Gaussian 09 GINC-KIMIK2065 CBGUSER 000229301 EM64L-G09RevD.01 5-Jan-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:16,7,8,14,15,12,5,6,11,13,10,9,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s2s4;s3;s10;s10;s11;s12;s13s14;s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s1;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1556.inp" -scrdir="/scratch/" chk=000229301.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 000229301 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 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 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 16 9 28 9 4 10 25 5 6 9 7 17 18 8 19 20 8 21 22 23 24 11 12 13 26 14 27 15 16 15 29 30 31 32 33 1.3772 0.9948 1.2065 1.4773 1.4211 1.0223 1.5472 1.5547 1.55 1.5373 1.1062 1.1066 1.5344 1.1071 1.1049 1.5401 1.1039 1.104 1.1056 1.1027 1.4065 1.414 1.3994 1.0902 1.3943 1.0847 1.4055 1.4953 1.3959 1.0904 1.0853 1.0976 1.1 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 10 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 13 13 13 31 31 32 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 10 25 25 5 6 9 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 4 4 11 12 12 13 26 26 14 27 27 15 16 16 15 29 29 14 30 30 31 32 33 32 33 33 112.3746 123.6824 113.7513 115.0203 116.0655 110.7712 104.8321 105.3924 112.2094 107.3637 107.0467 110.2791 111.7084 110.8477 111.4708 105.546 105.6633 111.764 110.7421 112.0299 110.4634 106.2597 107.6185 110.5479 110.9217 110.9264 110.756 106.1083 106.829 110.5132 111.2609 110.6106 111.5333 106.1522 119.2231 112.1167 128.6583 122.2271 117.5305 120.1188 119.7353 120.413 119.8237 119.2467 120.8666 119.8838 120.2163 120.216 119.5667 121.0021 119.3728 119.6246 119.6779 120.1631 120.1581 112.8407 110.8056 111.4886 107.0526 107.1806 107.1817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 28 28 10 10 10 25 25 25 4 4 25 25 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 16 16 11 11 11 15 15 15 12 12 29 29 1 1 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 9 9 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 2 4 5 6 9 5 6 9 11 12 11 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 13 26 13 26 14 27 14 27 15 16 15 16 15 29 15 29 14 30 14 30 31 32 33 31 32 33 13 30 13 30 3.0493 -177.4155 32.1768 152.2795 -92.2134 -115.8796 4.223 119.7302 31.9575 -152.084 179.6528 -4.3888 143.6068 22.9342 -94.1074 20.6407 -100.0319 142.9265 -95.8945 143.4329 26.3913 -154.0002 83.8995 -34.367 -27.712 -149.8123 91.9212 92.0804 -30.0199 -148.2864 95.5026 -85.0169 -31.302 148.1785 -146.6461 32.8344 -5.8115 -127.0933 115.4861 114.4989 -6.7829 -124.2035 -128.2457 110.4725 -6.9481 24.3091 -96.0775 146.2578 146.2384 25.8518 -91.8129 -95.5076 144.1058 26.4411 -11.5597 108.7645 -133.3367 109.485 -130.1907 -12.292 -132.9609 -12.6366 105.2621 175.9152 -2.1571 0.0587 -178.0137 -175.836 3.5433 0.2116 179.5909 0.0266 -179.6057 178.1105 -1.5219 -0.5759 179.6794 -179.9613 0.2939 -0.3827 179.9634 179.252 -0.4018 -7.0484 112.981 -127.7307 173.3169 -66.6538 52.6346 0.6632 -179.683 -179.5927 0.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7910 LenP2D= 26412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.44D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00124 0.00399 0.00451 0.00584 0.00778 0.01542 0.01569 0.01927 0.01976 0.02009 0.02036 0.02054 0.02072 0.02087 0.02146 0.02166 0.02247 0.02614 0.03948 0.04047 0.04266 0.04916 0.05081 0.05245 0.05507 0.05586 0.05923 0.06532 0.07045 0.07148 0.07156 0.07194 0.07255 0.07265 0.08100 0.09116 0.09532 0.11267 0.13366 0.15409 0.15690 0.15845 0.15982 0.15997 0.16001 0.16005 0.16007 0.16093 0.18491 0.20701 0.22022 0.22914 0.23465 0.23595 0.23965 0.24951 0.25888 0.26060 0.26475 0.27927 0.28196 0.29126 0.30751 0.32799 0.32942 0.32989 0.33065 0.33145 0.33245 0.33251 0.33348 0.33456 0.33684 0.33787 0.33933 0.34221 0.34781 0.35340 0.35394 0.35480 0.38990 0.41127 0.41904 0.44177 0.44494 0.45832 0.46027 0.47118 0.47736 0.48783 0.53371 0.90714 RFO step: Lambda=-2.66698253D-08. 