Gaussian 09 GINC-KIMIK2027 CBGUSER 000218446 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,15,17,11,14,9,10,12,13,5,7,16,6,4,3,8,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3/rA:34OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s6;s7;s7;s6;s9;s10;s8;s11;s2s12s13;s14s15;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9683.inp" -scrdir="/scratch/" chk=000218446.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 000218446 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 12 12 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 18 8 31 16 18 4 5 6 19 5 7 20 21 22 8 11 9 10 14 12 23 13 24 15 25 16 26 16 27 17 28 17 29 30 32 33 34 1.3785 0.9885 1.3803 1.4468 1.5334 1.52 1.4819 1.1031 1.5199 1.4857 1.1006 1.0867 1.0882 1.416 1.3967 1.41 1.3979 1.3993 1.3879 1.0947 1.4005 1.0897 1.402 1.0906 1.4118 1.0868 1.3982 1.0836 1.3991 1.0847 1.3955 1.0875 1.0895 1.0937 1.0936 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 21 3 3 8 4 4 9 1 1 6 7 7 12 7 7 13 6 6 15 9 9 16 10 10 16 8 8 17 11 11 17 2 2 12 14 14 15 2 2 2 32 32 33 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 31 18 6 19 6 19 19 7 20 7 20 20 21 22 21 22 22 8 11 11 9 10 10 6 14 14 12 23 23 13 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 12 13 13 15 30 30 32 33 34 33 34 34 111.6727 117.7977 119.5725 117.0923 122.4949 117.3179 111.6602 119.4409 117.5311 121.4696 117.5191 112.0144 120.3858 118.6479 119.0826 119.6805 110.587 119.4855 123.0492 117.4547 119.1479 120.9512 119.8826 115.8771 121.734 122.3884 120.4996 119.0826 120.4177 120.7088 119.8564 119.4348 120.9896 119.4401 119.5697 118.5919 121.9122 119.4959 118.3884 119.86 121.7515 118.4986 120.9943 120.5071 120.3171 119.604 120.0789 112.463 125.6084 121.9286 120.3488 119.5163 120.1348 110.3544 110.3524 101.8274 111.9072 110.9851 110.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 18 18 16 16 16 6 6 19 19 6 6 19 19 4 4 5 5 19 19 7 7 20 20 3 3 5 5 20 20 3 3 11 11 3 3 8 8 4 4 10 10 4 4 9 9 1 1 6 6 7 7 23 23 7 7 24 24 6 6 25 25 9 9 26 26 10 10 27 27 8 8 28 28 11 11 29 29 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 16 16 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 14 12 13 32 33 34 7 20 7 20 21 22 21 22 8 11 8 11 8 11 21 22 21 22 9 10 9 10 9 10 1 14 1 14 15 25 15 25 12 23 12 23 13 24 13 24 17 28 17 28 16 26 16 26 16 27 16 27 17 29 17 29 2 13 2 13 2 12 2 12 15 30 15 30 14 30 14 30 -179.4127 0.3447 179.9977 0.0021 62.0864 -62.1127 179.9878 136.0468 -5.1763 -4.0356 -145.2588 -0.6466 -142.3501 144.5937 2.8902 -83.5068 97.7083 -154.4625 26.7526 58.5647 -120.2203 -141.4069 -0.1355 3.1242 144.3956 -55.4507 126.1082 -125.9683 55.5906 87.7479 -90.6933 0.2917 -179.464 179.1439 -0.6117 179.2956 -0.4312 0.4875 -179.2392 -178.4871 1.6508 -0.0289 -179.8911 178.4632 -1.5217 0.0334 -179.9515 -179.4292 0.5319 0.3124 -179.7265 0.0213 -179.9301 179.8816 -0.0698 -0.03 -179.9999 179.9549 -0.015 -0.0799 179.9807 179.6465 -0.2928 179.9856 -0.0186 -0.0618 179.934 -179.982 0.0228 -0.0127 179.9921 0.1212 -179.9869 -179.8401 0.0518 -0.2368 179.8719 179.7023 -0.189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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= 9870 NPrTT= 50512 LenC2= 8576 LenP2D= 28038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.00D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00196 0.01066 0.01588 0.01610 0.01846 0.01910 0.01976 0.01983 0.02000 0.02038 0.02060 0.02080 0.02082 0.02090 0.02097 0.02098 0.02102 0.02104 0.02112 0.02120 0.02127 0.02150 0.02156 0.02261 0.02348 0.03001 0.03715 0.04061 0.09552 0.09967 0.10061 0.10590 0.10641 0.14666 0.15521 0.15798 0.15976 0.15999 0.16000 0.16000 0.16001 0.16004 0.16017 0.16037 0.16072 0.16116 0.16836 0.17894 0.21989 0.22149 0.22628 0.23073 0.24087 0.24330 0.24657 0.24908 0.24977 0.25688 0.25926 0.27224 0.29195 0.30478 0.33275 0.33571 0.33946 0.34136 0.34301 0.34394 0.34425 0.34667 0.34823 0.34876 0.34916 0.35075 0.35136 0.35222 0.35342 0.35550 0.36208 0.39409 0.40781 0.41248 0.41551 0.41739 0.44173 0.44619 0.45252 0.45434 0.45889 0.45969 0.46866 0.48639 0.49621 0.50261 0.51336 RFO step: Lambda=-1.96898823D-08. 1 2 0.00035609 0.00000009 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.67120 1.86965 2.65898 2.76487 2.92750 2.89782 2.82808 2.07168 2.90576 2.84405 2.07624 2.06766 2.06837 2.69145 2.67492 2.68685 2.67374 2.66851 2.65829 2.07147 2.67291 2.07280 2.67354 2.07002 2.67860 2.06847 2.67739 2.06817 2.67069 2.07565 2.66813 2.06931 2.06992 2.09361 2.09363 2.07892 1.92697 2.04880 2.11157 1.97500 2.15352 2.01202 1.98430 2.10468 1.99100 2.12938 1.99804 2.00598 2.08312 2.04114 2.05504 2.05441 1.99441 2.07649 2.16178 2.04491 2.10437 2.11391 2.06424 2.03362 2.12394 2.12562 2.11215 2.07282 2.09821 2.12102 2.07957 2.08259 2.12683 2.07236 2.08387 2.09287 2.12169 2.06863 2.08093 2.08756 2.11470 2.08908 2.09780 2.09630 2.08999 2.09516 2.09800 2.01278 2.17524 2.09516 2.08990 2.08957 2.10371 1.94469 1.94503 1.83592 1.90995 1.91358 1.91333 -3.11558 0.02824 -3.13782 0.00626 1.06576 -1.07315 3.13796 2.36163 -0.13733 -0.08276 -2.58172 0.03585 -2.48767 2.61036 0.08684 -1.70028 1.43829 -2.95998 