Gaussian 09 GINC-KIMIK2078 CBGUSER 000258217 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:9,16,7,5,4,14,15,12,13,6,10,11,8,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:35O1ONCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s7;s3;s2s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14443.inp" -scrdir="/scratch/" chk=000258217.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 8 11 16 8 10 28 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 27 11 12 13 14 29 15 30 15 31 32 33 34 35 1.2157 1.3865 1.4467 1.4106 1.4281 1.0251 1.5323 1.5345 1.1095 1.1094 1.5355 1.107 1.107 1.518 1.1094 1.1094 1.5268 1.108 1.108 1.0959 1.096 1.0959 1.4314 1.397 1.3903 1.403 1.0975 1.4043 1.0852 1.3912 1.089 1.0885 1.0941 1.0941 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 10 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 3 7 7 7 25 25 26 3 3 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 33 33 34 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 28 28 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 3 6 6 25 26 27 26 27 27 11 12 12 10 13 13 14 29 29 15 30 30 15 31 31 14 32 32 33 34 35 34 35 35 117.5696 125.6098 119.6499 114.7402 111.4472 110.5488 110.5489 109.563 109.5627 104.9687 111.1686 110.1714 110.1713 109.6857 109.6864 105.818 110.5107 109.8391 109.8389 110.2215 110.2195 106.1192 111.7002 109.8688 109.868 109.7444 109.7441 105.7423 122.2532 124.6167 113.1301 111.6688 111.109 111.6692 107.3623 107.4369 107.3618 117.8222 123.902 118.2757 112.9412 125.6011 121.4577 120.1859 119.9461 119.868 118.9392 121.4201 119.6407 120.7521 119.0014 120.2465 120.3894 119.2858 120.3247 110.2664 110.2647 101.81 111.9289 111.0675 111.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 10 10 28 28 8 8 28 28 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 3 3 12 12 3 3 11 11 2 2 10 10 10 10 29 29 11 11 30 30 12 12 31 31 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 13 33 34 35 1 6 1 6 11 12 11 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 2 13 2 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 -179.9907 0.0106 62.0434 -62.0606 179.9923 0.0031 -179.9991 179.9935 -0.0087 179.967 -0.0349 -0.0238 179.9742 -179.9926 -58.183 58.197 57.9032 179.7128 -63.9072 -57.8887 63.9209 -179.6991 -179.982 -58.1586 58.1973 -57.3104 64.513 -179.1311 57.3465 179.1699 -64.4742 -179.9878 -57.9542 57.9795 57.9202 179.9538 -64.1125 -57.8956 64.1381 -179.9283 -0.0091 179.9932 -121.6068 58.3955 121.587 -58.4107 -60.1728 179.9869 60.147 177.7221 57.8818 -61.9581 61.9311 -57.9092 -177.7491 0.0008 179.9996 -179.9974 0.0014 -179.9965 0.0068 0.0016 -179.9952 179.9953 -0.0071 -0.0032 179.9944 -0.0027 179.9973 179.9941 -0.006 0.0022 -179.9978 -179.9955 0.0046 0.0007 -179.9993 -179.9992 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7647 LenP2D= 24526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.64D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00259 0.00304 0.00322 0.00412 0.01032 0.01077 0.01431 0.01667 0.01785 0.01851 0.01897 0.02048 0.02092 0.02113 0.02129 0.02140 0.02162 0.02714 0.03461 0.03470 0.03486 0.03652 0.04144 0.04715 0.04788 0.04825 0.05493 0.05523 0.05786 0.08096 0.08372 0.08399 0.08933 0.10189 0.10595 0.11764 0.12220 0.12279 0.12692 0.14737 0.15894 0.15990 0.15998 0.15999 0.16008 0.16013 0.16054 0.16087 0.16517 0.16914 0.21232 0.21593 0.21904 0.21930 0.22042 0.22316 0.23192 0.24168 0.24809 0.24950 0.26926 0.27779 0.28894 0.29404 0.29721 0.31003 0.31270 0.32604 0.32629 0.32737 0.32795 0.32836 0.32875 0.32935 0.32976 0.33650 0.34001 0.34139 0.34139 0.34149 0.34339 0.34363 0.34934 0.35092 0.35531 0.35989 0.39474 0.40332 0.41643 0.42641 0.43865 0.43899 0.45924 0.47355 0.48591 0.50131 0.51668 0.81192 RFO step: Lambda=-6.91937881D-09. 1 2 0.00030290 0.00000006 0.00000005 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.39801 2.67016 2.76451 2.63307 2.68039 1.93611 2.91792 2.92531 2.09036 2.09526 2.92168 2.09884 2.09849 2.89774 2.09571 2.09367 2.91781 2.09530 2.09596 2.09117 2.08916 2.09087 2.70327 2.67403 2.66018 2.67319 2.06239 2.67707 2.06752 2.66521 2.06928 2.06956 2.09176 2.09170 2.07866 2.05496 2.24215 2.05616 1.98487 1.96633 1.92347 1.91382 1.88708 1.90963 1.86032 1.97031 1.91690 1.90781 1.90467 1.90541 1.85514 1.95359 1.89527 1.92600 1.87342 1.94540 1.86660 1.97126 1.90366 1.90523 1.91323 1.91238 1.85439 2.15718 2.12652 1.99946 1.93744 1.94584 1.93711 1.88133 1.87830 1.88105 2.02522 2.17957 2.07839 1.98904 2.18232 2.11183 2.09034 2.06928 2.12356 2.08271 2.10831 2.09216 2.10757 2.08019 2.09542 2.09553 2.08562 2.10204 1.93845 1.93852 1.83954 1.91466 1.91574 1.91566 -3.14077 0.00112 1.06636 -1.06958 3.14001 0.01275 -3.12162 -3.13217 0.01665 3.13754 -0.00530 -0.00084 3.13951 -3.12730 -0.99743 1.03158 1.04659 -3.10672 -1.07771 -0.99601 1.13387 -3.12031 -3.00678 -0.94170 1.09900 -0.87681 1.18828 -3.05421 1.14275 -3.07535 -1.03466 -3.13415 -1.00220 1.01703 1.01230 -3.13894 -1.11970 -1.00850 1.12345 -3.14050 0.83994 -2.30873 -1.23809 1.89642 3.00653 -0.14214 -1.04153 -3.13934 1.04663 3.11508 1.01728 -1.07994 1.08645 -1.01135 -3.10857 -0.00080 3.14051 -3.14122 0.00009 -3.14110 0.00003 -0.00079 3.14033 -3.14147 0.00097 0.00044 -3.14031 0.00097 3.14158 -3.14014 0.00047 -0.00027 -3.14157 3.14048 -0.00082 -0.00043 3.14087 -3.14104 0.00027 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00010 0.00000 -0.00006 -0.00003 -0.00001 0.00006 0.00009 -0.00004 -0.00007 0.00001 -0.00002 0.00006 0.00009 0.00003 0.00006 2.39805 2.67014 2.76447 2.63303 2.68040 