1885 3029.6110 3041.4156 3068.3634 3069.0296 3070.9198 3086.8832 3483.0647 3575.1205 3.7961 1.7862 3.7692 3.4870 2.0248 2.0891 3.6913 2.4151 2.1527 2.2478 3.8989 1.1437 4.0918 2.6262 2.2747 1.3852 2.6996 3.6840 2.7951 2.8942 2.3658 1.1075 1.0631 1.0926 1.1751 2.2749 1.4559 1.8761 1.4207 2.0051 3.4233 1.7959 1.4362 3.8951 2.4157 1.8793 2.3145 2.0108 2.1966 2.2232 1.8634 1.9116 1.7549 1.8149 1.6682 1.2555 1.3387 1.3600 1.2602 1.2419 1.0326 1.2117 1.1453 1.0844 1.3207 1.4060 1.3354 1.5152 1.3638 1.6025 1.5227 1.2129 1.2175 1.1916 1.0732 1.0723 1.0732 1.0751 1.0728 1.0468 1.0795 1.0730 1.0866 1.0918 1.0780 1.0590 1.0590 1.0603 1.0609 1.0615 1.0719 1.0594 1.0366 1.0960 1.0669 1.0968 1.1000 1.1026 1.1040 1.1043 1.1006 1.0950 1.0993 1.0992 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