0.17858 0.74073 -2.40389 -2.46032 0.03926 0.09098 2.59057 -0.84892 2.33282 -2.08944 1.09231 1.64490 -1.45654 -0.00216 3.13720 -3.14093 -0.00157 -3.13173 0.02656 0.00689 -3.11800 -3.10004 0.04614 0.00253 -3.13448 3.09871 -0.04631 -0.00363 3.13453 3.13539 -0.00297 -0.00386 3.14097 0.00181 -3.13974 3.13875 -0.00279 0.00037 3.14066 -3.13778 0.00251 -0.00674 -3.13937 3.11805 -0.01458 3.13881 -0.00514 -0.00282 3.13640 -3.14013 0.00406 0.00278 -3.13621 0.00411 -3.14051 -3.14072 -0.00216 0.00105 -3.13749 3.13366 -0.00488 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00005 0.00014 -0.00016 0.00012 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0.00012 -0.00003 0.00018 -0.00017 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00003 0.00022 0.00018 -0.00015 -0.00016 -0.00015 -0.00043 -0.00048 -0.00055 -0.00060 0.00025 0.00040 -0.00001 0.00014 0.00001 0.00010 -0.00019 -0.00010 0.00012 0.00021 0.00008 -0.00001 -0.00005 -0.00014 0.00049 0.00052 0.00034 0.00037 0.00054 0.00057 -0.00002 0.00013 -0.00010 0.00005 -0.00009 -0.00012 -0.00001 -0.00004 0.00002 -0.00011 -0.00001 -0.00014 0.00000 -0.00003 0.00003 0.00001 0.00011 0.00008 -0.00005 -0.00008 -0.00002 -0.00006 0.00010 0.00007 -0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00004 0.00007 0.00002 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 0.00004 0.00002 0.00004 0.00006 0.00002 0.00004 2.67110 1.86964 2.65891 2.76487 2.92750 2.89774 2.82806 2.07171 2.90572 2.84403 2.07627 2.06768 2.06838 2.69149 2.67491 2.68689 2.67372 2.66851 2.65826 2.07147 2.67293 2.07281 2.67356 2.07002 2.67864 2.06848 2.67738 2.06819 2.67070 2.07566 2.66812 2.06931 2.06992 2.09362 2.09364 2.07892 1.92706 2.04877 2.11181 1.97492 2.15371 2.01176 1.98425 2.10484 1.99094 2.12967 1.99775 2.00593 2.08312 2.04127 2.05501 2.05459 1.99424 2.07651 2.16173 2.04494 2.10436 2.11391 2.06424 2.03362 2.12399 2.12557 2.11215 2.07277 2.09826 2.12100 2.07960 2.08258 2.12683 2.07236 2.08387 2.09287 2.12174 2.06858 2.08095 2.08756 2.11467 2.08911 2.09778 2.09629 2.08997 2.09517 2.09801 2.01281 2.17523 2.09515 2.08991 2.08955 2.10372 1.94469 1.94503 1.83591 1.90995 1.91358 1.91332 -3.11546 0.02821 -3.13761 0.00644 1.06561 -1.07331 3.13781 2.36120 -0.13781 -0.08331 -2.58232 0.03610 -2.48727 2.61035 0.08698 -1.70027 1.43839 -2.96017 0.17848 0.74085 -2.40368 -2.46024 0.03925 0.09094 2.59043 -0.84843 2.33334 -2.08910 1.09268 1.64544 -1.45597 -0.00218 3.13733 -3.14103 -0.00152 -3.13182 0.02644 0.00688 -3.11804 -3.10002 0.04603 0.00252 -3.13462 3.09871 -0.04634 -0.00360 3.13454 3.13549 -0.00289 -0.00391 3.14089 0.00179 -3.13980 3.13886 -0.00272 0.00035 3.14068 -3.13777 0.00255 -0.00678 -3.13938 3.11804 -0.01456 3.13882 -0.00510 -0.00279 3.13648 -3.14012 0.00404 0.00277 -3.13627 0.00411 -3.14053 -3.14069 -0.00214 0.00109 -3.13743 3.13368 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001607 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.751969e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 18 8 31 16 18 4 5 6 19 5 7 20 21 22 8 11 9 10 14 12 23 13 24 15 25 16 26 16 27 17 28 17 29 30 32 33 34 1.4135 0.9894 1.4071 1.4631 1.5492 1.5335 1.4966 1.0963 1.5377 1.505 1.0987 1.0942 1.0945 1.4243 1.4155 1.4218 1.4149 1.4121 1.4067 1.0962 1.4144 1.0969 1.4148 1.0954 1.4175 1.0946 1.4168 1.0944 1.4133 1.0984 1.4119 1.095 1.0954 1.1079 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 21 3 3 8 4 4 9 1 1 6 7 7 12 7 7 13 6 6 15 9 9 16 10 10 16 8 8 17 11 11 17 2 2 12 14 14 15 2 2 2 32 32 33 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 31 18 6 19 6 19 19 7 20 7 20 20 21 22 21 22 22 8 11 11 9 10 10 6 14 14 12 23 23 13 24 24 15 25 25 16 26 26 16 27 27 17 28 28 17 29 29 12 13 13 15 30 30 32 33 34 33 34 34 110.4073 117.3875 120.9843 113.1591 123.3875 115.2802 113.692 120.5894 114.0758 122.0047 114.479 114.934 119.3542 116.9488 117.7453 117.7088 114.2714 118.9742 123.8607 117.1649 120.5713 121.118 118.272 116.5179 121.6928 121.7891 121.0171 118.7636 120.2188 121.5254 119.1508 119.3235 121.8586 118.7377 119.3969 119.9124 121.5639 118.5237 119.2284 119.6083 121.1633 119.6957 120.1949 120.1091 119.7475 120.0441 120.2064 115.324 124.632 120.0438 119.7427 119.7233 120.5338 111.4226 111.4419 105.1906 109.4322 109.6399 109.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 18 18 16 16 16 6 6 19 19 6 6 19 19 4 4 5 5 19 19 7 7 20 20 3 3 5 5 20 20 3 3 11 11 3 3 8 8 4 4 10 10 4 4 9 9 1 1 6 6 7 7 23 23 7 7 24 24 6 6 25 25 9 9 26 26 10 10 27 27 8 8 28 28 11 11 29 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 16 16 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 6 14 12 13 32 33 34 7 20 7 20 21 22 21 22 8 11 8 11 8 11 21 22 21 22 9 10 9 10 9 10 1 14 1 14 15 25 15 25 12 23 12 23 13 24 13 24 17 28 17 28 16 26 16 26 16 27 16 27 17 29 17 29 2 13 2 13 2 12 2 12 15 30 15 30 14 30 14 -178.5097 1.618 -179.784 0.3586 61.0638 -61.487 179.792 135.3112 -7.8686 -4.7419 -147.9218 2.0541 -142.5329 149.5624 4.9754 -97.4187 82.4081 -169.5946 10.2321 42.4404 -137.7328 -140.9661 2.2494 5.2129 148.4285 -48.6398 133.6607 -119.7159 62.5846 94.2456 -83.4539 -0.1239 179.7483 -179.9622 -0.09 -179.4348 1.5219 0.3948 -178.6485 -177.619 2.6435 0.1448 -179.5927 177.5432 -2.6536 -0.2078 179.5954 179.6444 -0.17 -0.2212 179.9644 0.1037 -179.8937 179.8374 -0.16 0.021 179.9465 -179.7818 0.1437 -0.3863 -179.8726 178.6509 -0.8354 179.8408 -0.2948 -0.1617 179.7027 -179.9164 0.2325 0.1593 -179.6918 0.2353 -179.9382 -179.9501 -0.1236 0.0603 -179.7648 179.