1.93610 2.91788 2.92539 2.09035 2.09529 2.92164 2.09884 2.09850 2.89769 2.09569 2.09368 2.91780 2.09530 2.09597 2.09117 2.08916 2.09088 2.70324 2.67404 2.66019 2.67317 2.06239 2.67704 2.06752 2.66523 2.06927 2.06956 2.09176 2.09170 2.07866 2.05494 2.24215 2.05615 1.98487 1.96636 1.92347 1.91387 1.88702 1.90954 1.86040 1.97033 1.91693 1.90776 1.90468 1.90543 1.85512 1.95356 1.89530 1.92595 1.87338 1.94547 1.86663 1.97128 1.90367 1.90525 1.91319 1.91237 1.85438 2.15718 2.12646 1.99952 1.93745 1.94582 1.93712 1.88133 1.87830 1.88105 2.02521 2.17957 2.07840 1.98905 2.18230 2.11183 2.09032 2.06925 2.12361 2.08270 2.10830 2.09219 2.10758 2.08020 2.09540 2.09553 2.08563 2.10202 1.93846 1.93852 1.83954 1.91465 1.91574 1.91567 -3.14046 0.00128 1.06627 -1.06965 3.13993 0.01259 -3.12168 -3.13216 0.01676 3.13765 -0.00520 -0.00089 3.13944 -3.12732 -0.99740 1.03157 1.04663 -3.10664 -1.07767 -0.99610 1.13382 -3.12039 -3.00645 -0.94141 1.09931 -0.87649 1.18854 -3.05392 1.14307 -3.07508 -1.03435 -3.13415 -1.00222 1.01702 1.01224 -3.13901 -1.11977 -1.00854 1.12338 -3.14056 0.84019 -2.30859 -1.23783 1.89658 3.00674 -0.14203 -1.04159 -3.13938 1.04658 3.11501 1.01722 -1.08000 1.08642 -1.01137 -3.10859 -0.00091 3.14054 -3.14132 0.00012 -3.14110 -0.00007 -0.00080 3.14023 -3.14132 0.00107 0.00043 -3.14036 0.00093 3.14157 -3.14008 0.00057 -0.00031 3.14154 3.14049 -0.00084 -0.00037 3.14096 -3.14100 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001311 0.000303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197443e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 8 11 16 8 10 28 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 27 11 12 13 14 29 15 30 15 31 32 33 34 35 1.269 1.413 1.4629 1.3934 1.4184 1.0245 1.5441 1.548 1.1062 1.1088 1.5461 1.1107 1.1105 1.5334 1.109 1.1079 1.544 1.1088 1.1091 1.1066 1.1055 1.1064 1.4305 1.415 1.4077 1.4146 1.0914 1.4166 1.0941 1.4104 1.095 1.0952 1.1069 1.1069 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 10 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 1 1 3 7 7 7 25 25 26 3 3 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 2 2 2 33 33 34 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 28 28 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 3 6 6 25 26 27 26 27 27 11 12 12 10 13 13 14 29 29 15 30 30 15 31 31 14 32 32 33 34 35 34 35 35 117.7406 128.4656 117.8095 113.7246 112.6626 110.2067 109.6538 108.1218 109.414 106.5884 112.8907 109.8302 109.3097 109.1297 109.1721 106.2919 111.9326 108.591 110.3517 107.339 111.4635 106.9481 112.9451 109.0714 109.1618 109.6198 109.5715 106.2488 123.5973 121.8406 114.5607 111.0074 111.4882 110.9884 107.7923 107.6187 107.7761 116.0367 124.8803 119.083 113.9633 125.0379 120.9988 119.7676 118.5613 121.6712 119.3304 120.7975 119.8721 120.7551 119.1859 120.0589 120.065 119.497 120.4379 111.0652 111.0691 105.398 109.7019 109.7637 109.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 11 10 10 28 28 8 8 28 28 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 3 3 12 12 3 3 11 11 2 2 10 10 10 10 29 29 11 11 30 30 12 12 31 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 13 33 34 35 1 6 1 6 11 12 11 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 2 13 2 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 -179.9529 0.064 61.0981 -61.2823 179.9095 0.7306 -178.8556 -179.46 0.9538 179.768 -0.3037 -0.0478 179.8805 -179.1811 -57.1482 59.1054 59.9651 -178.0021 -61.7484 -57.0669 64.966 -178.7804 -172.276 -53.9554 62.968 -50.2373 68.0833 -174.9932 65.4746 -176.2048 -59.2814 -179.5736 -57.4219 58.2717 58.0005 -179.8479 -64.1542 -57.7825 64.3691 -179.9372 48.125 -132.2807 -70.9374 108.6569 172.2617 -8.144 -59.6755 -179.8708 59.9673 178.481 58.2857 -61.8762 62.2491 -57.9462 -178.1081 -0.0458 179.938 -179.9785 0.0053 -179.9715 0.0015 -0.0452 179.9278 -179.993 0.0556 0.025 -179.9264 0.0554 179.9993 -179.9168 0.0271 -0.0154 180.0011 179.9365 -0.047 -0.0248 179.9586 -179.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,16,7,5,4,14,15,12,13,6,10,11,8,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:35O1ONCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s7;s3;s2s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876590 0.000000 2.301756 2.638389 0.000000 2.780811 6.225576 3.779939 0.000000 4.303281 7.173971 4.976944 1.532335 0.000000 2.424689 4.731353 2.444645 1.534513 2.534231 0.000000 5.172087 8.616463 6.283165 2.530852 1.535517 3.897688 0.000000 1.215738 4.039814 1.410575 2.508266 3.874343 1.517997 5.039081 0.000000 6.626591 9.667336 7.510151 3.892164 2.534288 5.068473 1.526796 6.365816 0.000000 2.893974 2.349096 1.428139 5.029250 6.329585 3.820364 7.559233 2.524922 8.851377 0.000000 4.309519 1.386480 2.448789 6.227043 7.401081 4.868555 8.731217 3.785906 9.934943 1.431369 0.000000 2.801337 3.636143 2.493373 5.429465 6.877514 4.523667 7.916795 3.028711 9.321610 1.397017 2.427962 0.000000 5.287144 2.469748 3.737624 7.472048 8.714567 6.181639 9.996619 4.978731 11.247616 2.461488 1.390323 2.819073 0.000000 4.149271 4.161795 3.762373 6.825709 8.280075 5.916168 9.300197 4.429452 10.716993 2.427178 2.780941 1.403027 2.425796 0.000000 5.211415 3.718776 4.243256 7.722007 9.096023 6.617660 10.243206 5.229804 11.595528 2.816858 2.407226 2.429032 1.404347 1.391242 0.000000 6.320227 1.446719 4.082441 7.592154 8.440629 6.073996 9.919856 5.478255 10.888054 3.687280 2.423229 4.847182 2.869449 5.075122 4.271907 0.000000 2.692789 6.566942 4.052469 1.109452 2.184580 2.173875 2.771388 2.729851 4.194906 5.162647 