1 2 0.00096518 0.00000087 0.00000097 0.00000065 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 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.65153 1.88378 2.36137 2.77494 2.66137 1.93007 2.94539 2.95348 2.93941 2.94586 2.08855 2.07831 2.92525 2.08620 2.09313 2.96055 2.08688 2.08486 2.08913 2.08566 2.69212 2.69265 2.67427 2.06691 2.65985 2.07411 2.68014 2.87427 2.67065 2.07168 2.07152 2.08584 2.09179 2.08973 1.89789 2.21013 2.00434 2.01357 2.00902 1.90541 1.90740 1.77322 1.99235 1.86507 1.84862 1.85542 1.98200 1.94097 1.95146 1.88385 1.82698 1.95771 1.86662 1.98438 1.92721 1.89709 1.85319 1.93028 1.93172 1.94794 1.92892 1.87278 1.83742 1.92369 1.94621 1.92776 1.96242 1.86736 2.11885 1.98829 2.17604 2.14887 2.06465 2.06955 2.11461 2.09861 2.06995 2.09806 2.08819 2.09693 2.08502 2.09808 2.10003 2.10975 2.08118 2.09226 2.08935 2.09382 2.10001 1.94886 1.93938 1.94160 1.87912 1.88296 1.86848 0.01876 -3.12366 1.18699 -3.11607 -1.08186 -2.32411 -0.34398 1.69023 -0.11642 3.04178 -2.88683 0.27138 2.66900 0.60277 -1.46599 0.61298 -1.45326 2.76117 -1.38746 2.82950 0.76074 -2.83724 1.28638 -0.79194 -0.70787 -2.86744 1.33743 1.38500 -0.77457 -2.85289 2.15889 -0.98355 -0.11899 3.02175 -2.06465 1.07609 -0.29471 -2.41081 1.79926 1.71382 -0.40229 -2.47540 -2.46209 1.70498 -0.36813 0.53470 -1.54431 2.66755 2.67705 0.59805 -1.47328 -1.46854 2.73564 0.66431 -0.14782 1.92847 -2.27016 1.95691 -2.24998 -0.16544 -2.24360 -0.16731 1.91724 -3.11638 0.03210 0.00855 -3.12615 3.11933 -0.01892 -0.00642 3.13852 -0.00263 -3.13259 3.13218 0.00222 -0.00158 -3.14048 3.13664 -0.00225 -0.00549 3.13990 3.12446 -0.01334 -0.14359 1.95477 -2.24838 3.00974 -1.17508 0.90495 0.00763 -3.13777 -3.13668 0.00111 0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -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 0.00000 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 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00011 0.00001 0.00001 -0.00001 -0.00002 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-0.00094 0.00085 0.00087 0.00082 0.00089 0.00091 0.00087 0.00057 0.00059 0.00055 0.00033 0.00033 0.00042 0.00032 0.00033 0.00041 0.00041 0.00042 0.00050 -0.00023 -0.00017 -0.00007 -0.00002 -0.00020 -0.00014 -0.00174 -0.00195 -0.00191 -0.00183 -0.00204 -0.00200 -0.00175 -0.00196 -0.00191 -0.00140 -0.00151 -0.00149 -0.00130 -0.00141 -0.00139 -0.00140 -0.00152 -0.00149 0.00193 0.00208 0.00206 0.00210 0.00225 0.00223 0.00218 0.00233 0.00231 -0.00021 -0.00009 0.00007 0.00020 0.00016 0.00012 -0.00011 -0.00015 0.00005 0.00016 -0.00008 0.00003 0.00002 0.00004 0.00006 0.00008 -0.00014 -0.00005 -0.00025 -0.00016 -0.00197 -0.00204 -0.00203 -0.00186 -0.00193 -0.00192 0.00010 0.00001 0.00008 0.00000 2.65163 1.88374 2.36132 2.77506 2.66137 1.93009 2.94537 2.95343 2.93927 2.94576 2.08856 2.07832 2.92534 2.08620 2.09312 2.96061 2.08687 2.08488 2.08909 2.08566 2.69211 2.69267 2.67426 2.06691 2.65985 2.07412 2.68014 2.87427 2.67066 2.07168 2.07151 2.08584 2.09181 2.08971 1.89790 2.21035 2.00440 2.01357 2.00905 1.90538 1.90721 1.77319 1.99234 1.86537 1.84847 1.85539 1.98207 1.94103 1.95149 1.88388 1.82714 1.95776 1.86653 1.98426 1.92725 1.89705 1.85317 1.93036 1.93154 1.94809 1.92887 1.87279 1.83755 1.92375 1.94607 1.92777 1.96234 1.86738 2.11889 1.98803 2.17626 2.14888 2.06463 2.06957 2.11460 2.09851 2.07006 2.09804 2.08821 2.09692 2.08502 2.09808 2.10003 2.10974 2.08118 2.09226 2.08935 2.09381 2.10001 1.94887 1.93935 1.94162 1.87908 1.88299 1.86849 0.01896 -3.12340 1.18649 -3.11661 -1.08217 -2.32371 -0.34363 1.69080 -0.11618 3.04174 -2.88749 0.27043 2.66985 0.60364 -1.46516 0.61387 -1.45234 2.76204 -1.38689 2.83009 0.76128 -2.83691 1.28671 -0.79152 -0.70755 -2.86711 1.33784 1.38541 -0.77415 -2.85239 2.15866 -0.98373 -0.11906 3.02174 -2.06485 1.07595 -0.29645 -2.41277 1.79735 1.71199 -0.40433 -2.47740 -2.46384 1.70303 -0.37004 0.53330 -1.54582 2.66606 2.67576 0.59663 -1.47467 -1.46994 2.73412 0.66281 -0.14589 1.93055 -2.26811 1.95901 -2.24774 -0.16321 -2.24142 -0.16498 1.91955 -3.11660 0.03201 0.00862 -3.12596 3.11949 -0.01879 -0.00653 3.13838 -0.00258 -3.13243 3.13211 0.00226 -0.00156 -3.14044 3.13671 -0.00217 -0.00562 3.13985 3.12421 -0.01350 -0.14557 1.95273 -2.25041 3.00787 -1.17701 0.90303 0.00773 -3.13776 -3.13660 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.005221 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.734875e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 16 9 28 9 4 10 25 5 6 9 7 17 18 8 19 20 8 21 22 23 24 11 12 13 26 14 27 15 16 15 29 30 31 32 33 1.4031 0.9969 1.2496 1.4684 1.4083 1.0213 1.5586 1.5629 1.5555 1.5589 1.1052 1.0998 1.548 1.104 1.1076 1.5667 1.1043 1.1033 1.1055 1.1037 1.4246 1.4249 1.4152 1.0938 1.4075 1.0976 1.4183 1.521 1.4132 1.0963 1.0962 1.1038 1.1069 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 