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,15,17,11,14,9,10,12,13,5,7,16,6,4,3,8,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3/rA:34OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s6;s7;s7;s6;s9;s10;s8;s11;s2s12s13;s14s15;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.791751 0.000000 2.747552 6.518480 0.000000 3.358793 5.637274 1.533350 0.000000 4.196113 6.599941 1.520026 1.519852 0.000000 2.368424 7.722885 1.481933 2.605798 2.631898 0.000000 3.830993 4.153383 2.607306 1.485721 2.622014 3.834885 0.000000 1.378538 7.834999 2.503400 3.397668 3.871417 1.416032 4.340897 0.000000 3.324974 3.605403 3.161780 2.497217 3.724062 4.176306 1.409989 4.246605 0.000000 5.228182 3.710301 3.722801 2.509574 3.217140 5.043300 1.397935 5.693492 2.430301 0.000000 3.637730 8.972624 2.530731 3.545468 3.114294 1.396726 4.940500 2.404104 5.481405 5.998544 0.000000 4.471279 2.321107 4.487998 3.777675 4.921490 5.545093 2.429172 5.536064 1.387932 2.810942 6.859344 0.000000 6.045135 2.471306 4.914465 3.797297 4.557494 6.242031 2.432140 6.731692 2.815696 1.400519 7.295196 2.456874 0.000000 2.426439 9.122001 3.806530 4.678650 5.066466 2.466969 5.686195 1.399298 5.557535 7.031232 2.810156 6.808685 8.078828 0.000000 4.149477 10.121357 3.813022 4.779787 4.500424 2.435766 6.154189 2.772009 6.551791 7.278315 1.402001 7.926681 8.554780 2.424476 0.000000 5.712155 1.380252 5.200426 4.264678 5.240316 6.428465 2.779320 6.643853 2.407321 2.403841 7.642815 1.411841 1.398198 7.962101 8.816475 0.000000 3.683028 10.185904 4.306747 5.240189 5.308032 2.825595 6.464519 2.404973 6.582146 7.722171 2.426579 7.903516 8.895996 1.399135 1.395509 8.954151 0.000000 8.102913 1.446812 7.523320 6.539449 7.358337 8.812512 5.074878 9.063761 4.823272 4.270418 9.984674 3.662106 2.872630 10.378969 11.196967 2.420937 11.372018 0.000000 2.717010 6.193826 1.103058 2.260196 2.250814 2.149318 2.784633 2.817784 2.996171 3.886955 3.264427 4.178549 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13225 0.85948 0.94326 0.89772 1.15590 1.01033 1.30920 0.40094 0.21184 0.52315 1.13229 0.85939 0.94341 0.89156 0.96610 1.17925 1.30520 0.13456 0.37675 0.47366 1.17417 0.81416 0.72937 0.54919 0.88584 0.89046 0.90078 0.05707 0.06814 0.15735 1.17420 0.81413 0.73279 0.53986 0.88425 0.89305 0.88989 0.06442 0.13061 0.15315 1.17418 0.81433 0.72823 0.63415 0.93188 0.85592 0.91328 0.21953 0.10924 0.20845 1.17430 0.81387 0.75510 0.38205 0.92258 0.90253 0.79817 -0.11208 -0.18646 0.20782 1.17432 0.81395 0.75407 0.39515 0.90768 0.91398 0.79745 -0.15057 -0.25522 0.18162 1.17440 0.81383 0.77325 0.32023 0.83552 0.89582 0.82257 0.01778 -0.00435 0.19024 1.17436 0.81395 0.75248 0.55686 0.94963 0.92081 0.75782 0.11283 0.13268 0.22753 1.17436 0.81396 0.74861 0.56877 0.92150 0.93304 0.77359 0.06886 0.20879 0.24321 1.17437 0.81398 0.75216 0.54985 0.91654 0.94380 0.76618 0.03377 0.21288 0.24075 1.17432 0.81405 0.74822 0.54300 0.92144 0.92680 0.79468 0.02932 0.18216 0.24910 1.17427 0.81411 0.74459 0.51262 0.94000 0.90381 0.81833 0.10925 0.07868 0.27882 1.17428 0.81410 0.74398 0.52845 0.90767 0.93180 0.81877 0.06581 0.17713 0.27443 1.17435 0.81415 0.75124 0.50739 0.92657 0.92210 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AuxInfo=1/0/N:18,15,17,11,14,9,10,12,13,5,7,16,6,4,3,8,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3/rA:34OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s6;s7;s7;s6;s9;s10;s8;s11;s2s12s13;s14s15;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.128918 0.000000 2.780681 6.681214 0.000000 3.629927 5.753700 1.549165 0.000000 4.300659 6.735642 1.533461 1.537660 0.000000 2.413363 7.902135 1.496558 2.650783 2.667763 0.000000 4.105405 4.250007 2.652901 1.505008 2.661285 3.899771 0.000000 1.413538 8.090507 2.516592 3.556403 3.938675 1.424255 4.502268 0.000000 3.601828 3.688993 3.196687 2.542308 3.747254 4.255783 1.421822 4.419189 0.000000 5.517393 3.764780 3.824141 2.543207 3.320032 5.141038 1.414880 5.876134 2.434993 0.000000 3.697341 9.098457 2.569820 3.498060 3.138500 1.415507 4.934766 2.423431 5.516140 6.016931 0.000000 4.745764 2.386468 4.559249 3.838592 4.973216 5.650329 2.462043 5.723579 1.406704 2.817152 6.922012 0.000000 6.341871 2.500620 5.031891 3.849143 4.667041 6.357788 2.468878 6.927256 2.828303 1.414441 7.339287 2.455088 0.000000 2.467691 9.379418 3.829855 4.821004 5.138125 2.478217 5.837712 1.412115 5.734284 7.199629 2.815023 7.003754 8.263199 0.000000 4.226251 10.268738 3.866714 4.777573 4.550053 2.473724 6.180169 2.813282 6.623607 7.315997 1.414775 8.020953 8.614494 2.443498 0.000000 6.014633 1.407072 5.326297 4.350572 5.350964 6.566791 2.846229 6.857751 2.444718 2.442350 7.725584 1.417453 1.416813 8.173186 8.919906 0.000000 3.749273 10.394450 4.358210 5.323926 5.385354 2.862583 6.562827 2.443092 6.715633 