Gaussian 09 GINC-KIMIK2029 CBGUSER 000247118 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,5,6,7,3,4,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s2s3;s6;s5;s8;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10655.inp" -scrdir="/scratch/" chk=000247118.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 000247118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 27 7 34 4 5 7 13 6 14 9 15 16 8 17 18 19 20 10 21 22 11 23 24 12 25 26 28 29 30 31 32 33 1.4497 0.9734 1.429 0.995 1.5461 1.5396 1.5416 1.1204 1.5363 1.1152 1.5341 1.1121 1.106 1.5321 1.1075 1.1101 1.1073 1.1063 1.5355 1.108 1.1076 1.5273 1.1068 1.1087 1.5266 1.108 1.1077 1.0969 1.0955 1.0955 1.0963 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 7 4 4 4 5 5 7 1 1 1 3 3 6 3 3 3 9 9 15 4 4 4 8 8 17 2 2 2 3 3 19 6 6 6 10 10 21 5 5 5 11 11 23 8 8 8 12 12 25 9 9 9 28 28 29 10 10 10 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 34 5 7 13 7 13 13 3 6 14 6 14 14 9 15 16 15 16 16 8 17 18 17 18 18 3 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 111.2447 109.9406 110.1848 112.1344 106.7086 111.042 108.9388 107.6576 105.6119 109.5279 106.1222 114.06 110.3967 110.6977 112.2889 108.7607 110.291 109.9489 109.8052 105.5191 111.8969 109.5442 109.9669 109.8334 110.2779 105.0995 113.3334 107.9084 103.0675 111.108 111.5005 109.5666 111.4138 110.0446 110.1281 109.6313 109.6885 105.7791 111.4539 110.2235 109.7013 109.7141 109.4674 106.1376 111.5972 109.9178 109.9586 109.7042 109.7032 105.7952 111.3881 111.2043 111.7696 107.3469 107.3547 107.5507 111.1338 111.727 111.7396 107.2902 107.3135 107.3925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 27 27 27 34 34 34 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 6 14 3 19 20 1 6 14 1 6 14 1 6 14 9 15 16 9 15 16 9 15 16 2 19 20 2 19 20 2 19 20 8 17 18 8 17 18 8 17 18 11 23 24 11 23 24 11 23 24 10 21 22 10 21 22 10 21 22 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -166.884 -43.6369 75.8931 42.7437 -80.731 163.3999 -64.9587 174.7196 49.3411 59.2714 -61.0503 173.5712 176.9167 56.5949 -68.7835 -159.7283 78.3572 -36.9108 75.4137 -46.5007 -161.7688 -42.9851 -164.8996 79.8324 -70.131 51.5699 174.1108 53.6209 175.3218 -62.1373 172.7908 -65.5082 57.0327 166.5205 44.4673 -70.5615 -75.3759 162.5709 47.5421 49.8432 -72.21 172.7612 178.3524 56.2778 -60.2439 -60.4123 177.5131 60.9913 55.2614 -66.8133 176.665 -179.5711 58.6101 -57.6222 -57.6838 -179.5026 64.2651 57.6874 -64.1313 179.6363 -179.9139 -57.9667 58.112 -57.8559 64.0913 -179.8301 57.8832 179.8304 -64.0909 59.634 179.3307 -60.4559 -177.9977 -58.301 61.9124 -61.9056 57.7911 178.0045 -179.9726 60.2225 -60.1296 57.9571 -61.8478 177.8001 -57.8512 -177.6561 61.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 6296 LenP2D= 20799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00211 0.00296 0.00311 0.00322 0.00396 0.00414 0.00490 0.00701 0.00980 0.02239 0.03188 0.03350 0.03481 0.03497 0.03570 0.03708 0.04224 0.04639 0.04754 0.04764 0.04791 0.04812 0.04835 0.05025 0.05310 0.05481 0.05498 0.05554 0.05568 0.05643 0.06362 0.07884 0.08162 0.08340 0.08380 0.08507 0.08570 0.11836 0.11994 0.12221 0.12245 0.12400 0.12474 0.14536 0.15683 0.15976 0.16000 0.16001 0.16005 0.16013 0.16120 0.17084 0.17368 0.17820 0.20333 0.21682 0.21817 0.21907 0.22046 0.22908 0.24063 0.26361 0.27635 0.28886 0.28951 0.29025 0.29109 0.29535 0.29725 0.30956 0.31560 0.32069 0.32426 0.32672 0.32736 0.32807 0.32827 0.32833 0.32839 0.32915 0.32931 0.33000 0.33059 0.33594 0.34025 0.34073 0.34120 0.34145 0.34168 0.34273 0.36007 0.41258 0.43981 0.48173 0.52287 RFO step: Lambda=-4.08491908D-08. 1 2 3 0.00160119 0.00000194 0.00000000 0.00000140 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.82485 1.86895 2.76665 1.88839 2.93296 2.93427 2.93446 2.09947 2.91887 2.10411 2.91871 2.09048 2.09993 2.92265 2.10245 2.09256 2.10323 2.08485 2.92143 2.09453 2.09893 2.91795 2.09839 2.09078 2.91687 2.09570 2.09625 2.09055 2.08937 2.09178 2.08873 2.09067 2.09106 1.91370 1.83989 1.92842 1.95484 1.86054 1.96357 1.88217 1.86881 1.84788 1.91480 1.88772 2.02649 1.88941 1.89316 1.99568 1.90358 1.89023 1.90502 1.90210 1.86263 1.99218 1.88696 1.91429 1.88859 1.92023 1.85619 1.96900 1.93126 1.84587 1.91769 1.92248 1.87409 1.96663 1.91860 1.91376 1.90084 1.90482 1.85582 1.95801 1.91450 1.90605 1.91150 1.90578 1.86567 1.96967 1.90533 1.90569 1.91283 1.91203 1.85472 1.93275 1.94616 1.94013 1.88085 1.87880 1.88245 1.94495 1.93794 1.93817 1.88075 1.88098 1.87824 -3.07300 -0.87375 1.18821 0.79190 -1.36455 2.89444 -1.23415 2.91981 0.78667 0.96985 -1.15939 2.99067 3.00846 0.87923 -1.25391 -3.08172 1.06339 -0.95740 1.00236 -1.13571 3.12669 -1.05457 3.09054 1.06976 -1.26699 0.89695 2.95810 0.91776 3.08169 -1.14034 2.98257 -1.13668 0.92447 3.04978 0.94737 -1.06969 -1.13997 3.04081 1.02374 0.99118 -1.11122 -3.12829 3.02665 0.89815 -1.14116 -1.11925 3.03544 0.99612 0.90885 -1.21965 3.02422 -2.99262 1.16691 -0.86733 -0.89113 -3.01478 1.23416 1.13004 -0.99361 -3.02785 -3.11983 -0.98826 1.03255 -0.98615 1.14542 -3.11696 1.03300 -3.11861 -1.09780 1.03375 3.12799 -1.05392 -3.11923 -1.02498 1.07629 -1.08177 1.01247 3.11374 -3.13962 1.04676 -1.04235 1.01622 -1.08059 3.11348 -1.01238 -3.10919 1.08488 -0.00003 -0.00002 0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 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 