Gaussian 09 GINC-KIMIK2068 CBGUSER 000143548 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,11,12,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:1.3,2.3,9.3,10.3,11.3,14.1/rA:30O1CCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s3;s4s7;s5s8;s6s9;s7;s8;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15107.inp" -scrdir="/scratch/" chk=000143548.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143548 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 9 3 4 5 6 7 8 9 10 15 16 11 17 18 12 19 20 10 13 11 14 12 21 22 23 24 25 26 27 28 29 30 1.2257 1.5491 1.5358 1.5342 1.5361 1.507 1.5084 1.5254 1.5251 1.0968 1.0951 1.5244 1.0971 1.0951 1.5231 1.0967 1.0951 1.5058 1.3392 1.5052 1.3394 1.5079 1.0944 1.0955 1.0943 1.0954 1.0923 1.0935 1.084 1.0849 1.0838 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 15 2 2 2 11 11 17 2 2 2 12 12 19 3 3 10 3 3 11 1 1 3 4 4 4 7 7 21 5 5 5 8 8 23 6 6 6 9 9 25 7 7 27 8 8 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 5 6 5 6 6 7 8 9 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 10 13 13 11 14 14 3 12 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 27 28 28 29 30 30 105.0218 105.3516 106.1509 113.2977 112.8988 113.1834 104.0489 104.0581 102.2651 116.8713 113.5469 113.8038 104.721 111.6182 112.4228 109.2983 111.7411 107.0728 104.6232 111.4496 112.4392 109.3569 111.7653 107.2326 105.581 111.3474 112.3916 108.9583 111.6425 106.9387 110.9162 126.2563 122.8254 110.7647 126.2826 122.8553 124.4276 123.0003 112.5534 103.7574 111.1266 110.4593 112.7715 109.8922 108.7715 103.2792 111.1957 110.6563 112.9989 109.9173 108.726 102.5585 111.6794 111.7587 111.1125 109.0201 110.4525 121.5837 120.9329 117.4813 121.6033 120.9418 117.4544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 9 9 2 2 7 7 9 9 2 2 7 7 8 8 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 13 13 13 3 3 10 10 3 3 3 14 14 14 3 3 11 11 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 6 6 6 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 7 8 9 7 8 9 7 8 9 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 10 13 10 13 10 13 11 14 11 14 11 14 1 12 1 12 1 12 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 4 21 22 4 21 22 27 28 27 28 5 23 24 5 23 24 29 30 29 30 6 25 26 6 25 26 -22.6804 100.2057 -141.0943 -142.5698 -19.6837 99.0163 97.1306 -139.9833 -21.2833 33.9685 -84.1747 155.4837 148.425 30.2818 -90.0598 -81.2454 160.6113 40.2697 33.3442 -84.7258 154.835 -80.9145 161.0155 40.5762 148.8989 30.8289 -89.6103 33.3455 -84.7605 155.2828 147.8801 29.7741 -90.1825 -81.7326 160.1614 40.2048 3.1835 -177.3438 -110.8643 68.6084 113.5439 -66.9834 -1.2294 175.2436 112.8133 -70.7138 -111.7056 64.7674 -176.3883 2.0777 72.1597 -109.3744 -64.821 113.6449 -31.3623 -152.8159 86.3626 88.3471 -33.1065 -153.928 -153.3246 85.2218 -35.5996 -33.2911 -154.7641 84.2926 86.1962 -35.2768 -156.2201 -155.2247 83.3023 -37.641 -30.6087 -149.6655 86.0333 89.0857 -29.9711 -154.2723 -153.0276 87.9156 -36.3856 17.5923 137.9382 -100.5259 -161.9018 -41.5558 79.98 0.8125 -179.7272 -179.7736 -0.3133 21.5996 141.8474 -96.5013 -155.016 -34.7682 86.8831 1.5738 -178.1637 177.6473 -2.0902 -163.7032 -44.25 77.7087 17.8055 137.2588 -100.7825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 34272 LenC2= 6599 LenP2D= 23303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.11D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00441 0.00511 0.00599 0.01123 0.01179 0.01556 0.02323 0.02570 0.02870 0.02908 0.02955 0.03206 0.03268 0.03509 0.03730 0.04194 0.04498 0.05068 0.05096 0.05294 0.05438 0.05571 0.05912 0.05986 0.06099 0.06621 0.06644 0.07050 0.07172 0.07232 0.07537 0.07736 0.07926 0.08148 0.08262 0.08493 0.10214 0.10547 0.10626 0.10887 0.11300 0.11336 0.15950 0.15965 0.15998 0.16103 0.19939 0.20295 0.22199 0.23495 0.24607 0.25070 0.26868 0.27129 0.27370 0.27727 0.27831 0.28194 0.29915 0.30057 0.30173 0.30701 0.30983 0.31195 0.34020 0.34030 0.34071 0.34150 0.34190 0.34224 0.34233 0.34274 0.34305 0.34372 0.34575 0.34752 0.35411 0.35506 0.35572 0.35722 0.57357 0.58086 0.91779 RFO step: Lambda=-7.30046529D-09. 1 2 0.00141589 0.00000097 0.00000056 0.00000022 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 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.36377 2.98063 2.94077 2.94287 2.95461 2.91403 2.91421 2.93974 2.93163 2.09233 2.08964 2.93440 2.09345 2.08879 2.92280 2.09167 2.08747 2.88646 2.55698 2.88340 2.55973 2.90064 2.08608 2.09776 2.08580 2.09687 2.08422 2.09683 2.06832 2.07203 2.07006 2.07188 1.83459 1.83573 1.84518 1.97944 1.96763 1.98366 1.84785 1.84938 1.84383 2.01992 1.96323 1.92533 1.82568 1.92049 1.95478 1.91216 1.97255 1.87810 1.82416 1.92588 1.95407 1.91125 1.97208 1.87658 1.84496 1.92149 1.94703 1.91041 1.96759 1.87266 1.88534 2.18896 2.20884 1.87527 2.19436 2.21194 2.18863 2.19745 1.89706 1.81690 1.97990 1.91831 1.96147 1.91935 1.86820 1.81035 1.98180 1.91536 1.96537 1.91669 1.87394 1.83129 2.00909 1.94158 1.93768 1.87185 1.86877 2.12238 2.11733 2.04348 2.12102 2.11479 2.04726 -0.22345 1.93070 -2.30924 -2.31757 -0.16341 1.87982 1.86165 -2.26738 -0.22414 0.52029 -1.53217 2.66283 2.51631 0.46385 -1.62434 -1.48119 2.74953 0.66134 0.49502 -1.55815 2.63560 -1.50031 2.72970 0.64026 2.50516 0.45199 -1.63744 0.47452 -1.58711 2.61904 2.46960 0.40796 -1.66907 -1.53003 2.69153 0.61449 -0.16313 2.96912 -2.20566 0.92658 1.84234 -1.30859 -0.23760 2.84615 1.80408 -1.39535 -2.22532 0.85843 3.04149 -0.10986 1.03359 -2.11777 -1.25044 1.88139 -0.62080 -2.75831 1.43423 1.43736 -0.70016 -2.79080 -2.75174 1.39393 -0.69671 -0.64176 -2.78075 1.40529 1.42142 -0.71757 -2.81472 -2.77056 1.37364 -0.72351 -0.54025 -2.67546 1.47823 1.52877 -0.60644 -2.73593 -2.67163 1.47635 -0.65315 0.48642 2.63602 -1.56789 -2.64569 -0.49609 1.58318 0.00632 -3.13813 3.13685 -0.00760 0.54564 2.69547 -1.50048 -2.53736 -0.38753 1.69970 -0.00207 -3.12676 3.07066 -0.05403 -2.74767 -0.56677 1.46928 0.40375 2.58465 -1.66249 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00005 0.00003 -0.00007 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00004 0.00002 -0.00007 -0.00003 0.00000 -0.00001 0.00000 -0.00006 0.00025 -0.00018 -0.00010 0.00004 0.00001 -0.00002 0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00020 0.00008 0.00012 -0.00016 0.00004 0.00011 0.00002 0.00005 -0.00007 -0.00019 0.00008 -0.00004 0.00006 0.00004 0.00004 -0.00009 0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00008 0.00003 -0.00004 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00120 0.00112 0.00091 0.00115 0.00107 0.00087 0.00116 0.00108 0.00087 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-0.00038 -0.00041 -0.00045 -0.00041 -0.00044 -0.00048 -0.00041 -0.00044 -0.00049 0.00147 0.00150 0.00163 0.00175 0.00179 0.00191 -0.00020 -0.00012 -0.00054 -0.00046 0.00083 0.00085 0.00089 0.00093 0.00095 0.00099 -0.00017 -0.00003 -0.00029 -0.00015 0.00101 0.00102 0.00113 0.00098 0.00099 0.00110 2.36375 2.98067 2.94080 2.94293 2.95465 2.91392 2.91418 2.93978 2.93166 2.09234 2.08963 2.93441 2.09344 2.08879 2.92281 2.09167 2.08747 2.88641 2.55697 2.88337 2.55974 2.90060 2.08606 2.09778 2.08579 2.09687 2.08420 2.09684 2.06832 2.07203 2.07008 2.07188 1.83462 1.83578 1.84522 1.97946 1.96756 1.98361 1.84787 1.84938 1.84383 2.01984 1.96349 1.92515 1.82560 1.92052 1.95480 1.91213 1.97261 1.87810 1.82418 1.92589 1.95405 1.91123 1.97211 1.87655 1.84495 1.92149 1.94705 1.91036 1.96764 1.87266 1.88517 2.18903 2.20894 1.87513 2.19437 2.21206 2.18864 2.19752 1.89698 1.81672 1.97999 1.91825 1.96154 1.91938 1.86825 1.81028 1.98184 1.91535 1.96541 1.91665 1.87397 1.83119 2.00911 1.94152 1.93774 1.87186 1.86883 2.12237 2.11733 2.04348 2.12100 2.11478 2.04728 -0.22217 1.93189 -2.30827 -2.31635 -0.16229 1.88074 1.86288 -2.26624 -0.22321 0.51987 -1.53252 2.66245 2.51597 0.46358 -1.62464 -1.48165 2.74915 0.66093 0.49438 -1.55878 2.63500 -1.50102 2.72900 0.63960 2.50458 0.45141 -1.63799 0.47417 -1.58740 2.61875 2.46927 0.40770 -1.66934 -1.53043 2.69119 0.61415 -0.16484 2.96713 -2.20734 0.92463 1.84077 -1.31045 -0.23882 2.84485 1.80283 -1.39669 -2.22644 0.85722 3.04027 -0.11105 1.03222 -2.11910 -1.25175 1.88012 -0.62142 -2.75896 1.43351 1.43671 -0.70083 -2.79155 -2.75238 1.39327 -0.69745 -0.64187 -2.78088 1.40509 1.42132 -0.71769 -2.81490 -2.77068 1.37350 -0.72372 -0.54063 -2.67586 1.47778 1.52836 -0.60687 -2.73641 -2.67205 1.47591 -0.65364 0.48789 2.63752 -1.56626 -2.64394 -0.49431 1.58510 0.00612 -3.13825 3.13631 -0.00806 0.54647 2.69632 -1.49958 -2.53644 -0.38658 1.70069 -0.00224 -3.12679 3.07037 -0.05418 -2.74666 -0.56574 1.47041 0.40473 2.58564 -1.66140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.008283 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.920566e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 9 3 4 5 6 7 8 9 10 15 16 11 17 18 12 19 20 10 13 11 14 12 21 22 23 24 25 26 27 28 29 30 1.2509 1.5773 1.5562 1.5573 1.5635 1.542 1.5421 1.5556 1.5514 1.1072 1.1058 1.5528 1.1078 1.1053 1.5467 1.1069 1.1046 1.5274 1.3531 1.5258 1.3545 1.535 1.1039 1.1101 1.1038 1.1096 1.1029 1.1096 1.0945 1.0965 1.0954 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 15 2 2 2 11 11 17 2 2 2 12 12 19 3 3 10 3 3 11 1 1 3 4 4 4 7 7 21 5 5 5 8 8 23 6 6 6 9 9 25 7 7 27 8 8 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 5 6 5 6 6 7 8 9 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 10 13 13 11 14 14 3 12 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 27 28 28 29 30 30 105.1144 105.1798 105.7211 113.4133 112.7368 113.6552 105.8742 105.9619 105.6438 115.7331 112.4847 110.3135 104.6035 110.036 112.0009 109.5587 113.0188 107.6074 104.5165 110.3448 111.9601 109.5066 112.9918 107.52 105.7087 110.0934 111.5568 109.4586 112.7346 107.2955 108.0223 125.4181 126.5572 107.4448 125.7276 126.7349 125.3993 125.9044 108.6937 104.101 113.4398 109.9111 112.3838 109.9708 107.0399 103.7255 113.5489 109.7418 112.6073 109.8182 107.3687 104.9253 115.1121 111.2444 111.0209 107.2491 107.0727 121.6031 121.3142 117.0825 121.5257 121.1684 117.2991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 9 9 2 2 7 7 9 9 2 2 7 7 8 8 