7.833325 2.444863 8.056177 9.024166 1.413266 1.411913 9.117511 0.000000 8.441823 1.463109 7.681120 6.628183 7.484430 8.977215 5.151007 9.310128 4.895740 4.301714 10.082910 3.724917 2.888381 10.622245 11.311390 2.452462 11.556029 0.000000 2.564965 6.311449 1.096288 2.222075 2.233646 2.181750 2.762829 2.759572 2.933683 3.950361 3.400825 4.173735 4.955866 4.134824 4.593624 5.042727 4.885878 7.386312 0.000000 3.907661 6.273097 2.235116 1.098698 2.229707 2.786274 2.205986 3.627004 3.148832 3.077570 3.375659 4.403523 4.361662 4.692852 4.497993 4.894833 5.056023 7.113429 3.103769 0.000000 4.953065 7.657538 2.278963 2.264525 1.094158 2.908733 3.546646 4.305103 4.710453 4.061758 2.858172 5.951208 5.457571 5.304575 4.206587 6.265062 5.264101 8.326217 3.156537 2.504093 0.000000 4.921414 6.493870 2.251846 2.264405 1.094533 3.548047 2.861111 4.742520 3.926030 3.216795 4.068442 4.964732 4.430319 5.999332 5.479822 5.175470 6.306751 7.140245 2.499170 3.138343 1.838409 0.000000 2.587079 4.561177 2.934370 2.735821 3.907858 3.701952 2.173276 3.571769 1.096174 3.425270 5.055833 2.175453 3.924444 4.839078 6.027248 3.440628 5.937077 5.862599 2.583418 3.262901 4.843338 4.243192 0.000000 6.150222 4.665076 4.063920 2.747410 3.157852 5.346945 2.171861 6.286656 3.429722 1.096881 5.995589 3.914022 2.173345 7.565060 7.322954 3.434529 8.018619 4.959139 4.379604 3.149641 3.663824 3.009354 4.330766 0.000000 4.575796 9.234941 2.790487 3.513055 2.782802 2.166700 4.998876 3.417947 5.822025 5.880153 1.095405 7.206119 7.262586 3.910253 2.173226 7.836179 3.433832 10.093435 3.703345 3.416966 2.174634 3.647925 5.549164 5.667428 0.000000 4.896300 2.560848 5.258338 4.728661 5.872719 6.213463 3.461823 6.053653 2.188357 3.911510 7.553525 1.094587 3.436259 7.253848 8.555693 2.165425 8.424304 4.020561 4.751419 5.261307 6.871992 5.881686 2.531416 5.008351 7.952391 0.000000 7.416822 2.791586 5.945269 4.716558 5.378556 7.295009 3.452248 7.949526 3.922616 2.174410 8.188182 3.454276 1.094430 9.282125 9.489128 2.193159 9.981221 2.585556 5.911258 5.170749 6.069585 5.041393 5.018710 2.492356 8.007759 4.347113 0.000000 2.718997 9.704322 4.698287 5.638290 6.092278 3.469255 6.489003 2.181901 6.169569 7.883886 3.913389 7.328122 8.837850 1.098385 3.440369 8.589035 2.182017 11.016003 4.847862 5.516892 6.340507 6.915331 5.178048 8.352430 5.008607 7.421893 9.889857 0.000000 5.321103 11.190495 4.747577 5.569626 5.189774 3.459507 7.028446 3.908276 7.588729 8.070093 2.179901 8.992378 9.413830 3.438091 1.095032 9.820726 2.179064 12.173998 5.529651 5.218958 4.645476 6.095173 7.053937 7.956985 2.500754 9.574685 10.231481 4.348500 0.000000 4.638271 11.392522 5.453382 6.390570 6.459541 3.957924 7.619684 3.434688 7.728967 8.891632 3.442038 9.045456 10.072417 2.175357 2.182825 10.136289 1.095353 12.574018 5.958948 6.059485 6.279977 7.384241 6.913599 9.072439 4.343707 9.361574 11.032322 2.507359 2.519337 0.000000 0.989376 7.612510 3.766867 4.569542 5.287897 3.252680 4.949198 1.988029 4.268076 6.353692 4.408198 5.259502 7.076822 2.515573 4.683603 6.604965 3.919420 8.984405 3.507893 4.766261 5.914219 5.904106 3.187067 7.044190 5.370816 5.222947 8.165692 2.340583 5.764634 4.635569 0.000000 8.702916 2.133590 7.826664 6.611646 7.530558 9.078542 5.199414 9.468888 5.123520 4.224720 10.099010 4.092933 2.873631 10.745954 11.309275 2.775437 11.604248 1.107891 7.683613 6.947462 8.273257 7.277048 6.129487 4.750854 10.066616 4.518138 2.381413 11.176258 12.123815 12.607857 9.271217 0.000000 8.658614 2.133838 7.624500 6.634237 7.279066 9.008731 5.206324 9.464998 5.130009 4.228795 10.070141 4.097345 2.875085 10.825526 11.363466 2.778741 11.706297 1.107903 7.298564 7.226358 8.111776 6.788063 6.135248 4.752283 9.989650 4.520959 2.376450 11.292037 12.193960 12.756521 9.275095 1.808753 0.000000 9.174606 2.048040 8.624464 7.626404 8.512393 9.893649 6.132018 10.132145 5.720092 5.368838 11.046935 4.434303 3.961823 11.423317 12.248788 3.330816 12.420428 1.100116 8.264159 8.110439 9.381534 8.161743 6.609203 6.056042 11.105075 4.489256 3.679332 11.744829 13.140310 13.421383 9.640428 1.804711 1.804560 0.000000 1.2737964 0.1667662 0.1507814 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= 206 206 206 206 206 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 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= 9870 NPrTT= 50512 LenC2= 8524 LenP2D= 27754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.389803967138 -768.488475093786 -0.098671126648 -768.652711008692 -0.164235914906 -768.665516797127 -0.012805788435 -768.677733928026 -0.012217130899 -768.678564941577 -0.000831013552 -768.678584241743 -0.000019300165 -768.678597530421 -0.000013288678 -768.678690082799 -0.000092552378 -768.678690043023 0.000000039776 -768.678690375944 -0.000000332921 -768.678690436918 -0.000000060974 -768.678690448970 -0.000000012052 -768.678690449315 -0.000000000345 -768.678690449377 -0.000000000062 -768.678690449400 -0.000000000023 -768.678690449 16 7.656050438536e+02 -4.195365793686e+03 1.458900111074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30823779e-02 6.22962798e-02 