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 -0.00001 0.00008 0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 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-0.00059 -0.00044 -0.00051 0.00051 0.00057 0.00057 0.00051 0.00057 0.00056 0.00057 0.00063 0.00062 -0.00055 -0.00058 -0.00060 -0.00066 -0.00069 -0.00070 -0.00066 -0.00069 -0.00070 -0.00037 -0.00039 -0.00035 -0.00031 -0.00033 -0.00030 -0.00031 -0.00033 -0.00029 0.00005 0.00009 0.00006 -0.00003 0.00001 -0.00001 -0.00008 -0.00004 -0.00006 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00015 -0.00005 0.00000 0.00002 0.00008 0.00006 -0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00006 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00023 0.00007 -0.00013 0.00005 0.00006 0.00005 -0.00003 0.00001 -0.00007 0.00013 0.00032 -0.00013 -0.00007 -0.00014 0.00013 -0.00013 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00012 -0.00002 -0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00006 0.00002 -0.00004 -0.00007 0.00002 0.00009 -0.00007 -0.00003 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0.00039 0.00032 0.00035 0.00039 0.00032 0.00027 0.00031 0.00024 -0.00118 -0.00110 -0.00119 -0.00114 -0.00106 -0.00115 -0.00140 -0.00132 -0.00142 0.00041 0.00045 0.00049 0.00030 0.00034 0.00038 0.00040 0.00044 0.00047 -0.00209 -0.00215 -0.00216 -0.00205 -0.00211 -0.00212 -0.00213 -0.00218 -0.00220 -0.00036 -0.00040 -0.00041 -0.00020 -0.00024 -0.00025 -0.00023 -0.00027 -0.00028 -0.00058 -0.00058 -0.00059 -0.00069 -0.00069 -0.00069 -0.00064 -0.00064 -0.00064 0.00022 0.00021 0.00024 0.00023 0.00023 0.00025 0.00025 0.00025 0.00027 2.82463 1.86893 2.76664 1.88849 2.93306 2.93431 2.93448 2.09947 2.91888 2.10413 2.91869 2.09044 2.09991 2.92262 2.10248 2.09251 2.10322 2.08488 2.92148 2.09452 2.09890 2.91798 2.09838 2.09075 2.91689 2.09568 2.09624 2.09052 2.08934 2.09175 2.08870 2.09064 2.09103 1.91393 1.83999 1.92836 1.95495 1.86057 1.96355 1.88213 1.86878 1.84786 1.91500 1.88789 2.02636 1.88938 1.89299 1.99571 1.90347 1.89023 1.90504 1.90209 1.86271 1.99211 1.88708 1.91437 1.88850 1.92021 1.85618 1.96909 1.93120 1.84588 1.91778 1.92242 1.87402 1.96664 1.91873 1.91366 1.90080 1.90482 1.85581 1.95808 1.91439 1.90603 1.91149 1.90581 1.86570 1.96971 1.90533 1.90569 1.91278 1.91205 1.85472 1.93279 1.94618 1.94015 1.88082 1.87876 1.88242 1.94497 1.93795 1.93819 1.88074 1.88098 1.87821 -3.07199 -0.87278 1.18920 0.79204 -1.36453 2.89456 -1.23480 2.91899 0.78619 0.96920 -1.16019 2.99019 3.00786 0.87846 -1.25434 -3.08073 1.06443 -0.95639 1.00327 -1.13476 3.12761 -1.05359 3.09157 1.07075 -1.26663 0.89734 2.95843 0.91811 3.08208 -1.14002 2.98284 -1.13637 0.92471 3.04860 0.94627 -1.07089 -1.14111 3.03975 1.02259 0.98978 -1.11254 -3.12970 3.02707 0.89861 -1.14067 -1.11895 3.03578 0.99650 0.90925 -1.21921 3.02470 -2.99471 1.16477 -0.86949 -0.89318 -3.01689 1.23204 1.12791 -0.99579 -3.03005 -3.12019 -0.98866 1.03214 -0.98636 1.14517 -3.11721 1.03277 -3.11888 -1.09808 1.03316 3.12741 -1.05451 -3.11991 -1.02567 1.07560 -1.08241 1.01183 3.11311 -3.13940 1.04697 -1.04212 1.01645 -1.08037 3.11373 -1.01213 -3.10895 1.08515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.006722 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.997813e-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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 27 7 34 4 5 7 13 6 14 9 15 16 8 17 18 19 20 10 21 22 11 23 24 12 25 26 28 29 30 31 32 33 1.4948 0.989 1.464 0.9993 1.5521 1.5528 1.5528 1.111 1.5446 1.1134 1.5445 1.1062 1.1112 1.5466 1.1126 1.1073 1.113 1.1033 1.546 1.1084 1.1107 1.5441 1.1104 1.1064 1.5435 1.109 1.1093 1.1063 1.1056 1.1069 1.1053 1.1063 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 7 4 4 4 5 5 7 1 1 1 3 3 6 3 3 3 9 9 15 4 4 4 8 8 17 2 2 2 3 3 19 6 6 6 10 10 21 5 5 5 11 11 23 8 8 8 12 12 25 9 9 9 28 28 29 10 10 10 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 34 5 7 13 7 13 13 3 6 14 6 14 14 9 15 16 15 16 16 8 17 18 17 18 18 3 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 109.6466 105.418 110.4904 112.0042 106.6009 112.5044 107.8403 107.0747 105.8756 109.7099 108.1586 116.1092 108.2553 108.4699 114.3442 109.0669 108.3023 109.1499 108.9822 106.7211 114.1436 108.1149 109.6807 108.2084 110.0211 106.3519 112.8154 110.6533 105.7603 109.8756 110.1499 107.3774 112.6797 109.9275 109.6506 108.9101 109.138 106.3305 112.1858 109.6928 109.2084 109.5208 109.1934 106.895 112.8541 109.1676 109.1879 109.5969 109.5513 106.2678 110.7383 111.507 111.1611 107.7649 107.6472 107.8564 111.4376 111.036 111.0492 107.7591 107.7723 107.