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 13 13 13 3 3 10 10 3 3 3 14 14 14 3 3 11 11 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 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 6 6 6 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 7 8 9 7 8 9 7 8 9 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 10 13 10 13 10 13 11 14 11 14 11 14 1 12 1 12 1 12 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 4 21 22 4 21 22 27 28 27 28 5 23 24 5 23 24 29 30 29 30 6 25 26 6 25 -12.803 110.6212 -132.3099 -132.7871 -9.363 107.706 106.6646 -129.9112 -12.8422 29.8105 -87.7867 152.5689 144.1738 26.5766 -93.0678 -84.8662 157.5367 37.8922 28.3625 -89.2757 151.0085 -85.9617 156.4002 36.6844 143.5353 25.8971 -93.8187 27.1881 -90.9347 150.0597 141.4975 23.3746 -95.6309 -87.664 154.2131 35.2076 -9.3465 170.1181 -126.3752 53.0894 105.5585 -74.9769 -13.6136 163.0726 103.3661 -79.9477 -127.5016 49.1846 174.2647 -6.2945 59.2201 -121.3391 -71.645 107.7958 -35.569 -158.0396 82.1756 82.3545 -40.116 -159.9009 -157.6634 79.8661 -39.9188 -36.77 -159.3252 80.5171 81.4414 -41.1139 -161.2715 -158.7412 78.7036 -41.454 -30.9541 -153.2924 84.6965 87.592 -34.7462 -156.7574 -153.0732 84.5886 -37.4226 27.87 151.0327 -89.8334 -151.5868 -28.4241 90.7098 0.3621 -179.8014 179.7282 -0.4352 31.2628 154.439 -85.971 -145.3803 -22.2041 97.3859 -0.1184 -179.1499 175.9358 -3.0957 -157.4299 -32.4734 84.1834 23.1329 148.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,12,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:1.3,2.3,9.3,10.3,11.3,14.1/rA:30O1CCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s3;s4s7;s5s8;s6s9;s7;s8;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585805 0.000000 2.437901 1.549128 0.000000 4.715765 1.535812 2.447818 0.000000 4.286420 1.534158 2.451900 2.564398 0.000000 3.533231 1.536096 2.466425 2.560122 2.562951 0.000000 3.166948 2.409168 1.506953 2.384494 3.626028 3.214911 0.000000 3.119679 2.410423 1.508366 3.234649 2.375586 3.621258 2.569212 0.000000 1.225679 2.393902 1.525436 3.608602 3.208927 2.364832 2.536646 2.541546 0.000000 4.412638 2.423851 2.481679 1.525101 3.755560 3.146183 1.505847 3.545393 3.542471 0.000000 4.339342 2.420373 2.480042 3.145018 1.524379 3.755732 3.559541 1.505193 3.527738 4.030070 0.000000 2.406094 2.436460 2.522934 3.759772 3.169323 1.523116 3.527831 3.569797 1.507903 4.032883 4.062439 0.000000 3.380701 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 1.13248 0.85917 0.97620 0.84408 1.13450 0.95991 1.29624 0.23749 0.33409 0.38089 1.17433 0.81384 0.72244 0.49347 0.85031 0.87444 0.87076 -0.06208 -0.05454 -0.06132 1.17418 0.81366 0.71380 0.70585 0.89197 0.89119 0.88268 0.05747 0.03727 0.05028 1.17425 0.81411 0.72326 0.64290 0.91064 0.86865 0.90494 0.20472 0.13180 0.18237 1.17425 0.81411 0.72312 0.64526 0.90514 0.87813 0.90228 0.19024 0.11603 0.21720 1.17423 0.81414 0.72170 0.64342 0.90390 0.92380 0.86225 0.18516 0.23043 0.08745 1.17444 0.81383 0.76103 0.31396 0.93618 0.85599 0.77903 -0.14431 -0.18944 0.10779 1.17444 0.81382 0.75998 0.32489 0.94491 0.83310 0.79340 -0.14446 -0.12940 0.04362 1.17467 0.81360 0.79864 0.34852 0.88939 0.65336 0.91374 0.05685 0.17046 0.09081 1.17422 0.81415 0.72515 0.64404 0.87018 0.90300 0.92804 0.14201 0.14695 0.28201 1.17422 0.81415 0.72537 0.64540 0.86882 0.92021 0.91233 0.14028 0.24498 0.18421 1.17419 0.81414 0.72855 0.61058 0.86814 0.93164 0.91433 0.07438 0.26223 0.17060 1.17433 0.81415 0.74258 0.65925 0.94628 0.90998 0.79869 0.18597 0.27709 0.28253 1.17433 0.81415 0.74320 0.65783 0.94648 0.88839 0.81930 0.16213 0.29897 0.28375 0.51992 0.25280 0.51919 0.25031 0.52045 0.25643 0.51903 0.24566 0.52000 0.25364 0.51861 0.24618 0.51662 0.24011 0.51704 0.25287 0.51702 0.24039 0.51679 0.25314 0.51282 0.22386 0.51206 0.22937 0.51651 0.24424 0.51871 0.25001 0.51641 0.24521 0.51885 0.25013 -3.5389 0.1284 -1.2407 3.7523 -86.6066 -79.2330 -85.3956 -0.0379 -5.6450 -0.1357 -2.8615 4.5120 -1.6505 -0.0379 -5.6450 -0.1357 5.7206 0.1703 5.0723 2.8554 -0.9880 -8.4610 -16.7175 0.5449 -3.1712 -1.6517 -1016.6620 -936.2755 -896.5543 -1.6702 -6.5836 2.3625 7.3089 -4.5137 -2.8305 -328.9124 -355.9745 -293.7369 -4.6485 -10.9018 2.0449 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,12,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:1.3,2.3,9.3,10.3,11.3,14.1/rA:30O1CCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s3;s4s7;s5s8;s6s9;s7;s8;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.707874 0.000000 2.497809 1.577282 0.000000 4.733210 1.556186 2.487883 0.000000 4.561482 1.557300 2.489851 2.602474 0.000000 3.628867 1.563510 2.503754 2.597511 2.612207 0.000000 3.133608 2.489227 1.542036 2.427845 3.644218 3.408063 0.000000 3.182767 2.490741 1.542133 3.437833 2.421519 3.634210 2.611711 0.000000 1.250853 2.496229 1.555645 3.647357 3.413841 2.443611 2.575410 2.542414 0.000000 4.269340 2.458819 2.483632 1.551354 3.789454 3.233643 1.527450 3.692944 3.479308 0.000000 4.532155 2.459414 2.473288 3.251987 1.552818 3.794503 3.479571 1.525831 3.644530 4.067448 0.000000 2.484477 2.479163 2.511328 3.781162 