6.429527 5.383468 7.599366 6.741348 7.724918 7.958826 0.000000 2.693180 6.567518 4.052733 1.109450 2.184579 2.173870 2.771273 2.730134 4.194956 5.163002 6.430043 5.383679 7.599907 6.741620 7.725348 7.959534 1.760004 0.000000 4.752579 7.121655 5.122866 2.177895 1.106957 2.771470 2.174471 4.178032 2.764712 6.503331 7.470484 7.166798 8.809209 8.558733 9.286885 8.316781 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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0.51635 0.25559 0.51635 0.25559 0.51471 0.24610 1.2455 4.3742 0.2809 4.5568 -83.2369 -90.3320 -99.2207 5.0883 0.9067 1.0622 7.6929 0.5978 -8.2908 5.0883 0.9067 1.0622 144.0214 12.3708 -26.8885 65.3019 18.9580 -2.7381 10.2999 -0.1782 -5.5819 4.1427 -7878.9893 -1042.4758 -158.3923 44.1052 -101.9235 -59.8470 -21.6252 -131.8556 -30.9362 -1419.3177 -1405.2770 -222.4754 3.9459 -33.0191 -22.9186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,16,7,5,4,14,15,12,13,6,10,11,8,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:35O1ONCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s7;s3;s2s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937278 0.000000 2.347032 2.627050 0.000000 2.981936 5.884435 3.654714 0.000000 4.418708 6.941292 4.945392 1.544099 0.000000 2.452507 4.663924 2.463539 1.548006 2.573427 0.000000 5.395475 8.221683 6.194248 2.575233 1.546084 3.956811 0.000000 1.268974 3.997735 1.393360 2.553618 3.930078 1.533421 5.125966 0.000000 6.808228 9.372691 7.491300 3.955420 2.575990 5.149406 1.544037 6.467574 0.000000 2.978375 2.384278 1.418401 4.934299 6.306202 3.842078 7.482423 2.532206 8.835184 0.000000 4.382253 1.412986 2.416503 6.003135 7.267886 4.837774 8.487819 3.759344 9.772676 1.430508 0.000000 2.933124 3.692946 2.511921 5.500288 6.973917 4.603633 8.023559 3.095135 9.454761 1.415035 2.452861 0.000000 5.397517 2.502415 3.724751 7.301710 8.620910 6.182218 9.798295 4.986352 11.121762 2.470267 1.407706 2.843479 0.000000 4.302277 4.221318 3.780922 6.894776 8.376079 5.999789 9.401349 4.503657 10.846342 2.447652 2.812779 1.414590 2.449067 0.000000 5.360208 3.769115 4.253502 7.684007 9.109381 6.671315 10.205858 5.283191 11.608523 2.838397 2.437669 2.455741 1.416643 1.410368 0.000000 6.398455 1.462913 4.088297 7.214213 8.167569 6.010942 9.440038 5.450630 10.511933 3.731693 2.461902 4.911723 2.905596 5.138461 4.321017 0.000000 2.623108 6.467580 4.005148 1.106168 2.188101 2.164520 2.831040 2.700178 4.264694 5.131471 6.361640 5.417412 7.570841 6.797704 7.755121 7.866338 0.000000 3.301024 5.726279 3.699055 1.108763 2.182944 2.183276 2.800760 2.842291 4.245730 4.872365 5.852232 5.459330 7.108275 6.788633 7.511949 7.002628 1.775745 0.000000 5.004855 6.660896 5.022987 2.186630 1.110657 2.801758 2.179310 4.262789 2.802080 6.419761 7.195950 7.278530 8.583697 8.654152 9.233229 7.760564 3.104943 2.553445 0.000000 4.591078 7.333567 5.271747 2.179771 1.110475 2.808979 2.179727 4.183598 2.800962 6.635495 7.636833 7.258248 8.989821 8.672277 9.447113 8.575540 2.530933 3.097478 1.777275 0.000000 2.820529 5.228274 3.090905 2.172747 2.757745 1.109000 4.214151 2.143567 5.221225 4.398027 5.397498 5.079828 6.715519 6.462482 7.169390 6.545070 2.535352 3.089557 3.058925 2.533305 0.000000 3.351295 4.158051 2.534239 2.194710 2.855881 1.107921 4.282253 2.195941 5.322798 3.942276 4.644619 4.974493 6.045199 6.300685 6.754327 5.374552 3.089738 2.522176 2.633150 3.209169 1.781489 0.000000 5.211275 8.657371 6.414972 2.794887 2.177165 4.242690 1.108785 5.207268 2.182466 7.621771 8.753533 7.974180 10.009013 9.337768 10.267576 9.956309 2.596676 3.108194 3.092251 2.532628 4.425368 4.809045 0.000000 5.581660 8.098846 6.215261 2.803133 2.178599 4.240219 1.109137 5.273814 2.182104 7.437958 8.375085 7.995752 9.649387 9.324146 10.074538 9.267046 3.160900 2.571194 2.532151 3.093616 4.747038 4.448002 1.774206 0.000000 7.235838 9.205308 7.580563 4.281754 2.842241 5.305943 2.198558 6.711583 1.106600 8.953476 9.756863 9.716595 11.129889 11.097162 11.741754 10.236801 4.829416 4.478200 2.614913 3.161815 5.425615 5.247125 3.108899 2.549626 0.000000 7.562377 10.281493 8.370417 4.773172 3.539193 6.088986 2.203821 7.320848 1.105534 9.673966 10.638014 10.223469 11.960472 11.596573 12.397451 11.423473 4.956745 4.928752 3.817518 3.818009 6.217763 6.303461 2.531385 2.528676 1.787295 0.000000 6.954325 9.707040 7.749301 4.278467 2.844162 5.311357 2.198200 6.661874 1.106443 9.110577 10.088811 9.701047 11.448058 11.110914 11.911428 10.872417 4.479425 4.809994 3.167453 2.616010 5.148816 5.562321 2.547377 3.108388 1.786051 1.786983 0.000000 3.236844 2.108946 1.024545 3.825297 4.906790 2.555903 6.225927 2.079220 7.407666 2.056923 2.482953 3.372471 3.889361 4.503809 4.711606 3.489628 4.419635 3.829871 4.756462 5.267504 3.191187 2.172139 6.615815 6.219759 7.347929 8.331024 7.691737 0.000000 2.221497 4.544758 2.755586 5.049010 6.542613 4.332209 7.499793 2.808469 8.953999 2.161038 3.436070 1.091368 3.934694 2.193926 3.452677 5.858853 4.768024 5.093714 7.002119 6.775529 4.743556 4.929503 7.319938 7.533006 9.328473 9.678000 9.158118 3.753140 0.000000 6.431972 2.787571 4.596807 8.158807 9.412931 7.010379 10.610396 5.924162 11.887743 3.465045 2.180776 3.937543 1.094085 3.438748 2.178951 2.599248 8.511566 7.929301 9.276666 9.800395 7.543362 6.742969 10.892833 10.427694 11.817276 12.740029 12.235455 4.574909 5.028777 0.000000 4.743206 5.315806 4.674868 7.500949 9.008414 6.719794 9.949112 5.190165 11.423367 3.435052 3.907790 2.170447 3.441888 1.095014 2.176078 6.213506 7.258790 7.412438 