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 27 27 27 34 34 34 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 1 1 1 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 8 8 8 25 25 25 26 26 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 6 14 3 19 20 1 6 14 1 6 14 1 6 14 9 15 16 9 15 16 9 15 16 2 19 20 2 19 20 2 19 20 8 17 18 8 17 18 8 17 18 11 23 24 11 23 24 11 23 24 10 21 22 10 21 22 10 21 22 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -176.0701 -50.0624 68.0796 45.3724 -78.1827 165.8393 -70.7114 167.2926 45.073 55.568 -66.4279 171.3525 172.372 50.3761 -71.8435 -176.5697 60.9279 -54.8547 57.4311 -65.0713 179.1461 -60.4225 177.075 61.2925 -72.593 51.3915 169.4868 52.5836 176.5681 -65.3366 170.8886 -65.1269 52.9683 174.7393 54.2804 -61.289 -65.3156 174.2254 58.6561 56.7907 -63.6683 -179.2376 173.4144 51.4604 -65.3838 -64.1282 173.9177 57.0735 52.0734 -69.8807 173.2751 -171.4648 66.8592 -49.6945 -51.0581 -172.7341 70.7122 64.7465 -56.9295 -173.4832 -178.7533 -56.6234 59.1605 -56.5024 65.6275 -178.5886 59.1867 -178.6834 -62.8995 59.2294 179.2206 -60.3852 -178.7185 -58.7273 61.6669 -61.981 58.0102 178.4044 -179.8867 59.9747 -59.7225 58.225 -61.9135 178.3892 -58.0051 -178.1437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,5,6,7,3,4,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s2s3;s6;s5;s8;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711130 0.000000 2.387160 2.482707 0.000000 1.449709 3.119690 1.546111 0.000000 2.901427 2.937319 1.539642 2.530555 0.000000 2.439429 3.828435 2.586011 1.536298 3.924714 0.000000 2.878693 1.429034 1.541609 2.561860 2.539979 3.106195 0.000000 3.792737 5.021274 3.239929 2.542239 4.546325 1.532058 3.982712 0.000000 4.395778 3.755646 2.552610 3.877443 1.534143 5.095731 3.195660 5.444523 0.000000 4.962320 6.047147 4.611301 3.905878 6.011297 2.534276 5.041391 1.535455 6.861917 0.000000 5.324765 4.808745 3.906779 5.030841 2.529828 6.394423 4.558407 6.777898 1.527253 8.247853 0.000000 6.279971 7.313414 5.609828 5.074709 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13224 0.85959 0.93261 0.91703 1.18243 1.00304 1.28853 0.43131 0.25044 0.49817 1.13225 0.85960 0.93873 0.88837 1.23902 1.04010 1.19189 0.46989 0.28269 0.39889 1.17431 0.81403 0.72512 0.57125 0.87468 0.89305 0.86155 0.03711 0.14294 -0.02158 1.17448 0.81396 0.74325 0.57488 0.87856 0.72541 0.93055 0.04541 -0.00921 0.18979 1.17427 0.81419 0.72260 0.62776 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-77.1590 -79.2770 -6.8187 1.6849 6.8222 -1.5378 1.8279 -0.2901 -6.8187 1.6849 6.8222 8.1935 -25.7627 -10.2137 10.6814 0.3907 -5.1094 9.5507 3.6746 -16.6125 -6.1591 -3523.4798 -775.0872 -418.5392 -46.8835 22.0025 -58.4068 84.8383 22.3706 59.6382 -745.7598 -665.3453 -218.5516 37.2393 12.2215 -37.4540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,5,6,7,3,4,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s2s3;s6;s5;s8;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.716938 0.000000 2.431618 2.513542 0.000000 1.494847 3.167202 1.552057 0.000000 3.012290 2.982791 1.552751 2.550908 0.000000 2.485512 4.002927 2.627679 1.544599 3.959524 0.000000 2.874886 1.464047 1.552849 2.574148 2.582279 3.211839 0.000000 3.888089 5.121519 3.236081 2.594604 4.527707 1.546598 4.002888 0.000000 4.427215 3.525245 2.602644 3.955505 1.544513 5.209650 3.100690 5.573101 0.000000 5.047497 6.302755 4.701257 3.961747 6.055574 2.574055 5.227585 1.545956 7.076358 0.000000 5.428737 4.732466 3.965392 5.106649 2.563385 6.486388 4.568280 6.842951 1.544115 8.376855 0.000000 6.407183 7.511106 5.679015 5.165400 6.936458 3.954152 6.286955 2.574112 7.782382 1.543539 9.030158 0.000000 3.380316 3.430148 1.110994 2.151391 2.168493 2.769893 2.158414 2.802448 2.833609 4.264859 4.216572 4.994798 0.000000 2.124091 4.082179 2.175161 1.113447 2.652629 2.171464 3.516348 2.806256 4.119010 4.193181 5.030968 5.239102 2.543761 0.000000 2.660599 2.691918 2.181067 2.787217 1.106237 4.291752 2.859955 5.155374 2.174915 6.636882 2.834586 7.670533 3.082690 2.941300 0.000000 3.386652 4.010298 2.174760 2.727439 1.111235 4.115301 3.525374 4.480659 2.176446 6.019199 2.738047 6.786587 2.487282 2.357793 1.779317 0.000000 2.663729 4.693891 3.551921 2.166152 4.713536 1.112567 4.147101 2.169128 6.087082 2.730993 7.260212 4.193488 3.802833 2.505001 4.879746 4.753627 0.000000 2.742678 3.624523 2.877609 2.182665 4.347435 1.107337 2.881925 2.188798 5.445398 2.865366 6.835244 4.281059 3.086243 3.091710 4.614130 4.747916 1.776991 0.000000 3.135534 2.128761 2.196643 2.756903 3.539691 2.814161 1.112984 3.575715 4.136896 4.558758 5.635952 5.666986 2.526740 3.810599 3.842974 4.354313 3.746871 2.164680 0.000000 3.926775 2.058650 2.192903 3.520869 2.877049 4.137060 1.103256 4.663430 2.808084 5.872972 4.295831 6.750768 2.445251 4.346494 3.306772 3.862712 5.143206 3.794744 1.785881 0.000000 4.277742 4.922972 2.978225 2.907223 4.299814 2.188373 3.608952 1.108376 5.078111 2.174652 6.422533 2.783814 2.254754 3.246717 5.080447 4.368561 3.090245 2.508212 3.202242 4.039693 0.000000 4.138522 5.657506 3.477414 2.772281 4.473744 2.186545 4.579355 1.110705 5.562585 2.179342 6.658082 2.809473 2.998185 2.525205 5.143504 4.154773 2.573618 3.102512 4.376695 5.213426 1.776082 0.000000 4.996865 4.134094 2.792604 4.221403 2.185044 5.258751 3.339623 5.320348 1.110419 6.772955 2.182474 7.285733 2.571907 4.362209 3.092494 2.576924 6.226167 5.502378 4.214349 2.867859 4.659678 5.298159 0.000000 4.565663 2.986903 2.890838 4.313928 2.175791 5.487009 2.796150 5.998491 1.106396 7.437725 2.175247 8.228297 3.264732 4.717580 2.481135 3.086951 6.391465 5.506424 3.856045 2.292439 5.455723 6.172191 1.780794 0.000000 5.189933 6.122750 4.905618 4.274135 6.382167 2.787654 5.096254 2.178456 7.336556 1.108994 8.734707 2.181889 4.547708 4.753908 6.906612 6.528130 3.004670 2.630040 4.243346 5.718128 2.537688 3.093246 7.056065 7.539236 0.000000 5.102085 6.747665 5.232945 4.200651 6.508233 2.808128 5.837309 2.178938 7.682901 1.109289 8.911550 2.181521 4.959153 4.306004 6.966594 6.391216 2.504091 