3.297801 1.546680 3.640695 3.487504 1.534954 4.027306 4.106789 0.000000 3.390574 3.797161 2.574333 3.697741 4.800576 4.673803 1.353097 3.206318 3.315633 2.574109 4.301027 4.642942 0.000000 3.214865 3.788787 2.579249 4.729283 3.669211 4.750852 3.409000 1.354549 3.081461 4.743725 2.575916 4.241042 3.519199 0.000000 5.404319 2.197337 2.964089 1.107213 2.643864 3.519155 2.852197 3.460430 4.360342 2.186935 2.949184 4.635322 3.940162 4.726334 0.000000 5.491532 2.221214 3.437106 1.105789 3.155069 2.725130 3.401440 4.445254 4.363090 2.229592 4.113254 4.155963 4.664065 5.761421 1.785890 0.000000 4.534860 2.202726 2.984015 3.520587 1.107807 2.656561 4.367693 2.836715 3.436681 4.631966 2.187989 3.013913 5.491512 3.870165 3.718014 3.946188 0.000000 5.612486 2.221348 3.432193 2.728605 1.105338 3.169701 4.351012 3.398559 4.429381 4.167212 2.230214 4.158232 5.544739 4.648726 2.543847 2.993561 1.785008 0.000000 3.955993 2.204269 3.009907 2.622926 3.518995 1.106863 3.443851 4.376209 2.915210 2.930712 4.635332 2.181275 4.671038 5.479687 3.697577 2.511323 3.722382 3.938628 0.000000 4.569841 2.221254 3.436344 3.164501 2.724960 1.104643 4.422059 4.322656 3.397660 4.109289 4.159314 2.221040 5.718960 5.464499 3.958919 3.011645 2.530909 3.005456 1.781121 0.000000 5.180693 3.435188 3.419270 2.233330 4.602058 4.299183 2.199073 4.423771 4.500895 1.103906 4.708926 5.129429 2.802692 5.394623 2.464365 2.751212 5.542374 4.836774 3.931507 5.110425 0.000000 4.239236 2.884403 2.985267 2.193622 4.386616 3.099300 2.173390 4.411805 3.517729 1.110084 4.896350 3.851063 3.107375 5.416344 3.084393 2.464531 5.069822 4.782614 2.452097 3.991035 1.780194 0.000000 5.161059 3.440231 3.424512 4.314123 2.235859 4.615398 4.509263 2.200286 4.380540 5.170266 1.103757 4.770886 5.211784 2.790658 3.947531 5.106981 2.471701 2.745744 5.552412 4.831954 5.791831 5.988340 0.000000 5.216542 2.866668 2.937426 3.104540 2.192375 4.377782 3.479372 2.169665 4.350534 3.886043 1.109616 4.912127 4.208867 3.148897 2.457027 3.984234 3.086346 2.469776 5.052144 4.773822 4.285971 4.865593 1.783465 0.000000 2.724706 3.448532 3.421678 4.571253 4.371309 2.248680 4.312482 4.490921 2.187935 4.619193 5.202889 1.102921 5.200971 5.117352 5.523544 4.812611 4.045776 5.171816 2.460624 2.793760 5.697560 4.194792 5.859776 5.987282 0.000000 2.946013 2.945132 3.026900 4.428635 3.231206 2.206158 4.396244 3.545591 2.144146 4.896193 4.009998 1.109595 5.360151 4.170940 5.134061 4.818360 2.601355 4.109423 3.084288 2.465288 5.989728 4.858751 4.435495 4.973271 1.779386 0.000000 3.108329 4.300849 2.838937 4.508022 5.103507 5.150406 2.140321 3.077726 3.339189 3.564720 4.385738 4.825028 1.094507 2.953447 4.700544 5.528035 5.662143 5.964112 5.304209 6.187128 3.875362 4.070699 5.134688 4.428019 5.379754 5.392531 0.000000 4.325023 4.609034 3.569948 4.188349 5.680427 5.454907 2.138995 4.241000 4.298787 2.847591 5.209832 5.550185 1.096472 4.546901 4.375991 5.048874 6.449204 6.314155 5.277849 6.496018 2.678426 3.291922 6.141761 4.953394 6.020859 6.347953 1.868941 0.000000 2.628694 4.285127 2.845673 5.210854 4.470316 5.028255 3.466243 2.141608 2.924438 4.937074 3.565159 4.272312 3.300584 1.095430 5.364586 6.237228 4.611940 5.505808 5.637318 5.855064 5.593368 5.461995 3.862767 4.113473 4.968730 4.309049 2.506026 4.305690 0.000000 4.227442 4.598684 3.572460 5.517089 4.153439 5.625871 4.390317 2.138724 4.113525 5.666497 2.849462 5.149473 4.436554 1.096392 5.349132 6.539648 4.289292 5.028640 6.431265 6.223401 6.244338 6.415745 2.654556 3.355248 6.053143 4.914441 3.815897 5.398439 1.871819 0.000000 0.8253801 0.7620037 0.7498151 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= 171 171 172 172 172 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 34272 LenC2= 6579 LenP2D= 23164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.21D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 172 172 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -579.050536885501 -579.164868996404 -0.114332110903 -579.272164544268 -0.107295547864 -578.394481149818 0.877683394450 -579.273656362419 -0.879175212601 -579.369627830741 -0.095971468322 -579.370171641234 -0.000543810493 -579.370594071349 -0.000422430114 -579.370639488767 -0.000045417418 -579.370640987796 -0.000001499029 -579.370781069038 -0.000140081242 -579.370781429936 -0.000000360897 -579.370781298502 0.000000131434 -579.370781465915 -0.000000167414 -579.370781469365 -0.000000003449 -579.370781469821 -0.000000000456 -579.370781469877 -0.000000000057 -579.370781469865 0.000000000012 -579.370781470 18 5.773487951269e+02 -3.242199777742e+03 1.138203985221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39230132e+00 5.05037270e-02 -4.88132371e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041083184 -0.002145283 0.014226891 -0.016431457 0.001254239 -0.005176863 -0.021868030 0.002829514 -0.000244951 -0.010051697 0.000075867 -0.002167397 -0.010254318 0.002701937 -0.001042835 -0.012659204 -0.000187451 0.003277920 0.009573410 -0.011847737 -0.003831528 0.012471554 0.009428745 -0.002935152 0.001353975 