9.388174 9.274959 7.136868 7.142340 9.774666 9.885234 11.758481 12.124569 11.666967 5.481696 2.521730 4.343597 0.000000 6.379959 4.669148 5.348324 8.760093 10.196165 7.764745 11.271832 6.365214 12.686270 3.933561 3.428228 3.448681 2.175792 2.180255 1.095164 4.980809 8.803157 8.564439 10.322396 10.535810 8.250930 7.844377 11.313432 11.118399 12.823428 13.460963 12.996473 5.782689 4.362055 2.500808 2.513668 0.000000 6.854279 2.128246 4.620018 7.934047 8.897047 6.621946 10.235291 5.981899 11.299832 4.100913 2.779381 5.142156 2.889042 5.191294 4.244503 1.106911 8.524485 7.827412 8.527197 9.201856 7.021454 6.053419 10.711429 10.140894 11.049855 12.245963 11.583016 4.120686 6.131171 2.393076 6.222682 4.773336 0.000000 6.854116 2.128268 4.620333 7.696027 8.713259 6.629860 9.882664 5.983568 11.004320 4.102256 2.780733 5.143788 2.890794 5.193460 4.246656 1.106878 8.327554 7.339695 8.318673 9.224903 7.283581 6.021176 10.388108 9.596202 10.730801 11.856231 11.452274 4.119782 6.132399 2.393717 6.224843 4.775458 1.810120 0.000000 6.816514 2.050514 4.469773 7.199638 7.972360 6.022084 9.251397 5.738535 10.200262 4.434027 3.340974 5.729714 3.977754 6.114972 5.386501 1.099977 7.971204 7.000201 7.430253 8.381384 6.529971 5.224405 9.872696 9.082466 9.820077 11.127660 10.563827 3.669280 6.594920 3.693646 7.203281 6.076952 1.805168 1.805092 0.000000 1.0985866 0.1787426 0.1574766 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7658 LenP2D= 24517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.670284180178 -710.657368783932 0.012915396247 -710.932775292154 -0.275406508222 -710.963498296095 -0.030723003941 -711.046113155960 -0.082614859864 -711.050764830025 -0.004651674065 -711.051253884402 -0.000489054377 -711.051342965951 -0.000089081550 -711.051348249687 -0.000005283736 -711.051401959699 -0.000053710012 -711.051402026622 -0.000000066922 -711.051402215085 -0.000000188463 -711.051402255383 -0.000000040299 -711.051402270421 -0.000000015038 -711.051402271588 -0.000000001167 -711.051402271627 -0.000000000039 -711.051402271639 -0.000000000012 -711.051402272 17 7.080664233986e+02 -3.737306781442e+03 1.278043233714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.90027367e-01 1.72095424e+00 1.10515095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 1 1 1 -0.006937365 -0.070254394 -0.004108628 -0.008741157 0.005157790 -0.000001313 0.007095477 -0.003053751 0.000065402 0.001453060 -0.000201689 0.000072732 0.000171425 -0.004960963 -0.000311283 -0.006581356 0.000966245 -0.000202120 -0.000801249 -0.000315140 0.000017094 0.017193592 0.070992278 0.004475327 -0.006080072 -0.002440293 -0.000334328 -0.007704154 0.008973449 0.000250027 -0.016116773 -0.006486414 -0.000899439 -0.008334027 -0.018067289 -0.001238401 0.005743852 0.001509367 0.000233361 -0.000252218 -0.008585110 -0.000472922 0.012471961 -0.001405996 0.000317458 -0.012387368 0.005619696 -0.000078548 -0.000320496 0.002110851 0.000716898 -0.000259982 0.002235220 -0.000509690 -0.000329568 0.000318607 0.002403249 -0.000215719 0.000515104 -0.002365563 0.001022710 -0.000467856 -0.000118570 0.001044618 -0.000419482 0.000133715 0.000957217 0.000370125 -0.000868092 0.000921647 0.000334583 0.000964814 0.000305463 0.003543235 0.005967517 -0.006005098 -0.003238625 -0.000375908 0.000717076 0.004173621 -0.005500554 -0.000482447 -0.001438205 -0.000106850 0.003428180 0.005200882 0.000406379 0.004039935 0.004473573 0.000404774 0.000966335 -0.003950049 -0.000187876 0.004569183 -0.001457559 0.000072756 0.006918866 0.002221600 -0.004566089 0.006579960 0.001657557 0.005201149 0.005948491 0.006369030 0.000543522 0.070992278 0.010883756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.061152743497 -711.061187500497 -0.000034757000 -711.061187423092 0.000000077405 -711.061187531622 -0.000000108531 -711.061187545373 -0.000000013750 -711.061187546739 -0.000000001367 -711.061187546870 -0.000000000131 -711.061187546901 -0.000000000031 -711.061187547 8 7.074377144339e+02 -3.721679096825e+03 1.270536302047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806467 -18.729628 -14.034709 -9.998597 -9.968271 -9.962797 -9.950091 -9.909548 -9.904275 -9.904235 -9.898804 -9.896768 -9.888732 -9.886831 -9.886416 -9.877887 -0.980405 -0.942498 -0.855794 -0.770207 -0.725721 -0.696673 -0.685639 -0.671961 -0.639865 -0.619834 -0.579200 -0.548317 -0.535419 -0.512182 -0.510288 -0.493282 -0.466273 -0.433142 -0.424346 -0.421723 -0.417968 -0.406872 -0.393649 -0.391050 -0.376188 -0.373047 -0.363737 -0.356110 -0.345361 -0.336581 -0.334337 -0.322380 -0.312655 -0.306949 -0.294614 -0.289066 -0.283239 -0.280953 -0.276743 -0.273034 -0.260461 -0.211423 -0.196726 -0.183780 -0.047379 -0.026692 0.003802 0.024715 0.076045 0.083082 0.091232 0.094367 0.095807 0.113902 0.115825 0.134028 0.137533 0.143356 0.145459 0.148621 0.158472 0.158814 0.160426 0.163753 0.172361 0.177087 0.181466 0.183605 0.187829 0.193026 0.203574 0.207604 0.215445 0.221135 0.225592 0.239696 0.247703 0.251667 0.255441 0.259200 0.268102 0.274195 0.278950 0.287562 0.292845 0.297161 0.307490 0.312052 0.318346 0.327003 0.333742 0.341573 0.350670 0.352324 0.359922 0.372132 0.376105 0.384721 0.390908 0.400794 0.405098 0.409313 0.417271 0.425929 0.438193 0.444879 0.449800 0.457420 0.469381 0.484208 0.485737 0.499125 0.512351 0.520897 0.542154 0.576682 0.599471 0.607745 0.614327 0.621000 0.630778 0.650918 0.704445 0.716816 0.757003 0.763250 0.769772 0.799580 0.813528 0.823620 0.846437 0.877200 0.903684 0.917323 0.921435 0.949900 0.957176 0.970481 0.996677 