3.226675 5.202282 6.608214 3.089536 2.524130 7.490473 8.078948 1.774715 0.000000 0.989008 3.579360 3.307846 2.051059 3.909692 2.599532 3.765827 4.048282 5.372570 5.001769 6.309877 6.427807 4.147443 2.445208 3.534188 4.121436 2.345563 2.925138 3.841516 4.846453 4.656098 4.261448 5.920892 5.549785 5.164983 4.843699 0.000000 5.296181 4.641997 4.304950 5.275785 2.819131 6.750031 4.811285 7.319664 2.194967 8.857412 1.106270 9.648898 4.797626 5.213614 2.641641 3.061533 7.420764 7.078049 5.915035 4.676312 7.018585 7.154988 3.106852 2.536650 9.188002 9.299294 6.134452 0.000000 6.413372 5.384390 4.795459 6.064117 3.529879 7.376444 5.202938 7.651688 2.204209 9.160504 1.105645 9.727968 4.932203 6.050911 3.835612 3.771636 8.213743 7.649162 6.254279 4.718438 7.115605 7.507191 2.533871 2.522298 9.474875 9.772531 7.325250 1.786805 0.000000 5.684439 5.463115 4.250800 5.212319 2.835003 6.578409 5.157991 6.786329 2.200817 8.318704 1.106923 8.869035 4.365826 4.904753 3.231474 2.552706 7.291565 7.088214 6.167201 4.993995 6.430026 6.426095 2.548242 3.104531 8.808397 8.804758 6.484512 1.786498 1.788374 0.000000 7.243917 8.372083 6.685770 6.097836 7.988423 4.770810 7.190652 3.537136 8.851180 2.202572 10.120755 1.105308 6.043789 6.205280 8.683984 7.859660 4.859693 4.984705 6.474805 7.669226 3.803144 3.822152 8.359304 9.256510 2.529415 2.527472 7.174430 10.725129 10.816388 9.971710 0.000000 6.677756 7.399900 5.571493 5.362596 6.828450 4.274029 6.069656 2.842660 7.474275 2.198284 8.756288 1.106337 4.749487 5.526148 7.655796 6.755858 4.758837 4.471424 5.459202 6.362006 2.598793 3.180510 6.858257 7.875056 2.547584 3.108298 6.851126 9.461296 9.351730 8.643068 1.786522 0.000000 6.607371 7.925812 5.860661 5.301474 6.943853 4.285984 6.705452 2.840977 7.813088 2.198603 8.930051 1.106540 5.144021 5.140676 7.707255 6.619246 4.456901 4.847711 6.236632 7.174918 3.140482 2.623487 7.303486 8.393119 3.108800 2.548950 6.609275 9.566498 9.651243 8.635396 1.786836 1.785876 0.000000 1.864779 0.999295 2.545004 2.695385 3.019121 3.589724 1.979883 4.895836 3.934351 6.056504 5.038310 7.368731 3.588850 3.574058 2.535343 3.890203 4.091386 3.328852 2.470991 2.856099 4.916207 5.369952 4.612626 3.614049 5.942516 6.347194 2.659673 4.842929 5.832531 5.639780 8.208939 7.405325 7.733891 0.000000 1.2539946 0.3719151 0.3301152 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= 162 162 162 162 162 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 6269 LenP2D= 20685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.91D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.604143326940 -543.701619728749 -0.097476401810 -543.959557951387 -0.257938222637 -543.965025054657 -0.005467103270 -543.968511628534 -0.003486573876 -543.968541646992 -0.000030018459 -543.968546446294 -0.000004799301 -543.968712746341 -0.000166300048 -543.968712830140 -0.000000083799 -543.968712938231 -0.000000108091 -543.968712963569 -0.000000025339 -543.968712964092 -0.000000000523 -543.968712964111 -0.000000000020 -543.968712964104 0.000000000008 -543.968712964 14 5.415281295725e+02 -2.808859866851e+03 9.527626750574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33501133e+00 3.90777159e-01 -8.57383565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020573768 -0.018329656 0.005214585 -0.017542731 -0.023144487 0.001030320 0.004830020 0.008825385 -0.004828293 0.006429687 0.004927101 0.002035232 -0.002564236 -0.002675887 0.001028878 -0.002488381 0.001844442 0.000271772 0.002845946 0.003373747 0.005722230 0.002720159 -0.001945437 0.001798593 -0.000959470 -0.001221150 0.002351543 0.000373802 0.000139478 0.000535506 -0.004635180 0.002357727 0.002120036 0.006381665 0.001326986 0.001804293 -0.003044845 -0.004934383 -0.001490228 0.003067960 0.006039103 0.004007797 0.001179633 0.003715354 0.000778683 0.001453663 0.002561768 -0.001760099 0.002210016 -0.000042931 -0.003830534 -0.000125161 0.001484318 -0.002082850 0.003311616 0.007283400 0.003091263 0.006376933 0.004691307 -0.001069819 0.000804612 -0.000207007 0.001179015 0.000540658 -0.000310958 -0.001603100 0.001768112 0.001224535 -0.000795392 -0.000316351 -0.000070758 -0.000650645 -0.001252378 0.000000052 0.000595735 -0.000457166 -0.000692530 -0.001304425 0.009036683 -0.007430207 -0.007178629 -0.002515609 -0.005441259 0.000517254 -0.004294744 0.005193195 0.002433737 0.001870784 0.001651124 -0.006801681 0.006218021 0.000132122 0.002014003 -0.003700332 0.004166474 0.003652955 -0.000325527 0.001392457 -0.006626161 0.003375911 0.004116574 -0.002161572 0.023144487 0.005239858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.975949417125 -543.976005006020 -0.000055588895 -543.976004689188 0.000000316832 -543.976339550835 -0.000334861647 -543.976339924559 -0.000000373723 -543.976339900319 0.000000024240 -543.976339940278 -0.000000039959 -543.976339940721 -0.000000000443 -543.976339940793 -0.000000000072 -543.976339940785 0.000000000008 -543.976339941 10 5.410820594981e+02 -2.791729222490e+03 9.444895561317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773942 -18.720300 -9.957356 -9.924118 -9.903313 -9.900925 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0.717567 0.743224 0.764298 0.812147 0.833682 0.853875 0.874724 0.886398 0.913600 0.939491 0.951562 0.956898 0.986546 0.989161 1.007276 1.015507 1.036951 1.057361 1.066561 1.076632 1.082704 