0.005282674 0.001641766 -0.004635736 0.000742757 -0.001779485 -0.003572603 0.001733308 0.001115785 -0.009190769 -0.008566762 -0.005873738 0.011510953 -0.000090370 0.001975417 0.011234343 -0.002513439 0.001171616 0.000673558 0.004969235 -0.004677108 -0.007678701 0.000263214 0.000926055 -0.000242127 0.002677972 0.006365921 -0.007466192 -0.000114816 -0.000874863 -0.001244182 -0.006462354 -0.001339095 -0.006931596 0.001793790 -0.001431985 0.002477153 -0.006302035 -0.002763547 -0.002769440 -0.006948904 0.003555868 0.003817625 0.005134337 -0.003639382 -0.002151337 -0.000319131 -0.007992703 0.003906644 0.001866621 0.008483837 0.000763368 0.006709694 0.004866610 0.007072226 0.001827901 0.002837141 0.001704405 -0.006593254 -0.003593459 0.006615194 -0.003265905 0.002674491 0.002889797 0.006065636 -0.003755227 0.041083184 0.007500295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -579.384478420234 -579.384495177784 -0.000016757550 -579.384495093504 0.000000084280 -579.384495261166 -0.000000167661 -579.384495280868 -0.000000019703 -579.384495285924 -0.000000005055 -579.384495286330 -0.000000000406 -579.384495286342 -0.000000000013 -579.384495286355 -0.000000000013 -579.384495286 9 5.763578086833e+02 -3.213667321861e+03 1.124561438655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.758173 -9.988134 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0.483265 0.509874 0.516432 0.542713 0.550415 0.552844 0.563384 0.587734 0.598354 0.624284 0.629256 0.644549 0.652870 0.683103 0.687416 0.696048 0.726469 0.770152 0.777314 0.814096 0.839001 0.868104 0.876443 0.919086 0.930143 0.935845 0.969684 0.972204 1.006666 1.013768 1.024736 1.078593 1.084019 1.108093 1.114381 1.130673 1.160596 1.183241 1.190492 1.196164 1.234378 1.242371 1.260784 1.271270 1.288027 1.304125 1.358543 1.432468 1.450228 1.491311 1.711384 22.362144 22.520095 22.532898 22.534930 22.608714 22.616225 22.655258 22.680544 22.688134 22.692139 22.715397 22.735456 22.784024 41.555915 29.116487 15.955371 15.954534 15.958284 15.955702 15.955738 15.955682 15.957107 15.956777 15.956826 15.957028 15.956983 15.955015 15.954999 2.659075 1.339444 1.420781 1.419443 1.493627 1.540535 1.484202 1.512360 1.452112 1.410347 1.379903 1.256649 1.292626 1.383426 1.018794 1.088924 1.070920 1.134791 1.644603 1.162635 1.210983 1.199289 1.265906 1.205932 1.485059 1.406218 1.359509 1.278167 1.350976 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2.902428 2.937196 3.417965 5.190230 57.411969 57.405579 57.412203 57.401319 57.407121 57.401081 57.385464 57.386064 57.387144 57.398700 57.396766 57.404954 57.405798 105.842660 5.763578086833D+02 PT2675.800S 2017-07-19T00:03:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.155047 0.378354 -0.218333 -0.557630 -0.565761 -0.546482 0.591501 0.585695 0.089965 -0.629756 -0.629970 -0.548775 -0.790846 -0.788529 0.227273 0.230494 0.223120 0.235317 0.226352 0.235208 0.243275 0.230084 0.242596 0.230070 0.263328 0.258565 0.239250 0.231279 0.238387 0.231015 0.00000 -9.91085 -9.90754 -9.90393 -9.90120 -9.90040 -9.89948 -9.89814 -9.88284 -9.88055 -0.95465 -0.80665 -0.72868 -0.72455 -0.69410 -0.65030 -0.63452 -0.61116 -0.56788 -0.55675 -0.50746 -0.50250 -0.49103 -0.43460 -0.42737 -0.42112 -0.41203 -0.39822 -0.39208 -0.38546 -0.37977 -0.36943 -0.35293 -0.34894 -0.33922 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22.53493 22.60871 22.61623 22.65526 22.68054 22.68813 22.69214 22.71540 22.73546 22.78402 41.55592 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 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 -18.75817 -9.98813 -9.91645 -9.91561 -9.91436 -9.91085 -9.90754 -9.90393 -9.90120 -9.90040 -9.89948 -9.89814 -9.88284 -9.88055 -0.95465 -0.80665 -0.72868 -0.72455 -0.69410 -0.65030 -0.63452 -0.61116 -0.56788 -0.55675 -0.50746 -0.50250 -0.49103 -0.43460 -0.42737 -0.42112 -0.41203 -0.39822 -0.39208 -0.38546 -0.37977 -0.36943 -0.35293 -0.34894 -0.33922 -0.32237 -0.31862 -0.31497 -0.31148 -0.30451 -0.28301 -0.27973 -0.27583 -0.27505 -0.22660 -0.20924 -0.19356 -0.06781 -0.02953 -0.00627 0.07534 0.08446 0.08791 0.09076 0.10018 0.10250 0.10544 0.12351 0.12846 0.13986 0.14785 0.15695 0.15829 0.16042 0.16422 0.16602 0.16944 0.17753 0.17968 0.19627 0.19968 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 1.13254 0.85912 0.97858 0.85743 1.09973 0.97266 1.29637 0.24458 0.34206 0.39382 1.17440 0.81389 0.72172 0.52007 0.84018 0.86365 0.85780 -0.04345 -0.05111 -0.05200 1.17429 0.81368 0.70922 0.74989 0.87373 0.87325 0.86720 0.05547 0.04264 0.05927 1.17431 0.81414 0.72336 0.65939 0.89819 0.85635 0.90013 0.19360 0.12374 0.19908 1.17431 0.81414 0.72298 0.66271 0.88944 0.86985 0.89494 0.17675 0.12160 0.22005 1.17429 0.81417 0.72163 0.66185 0.88742 0.92202 0.85023 0.16688 0.25063 0.08536 1.17451 0.81388 0.75918 0.34802 0.92528 0.83497 0.77946 -0.14665 -0.17542 0.10940 1.17452 0.81387 0.75986 0.35818 0.92575 0.82648 0.78409 -0.13501 -0.13109 0.04713 1.17475 0.81365 0.79723 0.37572 0.86680 0.64588 0.90482 0.05391 0.16934 0.08584 1.17428 0.81416 0.72329 0.66927 0.85433 0.89310 0.92362 0.13828 