1.93106905e-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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019154863 0.016426405 -0.003036102 -0.008388249 0.008375852 -0.002376569 0.002517337 0.005147292 -0.005387059 -0.003252231 0.002832261 0.004763269 0.002358044 -0.011731370 -0.001664913 0.000430047 -0.000107477 -0.000390909 0.005526641 -0.002567277 -0.001475569 0.004765071 -0.006762692 0.000210304 0.007811905 0.006688125 -0.000968880 0.000101308 -0.004655004 0.001556876 0.002921427 -0.006558195 0.000749327 0.000259054 -0.002607370 0.001005960 -0.003777961 -0.003264320 0.000953587 -0.000278297 -0.002012195 -0.000230371 0.007616847 -0.008822164 0.001174087 0.002502717 0.013088502 -0.003157914 0.011002437 0.005524913 0.002531914 -0.002346948 0.012902465 -0.003362035 -0.005253644 -0.002218650 0.005174633 0.006322930 -0.001681611 -0.003161292 0.006199045 -0.000373626 0.004926417 -0.005943739 0.001871072 -0.003917516 0.000992914 -0.001473975 -0.000117854 0.001809465 -0.004166947 0.000792414 -0.001261216 -0.002866959 -0.000783903 -0.002741711 0.003957342 -0.001148794 -0.006261715 -0.004012383 0.000845206 0.000599316 0.008829405 0.000680958 0.004524309 -0.002850084 0.000584313 0.003968653 0.001452568 0.000806962 0.000210392 0.000100702 -0.000029648 -0.003533541 -0.005605662 0.006955474 -0.003301558 -0.008283736 -0.003529972 -0.006944186 -0.004575208 0.001027600 0.019154863 0.005203189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.687660892754 -768.687681890782 -0.000020998027 -768.687681945165 -0.000000054383 -768.687681963854 -0.000000018689 -768.687681981957 -0.000000018103 -768.687681982981 -0.000000001024 -768.687681982986 -0.000000000005 -768.687681983021 -0.000000000035 -768.687681983 8 7.647863616163e+02 -4.157218189913e+03 1.440250850626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794948 -18.784824 -9.965111 -9.955048 -9.945953 -9.913253 -9.908688 -9.907136 -9.904990 -9.904843 -9.902786 -9.899895 -9.899468 -9.898794 -9.897446 -9.895753 -9.892717 -9.891547 -0.970520 -0.959733 -0.793485 -0.770714 -0.757324 -0.687053 -0.674687 -0.669781 -0.666428 -0.627488 -0.574720 -0.559310 -0.549560 -0.539105 -0.511277 -0.501606 -0.488893 -0.471878 -0.450191 -0.435298 -0.418268 -0.416114 -0.406667 -0.402943 -0.390017 -0.386697 -0.371489 -0.363988 -0.362347 -0.353791 -0.344077 -0.329018 -0.327445 -0.315468 -0.306952 -0.304559 -0.291160 -0.289050 -0.275216 -0.272150 -0.258825 -0.248775 -0.217715 -0.215081 -0.192102 -0.180903 -0.037101 -0.029690 -0.025446 -0.017544 0.029075 0.050177 0.083799 0.086847 0.093432 0.098049 0.100079 0.107908 0.109794 0.118805 0.129131 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1.464091 1.497234 1.749037 1.790270 22.277530 22.356785 22.516893 22.527633 22.550476 22.578719 22.580955 22.590579 22.634131 22.647199 22.672340 22.692636 22.713902 22.734355 22.783411 22.799421 41.525517 41.565244 29.116908 29.116580 15.955860 15.957240 15.958385 15.954328 15.954587 15.956281 15.956736 15.956150 15.954745 15.955907 15.955085 15.954732 15.954599 15.956788 15.954376 15.954433 2.576445 2.538375 1.467682 1.534398 1.535961 1.632054 1.637050 1.729173 1.634422 1.640642 1.453590 1.680951 1.520127 1.531415 1.431213 1.372953 1.448247 1.325137 1.268705 1.376842 1.345705 1.372982 1.154091 1.290585 1.248472 1.291923 1.248325 1.247031 1.364466 1.354049 1.472709 1.254151 1.512919 1.344391 1.498448 1.433175 1.588079 1.607416 1.477144 1.941646 1.342369 1.478903 1.132237 1.282039 1.590678 1.660148 1.416549 1.376494 1.584332 1.601295 1.481584 1.878696 1.523791 1.484159 1.238718 1.436725 1.224826 1.432270 1.263260 1.388824 1.261129 1.194353 1.208248 1.406806 1.310817 1.627818 1.308373 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57.391250 57.415034 57.407901 57.411345 57.405145 57.408647 57.394971 57.399424 57.396630 57.385176 57.386458 57.397900 57.381513 57.382343 105.845122 105.841632 7.647863616163D+02 PT3070.400S 2017-11-29T04:59:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.444074 -0.262167 -0.226548 -0.276347 -0.589187 0.342120 0.467579 0.160707 -0.398943 -0.454678 -0.404270 -0.383088 -0.374480 -0.436430 -0.260892 0.325923 -0.208940 -0.541479 0.257544 0.254686 0.226016 0.232630 0.298783 0.241811 0.241072 0.251203 0.242182 0.223959 0.227671 0.227671 0.356863 0.220684 0.220748 0.241671 0.00000 -9.91325 -9.90869 -9.90714 -9.90499 -9.90484 -9.90279 -9.89989 -9.89947 -9.89879 -9.89745 -9.89575 -9.89272 -9.89155 -0.97052 -0.95973 -0.79348 -0.77071 -0.75732 -0.68705 -0.67469 -0.66978 -0.66643 -0.62749 -0.57472 -0.55931 -0.54956 -0.53911 -0.51128 -0.50161 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79495 -18.78482 -9.96511 -9.95505 -9.94595 -9.91325 -9.90869 -9.90714 -9.90499 -9.90484 -9.90279 -9.89989 -9.89947 -9.89879 -9.89745 -9.89575 -9.89272 -9.89155 -0.97052 -0.95973 -0.79348 -0.77071 -0.75732 -0.68705 -0.67469 -0.66978 -0.66643 -0.62749 -0.57472 -0.55931 -0.54956 -0.53911 -0.51128 -0.50161 -0.48889 -0.47188 -0.45019 -0.43530 -0.41827 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13230 0.85944 0.94581 0.90617 1.15374 1.00083 1.29970 0.41732 0.21466 0.52097 1.13233 0.85936 0.94524 0.90156 0.95526 1.16782 