10 3 3 3 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 13 13 13 31 31 32 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 28 10 25 25 5 6 9 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 4 4 11 12 12 13 26 26 14 27 27 15 16 16 15 29 29 14 30 30 31 32 33 32 33 33 108.7411 126.6314 114.8401 115.3689 115.1086 109.1718 109.2862 101.5983 114.1534 106.8608 105.9181 106.3077 113.5601 111.2095 111.8102 107.9369 104.678 112.1688 106.9493 113.6965 110.421 108.6952 106.1798 110.597 110.6793 111.609 110.5192 107.3023 105.2764 110.2196 111.5096 110.4524 112.4382 106.9918 121.4011 113.9207 124.6782 123.1213 118.2956 118.5765 121.158 120.2415 118.5994 120.2098 119.6448 120.1451 119.4626 120.211 120.3231 120.8798 119.2426 119.8775 119.7107 119.9672 120.3217 111.6613 111.1183 111.2456 107.6659 107.8859 107.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 28 28 10 10 10 25 25 25 4 4 25 25 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 12 12 3 3 11 11 10 10 26 26 10 10 27 27 11 11 16 16 11 11 11 15 15 15 12 12 29 1 1 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 9 9 4 4 4 4 4 4 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 2 4 5 6 9 5 6 9 11 12 11 12 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 13 26 13 26 14 27 14 27 15 16 15 16 15 29 15 29 14 30 14 30 31 32 33 31 32 33 13 30 13 1.0747 -178.9724 68.0094 -178.5375 -61.9861 -133.1617 -19.7086 96.8428 -6.6706 174.2814 -165.4034 15.5487 152.9225 34.5362 -83.995 35.1209 -83.2654 158.2034 -79.4954 162.1182 43.5871 -162.5616 73.7042 -45.3748 -40.5579 -164.292 76.6289 79.3545 -44.3796 -163.4586 123.6954 -56.3535 -6.8174 173.1337 -118.2956 61.6555 -16.8855 -138.1295 103.0899 98.1945 -23.0495 -141.8301 -141.0676 97.6883 -21.0922 30.6359 -88.4823 152.8392 153.3838 34.2656 -84.4129 -84.1414 156.7404 38.062 -8.4694 110.4935 -130.0708 112.1225 -128.9146 -9.4789 -128.5489 -9.586 109.8497 -178.5556 1.8391 0.4899 -179.1154 178.7242 -1.0838 -0.3678 179.8241 -0.1509 -179.4842 179.4608 0.1274 -0.0906 -179.936 179.7165 -0.1289 -0.3143 179.903 179.0182 -0.7644 -8.2273 112.0001 -128.8225 172.4452 -67.3274 51.8499 0.437 -179.7811 -179.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,7,8,14,15,12,5,6,11,13,10,9,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s2s4;s3;s10;s10;s11;s12;s13s14;s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s1;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230464 0.000000 3.162726 3.144141 0.000000 2.430317 2.488881 1.477320 0.000000 2.756204 3.684638 2.566154 1.547238 0.000000 3.661406 2.898274 2.495738 1.554722 2.467407 0.000000 3.713541 4.229332 3.750773 2.480296 1.537318 2.468714 0.000000 4.063093 3.708858 3.738119 2.461615 2.483661 1.534368 1.540115 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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 1.13229 0.85945 0.94690 0.88020 1.24980 0.99610 1.22564 0.49154 0.21293 0.45196 1.13244 0.85922 0.97404 0.82655 1.04771 1.29572 1.07081 0.31496 0.42684 0.24913 1.15915 0.83110 0.81261 0.78764 0.92461 1.05914 1.11737 0.09921 0.30387 0.37280 1.17440 0.81390 0.73527 0.52243 0.82623 0.84958 0.87894 -0.02726 0.02482 -0.04116 1.17425 0.81417 0.72174 0.64886 0.89879 0.94745 0.83260 0.12497 0.22622 0.08647 1.17428 0.81415 0.72160 0.66558 0.86297 0.88948 0.91713 0.14483 0.18666 0.19113 1.17428 0.81422 0.72311 0.62081 0.85506 0.91608 0.89601 0.09343 0.22977 0.14608 1.17428 0.81425 0.72491 0.60610 0.89820 0.92328 0.84530 0.14643 0.24007 0.07340 1.17464 0.81380 0.81183 0.22172 0.75134 0.87794 0.81810 0.14391 0.09580 0.12150 1.17441 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14.9877 10.6409 9.1198 -17.2316 -1.5241 -3477.9980 -838.1141 -733.6563 100.9224 -8.9771 155.6683 38.8710 -3.0971 20.6425 -723.5473 -766.8703 -270.5883 -31.0925 -8.7707 17.5542 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:16,7,8,14,15,12,5,6,11,13,10,9,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s2s4;s3;s10;s10;s11;s12;s13s14;s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s1;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314584 0.000000 3.513920 2.994857 0.000000 2.481564 2.488517 1.468433 0.000000 2.770342 3.796692 2.555000 1.558633 0.000000 3.513644 3.038222 2.471111 1.562915 2.418998 0.000000 3.208075 4.301439 3.791226 2.488417 1.558882 2.475593 0.000000 3.543506 3.792913 3.750996 2.462719 2.499117 1.547973 1.566654 0.000000 1.403132 1.249583 2.466696 1.555467 