0.15081 0.26778 1.17428 0.81415 0.72348 0.67187 0.85233 0.91753 0.90113 0.14072 0.25337 0.16198 1.17426 0.81416 0.72576 0.64199 0.85211 0.92063 0.90834 0.08501 0.22470 0.18329 1.17437 0.81418 0.74218 0.66803 0.93726 0.89985 0.79726 0.17896 0.28025 0.27661 1.17436 0.81419 0.74169 0.67351 0.92402 0.88376 0.82893 0.16506 0.29409 0.28827 0.51507 0.26308 0.51460 0.25873 0.51503 0.26691 0.51462 0.25490 0.51513 0.26222 0.51432 0.25370 0.51274 0.24729 0.51094 0.27115 0.51301 0.24726 0.51035 0.26919 0.50842 0.23298 0.50511 0.25322 0.51121 0.25168 0.51316 0.26209 0.50936 0.24511 0.51300 0.25894 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.176899 0.354848 -0.218646 -0.542299 -0.546776 -0.534486 0.577367 0.576210 0.112054 -0.608916 -0.610840 -0.530246 -0.768956 -0.787885 0.221846 0.226671 0.218055 0.230481 0.222651 0.231972 0.239966 0.217914 0.239738 0.220455 0.258600 0.241667 0.237112 0.224752 0.245528 0.228064 0.00000 -1.38586141e+00 2.58543074e-01 -4.78158720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5225 0.6572 -1.2154 3.7838 -86.3402 -79.9539 -85.5640 1.7830 -5.5515 1.1422 -2.3875 3.9988 -1.6113 1.7830 -5.5515 1.1422 4.8190 5.5523 7.6374 2.8475 5.3718 -8.5680 -15.6237 4.4056 -4.5229 2.3819 -1074.1735 -947.0028 -909.5293 1.9636 -12.8984 0.8583 -2.0483 -8.7462 -5.4819 -338.3945 -367.8860 -296.8763 1.7328 -15.5960 1.7731 0 -579.3844953 5.92E-9 7.349E-6 -1.7750319,2.9729898,-1.1979579,1.3255847,-4.127418,0.849174 C01 [X(C13H16O1)] -1.3858614 0.2585431 -0.4781587 @ -0.000016265 -0.000008288 -0.000008672 0.000027572 -0.000004169 -0.000001370 -0.000023969 -0.000012758 -0.000021490 -0.000003425 0.000004277 -0.000000015 0.000001203 0.000007150 -0.000000530 -0.000008975 0.000005278 0.000000741 -0.000001368 0.000011219 -0.000007029 0.000003558 -0.000001102 0.000000959 0.000017820 0.000010438 0.000027676 -0.000003015 0.000002530 0.000001146 0.000001229 -0.000004424 0.000008766 0.000005937 -0.000008091 -0.000000621 -0.000000350 -0.000002502 -0.000001337 0.000007637 -0.000007055 -0.000000019 -0.000003395 0.000003432 -0.000002968 -0.000001370 0.000006440 -0.000005646 -0.000000414 0.000000870 -0.000002620 0.000001557 0.000003495 0.000002729 -0.000001033 0.000001157 -0.000001195 -0.000002084 -0.000001343 -0.000002321 -0.000001114 0.000001868 0.000001849 -0.000005737 0.000002598 0.000001011 0.000006519 -0.000000327 0.000001705 0.000005202 0.000001840 0.000001845 -0.000003721 0.000000682 -0.000001953 -0.000000192 -0.000001192 -0.000003863 -0.000002597 -0.000005445 -0.000004726 -0.000003008 -0.000002455 0.000002683 -0.000000076 -0.000000312 0.000011058 0.000003875 -0.000003810 0.000004208 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,12,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:1.3,2.3,9.3,10.3,11.3,14.1/rA:30O1CCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s3;s4s7;s5s8;s6s9;s7;s8;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000143548 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,11,12,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:1.3,2.3,9.3,10.3,11.3,14.1/rA:30O1CCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s3;s4s7;s5s8;s6s9;s7;s8;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26547.inp" -scrdir="/scratch/" chk=000143548-Freq.chk nprocshared=8 mem=21GB #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 000143548 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000233 0.000063 0.015864 0.004943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.651863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.3635444007 172 400 172 51 51 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 30 30 30 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,12,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:1.3,2.3,9.3,10.3,11.3,14.1/rA:30O1CCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s3;s4s7;s5s8;s6s9;s7;s8;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.707873 0.000000 2.497809 1.577282 0.000000 4.733211 1.556186 2.487884 0.000000 4.561482 1.557301 2.489852 2.602474 0.000000 3.628867 1.563510 2.503755 2.597512 2.612207 0.000000 3.133608 2.489227 1.542036 2.427845 3.644219 3.408063 0.000000 3.182767 2.490741 1.542133 3.437833 2.421519 3.634210 2.611711 0.000000 1.250853 2.496228 1.555645 3.647357 3.413841 2.443611 2.575410 2.542414 0.000000 4.269339 2.458818 2.483632 1.551354 3.789454 3.233642 1.527450 3.692943 3.479308 0.000000 4.532155 2.459414 2.473289 3.251987 1.552818 3.794504 3.479572 1.525832 3.644530 4.067448 0.000000 2.484477 2.479163 2.511328 3.781163 3.297801 1.546680 3.640696 3.487504 1.534954 4.027306 4.106789 0.000000 3.390574 3.797161 2.574332 3.697741 4.800576 4.673803 1.353097 3.206318 3.315633 2.574108 4.301027 4.642943 0.000000 3.214865 3.788787 2.579249 4.729284 3.669211 4.750853 3.409000 1.354550 3.081461 4.743725 2.575917 4.241043 3.519198 0.000000 5.404319 2.197337 2.964088 1.107213 2.643864 3.519155 2.852197 3.460429 4.360342 2.186935 2.949184 4.635322 3.940161 4.726333 0.000000 5.491532 2.221215 3.437106 1.105789 3.155069 2.725130 3.401441 4.445254 