1.002807 1.011094 1.021114 1.035167 1.041355 1.043644 1.053435 1.082993 1.085754 1.100217 1.127556 1.140521 1.158174 1.168059 1.189444 1.196377 1.210524 1.221463 1.236044 1.301053 1.345355 1.364895 1.439369 1.483429 1.503888 1.728616 1.774893 22.288592 22.440611 22.503142 22.534560 22.555666 22.589110 22.596491 22.640630 22.666719 22.669764 22.679485 22.680919 22.778408 31.509740 41.545988 41.572344 29.116831 29.117321 22.044298 15.957654 15.955526 15.958432 15.955616 15.954783 15.956075 15.956054 15.955829 15.954552 15.958153 15.958500 15.958759 15.957748 2.515470 2.454530 2.142804 1.590499 1.364824 1.568815 1.585530 1.578306 1.650816 1.511436 1.565672 1.493175 1.541240 1.328379 1.467141 1.407873 1.604076 1.333482 1.166998 1.147216 1.236876 1.291785 1.055418 1.280982 1.419372 1.122462 1.279567 1.178861 1.663471 1.310087 1.610397 1.275249 1.451063 1.262529 1.979495 1.139046 1.280560 1.511277 1.376430 1.038340 1.716562 1.431215 2.368365 1.705039 1.735487 1.572925 1.938926 1.884889 1.308336 1.159722 0.966039 1.489837 1.115454 1.852132 1.236368 0.965276 1.188488 1.256241 1.177475 1.601934 1.193871 1.231665 1.633474 1.405447 0.969078 1.433895 0.922369 1.263425 1.633473 1.386693 1.590382 1.133966 1.734141 1.131510 1.494575 1.554146 1.276980 1.260092 1.652530 1.321016 1.595181 1.230359 1.259352 1.876521 1.817843 1.297744 1.172300 1.436525 1.419571 1.389761 1.908027 1.784339 1.501580 1.420915 1.879194 1.510288 1.514422 1.845812 2.013760 1.789719 1.673010 2.095492 1.898456 2.063251 2.364475 2.316177 2.026642 2.178582 1.933230 1.915990 1.873053 2.333595 2.291746 1.745231 2.747204 1.887173 2.367590 2.148547 2.529791 1.932794 2.561675 1.999274 2.839419 2.264615 2.572740 2.613429 2.448535 2.677016 2.683496 2.797084 2.930691 2.828367 2.899072 2.880748 2.945904 3.064395 3.007067 2.818905 3.009091 2.982356 2.743402 2.923233 2.497923 2.690376 2.675051 2.705395 2.724434 2.572824 2.649617 2.679513 2.601785 2.701958 2.805897 2.599990 2.765495 2.723003 2.696158 2.890821 2.768090 2.952773 2.915922 3.154023 2.821094 3.613790 5.096572 5.428300 57.409805 57.409045 57.390307 57.411685 57.409957 57.405780 57.408570 57.394056 57.392259 57.385346 57.394357 57.372916 57.382040 80.072236 105.841251 105.844646 7.074377144339D+02 PT4185.800S 2018-02-22T09:12:41.000+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 35 O O N 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 H H H -0.219458 -0.309889 -0.466687 -0.353747 -0.343772 -0.588305 -0.357567 0.213422 -0.709148 0.286665 0.178620 -0.316333 -0.338711 -0.253034 -0.248616 -0.532203 0.217389 0.217375 0.184817 0.184814 0.235658 0.235675 0.199318 0.199319 0.212144 0.219787 0.212140 0.336642 0.310581 0.242924 0.229034 0.225830 0.228066 0.228064 0.239188 0.00000 -9.96280 -9.95009 -9.90955 -9.90428 -9.90423 -9.89880 -9.89677 -9.88873 -9.88683 -9.88642 -9.87789 -0.98040 -0.94250 -0.85579 -0.77021 -0.72572 -0.69667 -0.68564 -0.67196 -0.63986 -0.61983 -0.57920 -0.54832 -0.53542 -0.51218 -0.51029 -0.49328 -0.46627 -0.43314 -0.42435 -0.42172 -0.41797 -0.40687 -0.39365 -0.39105 -0.37619 -0.37305 -0.36374 -0.35611 -0.34536 -0.33658 -0.33434 -0.32238 -0.31266 -0.30695 -0.29461 -0.28907 -0.28324 -0.28095 -0.27674 -0.27303 -0.26046 -0.21142 -0.19673 -0.18378 -0.04738 -0.02669 0.00380 0.02471 0.07605 0.08308 0.09123 0.09437 0.09581 0.11390 0.11583 0.13403 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85920 0.97202 0.85984 1.31051 1.03363 1.03691 0.45118 0.21932 0.38503 1.13228 0.85945 0.93705 0.90562 1.16352 0.97899 1.29784 0.38892 0.18897 0.47087 1.15914 0.83110 0.82501 0.74367 0.97276 1.01393 1.13676 0.12636 0.19271 0.44876 1.17430 0.81426 0.72477 0.61700 0.84447 0.90794 0.90377 0.03893 0.15755 0.17773 1.17432 0.81425 0.72518 0.61062 0.86006 0.88942 0.90082 0.04213 0.15542 0.16432 1.17426 0.81414 0.72360 0.66845 0.86925 0.88830 0.91922 0.10584 0.17273 0.21772 1.17431 0.81428 0.72455 0.60795 0.85286 0.89432 0.90254 0.04739 0.15968 0.17841 1.17456 0.81403 0.78853 0.27260 0.87805 0.85739 0.73387 0.09432 0.03285 0.15597 1.17426 0.81436 0.72500 0.68426 0.88087 0.90351 0.91448 0.16208 0.20723 0.22826 1.17433 0.81405 0.76121 0.31903 0.81424 0.93770 0.83950 -0.08178 -0.08246 0.18814 1.17440 0.81390 0.76833 0.33736 0.93776 0.75776 0.84837 0.01822 -0.02328 0.19732 1.17436 0.81407 0.75281 0.54758 0.93798 0.90827 0.77677 0.06795 0.11392 0.23081 1.17431 0.81414 0.74709 0.51909 0.89925 0.92657 0.81410 0.07435 0.08005 0.27531 1.17439 0.81415 0.75219 0.53636 0.90402 0.92964 0.77779 -0.01563 0.13109 0.23244 1.17440 0.81415 0.75224 0.53697 0.93166 0.89691 0.77881 0.13369 0.00041 0.23047 1.17435 0.81431 0.74832 0.68643 0.87525 0.81032 0.94687 0.15931 0.13459 0.17817 0.51023 0.25198 0.51322 0.28961 0.51389 0.30322 0.51303 0.30078 0.50741 0.26152 0.51469 0.27363 0.51379 0.28589 0.51398 0.29077 0.51098 0.28106 0.51129 0.27187 0.51087 0.27876 0.48634 0.17272 0.50508 0.18390 0.51561 0.24614 0.51555 0.25738 0.51586 0.25951 0.51133 0.26189 0.51136 0.26196 0.51300 0.24547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 H H H -0.260149 -0.323505 -0.450206 -0.360723 -0.336539 -0.553522 -0.356288 0.197807 -0.694323 0.316059 0.169846 -0.324530 -0.324262 -0.236454 -0.249727 -0.527927 0.237792 0.197175 0.182895 0.186194 0.231067 0.211676 0.200322 0.195248 0.207961 0.216840 0.210369 0.340942 0.311022 0.238245 0.227069 0.224623 0.226782 0.226685 0.241536 0.00000 5.89040445e-01 1.80471985e+00 5.39055947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4972 4.5871 1.3701 5.0160 -82.6876 -91.3919 -99.5906 