1.092260 1.103412 1.118784 1.131276 1.138460 1.150850 1.175388 1.188452 1.211967 1.222274 1.247162 1.261608 1.285300 1.318410 1.375803 1.466541 1.519807 1.675550 1.762841 22.449437 22.517363 22.574165 22.589575 22.623811 22.648753 22.660592 22.677074 22.680112 22.703849 41.501631 41.537592 29.118696 29.118617 15.960253 15.959674 15.956638 15.958341 15.957265 15.958810 15.957659 15.958774 15.957494 15.957652 2.503210 2.539103 1.426793 1.380832 1.405332 1.432846 1.536169 1.467864 1.411703 1.297525 1.392180 1.373449 1.352793 0.954518 1.152670 1.014858 1.238032 1.357384 1.111410 1.124093 1.121131 1.140129 1.403613 1.330391 1.307003 1.318333 1.183588 1.325370 1.217337 1.481626 1.103013 1.326276 1.213012 1.378284 2.001408 2.193778 2.204100 1.506803 1.204708 1.271772 1.267014 1.204456 1.332813 1.222596 1.154781 1.136206 1.222443 1.153450 0.982216 1.053029 1.312567 1.269910 1.293879 1.070206 1.222008 1.075572 1.451906 0.926921 1.270528 1.325053 1.634269 1.421765 1.304229 1.391849 1.400908 1.248182 1.347100 1.456237 1.560633 1.249362 1.572899 1.572358 1.351491 1.440439 1.544540 1.329903 1.595139 1.658496 1.433074 1.558914 1.492069 2.029869 1.813900 2.057658 1.843778 2.027370 2.121510 2.223089 1.631331 2.501494 2.282648 2.331716 2.127919 2.216830 1.818050 1.980143 1.894487 2.090594 2.035241 2.351105 2.256938 2.186109 2.361894 2.627560 2.724428 3.065040 3.097949 3.098920 2.942184 3.063182 2.947041 2.985310 3.071383 3.018439 2.612532 2.647304 2.895481 2.929837 2.552097 2.631397 2.628194 2.681748 2.782975 2.709355 2.676502 2.665014 2.688452 2.773036 2.562356 2.734863 2.666967 2.712718 2.798222 2.923453 2.784618 2.825116 2.972385 3.038971 4.797657 4.707401 57.417361 57.414773 57.410049 57.405360 57.397993 57.395351 57.379217 57.377187 57.387514 57.378744 105.848795 105.850190 5.410820594981D+02 PT1715S 2018-01-28T21:37:20.000+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 H H H H H H H H H H H H H H H H H H H H H H -0.495392 -0.441424 -0.072455 -0.067080 -0.355263 -0.466098 -0.384507 -0.363591 -0.379596 -0.349743 -0.711982 -0.709656 0.178925 0.203623 0.227938 0.187866 0.187261 0.218774 0.177771 0.206255 0.205701 0.195119 0.187136 0.214108 0.202669 0.194923 0.344818 0.221498 0.216592 0.209273 0.221568 0.215420 0.214118 0.365429 0.00000 -9.90092 -9.90089 -9.89839 -9.88673 -9.87964 -9.87939 -9.87258 -0.93744 -0.89086 -0.74098 -0.71866 -0.68590 -0.65798 -0.60505 -0.59514 -0.56199 -0.52851 -0.51405 -0.49560 -0.47338 -0.42929 -0.41524 -0.40339 -0.39324 -0.39048 -0.37965 -0.36961 -0.35810 -0.35179 -0.34140 -0.33044 -0.32473 -0.31737 -0.30667 -0.30329 -0.29673 -0.28919 -0.28591 -0.27735 -0.27255 -0.26633 -0.24097 -0.22597 -0.18776 0.02784 0.07170 0.07626 0.08744 0.09329 0.09734 0.11121 0.11206 0.11623 0.12440 0.13504 0.14631 0.15379 0.15735 0.16169 0.16532 0.17174 0.17254 0.17997 0.18150 0.18646 0.19091 0.19409 0.20085 0.20677 0.21085 0.21641 0.22397 0.23078 0.23507 0.24020 0.25934 0.26965 0.27175 0.27660 0.28790 0.29545 0.31064 0.31710 0.32346 0.33081 0.34242 0.34514 0.35305 0.37044 0.38359 0.39894 0.40246 0.41245 0.42548 0.43825 0.44528 0.46142 0.47688 0.49452 0.50584 0.51232 0.52990 0.55131 0.55599 0.60061 0.61292 0.68356 0.71757 0.74322 0.76430 0.81215 0.83368 0.85387 0.87472 0.88640 0.91360 0.93949 0.95156 0.95690 0.98655 0.98916 1.00728 1.01551 1.03695 1.05736 1.06656 1.07663 1.08270 1.09226 1.10341 1.11878 1.13128 1.13846 1.15085 1.17539 1.18845 1.21197 1.22227 1.24716 1.26161 1.28530 1.31841 1.37580 1.46654 1.51981 1.67555 1.76284 22.44944 22.51736 22.57417 22.58957 22.62381 22.64875 22.66059 22.67707 22.68011 22.70385 41.50163 41.53759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77394 -18.72030 -9.95736 -9.92412 -9.90331 -9.90092 -9.90089 -9.89839 -9.88673 -9.87964 -9.87939 -9.87258 -0.93744 -0.89086 -0.74098 -0.71866 -0.68590 -0.65798 -0.60505 -0.59514 -0.56199 -0.52851 -0.51405 -0.49560 -0.47338 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85955 0.93548 0.93101 1.18842 0.98658 1.26953 0.45074 0.26578 0.49180 1.13233 0.85952 0.94320 0.90572 1.20144 1.03717 1.20585 0.45633 0.29093 0.41804 1.17433 0.81403 0.72428 0.58352 0.87245 0.88950 0.85890 0.04461 0.15271 -0.00653 1.17453 0.81396 0.74202 0.58818 0.87242 0.70618 0.93470 0.03493 -0.01133 0.17838 1.17430 0.81420 0.72300 0.62672 0.86326 0.91426 0.87729 0.06310 0.15729 0.13947 1.17429 0.81413 0.72222 0.64470 0.86458 0.87775 0.91957 0.07207 0.16202 0.19431 1.17441 0.81422 0.73766 0.63829 0.88592 0.79040 0.90454 0.17353 0.12357 0.13969 1.17431 0.81427 0.72488 0.61063 0.86706 0.86975 0.91644 0.07348 0.11476 0.19541 1.17429 0.81427 0.72325 0.61574 0.86672 0.89570 0.89305 0.07749 0.15265 0.16336 1.17431 0.81428 0.72413 0.61074 0.85588 0.87685 0.91746 0.07744 0.10405 0.19499 1.17426 0.81435 0.72446 0.69053 0.88547 0.91515 0.89791 0.17248 0.23164 0.19899 1.17426 0.81436 0.72455 0.68660 0.90809 0.87524 0.91735 0.21025 0.15489 0.22985 0.51403 0.29465 0.51698 0.29528 0.51090 0.25914 0.51407 0.31430 0.51245 0.30869 0.51221 0.26475 0.51725 0.30401 0.51885 0.26824 0.51427 0.28230 0.51275 0.29712 0.51457 0.30390 0.51458 0.24998 0.51387 0.28458 0.51401 0.29199 0.48592 0.16522 0.51063 0.27329 0.51149 0.27367 0.51128 0.28486 0.51111 0.26980 0.51061 0.27754 0.51075 0.27884 0.46851 0.16420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.511210 -0.450524 -0.107784 -0.033959 -0.352907 -0.445648 -0.382232 -0.360983 -0.376519 -0.350130 -0.705241 -0.695432 0.191320 0.187742 0.229966 0.171631 0.178859 0.223046 0.178734 0.212917 0.203426 0.190126 0.181524 0.235435 0.201549 0.193999 0.348862 0.216084 0.214843 0.203860 0.219088 0.211855 0.210405 0.367296 0.00000 1.42526448e+00 3.92916627e-01 -9.59171867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6227 0.9987 -2.4380 4.4794 -81.2001 -76.7576 -79.5938 -6.6171 2.7154 7.1925 -2.0163 2.4262 -0.4099 -6.6171 2.7154 7.1925 14.3034 -27.2788 -15.2020 10.4283 2.4440 -8.6174 12.2642 3.6990 -17.4953 -7.9751 -3644.5153 -769.3325 -435.0634 -51.2830 38.7490 -59.4858 90.3776 41.9502 72.5757 -769.2022 -697.8776 -213.2000 46.7648 17.0568 -38.8470 0 -543.9763399 4.114E-9 1.363E-5 -1.4990566,1.8038415,-0.3047849,-4.9196772,2.0187983,5.3474434 C01 [X(C10H22O2)] 1.4252645 0.3929166 -0.9591719 @ 0.000017581 0.000038360 -0.000018688 -0.000014175 0.000007826 0.000012267 0.000002419 -0.000006105 0.000017222 -0.000029565 -0.000053938 -0.000009673 0.000000185 -0.000002859 -0.000003445 -0.000011223 -0.000004225 -0.000002722 0.000018462 0.000023152 -0.000003181 -0.000022170 0.000003266 0.000004640 -0.000003295 -0.000009865 0.000017728 0.000005209 -0.000018133 0.000006382 -0.000014469 0.000009726 -0.000006755 0.000018771 0.000014876 0.000008180 -0.000008480 0.000004721 0.000007556 0.000013310 0.000016680 -0.000000172 0.000011697 0.000017522 0.000008822 0.000003529 0.000010753 0.000008237 0.000008496 0.000002973 -0.000005947 0.000007804 0.000004526 -0.000029408 -0.000021371 -0.000007172 -0.000000972 0.000000518 -0.000004040 0.000005065 0.000009482 0.000001569 -0.000007932 0.000004220 -0.000010727 0.000006876 0.000008772 -0.000004594 -0.000007047 0.000003327 0.000007741 -0.000014622 -0.000000571 0.000001323 -0.000005297 -0.000002974 0.000000521 0.000006155 -0.000020456 -0.000003964 0.000013774 0.000006205 0.000021136 0.000000390 0.000004788 -0.000005628 -0.000004930 -0.000006372 0.000003469 0.000014895 -0.000009005 0.000000229 0.000001444 0.000007791 -0.000013713 -0.000004832 0.000001836 -0.000003869 0.000018066 0.000009722 -0.000041536 -0.000032076 152.1058 AuxInfo=1/0/N:12,11,10,9,8,5,6,7,3,4,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s2s3;s6;s5;s8;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247118 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,5,6,7,3,4,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s2s3;s6;s5;s8;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11326.inp" -scrdir="/scratch/" chk=000247118-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 000247118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000075 0.074195 0.029681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.420218e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.1812582237 164 376 164 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,5,6,7,3,4,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s2s3;s6;s5;s8;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.716937 0.000000 2.431618 2.513542 0.000000 1.494847 3.167202 1.552057 0.000000 3.012291 2.982792 1.552752 2.550908 0.000000 2.485512 4.002927 2.627679 1.544599 3.959525 0.000000 2.874886 1.464048 1.552849 2.574148 2.582280 3.211839 0.000000 3.888089 5.121519 3.236081 2.594604 4.527707 1.546598 4.002888 0.000000 4.427214 3.525244 2.602643 3.955505 1.544512 5.209650 3.100690 5.573100 0.000000 5.047497 6.302754 4.701257 3.961746 6.055574 2.574055 5.227585 1.545956 7.076357 0.000000 5.428737 4.732466 3.965393 5.106649 2.563385 6.486389 4.568280 6.842951 1.544115 8.376855 0.000000 6.407183 7.511106 5.679015 5.165400 6.936459 3.954152 6.286955 2.574112 7.782382 1.543539 9.030159 0.000000 3.380316 3.430148 1.110994 2.151391 2.168494 2.769893 2.158414 2.802448 2.833610 4.264859 4.216573 4.994797 0.000000 2.124092 4.082179 2.175162 1.113447 2.652630 2.171464 3.516348 2.806256 4.119010 4.193180 5.030968 5.239102 2.543761 0.000000 2.660599 2.691917 2.181068 2.787217 1.106237 4.291752 2.859955 5.155373 2.174915 6.636881 2.834587 7.670534 3.082691 2.941301 0.000000 3.386652 4.010297 2.174760 2.727439 1.111234 4.115301 3.525373 4.480659 2.176445 6.019199 2.738047 6.786587 2.487283 2.357793 1.779317 0.000000 2.663729 4.693890 3.551920 2.166152 4.713536 1.112567 4.147100 2.169128 6.087081 2.730993 7.260212 4.193488 3.802833 2.505001 4.879746 4.753627 0.000000 2.742678 3.624524 2.877608 2.182665 4.347436 1.107337 2.881925 2.188797 5.445398 2.865366 6.835245 4.281058 3.086242 3.091711 4.614130 4.747916 1.776991 0.000000 3.135534 2.128762 2.196642 2.756902 3.539692 2.814161 1.112983 3.575715 4.136895 4.558757 5.635951 5.666985 2.526739 3.810599 3.842974 4.354312 3.746870 2.164680 0.000000 3.926775 2.058650 2.192902 3.520868 2.877049 4.137060 1.103256 4.663430 2.808083 5.872971 4.295830 6.750768 2.445251 4.346495 3.306771 3.862711 5.143205 3.794744 1.785881 0.000000 4.277742 4.922972 2.978224 2.907222 4.299815 2.188373 3.608952 1.108376 5.078111 2.174652 6.422533 2.783814 2.254753 3.246717 5.080446 4.368561 3.090245 2.508212 3.202241 4.039692 0.000000 4.138522 5.657506 3.477414 2.772281 4.473744 2.186545 4.579355 1.110704 5.562585 2.179341 6.658083 2.809473 2.998186 2.525205 5.143504 4.154773 2.573618 3.102512 4.376695 5.213426 1.776082 0.000000 4.996865 4.134095 2.792604 4.221403 2.185044 5.258751 