2.613972 2.504482 3.219342 3.070026 0.000000 3.885627 3.607161 1.408336 2.570519 3.300948 3.841351 4.760226 5.000675 3.136970 0.000000 3.482157 3.921771 2.491081 3.066064 3.357898 4.581577 4.850325 5.426408 3.264417 1.424608 0.000000 5.241105 4.602862 2.432317 3.829635 4.621109 4.862971 6.063183 6.180669 4.392978 1.424887 2.449846 0.000000 4.622072 5.079399 3.778517 4.480135 4.678185 5.985862 6.175513 6.832806 4.558299 2.473541 1.415163 2.838686 0.000000 6.047712 5.609523 3.725209 5.020824 5.642697 6.191850 7.157221 7.434930 5.411643 2.455550 2.814771 1.407530 2.448585 0.000000 5.803429 5.822760 4.257279 5.293205 5.676503 6.674236 7.215610 7.724903 5.491626 2.849882 2.447152 2.453625 1.418266 1.413250 0.000000 4.964275 5.898028 5.037039 5.437768 5.367544 6.996673 6.745734 7.604756 5.303085 3.864060 2.546037 4.359618 1.521000 3.845207 2.550125 0.000000 3.814260 4.601053 2.603825 2.149008 1.105211 2.802604 2.213193 3.082974 3.504618 3.278476 3.517755 4.408391 4.740087 5.423290 5.569715 5.547057 0.000000 2.488716 4.048316 3.061908 2.238130 1.099792 3.402039 2.216665 3.387621 2.810618 3.379408 2.963702 4.752662 4.139335 5.551908 5.312280 4.566501 1.783174 0.000000 3.842699 2.690791 2.869366 2.227908 3.411569 1.103971 3.437863 2.233512 2.644566 4.207461 5.057204 5.077627 6.422443 6.426332 7.010530 7.489778 3.850073 4.297518 0.000000 4.450685 3.967093 2.566983 2.163076 2.746255 1.107635 2.924158 2.195352 3.438583 3.939634 4.862671 4.763436 6.216694 6.127648 6.754145 7.336479 2.678352 3.816592 1.797082 0.000000 4.259663 5.365790 4.477580 3.356000 2.204743 3.179447 1.104330 2.224464 4.284185 5.423461 5.536776 6.649987 6.804140 7.727517 7.803875 7.353436 2.383173 2.818562 4.196642 3.297927 0.000000 2.908506 4.440797 4.494976 3.107727 2.204992 3.285723 1.103263 2.209818 3.359375 5.317375 5.156275 6.696924 6.411291 7.695086 7.584230 6.761090 3.051864 2.386888 4.094339 3.924637 1.778047 0.000000 3.301987 3.511323 4.315214 2.947819 3.177991 2.191192 2.210651 1.105520 2.978535 5.501125 5.816889 6.719569 7.203681 7.939471 8.159819 7.878216 3.972617 3.858276 2.449361 3.081987 3.005183 2.346051 0.000000 4.639389 4.769605 4.539712 3.408666 3.334057 2.206171 2.234382 1.103684 4.141565 5.850987 6.381206 6.935906 7.785043 8.235237 8.615347 8.597436 3.666896 4.279189 2.759803 2.434117 2.400580 2.909122 1.775790 0.000000 4.264310 3.223840 1.021350 2.111760 3.344916 2.504766 4.367687 3.994829 3.025383 2.063763 3.360590 2.559696 4.531088 3.958981 4.766253 5.884533 3.299661 4.003872 2.611724 2.399419 5.006149 5.157942 4.559927 4.634240 0.000000 2.629762 3.666089 2.755223 2.762548 2.769163 4.322110 4.144922 4.883828 2.782147 2.189831 1.093759 3.447168 2.163528 3.908376 3.430560 2.727160 3.188100 2.136037 4.888055 4.765330 4.880308 4.277698 5.187685 5.888986 3.739279 0.000000 5.847733 4.874924 2.650919 4.115048 5.050652 4.827591 6.372231 6.268913 4.805023 2.186792 3.446762 1.097572 3.936250 2.176567 3.446532 5.457180 4.755400 5.390103 4.916494 4.569798 6.913492 7.118761 6.850788 6.903552 2.343222 4.359930 0.000000 0.996851 2.377714 4.256019 3.337470 3.765792 4.259493 4.093910 4.276183 1.965015 4.519636 4.048757 5.787024 5.028049 6.499410 6.189571 5.234714 4.807083 3.442925 4.388272 5.260078 5.154839 3.665897 3.822855 5.351392 4.926571 3.256789 6.405630 0.000000 7.096924 6.479431 4.596508 5.968701 6.642239 7.024271 8.140967 8.341705 6.387558 3.444251 3.911046 2.165772 3.442469 1.096284 2.177773 4.725728 6.349797 6.609698 7.187285 6.870716 8.677246 8.728487 8.868402 9.089066 4.651149 5.004650 2.494278 7.521857 0.000000 6.721841 6.803651 5.353322 6.370815 6.690275 7.767470 8.228852 8.794634 6.505351 3.946074 3.441779 3.445559 2.183184 2.182469 1.096199 2.757808 6.568426 6.246768 8.097789 7.843164 8.794576 8.550905 9.214062 9.692167 5.842675 4.335022 4.349512 7.039423 2.512786 0.000000 4.335843 5.662417 5.022514 5.122892 4.846418 6.673556 6.093899 7.072490 4.923684 4.074516 2.652736 4.875737 2.184299 4.630688 3.469042 1.103780 5.149555 3.913506 7.238757 7.097987 6.694175 5.976939 7.294504 8.073188 5.962949 2.372765 5.953964 4.621240 5.600540 3.824515 0.000000 5.307852 6.084487 5.659859 6.057670 6.161604 7.608104 7.488432 8.244182 5.674643 4.474028 3.230311 4.863270 2.179895 4.233162 2.922026 1.106927 6.451529 5.369480 7.979588 8.037407 8.186000 7.428898 8.401302 9.280219 6.444738 3.415575 5.939469 5.378801 5.014890 2.910939 1.784705 0.000000 5.932980 6.928575 