4.0580 3.5969 1.1778 8.5358 -0.1685 -8.3672 4.0580 3.5969 1.1778 133.4449 23.8468 -5.3767 66.6166 13.6449 15.4614 15.2650 6.3352 10.8861 13.3500 -7648.6889 -1023.9356 -284.6655 94.0136 -58.6941 21.1350 -79.7975 -134.6712 -112.6277 -1388.6081 -1379.3848 -246.0671 0.4694 -34.7432 13.7666 0 -711.0611875 9.284E-9 8.851E-6 6.3461353,-0.1252931,-6.2208422,3.0170239,2.6742082,0.8756353 C01 [X(C13H19N1O2)] 0.5890404 1.8047199 0.5390559 @ -0.000001202 -0.000014681 -0.000011424 0.000012726 0.000002701 0.000004193 -0.000008932 -0.000001545 -0.000014884 -0.000040214 -0.000008938 -0.000000510 0.000002165 -0.000012623 0.000010964 0.000030845 -0.000006584 -0.000015872 0.000009209 0.000006823 -0.000007742 -0.000004310 0.000029131 0.000022763 0.000002915 -0.000001723 -0.000001357 0.000009797 0.000003661 0.000002247 -0.000021454 0.000003815 0.000008476 0.000011417 -0.000006735 -0.000010965 0.000009924 -0.000010694 0.000002017 -0.000014790 -0.000003538 -0.000002157 0.000004303 0.000018295 0.000004443 -0.000007209 -0.000011682 -0.000008455 0.000004930 0.000004741 -0.000005531 0.000008919 0.000005455 0.000009376 -0.000002114 0.000001880 -0.000002454 0.000004081 0.000000176 -0.000001934 0.000002814 0.000000173 0.000001910 -0.000004212 0.000003980 0.000004102 -0.000002879 0.000000036 -0.000000138 -0.000000709 -0.000002088 0.000001526 -0.000000352 -0.000002011 0.000000007 -0.000001130 -0.000002720 0.000000572 -0.000000721 0.000000104 -0.000001913 -0.000000077 -0.000002170 0.000002165 -0.000004910 0.000002743 0.000004702 -0.000000956 0.000003600 0.000001836 0.000002821 0.000001303 0.000000588 0.000000586 -0.000000969 -0.000002398 0.000000641 0.000000386 0.000001501 0.000000354 -0.000001766 0.000003321 -0.000002276 0.000001468 0.000001024 202.1445999999999 AuxInfo=1/0/N:9,16,7,5,4,14,15,12,13,6,10,11,8,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:35O1ONCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s7;s3;s2s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000258217 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,16,7,5,4,14,15,12,13,6,10,11,8,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:35O1ONCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s7;s3;s2s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16563.inp" -scrdir="/scratch/" chk=000258217-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 000258217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000033 0.095600 0.029116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.955584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.6438956080 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,16,7,5,4,14,15,12,13,6,10,11,8,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:35O1ONCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s7;s3;s2s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937278 0.000000 2.347032 2.627049 0.000000 2.981936 5.884434 3.654714 0.000000 4.418708 6.941292 4.945392 1.544099 0.000000 2.452507 4.663924 2.463539 1.548006 2.573427 0.000000 5.395475 8.221683 6.194247 2.575232 1.546084 3.956810 0.000000 1.268974 3.997735 1.393360 2.553618 3.930078 1.533421 5.125965 0.000000 6.808228 9.372690 7.491299 3.955420 2.575990 5.149406 1.544037 6.467574 0.000000 2.978375 2.384277 1.418402 4.934300 6.306203 3.842078 7.482423 2.532206 8.835184 0.000000 4.382253 1.412986 2.416504 6.003135 7.267886 4.837774 8.487818 3.759344 9.772676 1.430507 0.000000 2.933124 3.692946 2.511922 5.500288 6.973917 4.603633 8.023559 3.095135 9.454761 1.415035 2.452861 0.000000 5.397517 2.502415 3.724751 7.301710 8.620909 6.182218 9.798294 4.986352 11.121762 2.470266 1.407706 2.843479 0.000000 4.302277 4.221317 3.780922 6.894776 8.376079 5.999789 9.401349 4.503658 10.846342 2.447652 2.812778 1.414590 2.449067 0.000000 5.360208 3.769115 4.253503 7.684007 9.109381 6.671315 10.205858 5.283191 11.608523 2.838397 2.437669 2.455741 1.416644 1.410368 0.000000 6.398456 1.462914 4.088297 7.214213 8.167569 6.010942 9.440037 5.450630 10.511933 3.731693 2.461902 4.911723 2.905596 5.138461 4.321017 0.000000 2.623108 6.467580 4.005148 1.106169 2.188101 2.164520 2.831040 2.700178 4.264694 5.131472 6.361640 5.417412 7.570841 6.797704 7.755121 7.866338 0.000000 3.301024 5.726279 3.699055 1.108763 2.182943 2.183276 2.800760 2.842291 4.245730 4.872365 5.852232 5.459330 7.108275 6.788633 7.511950 7.002628 1.775745 0.000000 5.004854 6.660896 5.022987 2.186629 1.110657 2.801758 2.179309 4.262789 2.802080 6.419761 7.195950 7.278530 8.583697 8.654152 9.233229 7.760564 3.104943 2.553444 0.000000 4.591078 7.333567 5.271747 2.179771 1.110475 2.808979 2.179727 4.183598 2.800962 6.635496 7.636833 7.258248 8.989820 8.672278 9.447113 8.575539 2.530934 3.097477 1.777274 0.000000 2.820530 5.228274 3.090905 2.172748 2.757746 1.109000 4.214151 2.143567 5.221225 4.398028 5.397498 5.079829 6.715519 6.462483 7.169391 6.545071 2.535353 3.089558 3.058925 2.533305 0.000000 3.351295 4.158051 2.534238 2.194709 2.855882 1.107921 4.282253 2.195941 5.322798 3.942276 4.644618 4.974493 6.045199 6.300685 6.754326 5.374552 3.089738 2.522176 2.633150 3.209169 1.781489 0.000000 5.211275 8.657371 6.414972 2.794887 2.177166 4.242691 1.108786 5.207269 2.182466 7.621772 8.753533 7.974180 10.009013 9.337769 10.267576 9.956309 2.596676 3.108195 3.092251 2.532628 4.425368 4.809046 0.000000 5.581660 8.098845 6.215260 2.803133 2.178599 4.240218 1.109136 5.273814 2.182105 7.437958 8.375085 7.995752 9.649386 9.324146 10.074537 9.267046 3.160900 2.571193 2.532150 3.093616 4.747038 