3.339623 5.320348 1.110419 6.772955 2.182474 7.285733 2.571908 4.362209 3.092494 2.576924 6.226167 5.502379 4.214349 2.867859 4.659678 5.298159 0.000000 4.565664 2.986904 2.890839 4.313928 2.175792 5.487010 2.796151 5.998492 1.106396 7.437725 2.175247 8.228297 3.264733 4.717581 2.481135 3.086952 6.391465 5.506424 3.856046 2.292439 5.455724 6.172191 1.780795 0.000000 5.189933 6.122750 4.905618 4.274135 6.382167 2.787653 5.096254 2.178456 7.336555 1.108994 8.734707 2.181889 4.547707 4.753908 6.906612 6.528130 3.004671 2.630040 4.243345 5.718128 2.537688 3.093246 7.056065 7.539237 0.000000 5.102084 6.747665 5.232945 4.200651 6.508233 2.808128 5.837309 2.178939 7.682900 1.109290 8.911550 2.181522 4.959152 4.306004 6.966594 6.391216 2.504091 3.226675 5.202282 6.608214 3.089536 2.524130 7.490473 8.078948 1.774715 0.000000 0.989008 3.579359 3.307847 2.051059 3.909692 2.599532 3.765827 4.048282 5.372569 5.001769 6.309877 6.427807 4.147442 2.445208 3.534188 4.121436 2.345563 2.925139 3.841515 4.846452 4.656098 4.261448 5.920892 5.549786 5.164983 4.843698 0.000000 5.296181 4.641997 4.304950 5.275786 2.819131 6.750032 4.811285 7.319664 2.194967 8.857412 1.106270 9.648899 4.797627 5.213615 2.641641 3.061534 7.420764 7.078050 5.915035 4.676312 7.018586 7.154989 3.106853 2.536650 9.188003 9.299295 6.134452 0.000000 6.413372 5.384390 4.795459 6.064116 3.529878 7.376444 5.202937 7.651687 2.204209 9.160503 1.105644 9.727968 4.932203 6.050911 3.835611 3.771636 8.213743 7.649161 6.254278 4.718437 7.115605 7.507191 2.533871 2.522297 9.474874 9.772530 7.325250 1.786805 0.000000 5.684440 5.463115 4.250801 5.212319 2.835003 6.578409 5.157991 6.786329 2.200817 8.318704 1.106923 8.869036 4.365826 4.904754 3.231474 2.552706 7.291565 7.088214 6.167200 4.993995 6.430026 6.426095 2.548242 3.104531 8.808397 8.804758 6.484512 1.786498 1.788374 0.000000 7.243918 8.372084 6.685770 6.097837 7.988423 4.770810 7.190653 3.537136 8.851180 2.202573 10.120756 1.105308 6.043789 6.205280 8.683984 7.859661 4.859694 4.984705 6.474805 7.669226 3.803144 3.822152 8.359304 9.256510 2.529416 2.527473 7.174431 10.725130 10.816388 9.971710 0.000000 6.677756 7.399900 5.571493 5.362596 6.828450 4.274029 6.069656 2.842659 7.474275 2.198283 8.756288 1.106337 4.749486 5.526148 7.655796 6.755858 4.758837 4.471424 5.459201 6.362006 2.598793 3.180510 6.858257 7.875057 2.547583 3.108298 6.851125 9.461296 9.351730 8.643068 1.786522 0.000000 6.607370 7.925812 5.860660 5.301474 6.943853 4.285983 6.705452 2.840977 7.813087 2.198603 8.930051 1.106541 5.144020 5.140676 7.707255 6.619246 4.456901 4.847711 6.236632 7.174918 3.140482 2.623487 7.303486 8.393119 3.108800 2.548950 6.609275 9.566498 9.651242 8.635395 1.786836 1.785876 0.000000 1.864779 0.999295 2.545003 2.695385 3.019121 3.589724 1.979883 4.895836 3.934349 6.056504 5.038309 7.368731 3.588849 3.574058 2.535342 3.890202 4.091386 3.328853 2.470991 2.856099 4.916207 5.369952 4.612626 3.614049 5.942516 6.347193 2.659673 4.842928 5.832530 5.639780 8.208940 7.405325 7.733891 0.000000 C10H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,5,6,7,3,4,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s2s3;s6;s5;s8;s9;s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2539947 0.3719151 0.3301152 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 6269 LenP2D= 20685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.91D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.629677827104 -543.720001037098 -0.090323209995 -543.965028230860 -0.245027193762 -543.972602283838 -0.007574052978 -543.976458196476 -0.003855912638 -543.976490948863 -0.000032752387 -543.976496192715 -0.000005243852 -543.976358481187 0.000137711529 -543.976358698521 -0.000000217334 -543.976358708247 -0.000000009726 -543.976358759686 -0.000000051438 -543.976358760828 -0.000000001143 -543.976358760883 -0.000000000055 -543.976358760887 -0.000000000005 -543.976358761 14 5.410819621623e+02 -2.791729149171e+03 9.444895700240e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 939524096 MDV= 847885328 LenX= 847885328 LenY= 847857991 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793027. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.63D-15 1.00D-09 XBig12= 9.73D+01 1.69D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.63D-15 1.00D-09 XBig12= 8.56D+00 3.69D-01. 102 vectors produced by pass 2 Test12= 5.63D-15 1.00D-09 XBig12= 1.76D-02 1.22D-02. 102 vectors produced by pass 3 Test12= 5.63D-15 1.00D-09 XBig12= 1.90D-06 1.01D-04. 37 vectors produced by pass 4 Test12= 5.63D-15 1.00D-09 XBig12= 6.29D-11 1.18D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.00D-09 XBig12= 4.68D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.200 -1.091 109.799 0.727 -2.587 102.089 178.174 4.713 176.487 4.029 -4.560 170.