5.766138 6.240282 6.012046 7.779862 7.407826 8.371368 6.274842 4.551214 3.327952 4.876920 2.180666 4.174698 2.821344 1.105837 6.035273 5.198286 8.346145 8.012899 7.894433 7.457814 8.729829 9.314882 6.599985 3.575210 5.954348 6.263309 4.921933 2.719220 1.786323 1.779388 0.000000 0.9570315 0.3256468 0.3016135 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7881 LenP2D= 26273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.477303915245 -709.514582181415 -0.037278266170 -709.743784770031 -0.229202588615 -708.865940708899 0.877844061131 -709.755485312188 -0.889544603289 -709.850893489365 -0.095408177177 -709.851845555427 -0.000952066063 -709.851954204439 -0.000108649012 -709.851967686951 -0.000013482511 -709.852170843582 -0.000203156631 -709.852170930380 -0.000000086799 -709.852171202951 -0.000000272570 -709.852171351697 -0.000000148747 -709.852171387050 -0.000000035353 -709.852171388129 -0.000000001079 -709.852171388249 -0.000000000120 -709.852171388269 -0.000000000020 -709.852171388278 -0.000000000009 -709.852171388 18 7.069785315873e+02 -3.892576556676e+03 1.356846682599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69573399e-01 1.79437051e-01 6.75866424e-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 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 0.013616575 -0.019438653 0.018373529 -0.038000285 -0.001647285 -0.058499418 0.005924557 0.005078328 0.008241166 -0.001866205 -0.002120483 -0.009510479 0.010843939 -0.003670626 0.008685036 -0.001684297 0.002763654 -0.007941540 -0.004191199 -0.000637932 0.012849699 -0.012364329 0.001051208 -0.001048447 0.019055390 0.007358869 0.041865196 -0.016836596 0.008402310 -0.014277186 -0.001484556 -0.004050661 0.001782824 -0.001079254 -0.001915744 0.000304591 0.001004600 -0.001430971 0.003930452 0.008157712 0.008466997 -0.003562475 0.004084357 -0.001641534 0.001001481 0.002594022 -0.010076259 0.004806796 -0.000709564 0.001290647 -0.003762835 -0.001799541 0.004958478 -0.001363096 0.002507939 -0.000699319 0.001258132 0.004675623 0.001001635 0.002364767 0.000441188 0.000460427 0.000514692 -0.000904681 -0.000061530 0.000412122 0.000477445 -0.000681580 -0.000591263 -0.001165616 0.000852685 -0.000522403 0.000485171 -0.001081589 -0.001327218 0.000939673 -0.000206079 -0.000174206 -0.003702418 0.006560332 -0.003991638 -0.001364048 0.003416594 -0.002915044 0.002736089 0.003095162 -0.001082520 0.006984117 -0.001680149 0.001917049 -0.004138811 -0.001249415 0.000667876 0.003389662 -0.003153502 -0.001894046 0.003373341 0.000685989 0.003488407 0.058499418 0.010060120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.866236313015 -709.866298930833 -0.000062617819 -709.866298572947 0.000000357886 -709.866299170906 -0.000000597959 -709.866299283161 -0.000000112255 -709.866299305914 -0.000000022753 -709.866299306836 -0.000000000922 -709.866299306887 -0.000000000051 -709.866299306921 -0.000000000034 -709.866299307 9 7.063010851798e+02 -3.874664857037e+03 1.348254555245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 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 -18.817279 -18.769772 -14.010653 -10.037559 -9.966534 -9.939046 -9.908031 -9.904175 -9.899716 -9.895034 -9.894486 -9.894079 -9.889346 -9.885590 -9.883709 -9.881727 -1.021407 -0.940284 -0.858834 -0.772440 -0.748826 -0.688528 -0.668474 -0.653035 -0.639349 -0.607627 -0.589914 -0.543542 -0.533560 -0.514489 -0.509018 -0.467300 -0.453428 -0.447124 -0.425597 -0.423055 -0.410097 -0.392904 -0.390509 -0.371973 -0.369250 -0.363320 -0.352962 -0.350414 -0.344672 -0.326300 -0.323833 -0.311540 -0.309730 -0.303442 -0.300382 -0.296637 -0.285838 -0.279626 -0.279064 -0.252457 -0.233273 -0.206702 -0.164224 -0.060645 -0.021436 -0.011362 0.029540 0.059749 0.083608 0.093034 0.096462 0.102821 0.106301 0.108475 0.120913 0.123898 0.134784 0.141088 0.145271 0.151158 0.157647 0.161061 0.163474 0.171757 0.183090 0.186091 0.196302 0.202612 0.206518 0.212623 0.219247 0.233538 0.243544 0.254152 0.257776 0.261966 0.270016 0.275134 0.278930 0.290341 0.291189 0.302885 0.309025 0.311994 0.316251 0.333814 0.341567 0.347499 0.357350 0.369548 0.373769 0.377377 0.388157 0.389440 0.397527 0.407717 0.416618 0.422131 0.425364 0.439633 0.441929 0.446329 0.455909 0.460436 0.471966 0.490943 0.496390 0.503831 0.517521 0.541629 0.549791 0.573009 0.582758 0.605322 0.619265 0.627915 0.642856 0.647717 0.666076 0.684647 0.694006 0.726807 0.738428 0.758855 0.781857 0.803565 