4.448002 1.774206 0.000000 7.235838 9.205308 7.580563 4.281755 2.842242 5.305944 2.198559 6.711584 1.106600 8.953477 9.756863 9.716596 11.129889 11.097162 11.741754 10.236802 4.829417 4.478200 2.614914 3.161815 5.425615 5.247125 3.108899 2.549626 0.000000 7.562376 10.281493 8.370416 4.773172 3.539193 6.088986 2.203821 7.320847 1.105534 9.673966 10.638014 10.223469 11.960472 11.596573 12.397451 11.423472 4.956745 4.928751 3.817518 3.818008 6.217762 6.303461 2.531385 2.528676 1.787294 0.000000 6.954325 9.707040 7.749301 4.278467 2.844162 5.311357 2.198201 6.661874 1.106443 9.110577 10.088812 9.701047 11.448058 11.110914 11.911428 10.872418 4.479425 4.809994 3.167454 2.616009 5.148816 5.562321 2.547377 3.108389 1.786052 1.786983 0.000000 3.236845 2.108945 1.024545 3.825297 4.906790 2.555903 6.225927 2.079220 7.407666 2.056924 2.482953 3.372472 3.889360 4.503809 4.711606 3.489627 4.419636 3.829872 4.756462 5.267505 3.191188 2.172139 6.615815 6.219759 7.347930 8.331023 7.691737 0.000000 2.221497 4.544758 2.755587 5.049011 6.542613 4.332210 7.499793 2.808470 8.954000 2.161039 3.436070 1.091368 3.934694 2.193926 3.452676 5.858854 4.768024 5.093715 7.002119 6.775529 4.743557 4.929503 7.319939 7.533006 9.328474 9.678000 9.158118 3.753140 0.000000 6.431972 2.787572 4.596808 8.158807 9.412932 7.010380 10.610396 5.924162 11.887744 3.465045 2.180777 3.937543 1.094085 3.438747 2.178951 2.599249 8.511566 7.929301 9.276666 9.800395 7.543363 6.742969 10.892834 10.427694 11.817277 12.740029 12.235455 4.574909 5.028777 0.000000 4.743206 5.315806 4.674869 7.500949 9.008414 6.719795 9.949112 5.190165 11.423367 3.435052 3.907790 2.170447 3.441888 1.095014 2.176078 6.213506 7.258790 7.412439 9.388174 9.274959 7.136868 7.142339 9.774666 9.885234 11.758481 12.124569 11.666968 5.481697 2.521730 4.343596 0.000000 6.379959 4.669148 5.348325 8.760093 10.196165 7.764745 11.271832 6.365215 12.686270 3.933561 3.428228 3.448681 2.175793 2.180254 1.095164 4.980810 8.803157 8.564439 10.322396 10.535810 8.250930 7.844377 11.313432 11.118398 12.823428 13.460962 12.996473 5.782689 4.362055 2.500808 2.513667 0.000000 6.854279 2.128246 4.620018 7.934046 8.897047 6.621946 10.235290 5.981898 11.299832 4.100913 2.779381 5.142156 2.889041 5.191293 4.244503 1.106911 8.524485 7.827412 8.527197 9.201856 7.021454 6.053418 10.711429 10.140894 11.049855 12.245962 11.583016 4.120685 6.131171 2.393077 6.222682 4.773336 0.000000 6.854116 2.128269 4.620333 7.696027 8.713260 6.629860 9.882664 5.983568 11.004320 4.102256 2.780733 5.143788 2.890794 5.193460 4.246656 1.106878 8.327554 7.339696 8.318673 9.224903 7.283582 6.021176 10.388109 9.596202 10.730802 11.856231 11.452275 4.119782 6.132399 2.393717 6.224842 4.775458 1.810120 0.000000 6.816514 2.050514 4.469773 7.199638 7.972360 6.022083 9.251396 5.738535 10.200261 4.434027 3.340974 5.729714 3.977754 6.114972 5.386502 1.099977 7.971204 7.000201 7.430252 8.381384 6.529970 5.224404 9.872696 9.082466 9.820077 11.127659 10.563827 3.669279 6.594920 3.693647 7.203281 6.076952 1.805168 1.805093 0.000000 C13H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:9,16,7,5,4,14,15,12,13,6,10,11,8,3,1,2/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1/rA:35O1ONCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3s6;s7;s3;s2s10;s10;s11;s12;s13s14;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s3;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0985866 0.1787426 0.1574766 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 7658 LenP2D= 24517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.692239643804 -710.626720822304 0.065518821500 -710.919978159537 -0.293257337233 -710.968107668057 -0.048129508521 -711.055914788481 -0.087807120423 -711.060259038652 -0.004344250171 -711.061014491542 -0.000755452891 -711.061122226967 -0.000107735425 -711.061129564421 -0.000007337454 -711.061110247988 0.000019316434 -711.061110267154 -0.000000019166 -711.061110478417 -0.000000211264 -711.061110506777 -0.000000028360 -711.061110517901 -0.000000011124 -711.061110519139 -0.000000001238 -711.061110519166 -0.000000000027 -711.061110519169 -0.000000000003 -711.061110519 17 7.074381083245e+02 -3.721679839252e+03 1.270536724800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025061. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.65D+02 1.40D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.07D+02 2.42D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 4.09D-01 6.14D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 9.68D-05 9.09D-04. 56 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.54D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.98D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 1.08D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.912 1.624 164.035 11.974 2.994 94.565 344.289 -6.818 322.685 30.829 4.794 151.