4.363090 2.229593 4.113254 4.155963 4.664065 5.761422 1.785889 0.000000 4.534860 2.202727 2.984015 3.520588 1.107807 2.656561 4.367693 2.836715 3.436681 4.631966 2.187989 3.013913 5.491512 3.870165 3.718014 3.946188 0.000000 5.612486 2.221349 3.432193 2.728605 1.105337 3.169701 4.351012 3.398558 4.429381 4.167212 2.230213 4.158232 5.544738 4.648726 2.543847 2.993562 1.785007 0.000000 3.955993 2.204268 3.009908 2.622926 3.518994 1.106862 3.443851 4.376208 2.915210 2.930712 4.635332 2.181275 4.671038 5.479687 3.697576 2.511323 3.722381 3.938628 0.000000 4.569842 2.221254 3.436345 3.164501 2.724959 1.104643 4.422059 4.322656 3.397660 4.109289 4.159314 2.221041 5.718961 5.464500 3.958919 3.011645 2.530908 3.005456 1.781121 0.000000 5.180693 3.435187 3.419270 2.233330 4.602058 4.299182 2.199073 4.423771 4.500894 1.103907 4.708926 5.129429 2.802692 5.394623 2.464364 2.751211 5.542374 4.836774 3.931507 5.110425 0.000000 4.239236 2.884402 2.985267 2.193621 4.386616 3.099300 2.173390 4.411804 3.517729 1.110084 4.896350 3.851063 3.107375 5.416343 3.084392 2.464531 5.069822 4.782614 2.452097 3.991036 1.780193 0.000000 5.161058 3.440232 3.424512 4.314123 2.235859 4.615398 4.509264 2.200286 4.380540 5.170266 1.103756 4.770886 5.211783 2.790658 3.947531 5.106981 2.471702 2.745743 5.552412 4.831954 5.791831 5.988339 0.000000 5.216542 2.866668 2.937426 3.104540 2.192375 4.377782 3.479373 2.169665 4.350534 3.886043 1.109616 4.912127 4.208866 3.148897 2.457026 3.984234 3.086346 2.469775 5.052144 4.773822 4.285971 4.865593 1.783465 0.000000 2.724707 3.448531 3.421678 4.571252 4.371308 2.248680 4.312481 4.490921 2.187935 4.619192 5.202889 1.102921 5.200971 5.117352 5.523543 4.812610 4.045775 5.171815 2.460623 2.793760 5.697559 4.194792 5.859776 5.987282 0.000000 2.946013 2.945132 3.026900 4.428635 3.231206 2.206158 4.396244 3.545590 2.144146 4.896193 4.009998 1.109595 5.360150 4.170939 5.134060 4.818360 2.601355 4.109423 3.084287 2.465288 5.989728 4.858751 4.435495 4.973271 1.779386 0.000000 3.108330 4.300849 2.838937 4.508023 5.103507 5.150407 2.140321 3.077726 3.339189 3.564720 4.385738 4.825029 1.094507 2.953446 4.700544 5.528035 5.662143 5.964111 5.304209 6.187129 3.875362 4.070699 5.134688 4.428018 5.379754 5.392531 0.000000 4.325023 4.609034 3.569948 4.188349 5.680428 5.454907 2.138995 4.241000 4.298787 2.847591 5.209833 5.550186 1.096473 4.546901 4.375990 5.048874 6.449204 6.314155 5.277850 6.496019 2.678426 3.291922 6.141762 4.953395 6.020859 6.347953 1.868941 0.000000 2.628694 4.285127 2.845673 5.210855 4.470317 5.028256 3.466244 2.141609 2.924438 4.937074 3.565160 4.272313 3.300584 1.095430 5.364586 6.237229 4.611939 5.505808 5.637318 5.855064 5.593368 5.461995 3.862767 4.113473 4.968730 4.309048 2.506026 4.305690 0.000000 4.227442 4.598684 3.572459 5.517089 4.153439 5.625871 4.390318 2.138724 4.113525 5.666497 2.849462 5.149473 4.436554 1.096392 5.349131 6.539648 4.289292 5.028639 6.431265 6.223401 6.244337 6.415745 2.654556 3.355247 6.053143 4.914440 3.815897 5.398439 1.871819 0.000000 C13H16O 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,12,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:1.3,2.3,9.3,10.3,11.3,14.1/rA:30O1CCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s1s3;s4s7;s5s8;s6s9;s7;s8;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8253800 0.7620036 0.7498150 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= 34272 LenC2= 6579 LenP2D= 23164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.21D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 172 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -579.086073376255 -579.189878806598 -0.103805430343 -579.267513447877 -0.077634641279 -578.631310276247 0.636203171630 -579.327043596844 -0.695733320597 -579.382035090299 -0.054991493454 -579.384368425713 -0.002333335415 -579.384598087850 -0.000229662136 -579.384623965219 -0.000025877369 -579.384627237162 -0.000003271943 -579.384528464525 0.000098772636 -579.384528469837 -0.000000005312 -579.384528758828 -0.000000288990 -579.384528881299 -0.000000122472 -579.384528912147 -0.000000030847 -579.384528913781 -0.000000001635 -579.384528913903 -0.000000000122 -579.384528913956 -0.000000000053 -579.384528913952 0.000000000005 -579.384528914 19 5.763576166432e+02 -3.213667014200e+03 1.124561324242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 2818572288 MDV= 2707777350 LenX= 2707777350 LenY= 2707747325 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 2.25D+02 6.79D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 8.12D+01 1.69D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 2.43D-01 4.22D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 6.29D-05 6.39D-04. 48 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 8.06D-09 7.73D-06. 4 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 8.03D-13 7.04D-08. 1 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 5.92D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.391 -2.051 126.264 4.114 -0.720 118.592 282.743 -7.211 204.425 -0.717 -1.989 197.