1.30545 0.15105 0.37470 0.47580 1.17419 0.81416 0.72825 0.57200 0.87686 0.88508 0.90277 0.05589 0.06959 0.16417 1.17424 0.81413 0.73200 0.55477 0.87179 0.89034 0.88483 0.06905 0.14336 0.15523 1.17422 0.81433 0.72883 0.63140 0.92354 0.84984 0.90740 0.21586 0.10749 0.21480 1.17435 0.81390 0.75416 0.41277 0.90677 0.89645 0.79945 -0.10019 -0.20229 0.19483 1.17436 0.81399 0.75336 0.41413 0.89710 0.90753 0.79153 -0.15126 -0.26004 0.18768 1.17445 0.81386 0.77049 0.36084 0.83537 0.87839 0.81423 0.03413 -0.00874 0.19040 1.17440 0.81398 0.75178 0.57498 0.93741 0.91537 0.75732 0.12498 0.12655 0.23698 1.17439 0.81398 0.74845 0.58189 0.91281 0.92918 0.76727 0.06194 0.20283 0.24663 1.17439 0.81401 0.75108 0.55946 0.90003 0.93700 0.77427 0.04597 0.19561 0.23567 1.17434 0.81409 0.74814 0.54751 0.91037 0.92593 0.79150 0.02570 0.17183 0.25090 1.17431 0.81413 0.74511 0.52763 0.93191 0.89718 0.80847 0.10211 0.06993 0.28291 1.17432 0.81413 0.74411 0.53771 0.89388 0.92532 0.81642 0.06478 0.17014 0.26196 1.17438 0.81417 0.75125 0.52110 0.91083 0.91632 0.78683 0.10189 0.03811 0.24278 1.17448 0.81404 0.77616 0.32298 0.78595 0.92320 0.81598 -0.07184 -0.04873 0.18873 1.17442 0.81416 0.75527 0.52342 0.91565 0.91341 0.77362 0.12639 -0.01100 0.22916 1.17435 0.81432 0.74803 0.68517 0.78927 0.88893 0.95684 0.12583 0.16914 0.18661 0.51263 0.22597 0.51335 0.22992 0.51497 0.25849 0.51228 0.25191 0.51244 0.20364 0.51591 0.24895 0.51672 0.25515 0.51223 0.24289 0.51610 0.24783 0.51346 0.27179 0.51599 0.25937 0.51588 0.25780 0.48422 0.15992 0.51183 0.26902 0.51188 0.26933 0.51332 0.24388 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 C C C C C C H H H H H H H H H H H H H H H H -0.450947 -0.268571 -0.242963 -0.289738 -0.567722 0.349811 0.471617 0.136602 -0.413749 -0.439367 -0.387484 -0.360339 -0.353685 -0.402765 -0.257662 0.319042 -0.214512 -0.538495 0.261396 0.256736 0.226533 0.235807 0.283920 0.235139 0.228122 0.244888 0.236070 0.214755 0.224642 0.226315 0.355857 0.219149 0.218799 0.242799 0.00000 5.70847794e-02 -4.70070499e-02 1.99153434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1451 -0.1195 0.5062 0.5400 -84.4101 -91.9406 -110.9741 12.4530 0.3409 -2.7052 11.3649 3.8344 -15.1992 12.4530 0.3409 -2.7052 -85.2986 40.3311 -5.1077 40.0137 -18.7279 31.3199 -4.6488 2.4519 -5.0890 -2.7813 -6560.5536 -902.9398 -240.7485 196.6079 90.6656 38.4672 6.2607 50.2439 39.3181 -1406.1680 -1453.3480 -224.0853 -11.6782 14.9808 -13.2098 0 -768.687682 5.762E-9 1.627E-5 8.4494893,2.8507454,-11.3002348,9.2585132,0.2534849,-2.0112431 C01 [X(C16H16O2)] 0.0570848 -0.047007 0.1991534 @ 0.000031149 -0.000019158 0.000013826 0.000018953 0.000001055 -0.000006848 0.000022581 -0.000026487 0.000049879 -0.000017584 -0.000008589 -0.000051481 -0.000016523 0.000079072 0.000010156 0.000016860 0.000002761 -0.000008482 -0.000003497 -0.000010403 0.000020160 -0.000040882 0.000043689 -0.000003395 -0.000016460 0.000019875 -0.000009423 0.000014848 0.000001448 0.000000859 -0.000014852 -0.000000520 -0.000006802 0.000032265 -0.000004184 0.000000997 0.000002154 0.000008747 -0.000007228 0.000001796 -0.000021670 0.000005646 0.000010436 -0.000003775 0.000008382 -0.000041409 0.000008534 -0.000003199 0.000004291 -0.000002364 0.000005055 0.000002176 0.000004854 -0.000002288 -0.000003314 -0.000006938 -0.000007306 0.000000809 -0.000011210 0.000004236 -0.000001027 -0.000018307 -0.000006197 0.000009212 -0.000029712 -0.000004139 0.000004433 -0.000000451 0.000002939 -0.000004822 -0.000003043 -0.000003047 -0.000002823 -0.000003963 0.000002716 -0.000005677 0.000006367 -0.000001030 -0.000006972 -0.000002918 -0.000002067 0.000002191 0.000006169 0.000004669 -0.000001344 -0.000005760 0.000004649 0.000001147 0.000000514 0.000004761 -0.000001529 -0.000005130 -0.000000943 0.000000135 -0.000001343 -0.000000034 -0.000000024 -0.000002204 -0.000009392 0.000003305 0.000005046 -0.000005629 224.1699999999999 AuxInfo=1/0/N:18,15,17,11,14,9,10,12,13,5,7,16,6,4,3,8,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3/rA:34OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s6;s7;s7;s6;s9;s10;s8;s11;s2s12s13;s14s15;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000218446 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,15,17,11,14,9,10,12,13,5,7,16,6,4,3,8,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3/rA:34OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s6;s7;s7;s6;s9;s10;s8;s11;s2s12s13;s14s15;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2611.inp" -scrdir="/scratch/" chk=000218446-Freq.chk nprocshared=4 mem=7GB #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 000218446 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 12 12 12 12 12 12 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 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 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 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| 0.000157 0.000037 0.091546 0.029712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.132904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.4933018003 212 496 212 64 64 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 