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792.500S 2018-02-22T09:20:15.000+01:00 -18.80646 -18.72962 -14.03471 -9.99859 -9.96826 -9.96279 -9.95008 -9.90953 -9.90427 -9.90422 -9.89879 -9.89675 -9.88873 -9.88683 -9.88642 -9.87789 -0.98040 -0.94249 -0.85579 -0.77019 -0.72572 -0.69667 -0.68564 -0.67196 -0.63986 -0.61983 -0.57920 -0.54831 -0.53542 -0.51218 -0.51029 -0.49327 -0.46627 -0.43314 -0.42434 -0.42172 -0.41796 -0.40687 -0.39365 -0.39105 -0.37618 -0.37305 -0.36373 -0.35610 -0.34536 -0.33658 -0.33433 -0.32238 -0.31265 -0.30695 -0.29461 -0.28907 -0.28324 -0.28094 -0.27674 -0.27303 -0.26046 -0.21142 -0.19672 -0.18378 -0.04737 -0.02669 0.00381 0.02472 0.07605 0.08308 0.09123 0.09439 0.09581 0.11391 0.11583 0.13404 0.13754 0.14336 0.14547 0.14862 0.15847 0.15882 0.16043 0.16375 0.17237 0.17709 0.18147 0.18361 0.18784 0.19303 0.20358 0.20761 0.21545 0.22113 0.22560 0.23970 0.24771 0.25167 0.25545 0.25923 0.26811 0.27428 0.27898 0.28756 0.29286 0.29720 0.30748 0.31206 0.31834 0.32702 0.33374 0.34155 0.35066 0.35230 0.35993 0.37214 0.37607 0.38474 0.39096 0.40091 0.40508 0.40931 0.41737 0.42600 0.43821 0.44488 0.44981 0.45744 0.46937 0.48420 0.48573 0.49913 0.51236 0.52093 0.54216 0.57669 0.59946 0.60776 0.61429 0.62095 0.63075 0.65093 0.70445 0.71682 0.75700 0.76325 0.76978 0.79956 0.81351 0.82363 0.84646 0.87721 0.90368 0.91733 0.92143 0.94990 0.95717 0.97048 0.99667 1.00280 1.01110 1.02112 1.03517 1.04138 1.04368 1.05341 1.08299 1.08576 1.10020 1.12756 1.14052 1.15816 1.16805 1.18944 1.19636 1.21052 1.22145 1.23604 1.30105 1.34538 1.36489 1.43939 1.48344 1.50386 1.72862 1.77490 22.28860 22.44061 22.50315 22.53456 22.55568 22.58912 22.59649 22.64063 22.66673 22.66977 22.67950 22.68092 22.77842 31.50973 41.54599 41.57235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 H H H -0.260228 -0.323521 -0.450329 -0.360656 -0.336536 -0.553594 -0.356295 0.198050 -0.694278 0.316323 0.169933 -0.324713 -0.324327 -0.236529 -0.249712 -0.527855 0.237786 0.197147 0.182894 0.186182 0.231072 0.211694 0.200309 0.195232 0.207947 0.216839 0.210357 0.340963 0.311036 0.238211 0.227069 0.224586 0.226757 0.226662 0.241524 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 O O N C C C C C C C C C C C C C -0.260228 -0.323521 -0.109366 0.074277 0.032540 -0.110828 0.039246 0.198050 -0.059136 0.316323 0.169933 -0.013677 -0.086116 -0.009460 -0.025125 0.167088 0.00000 -6.43089213e-01 1.86415425e+00 -7.65195976e-02 2.25912210e+02 1.62434386e+00 1.64034918e+02 1.19738868e+01 2.99378095e+00 9.45653384e+01 -9.3427 -5.8244 -0.0009 -0.0007 -0.0006 4.8334 15.9952 37.0051 45.9122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7942 36.9500 45.8073 75.3606 89.9932 98.1541 104.4302 122.7371 137.9428 178.0243 189.9192 233.3997 233.9527 242.5904 264.8063 304.7256 317.3816 384.7401 417.1293 458.0265 480.5627 521.1102 557.4071 571.6315 627.6677 717.0170 723.2943 727.4468 744.4140 752.4436 755.1089 765.6451 822.7005 849.4903 854.5212 890.4028 937.6391 941.4058 957.9765 985.9580 995.5643 1007.5920 1038.7349 1057.8253 1078.0952 1091.6839 1107.7268 1112.5791 1117.0376 1151.1200 1171.8568 1183.3426 1198.1941 1207.4273 1242.3973 1253.4504 1263.0137 1285.7968 1290.9532 1297.8787 1317.1637 1346.4553 1354.4914 1388.4327 1393.5532 1426.2509 1447.2106 1449.4138 1465.1207 1465.8176 1466.1951 1470.8280 1477.6454 1481.0818 1482.1702 1488.5370 1514.3339 1603.8175 1605.1673 1618.9648 2951.3757 2965.1191 2969.5356 2971.1530 2972.1748 2982.6172 2994.3304 3021.6422 3027.1890 3055.0589 3058.9650 3069.1823 3071.5138 3125.0033 3135.1448 3152.5205 3168.3792 3195.0523 3507.8725 4.3903 4.4298 1.7207 4.2714 3.0072 3.6375 2.5778 2.1496 3.1411 3.0992 2.4807 1.2218 1.5423 3.6434 3.3582 4.8884 3.8093 3.3690 3.3455 3.2931 5.6763 4.0135 3.9711 4.8770 4.6105 5.1117 1.4668 1.1163 2.1104 1.2520 1.4215 3.2856 2.4128 1.7633 1.3870 2.0359 1.3462 4.3718 1.2605 1.3004 8.5961 4.0396 2.0641 3.0775 2.2776 1.5177 1.8977 2.3192 1.2584 1.4066 1.0731 2.1474 2.2680 1.6116 1.3440 1.7880 1.3122 1.0959 1.1463 1.6392 1.4641 1.5129 1.6449 1.2176 5.8370 1.6140 1.1447 1.6018 1.0562 1.0935 1.4495 1.0718 1.0429 1.0705 1.3762 1.0904 2.5885 6.0113 7.3269 4.8645 1.0589 1.0325 1.0578 1.0543 1.0426 1.0660 1.0944 1.0988 1.1028 1.1044 1.1030 1.1009 1.0993 1.1000 1.0857 1.0914 1.0979 1.0953 1.0762 0.0006 0.0036 0.0021 0.0143 0.0143 0.0206 0.0166 0.0191 0.0352 0.0579 0.0527 0.0392 0.0497 0.1263 0.1387 0.2674 0.2261 0.2938 0.3430 0.4070 0.7724 0.6421 0.7270 0.9389 1.0702 1.5484 0.4521 0.3481 0.6891 0.4176 0.4776 1.1348 0.9622 0.7497 0.5967 0.9510 0.6973 2.2828 0.6816 0.7448 5.0199 2.4164 1.3122 2.0290 1.5597 1.0657 1.3720 1.6914 0.9251 1.0982 0.8683 1.7717 1.9184 1.3843 1.2223 1.6552 1.2333 1.0675 1.1255 1.6269 1.4966 1.6160 1.7780 1.3830 6.6787 1.9344 1.4126 1.9827 1.3359 1.3843 1.8359 1.3661 1.3416 1.3835 1.7813 1.4235 3.4974 9.1102 11.1228 7.5121 5.4344 5.3482 5.4958 5.4838 5.4264 5.5874 5.7811 5.9108 5.9540 6.0729 6.0812 6.1101 6.1103 6.3289 6.2876 6.3908 6.4934 6.5876 7.8025 0.6354 0.7215 0.0100 0.0584 1.4583 9.2305 2.0438 1.1406 3.2288 2.3761 0.1779 0.7934 2.5412 5.1480 2.4284 1.7029 0.6348 0.1686 7.6269 7.7359 1.0602 16.1735 1.6533 3.8875 0.3806 4.9879 15.4073 11.2087 10.2229 72.1825 76.8021 13.4395 1.9766 3.1426 1.6320 2.4779 7.4068 17.8192 2.2757 3.6910 53.7547 0.1921 20.7739 2.0770 2.3930 12.8583 51.1348 11.7515 0.3122 0.3768 4.2130 38.0077 62.7937 16.9607 21.1355 64.1653 12.8012 8.6097 5.8461 16.8041 28.1137 6.7594 2.4631 9.7231 69.3402 96.3426 13.1310 76.8978 15.9478 9.5034 97.7854 0.7850 12.3769 6.2052 21.5285 23.1103 457.7675 8.4968 132.6078 41.5786 15.2049 67.1506 49.4866 9.8860 27.6145 54.5055 11.3643 23.8246 1.7263 42.5171 29.8279 112.1115 54.8783 20.8561 1.0854 22.3144 19.9196 7.2147 47.7712 8 8 7 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 1 1 1 -0.03 -0.07 0.17 0.06 0.00 0.02 0.01 -0.04 0.11 -0.05 -0.01 0.06 -0.04 0.00 0.00 0.00 -0.09 0.18 -0.10 0.08 -0.12 -0.01 -0.07 0.16 -0.09 0.10 -0.20 0.02 -0.01 0.03 0.05 0.01 -0.02 0.00 -0.01 -0.01 0.05 0.04 -0.12 0.01 0.02 -0.10 0.03 0.04 -0.15 0.09 0.02 -0.03 -0.02 -0.01 -0.02 -0.14 0.05 0.09 -0.07 0.00 0.07 0.05 -0.05 -0.03 0.07 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