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1352.900S 2017-07-19T09:48:32.000+02:00 -18.75817 -9.98814 -9.91646 -9.91562 -9.91437 -9.91085 -9.90754 -9.90393 -9.90120 -9.90040 -9.89948 -9.89813 -9.88285 -9.88054 -0.95465 -0.80666 -0.72869 -0.72455 -0.69410 -0.65030 -0.63452 -0.61116 -0.56788 -0.55675 -0.50747 -0.50250 -0.49103 -0.43460 -0.42738 -0.42112 -0.41203 -0.39822 -0.39209 -0.38546 -0.37977 -0.36943 -0.35293 -0.34893 -0.33922 -0.32237 -0.31862 -0.31496 -0.31148 -0.30451 -0.28301 -0.27974 -0.27583 -0.27505 -0.22660 -0.20924 -0.19356 -0.06781 -0.02954 -0.00627 0.07534 0.08447 0.08790 0.09075 0.10017 0.10248 0.10544 0.12351 0.12846 0.13986 0.14785 0.15695 0.15828 0.16043 0.16422 0.16602 0.16944 0.17754 0.17967 0.19627 0.19968 0.20223 0.20438 0.21324 0.22456 0.22961 0.23633 0.24418 0.25672 0.25997 0.26531 0.27388 0.28604 0.30923 0.31565 0.31806 0.32833 0.33552 0.35070 0.35448 0.37607 0.37982 0.39412 0.40883 0.40994 0.42224 0.42972 0.43672 0.44054 0.44115 0.44631 0.45691 0.47202 0.48325 0.50986 0.51647 0.54272 0.55041 0.55286 0.56338 0.58776 0.59833 0.62428 0.62925 0.64456 0.65287 0.68310 0.68741 0.69603 0.72644 0.77015 0.77728 0.81408 0.83900 0.86810 0.87644 0.91909 0.93014 0.93584 0.96969 0.97221 1.00665 1.01378 1.02473 1.07859 1.08401 1.10807 1.11436 1.13066 1.16059 1.18324 1.19049 1.19617 1.23439 1.24235 1.26079 1.27127 1.28800 1.30410 1.35856 1.43247 1.45022 1.49130 1.71140 22.36214 22.52009 22.53290 22.53493 22.60871 22.61623 22.65526 22.68054 22.68813 22.69214 22.71540 22.73545 22.78401 41.55592 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.176942 0.354991 -0.219207 -0.542208 -0.546684 -0.534479 0.577640 0.576238 0.112330 -0.609009 -0.610931 -0.530252 -0.768999 -0.788015 0.221827 0.226665 0.218023 0.230463 0.222645 0.231950 0.239998 0.217960 0.239742 0.220476 0.258588 0.241658 0.237132 0.224742 0.245607 0.228052 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 O C C C C C C C C C C C C C -0.176942 0.354991 -0.219207 -0.093717 -0.098199 -0.079884 0.577640 0.576238 0.112330 -0.151051 -0.150713 -0.030006 -0.307125 -0.314356 0.00000 1.38277422e+00 -2.28606347e-01 -5.02230313e-01 1.47390555e+02 -2.05051415e+00 1.26263971e+02 4.11379760e+00 -7.20206652e-01 1.18591848e+02 -5.6464 -0.0005 -0.0004 0.0003 12.7902 17.7487 42.8110 113.8584 129.9575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4896 113.8454 129.9529 151.2498 167.9366 203.8518 261.8655 302.3539 309.4573 355.8793 386.5210 420.2862 480.8310 491.2661 518.6969 536.4535 543.7753 580.4488 614.9205 635.4293 653.1917 677.0830 703.4673 760.1383 812.0818 826.3764 892.9005 894.0990 914.9818 921.4526 935.4476 937.9578 948.4845 962.9998 969.3707 999.2703 1006.5892 1010.5487 1021.7051 1081.5303 1089.6101 1093.0188 1111.1739 1132.5400 1169.6178 1183.8792 1205.8940 1210.4219 1233.2559 1248.1998 1254.2266 1271.0448 1282.8092 1286.0013 1309.0469 1312.1568 1312.8960 1415.6105 1427.8984 1432.1802 1455.2278 1458.6778 1474.1113 1475.3026 1476.2411 1648.1735 1666.0067 1682.9049 2965.2157 2970.6832 2985.0460 2987.2457 2989.5325 2994.0110 3048.6908 3050.9769 3056.1601 3060.6022 3062.6019 3078.9243 3092.0898 3095.6882 3197.0416 3200.9212 3.5532 3.7432 2.9278 3.4189 2.7633 2.5400 2.6881 2.2507 2.2802 2.4622 3.9103 2.7167 3.0610 2.9396 2.9569 2.6486 2.7532 3.7188 3.8792 3.4704 3.8077 1.1231 1.1421 1.5772 1.8689 1.7879 2.1965 2.3101 1.6264 1.9904 1.7165 1.6580 1.8043 2.4810 2.5175 2.3475 1.9000 1.9119 1.8503 1.8049 1.7636 2.3344 2.0693 1.8796 1.6530 1.6417 1.8800 2.2195 2.1942 2.1707 1.7480 1.4676 1.3575 1.3418 1.4977 1.5674 1.5395 1.1695 1.1687 1.0815 1.0871 1.0887 1.0898 1.0908 1.0850 9.5507 6.0707 6.9873 1.0673 1.0664 1.0658 1.0615 1.0611 1.0627 1.0991 1.0989 1.1001 1.0989 1.0995 1.0967 1.0623 1.0629 1.1141 1.1133 0.0038 0.0286 0.0291 0.0461 0.0459 0.0622 0.1086 0.1212 0.1287 0.1837 0.3442 0.2827 0.4170 0.4180 0.4687 0.4491 0.4797 0.7382 0.8642 0.8256 0.9572 0.3034 0.3330 0.5369 0.7262 0.7194 1.0318 1.0881 0.8022 0.9957 0.8850 0.8594 0.9563 1.3556 1.3938 1.3811 1.1343 1.1504 1.1380 1.2439 1.2336 1.6432 1.5054 1.4204 1.3323 1.3557 1.6107 1.9160 1.9662 1.9926 1.6201 1.3970 1.3162 1.3074 1.5121 1.5900 1.5635 1.3808 1.4039 1.3070 1.3564 1.3648 1.3952 1.3988 1.3931 15.2858 9.9276 11.6595 5.5288 5.5449 5.5953 5.5809 5.5874 5.6128 6.0189 6.0268 6.0539 6.0648 6.0762 6.1254 5.9839 6.0015 6.7093 6.7208 1.3145 2.4312 1.8009 0.3461 0.8749 0.7112 0.6058 0.4532 0.4195 0.1738 0.6754 1.9792 3.1666 1.1325 2.4761 2.6617 8.9867 3.4825 4.3626 6.0012 5.8519 1.9910 5.6337 1.1031 3.4075 1.3415 0.6448 1.3461 24.9533 33.3190 35.5467 28.8199 3.4869 7.6763 7.4900 2.4803 11.9388 1.4961 1.4098 3.2001 3.8259 1.1824 65.0894 48.1828 13.4195 1.1141 3.1301 0.5408 18.3895 16.9717 5.7543 5.6397 0.4009 0.2385 2.0889 2.7585 3.1090 1.7218 21.4731 18.2618 7.2496 10.1006 11.6258 12.7733 15.1020 87.3320 19.3779 77.4415 22.6733 20.8928 8.3185 30.5807 36.1361 42.3356 47.1105 33.1779 32.7991 17.7649 40.6515 18.0434 5.9975 7.2338 14.5212 6.9724 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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