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1511.400S 2018-01-28T21:43:47.000+01:00 -18.77394 -18.72026 -9.95737 -9.92410 -9.90333 -9.90094 -9.90089 -9.89840 -9.88673 -9.87965 -9.87940 -9.87258 -0.93743 -0.89084 -0.74099 -0.71866 -0.68591 -0.65799 -0.60505 -0.59514 -0.56200 -0.52851 -0.51406 -0.49560 -0.47339 -0.42929 -0.41523 -0.40339 -0.39325 -0.39048 -0.37965 -0.36961 -0.35811 -0.35179 -0.34140 -0.33045 -0.32473 -0.31737 -0.30668 -0.30329 -0.29673 -0.28918 -0.28591 -0.27735 -0.27255 -0.26634 -0.24096 -0.22596 -0.18774 0.02783 0.07170 0.07624 0.08745 0.09329 0.09734 0.11120 0.11206 0.11621 0.12439 0.13504 0.14631 0.15378 0.15735 0.16169 0.16532 0.17174 0.17254 0.17997 0.18150 0.18646 0.19090 0.19408 0.20085 0.20677 0.21086 0.21641 0.22399 0.23078 0.23507 0.24020 0.25934 0.26965 0.27174 0.27659 0.28790 0.29545 0.31064 0.31708 0.32346 0.33080 0.34240 0.34513 0.35307 0.37045 0.38356 0.39895 0.40249 0.41244 0.42549 0.43824 0.44533 0.46141 0.47687 0.49450 0.50580 0.51231 0.52989 0.55130 0.55599 0.60061 0.61292 0.68356 0.71756 0.74326 0.76429 0.81213 0.83367 0.85387 0.87471 0.88639 0.91359 0.93951 0.95156 0.95691 0.98654 0.98915 1.00728 1.01551 1.03696 1.05737 1.06656 1.07664 1.08270 1.09226 1.10341 1.11880 1.13128 1.13847 1.15085 1.17538 1.18846 1.21198 1.22228 1.24716 1.26161 1.28532 1.31843 1.37579 1.46653 1.51981 1.67553 1.76284 22.44943 22.51736 22.57416 22.58957 22.62381 22.64875 22.66059 22.67706 22.68010 22.70385 41.50164 41.53764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.511190 -0.450627 -0.107656 -0.034586 -0.352739 -0.445522 -0.381941 -0.361175 -0.376559 -0.350173 -0.705363 -0.695357 0.191339 0.187926 0.229932 0.171635 0.178879 0.223054 0.178711 0.212848 0.203465 0.190210 0.181548 0.235428 0.201575 0.194021 0.348860 0.216120 0.214865 0.203889 0.219076 0.211845 0.210389 0.367273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.162329 -0.083354 0.083683 0.153341 0.048828 -0.043589 0.009618 0.032500 0.040416 0.045423 -0.070490 -0.054047 0.00000 -1.46153969e+00 -5.15225598e-01 -8.39106431e-01 1.36199708e+02 -1.09100642e+00 1.09799145e+02 7.27295798e-01 -2.58682090e+00 1.02089224e+02 -12.1498 -8.7710 0.0001 0.0005 0.0007 11.9086 20.2229 44.8092 56.2899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2448 44.7437 56.1679 68.6506 80.8266 103.1024 129.6625 157.1324 180.0532 226.8524 235.2826 237.1280 251.5146 277.9605 298.7785 308.8141 320.0992 361.4544 455.4353 488.5257 536.6125 615.2695 672.4427 726.9841 744.9595 755.7012 805.6370 857.0701 880.4687 890.7824 905.3391 925.2603 949.5682 982.3097 1002.6510 1036.4075 1049.4404 1063.6767 1078.5632 1080.2223 1087.9707 1114.3547 1126.6122 1155.2501 1177.8351 1199.1716 1210.9497 1224.8902 1250.6572 1263.2534 1270.0828 1283.2507 1293.1928 1302.2028 1309.6015 1323.5330 1339.6922 1354.0243 1356.8133 1362.0201 1385.9500 1388.9654 1389.8270 1423.6381 1456.2647 1458.5806 1466.2577 1471.9848 1475.6547 1477.3774 1477.8068 1484.6519 1486.5981 1492.1543 2932.7789 2936.6207 2948.4452 2957.3016 2957.9243 2964.0123 2968.5406 2970.1814 2973.0713 2973.2066 3000.5760 3019.4794 3022.7137 3040.5973 3045.8041 3058.3335 3069.0272 3069.1612 3070.7977 3073.9119 3415.4136 3577.0173 3.1163 2.7943 1.7557 2.8608 2.0886 2.8312 3.1737 2.3419 3.0228 1.1742 1.4369 1.7612 2.9556 1.5557 2.2432 2.4180 3.4105 3.2155 3.6841 2.8881 2.3168 1.2114 1.8222 1.1806 1.4273 1.5615 1.4502 1.9116 1.7195 1.8699 1.9070 1.8667 1.5087 2.6448 2.5989 2.5901 2.5787 1.6546 2.2831 2.0436 1.8033 2.1305 1.8984 2.0380 1.1803 1.2705 1.3861 1.4864 1.2579 1.2184 1.2202 1.2215 1.0790 1.2178 1.2009 1.4206 1.4322 1.5705 1.4644 1.4240 1.5329 1.2171 1.2271 1.1886 1.0795 1.0801 1.0706 1.0643 1.0614 1.0449 1.0481 1.0673 1.0807 1.0839 1.0713 1.0828 1.0661 1.0653 1.0608 1.0648 1.0612 1.0387 1.0370 1.0769 1.0950 1.0978 1.0922 1.1013 1.0987 1.0905 1.1002 1.1006 1.0999 1.0992 1.0652 1.0663 0.0003 0.0033 0.0033 0.0079 0.0080 0.0177 0.0314 0.0341 0.0577 0.0356 0.0469 0.0583 0.1102 0.0708 0.1180 0.1359 0.2059 0.2475 0.4502 0.4061 0.3931 0.2702 0.4855 0.3676 0.4667 0.5254 0.5546 0.8273 0.7854 0.8742 0.9209 0.9416 0.8015 1.5037 1.5394 1.6392 1.6733 1.1030 1.5649 1.4050 1.2577 1.5588 1.4197 1.6025 0.9648 1.0764 1.1975 1.3139 1.1592 1.1456 1.1597 1.1851 1.0631 1.2167 1.2135 1.4662 1.5145 1.6965 1.5884 1.5564 1.7349 1.3834 1.3966 1.4194 1.3488 1.3538 1.3561 1.3587 1.3617 1.3437 1.3486 1.3861 1.4072 1.4220 5.4290 5.5018 5.4605 5.4893 5.4684 5.5117 5.5100 5.3987 5.4004 5.6090 5.8085 5.8970 5.8797 5.9990 6.0053 6.0094 6.1056 6.1085 6.1111 6.1196 7.3211 8.0381 1.1777 0.1124 0.6698 1.9233 0.8521 0.5536 0.6027 1.4002 3.3014 0.0838 0.9246 0.1654 15.1386 80.6815 33.8555 2.8365 3.3939 2.5452 4.9639 4.3924 4.4363 131.6724 31.7995 11.9492 7.3099 11.8811 2.3018 5.0608 6.1130 6.3068 6.7439 14.3089 15.6359 78.8465 4.3512 2.5974 14.9698 21.9797 0.3836 0.2946 10.5754 34.1888 8.8091 3.9405 52.6926 13.4393 1.5674 0.4301 4.6852 4.9060 0.6079 5.5246 0.6744 0.6356 1.6963 0.3699 14.7331 1.3223 2.7859 1.9087 17.2981 11.1479 8.4231 94.4550 2.7200 3.1879 0.5768 4.8642 6.0347 12.8483 8.5779 14.0773 11.3829 12.3185 79.3077 46.2110 27.0547 25.0763 7.4715 58.5933 72.4069 29.6016 23.9551 61.6832 6.5450 2.5074 3.6542 65.9515 11.4535 46.2072 40.2552 128.2435 61.3100 50.9411 102.2273 5.0428 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.04 0.06 0.20 0.03 -0.12 0.00 0.05 0.06 -0.03 0.03 0.07 -0.06 -0.05 0.02 -0.03 -0.01 0.09 0.11 0.12 -0.01 -0.03 -0.03 -0.05 -0.01 0.04 0.03 -0.02 -0.06 0.02 -0.07 -0.07 0.01 -0.02 -0.09 -0.15 -0.02 0.10 0.15 -0.03 0.03 0.07 -0.07 -0.11 -0.12 -0.14 -0.15 0.11 -0.02 0.08 0.16 -0.03 -0.11 0.16 0.15 0.23 -0.01 0.08 0.14 0.02 -0.01 -0.14 -0.14 -0.05 0.08 -0.14 0.02 0.10 0.17 0.06 0.13 -0.07 0.00 -0.18 0.12 -0.03 0.07 0.10 -0.07 0.02 0.05 -0.09 -0.14 -0.12 -0.04 -0.02 0.02 -0.14 -0.16 0.11 -0.02 -0.11 -0.10 -0.01 -0.22 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