0 224.1699999999999 AuxInfo=1/0/N:18,15,17,11,14,9,10,12,13,5,7,16,6,4,3,8,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3/rA:34OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s6;s7;s7;s6;s9;s10;s8;s11;s2s12s13;s14s15;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.128918 0.000000 2.780681 6.681214 0.000000 3.629926 5.753700 1.549165 0.000000 4.300658 6.735642 1.533461 1.537660 0.000000 2.413363 7.902135 1.496557 2.650783 2.667764 0.000000 4.105405 4.250007 2.652902 1.505009 2.661285 3.899771 0.000000 1.413538 8.090508 2.516592 3.556403 3.938676 1.424255 4.502269 0.000000 3.601827 3.688993 3.196688 2.542308 3.747254 4.255783 1.421822 4.419189 0.000000 5.517392 3.764780 3.824141 2.543208 3.320032 5.141038 1.414880 5.876134 2.434992 0.000000 3.697341 9.098457 2.569820 3.498060 3.138501 1.415507 4.934766 2.423432 5.516140 6.016932 0.000000 4.745764 2.386468 4.559249 3.838591 4.973215 5.650329 2.462043 5.723579 1.406704 2.817151 6.922012 0.000000 6.341871 2.500620 5.031891 3.849144 4.667041 6.357788 2.468878 6.927257 2.828303 1.414441 7.339287 2.455087 0.000000 2.467690 9.379417 3.829854 4.821003 5.138124 2.478217 5.837711 1.412114 5.734284 7.199629 2.815023 7.003753 8.263198 0.000000 4.226251 10.268739 3.866714 4.777573 4.550054 2.473725 6.180170 2.813282 6.623608 7.315997 1.414775 8.020953 8.614495 2.443499 0.000000 6.014633 1.407072 5.326298 4.350573 5.350964 6.566791 2.846229 6.857752 2.444718 2.442350 7.725584 1.417453 1.416812 8.173186 8.919907 0.000000 3.749273 10.394450 4.358210 5.323925 5.385354 2.862583 6.562827 2.443092 6.715633 7.833324 2.444863 8.056176 9.024166 1.413266 1.411913 9.117511 0.000000 8.441822 1.463109 7.681120 6.628184 7.484430 8.977215 5.151007 9.310128 4.895740 4.301714 10.082910 3.724917 2.888381 10.622244 11.311390 2.452462 11.556029 0.000000 2.564965 6.311449 1.096289 2.222075 2.233646 2.181750 2.762830 2.759572 2.933684 3.950361 3.400826 4.173735 4.955866 4.134823 4.593624 5.042728 4.885878 7.386312 0.000000 3.907661 6.273097 2.235116 1.098698 2.229707 2.786274 2.205985 3.627005 3.148832 3.077570 3.375659 4.403523 4.361662 4.692852 4.497994 4.894833 5.056023 7.113429 3.103769 0.000000 4.953064 7.657538 2.278962 2.264526 1.094158 2.908733 3.546646 4.305103 4.710453 4.061759 2.858172 5.951207 5.457572 5.304574 4.206587 6.265062 5.264101 8.326217 3.156537 2.504093 0.000000 4.921413 6.493870 2.251846 2.264405 1.094532 3.548047 2.861110 4.742520 3.926029 3.216794 4.068442 4.964731 4.430319 5.999332 5.479822 5.175470 6.306751 7.140245 2.499170 3.138342 1.838409 0.000000 2.587079 4.561177 2.934370 2.735821 3.907858 3.701952 2.173276 3.571770 1.096175 3.425270 5.055834 2.175453 3.924444 4.839078 6.027249 3.440628 5.937077 5.862599 2.583419 3.262901 4.843339 4.243192 0.000000 6.150222 4.665076 4.063921 2.747410 3.157852 5.346945 2.171860 6.286657 3.429722 1.096881 5.995589 3.914021 2.173345 7.565059 7.322954 3.434529 8.018619 4.959139 4.379605 3.149641 3.663824 3.009354 4.330766 0.000000 4.575796 9.234942 2.790487 3.513055 2.782802 2.166700 4.998876 3.417948 5.822025 5.880153 1.095405 7.206119 7.262587 3.910253 2.173226 7.836179 3.433832 10.093435 3.703345 3.416966 2.174634 3.647926 5.549165 5.667428 0.000000 4.896300 2.560848 5.258339 4.728661 5.872719 6.213463 3.461823 6.053653 2.188358 3.911510 7.553526 1.094587 3.436259 7.253848 8.555694 2.165425 8.424303 4.020561 4.751420 5.261307 6.871992 5.881686 2.531416 5.008351 7.952391 0.000000 7.416821 2.791586 5.945270 4.716558 5.378556 7.295009 3.452248 7.949526 3.922616 2.174410 8.188182 3.454275 1.094430 9.282124 9.489128 2.193158 9.981221 2.585556 5.911258 5.170749 6.069585 5.041393 5.018710 2.492355 8.007759 4.347113 0.000000 2.718997 9.704322 4.698286 5.638289 6.092278 3.469255 6.489003 2.181900 6.169569 7.883886 3.913389 7.328122 8.837850 1.098385 3.440370 8.589035 2.182016 11.016003 4.847862 5.516891 6.340506 6.915331 5.178048 8.352430 5.008607 7.421893 9.889856 0.000000 5.321103 11.190494 4.747577 5.569625 5.189774 3.459506 7.028446 3.908275 7.588729 8.070093 2.179901 8.992378 9.413829 3.438091 1.095031 9.820726 2.179064 12.173997 5.529651 5.218958 4.645475 6.095172 7.053937 7.956985 2.500753 9.574685 10.231480 4.348499 0.000000 4.638271 11.392522 5.453382 6.390570 6.459541 3.957924 7.619685 3.434688 7.728967 8.891632 3.442038 9.045456 10.072417 2.175357 2.182825 10.136290 1.095353 12.574018 5.958948 6.059485 6.279976 7.384241 6.913599 9.072439 4.343706 9.361574 11.032321 2.507359 2.519337 0.000000 0.989377 7.612510 3.766867 4.569542 5.287898 3.252680 4.949198 1.988029 4.268076 6.353692 4.408198 5.259502 7.076823 2.515573 4.683604 6.604966 3.919420 8.984405 3.507894 4.766261 5.914219 5.904106 3.187067 7.044190 5.370816 5.222947 8.165692 2.340582 5.764633 4.635569 0.000000 8.702916 2.133590 7.826665 6.611646 7.530558 9.078542 5.199414 9.468888 5.123520 4.224719 10.099010 4.092932 2.873631 10.745953 11.309276 2.775436 11.604248 1.107892 7.683613 6.947461 8.273258 7.277048 6.129487 4.750853 10.066616 4.518138 2.381413 11.176257 12.123815 12.607857 9.271217 0.000000 8.658614 2.133838 7.624501 6.634238 7.279066 9.008732 