0.834181 0.847708 0.867958 0.901920 0.913194 0.931007 0.936759 0.942221 0.967896 0.977286 0.984106 1.006193 1.024768 1.032675 1.037547 1.071337 1.081770 1.104062 1.117730 1.124750 1.142676 1.165853 1.175153 1.180584 1.214468 1.244602 1.249176 1.292739 1.305664 1.356895 1.390330 1.479036 1.515002 1.564453 1.654980 1.770855 22.308860 22.422718 22.527290 22.568454 22.582132 22.615004 22.616284 22.641162 22.651957 22.670643 22.691315 22.727678 22.811180 31.569449 41.464595 41.558397 29.115812 29.116699 22.045839 15.956436 15.959570 15.956908 15.956461 15.956244 15.958324 15.956822 15.958281 15.956056 15.954859 15.953469 15.956091 15.955109 2.507710 2.850869 1.797340 1.435804 1.496821 1.518833 1.589833 1.429045 1.602598 1.521794 1.676306 1.528401 1.389652 1.587972 1.433042 1.316324 1.257928 1.140634 1.341275 2.069366 1.432967 1.305698 1.440869 1.357064 1.247609 0.949747 1.265667 1.993398 1.367306 1.265540 1.217119 1.380825 1.325833 1.300053 1.316353 1.454976 1.436672 1.442769 2.027898 1.477595 2.240960 1.159223 1.539872 2.286476 1.406959 1.517112 1.525166 1.257495 1.173529 1.377517 1.268239 1.254560 1.195157 1.307085 1.329932 1.384315 2.019291 1.353250 1.101249 1.298987 1.347547 1.354883 1.069048 1.168189 1.472024 1.022291 1.605577 1.609835 1.308865 1.352555 1.657343 1.524627 1.495772 1.219019 1.477468 1.286143 1.461808 1.412214 1.407840 1.273079 1.381965 1.777346 1.636655 1.842313 1.604166 1.474044 1.465962 1.270183 1.449725 1.802490 1.673127 1.976513 1.937516 1.855707 1.712873 2.607061 2.014451 2.168284 1.872440 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 1.13238 0.85934 0.95368 0.89424 1.25780 0.99294 1.19065 0.51403 0.21185 0.41554 1.13254 0.85913 0.97729 0.85308 1.01892 1.29796 1.05859 0.36635 0.44535 0.21224 1.15909 0.83115 0.80950 0.77668 0.93096 1.06666 1.11899 0.09468 0.32899 0.34748 1.17442 0.81395 0.73406 0.51337 0.82365 0.83486 0.88964 -0.02085 0.00257 -0.02507 1.17430 0.81416 0.72465 0.64784 0.88110 0.94284 0.83598 0.09707 0.22603 0.09700 1.17431 0.81412 0.72279 0.67625 0.84179 0.88974 0.92391 0.10631 0.17864 0.22845 1.17431 0.81425 0.72296 0.63028 0.83947 0.92676 0.88442 0.08400 0.22056 0.13442 1.17430 0.81426 0.72374 0.62241 0.88899 0.91318 0.85105 0.14490 0.20906 0.09876 1.17473 0.81376 0.81085 0.27977 0.70170 0.85854 0.84492 0.19493 0.10286 0.08054 1.17441 0.81408 0.76939 0.29595 0.83945 0.88565 0.84229 -0.06021 -0.08458 0.07073 1.17429 0.81398 0.74537 0.53912 0.92337 0.87190 0.84985 0.12681 0.22048 0.25663 1.17431 0.81415 0.74316 0.55749 0.90776 0.88152 0.84708 0.10825 0.20476 0.23417 1.17444 0.81397 0.75778 0.40218 0.91616 0.85036 0.79951 -0.21922 -0.02845 0.07788 1.17442 0.81414 0.75683 0.50892 0.92033 0.86919 0.81229 0.04772 0.10322 0.18816 1.17434 0.81412 0.74553 0.55351 0.92221 0.87146 0.83296 0.18389 0.12578 0.18630 1.17420 0.81431 0.72362 0.73323 0.93006 0.89046 0.90820 0.24763 0.18427 0.21289 0.51194 0.26144 0.51509 0.25300 0.51217 0.22592 0.51201 0.26996 0.51557 0.27542 0.51542 0.24738 0.51564 0.25566 0.51499 0.26933 0.49932 0.20165 0.51760 0.23815 0.51586 0.26686 0.47162 0.15138 0.51696 0.26496 0.51623 0.25543 0.51199 0.26624 0.50785 0.26190 0.50871 0.26528 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 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 -0.422459 -0.221456 -0.464189 0.259392 -0.440969 -0.556298 -0.431434 -0.440655 0.137409 0.452824 -0.521795 -0.472636 0.455401 -0.195223 -0.410106 -0.818879 0.226620 0.231904 0.261912 0.218033 0.209008 0.237197 0.228707 0.215679 0.299032 0.244250 0.217280 0.376998 0.218077 0.228336 0.221779 0.230251 0.226010 0.00000 -6.49526395e-01 6.85041534e-02 5.24591966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6509 0.1741 1.3334 2.1293 -89.6950 -85.2412 -101.3680 -2.6081 -2.9740 -5.4501 2.4064 6.8602 -9.2666 -2.6081 -2.9740 -5.4501 5.0138 -30.3817 -8.3888 -13.9120 -7.1930 -5.6642 3.8662 9.8896 -18.9790 -10.2478 -3562.8981 -807.1993 -774.7901 126.7071 109.8671 183.9923 72.6542 116.0963 54.2078 -730.2071 -765.8801 -264.6249 -2.7313 36.4129 39.3559 0 -709.8662993 8.375E-9 1.382E-5 1.789103,5.1003853,-6.8894883,-1.9390397,-2.2111084,-4.0520382 C01[X(C13H17N1O2)] -0.6495264 0.0685042 0.524592 @ -0.000005503 -0.000010082 0.000029629 0.000007240 0.000001835 0.000026466 0.000018232 -0.000024250 -0.000002157 -0.000069803 -0.000018106 0.000002539 0.000006002 -0.000005947 0.000004451 0.000018675 0.000004077 0.000006745 -0.000010885 -0.000003589 -0.000011485 -0.000002982 -0.000002472 0.000004075 0.000014764 0.000042341 -0.000075443 0.000014209 0.000006862 0.000022892 0.000005746 -0.000004711 -0.000003701 0.000003499 0.000003917 -0.000004227 -0.000004566 -0.000001739 -0.000002215 0.000000104 0.000001132 -0.000000495 0.000005625 0.000007854 0.000011812 0.000000550 0.000004537 -0.000000150 0.000002362 -0.000007086 0.000002613 0.000001375 -0.000009026 -0.000002260 -0.000004616 0.000003670 0.000002405 0.000004287 0.000001366 0.000000875 -0.000000475 -0.000005644 0.000002562 -0.000003179 -0.000005765 0.000001531 0.000000046 0.000002597 -0.000001657 0.000002925 -0.000001425 0.000001784 0.000002913 0.000015153 -0.000002459 -0.000009626 0.000000811 -0.000007076 0.000003085 0.000004333 0.000004429 0.000004652 0.000011879 -0.000003229 0.000001850 0.000003654 0.000005431 -0.000000211 0.000000729 0.000002781 0.000000295 -0.000002172 0.000000566 -0.000009423 -0.000007146 -0.000007597 0.000002833 -0.000007588 -0.000009433 202.1445999999999 AuxInfo=1/0/N:16,7,8,14,15,12,5,6,11,13,10,9,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s2s4;s3;s10;s10;s11;s12;s13s14;s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s1;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000229301 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,7,8,14,15,12,5,6,11,13,10,9,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s2s4;s3;s10;s10;s11;s12;s13s14;s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s1;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15643.inp" -scrdir="/scratch/" chk=000229301-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229301 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 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 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 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 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| 0.000445 0.000082 0.112066 0.030048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.483955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.2429330348 194 452 194 59 59 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 33 33 33 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 0 202.1445999999999 AuxInfo=1/0/N:16,7,8,14,15,12,5,6,11,13,10,9,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s2s4;s3;s10;s10;s11;s12;s13s14;s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s1;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314584 0.000000 3.513919 2.994857 0.000000 2.481564 2.488517 1.468433 0.000000 2.770343 3.796693 2.555000 1.558634 0.000000 3.513644 3.038222 2.471111 1.562914 2.418998 0.000000 3.208074 4.301439 3.791226 2.488418 1.558882 2.475592 0.000000 3.543506 3.792913 3.750996 2.462719 2.499117 1.547974 1.566653 0.000000 1.403132 1.249583 2.466696 1.555467 2.613972 2.504482 3.219341 3.070026 0.000000 3.885627 3.607162 1.408337 2.570520 3.300948 3.841352 4.760226 5.000676 3.136971 0.000000 3.482156 3.921771 2.491082 3.066065 3.357898 4.581578 4.850326 5.426409 3.264418 1.424608 0.000000 5.241105 4.602862 2.432318 3.829635 4.621109 4.862971 6.063183 6.180670 4.392978 1.424887 2.449846 0.000000 4.622072 5.079399 3.778517 4.480136 4.678186 5.985862 6.175514 6.832806 4.558300 2.473541 1.415163 2.838686 0.000000 6.047711 5.609523 3.725209 5.020824 5.642697 6.191850 7.157221 7.434930 5.411643 2.455549 2.814771 1.407530 2.448584 0.000000 5.803429 5.822760 4.257280 5.293205 5.676503 6.674237 7.215610 7.724903 5.491627 2.849882 2.447152 2.453625 1.418266 1.413250 0.000000 4.964275 5.898028 5.037039 5.437768 5.367545 6.996673 6.745734 7.604756 5.303085 3.864060 2.546037 4.359618 1.521001 3.845206 2.550125 0.000000 3.814260 4.601053 2.603825 2.149008 1.105211 2.802603 2.213193 3.082974 3.504618 3.278476 3.517755 4.408390 4.740087 5.423289 5.569716 5.547057 0.000000 2.488716 4.048316 3.061907 2.238131 1.099792 3.402039 2.216665 3.387621 2.810618 3.379408 2.963702 4.752661 4.139335 5.551907 5.312280 4.566501 1.783174 0.000000 3.842700 2.690791 2.869366 2.227908 3.411570 1.103971 3.437864 2.233512 2.644566 4.207462 5.057204 5.077628 6.422444 6.426332 7.010531 7.489778 3.850073 4.297518 0.000000 4.450684 3.967092 2.566983 2.163076 2.746255 1.107634 2.924158 2.195352 3.438582 3.939634 4.862671 4.763437 6.216694 6.127648 6.754145 7.336479 2.678352 3.816592 1.797081 0.000000 4.259663 5.365790 4.477580 3.356001 2.204743 3.179448 1.104330 2.224464 4.284184 5.423461 5.536776 