5.206324 9.464999 5.130009 4.228795 10.070142 4.097345 2.875084 10.825526 11.363467 2.778741 11.706297 1.107903 7.298565 7.226358 8.111777 6.788063 6.135249 4.752283 9.989650 4.520959 2.376450 11.292037 12.193959 12.756521 9.275095 1.808753 0.000000 9.174606 2.048040 8.624465 7.626405 8.512393 9.893649 6.132018 10.132146 5.720092 5.368838 11.046936 4.434303 3.961823 11.423317 12.248789 3.330816 12.420428 1.100116 8.264160 8.110439 9.381534 8.161743 6.609204 6.056042 11.105075 4.489256 3.679332 11.744829 13.140310 13.421383 9.640428 1.804712 1.804560 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,15,17,11,14,9,10,12,13,5,7,16,6,4,3,8,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3/rA:34OOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s6;s7;s7;s6;s9;s10;s8;s11;s2s12s13;s14s15;s2;s3;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2737965 0.1667662 0.1507814 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= 9870 NPrTT= 50512 LenC2= 8524 LenP2D= 27754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.419953528256 -768.508228525589 -0.088274997333 -768.660897928015 -0.152669402426 -768.673974398183 -0.013076470168 -768.686612138774 -0.012637740591 -768.687620647065 -0.001008508291 -768.687643127336 -0.000022480271 -768.687656993786 -0.000013866450 -768.687667050855 -0.000010057069 -768.687666929811 0.000000121044 -768.687667321203 -0.000000391392 -768.687667367152 -0.000000045948 -768.687667380024 -0.000000012872 -768.687667380302 -0.000000000278 -768.687667380375 -0.000000000072 -768.687667380345 0.000000000030 -768.687667380 16 7.647864231692e+02 -4.157218318154e+03 1.440250925804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736154. 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= 22578 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= 9.47D-15 1.00D-09 XBig12= 4.55D+02 1.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.11D+02 1.74D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 5.25D-01 7.29D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.42D-04 1.76D-03. 73 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 3.49D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.90D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.31D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.238 3.220 178.215 -12.728 -2.281 92.040 430.372 15.857 378.524 -33.686 -13.732 152.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2204.700S 2017-11-29T05:08:43.000+01:00 -18.79494 -18.78483 -9.96511 -9.95505 -9.94595 -9.91325 -9.90868 -9.90714 -9.90499 -9.90484 -9.90279 -9.89990 -9.89947 -9.89880 -9.89745 -9.89575 -9.89272 -9.89155 -0.97052 -0.95973 -0.79348 -0.77071 -0.75732 -0.68705 -0.67469 -0.66978 -0.66643 -0.62749 -0.57472 -0.55931 -0.54956 -0.53911 -0.51128 -0.50161 -0.48889 -0.47188 -0.45019 -0.43530 -0.41827 -0.41611 -0.40667 -0.40294 -0.39002 -0.38670 -0.37149 -0.36399 -0.36235 -0.35379 -0.34408 -0.32902 -0.32744 -0.31547 -0.30695 -0.30456 -0.29116 -0.28905 -0.27522 -0.27215 -0.25882 -0.24877 -0.21772 -0.21508 -0.19210 -0.18091 -0.03710 -0.02969 -0.02544 -0.01754 0.02908 0.05018 0.08380 0.08684 0.09343 0.09805 0.10008 0.10791 0.10979 0.11881 0.12913 0.13688 0.14381 0.15064 0.15302 0.16013 0.16630 0.17238 0.17639 0.18275 0.18970 0.19976 0.20372 0.21167 0.22147 0.22339 0.23133 0.23568 0.24547 0.25882 0.26296 0.26686 0.28065 0.28435 0.29130 0.29652 0.30344 0.30438 0.31137 0.32302 0.32844 0.33432 0.34062 0.35417 0.35645 0.35974 0.36351 0.37246 0.37562 0.38271 0.38604 0.39623 0.40175 0.40495 0.40770 0.41304 0.41832 0.42589 0.43313 0.43697 0.44060 0.44282 0.44477 0.45627 0.46147 0.47220 0.49045 0.49679 0.50612 0.51224 0.52146 0.53944 0.56778 0.57107 0.58420 0.60480 0.62156 0.62881 0.63392 0.64600 0.66891 0.69051 0.70624 0.72116 0.74292 0.74899 0.75520 0.78637 0.79352 0.79900 0.82320 0.83224 0.86934 0.87529 0.92150 0.92936 0.94193 0.95226 0.96531 0.98341 0.99067 1.01416 1.01865 1.03058 1.04847 1.06239 1.06456 1.07476 1.09073 1.10815 1.14879 1.15936 1.16524 1.17585 1.21680 1.23410 1.25280 1.31733 1.34053 1.39216 1.39452 1.44920 1.46409 1.49723 1.74906 1.79026 22.27753 22.35678 22.51689 22.52763 22.55048 22.57872 22.58096 22.59058 22.63413 22.64720 22.67234 22.69264 22.71390 22.73436 22.78341 22.79942 41.52552 41.56524 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 C C C C C C H H H H H H H H H H H H H H H H -0.450982 -0.268554 -0.242908 -0.289643 -0.567754 0.349726 0.471579 0.136942 -0.413646 -0.439466 -0.387592 -0.360321 -0.353580 -0.402917 -0.257653 0.318950 -0.214533 -0.538516 0.261394 0.256704 0.226519 0.235810 0.283878 0.235172 0.228144 0.244871 0.236047 0.214779 0.224621 0.226317 0.355846 0.219160 0.218809 0.242797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.095136 -0.268554 0.018486 -0.032939 -0.105424 0.349726 0.471579 0.136942 -0.129768 -0.204294 -0.159448 -0.115451 -0.117534 -0.188138 -0.033032 0.318950 0.011785 0.142250 0.00000 5.34677231e-02 6.65594306e-02 -1.94430820e-01 2.69238162e+02 3.21987623e+00 1.78214603e+02 -1.27277775e+01 -2.28099248e+00 9.20400725e+01 -9.3080 -3.5680 -0.0003 0.0004 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