6.649988 6.804140 7.727517 7.803875 7.353436 2.383174 2.818562 4.196642 3.297927 0.000000 2.908506 4.440798 4.494976 3.107727 2.204992 3.285723 1.103262 2.209818 3.359375 5.317376 5.156276 6.696925 6.411292 7.695086 7.584231 6.761090 3.051865 2.386889 4.094340 3.924637 1.778047 0.000000 3.301988 3.511322 4.315214 2.947819 3.177991 2.191192 2.210651 1.105520 2.978535 5.501126 5.816889 6.719570 7.203682 7.939471 8.159819 7.878217 3.972617 3.858276 2.449361 3.081986 3.005184 2.346051 0.000000 4.639389 4.769604 4.539711 3.408666 3.334056 2.206170 2.234381 1.103684 4.141564 5.850987 6.381206 6.935906 7.785043 8.235236 8.615347 8.597436 3.666895 4.279189 2.759803 2.434117 2.400580 2.909121 1.775790 0.000000 4.264309 3.223840 1.021350 2.111760 3.344917 2.504766 4.367688 3.994829 3.025383 2.063763 3.360590 2.559697 4.531088 3.958980 4.766253 5.884533 3.299660 4.003872 2.611724 2.399420 5.006150 5.157942 4.559927 4.634240 0.000000 2.629761 3.666089 2.755223 2.762548 2.769163 4.322110 4.144921 4.883827 2.782147 2.189831 1.093760 3.447168 2.163529 3.908376 3.430561 2.727161 3.188100 2.136036 4.888055 4.765329 4.880308 4.277697 5.187684 5.888985 3.739278 0.000000 5.847732 4.874924 2.650919 4.115047 5.050652 4.827590 6.372231 6.268913 4.805022 2.186791 3.446762 1.097572 3.936250 2.176567 3.446532 5.457180 4.755399 5.390102 4.916493 4.569798 6.913492 7.118761 6.850788 6.903551 2.343222 4.359930 0.000000 0.996851 2.377714 4.256019 3.337470 3.765792 4.259493 4.093909 4.276182 1.965015 4.519636 4.048757 5.787024 5.028050 6.499410 6.189571 5.234713 4.807083 3.442925 4.388272 5.260077 5.154839 3.665897 3.822855 5.351391 4.926570 3.256788 6.405630 0.000000 7.096924 6.479431 4.596508 5.968701 6.642239 7.024271 8.140966 8.341705 6.387559 3.444251 3.911045 2.165772 3.442468 1.096285 2.177773 4.725728 6.349797 6.609698 7.187285 6.870716 8.677246 8.728487 8.868402 9.089066 4.651149 5.004650 2.494278 7.521857 0.000000 6.721840 6.803652 5.353323 6.370815 6.690276 7.767469 8.228852 8.794634 6.505351 3.946074 3.441778 3.445558 2.183183 2.182469 1.096198 2.757807 6.568426 6.246768 8.097789 7.843164 8.794576 8.550905 9.214062 9.692166 5.842674 4.335022 4.349512 7.039423 2.512786 0.000000 4.335842 5.662418 5.022514 5.122892 4.846418 6.673556 6.093899 7.072490 4.923684 4.074515 2.652735 4.875736 2.184300 4.630687 3.469042 1.103780 5.149554 3.913506 7.238757 7.097986 6.694174 5.976939 7.294504 8.073187 5.962949 2.372765 5.953963 4.621240 5.600540 3.824514 0.000000 5.307852 6.084488 5.659859 6.057670 6.161605 7.608104 7.488431 8.244183 5.674643 4.474028 3.230311 4.863269 2.179895 4.233162 2.922025 1.106927 6.451530 5.369480 7.979588 8.037408 8.186000 7.428898 8.401303 9.280219 6.444738 3.415576 5.939469 5.378801 5.014891 2.910939 1.784705 0.000000 5.932980 6.928575 5.766137 6.240282 6.012046 7.779862 7.407826 8.371367 6.274842 4.551214 3.327952 4.876919 2.180665 4.174698 2.821343 1.105837 6.035273 5.198285 8.346145 8.012899 7.894433 7.457814 8.729829 9.314881 6.599985 3.575210 5.954347 6.263308 4.921933 2.719220 1.786323 1.779388 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,7,8,14,15,12,5,6,11,13,10,9,4,3,1,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1/rA:33OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s2s4;s3;s10;s10;s11;s12;s13s14;s13;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s1;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9570317 0.3256468 0.3016134 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= 8515 NPrTT= 43165 LenC2= 7881 LenP2D= 26273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.498620665011 -709.498578266204 0.000042398807 -709.726882739801 -0.228304473597 -708.842567830599 0.884314909202 -709.781119851030 -0.938552020431 -709.864485516722 -0.083365665692 -709.866123620451 -0.001638103730 -709.866320731787 -0.000197111336 -709.866340022390 -0.000019290603 -709.866365312452 -0.000025290062 -709.866364900017 0.000000412435 -709.866365698897 -0.000000798879 -709.866365828636 -0.000000129739 -709.866365897535 -0.000000068899 -709.866365900188 -0.000000002653 -709.866365900341 -0.000000000154 -709.866365900364 -0.000000000023 -709.866365900346 0.000000000017 -709.866365900 18 7.063007191689e+02 -3.874664476695e+03 1.348254458591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615116. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 3.15D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 7.26D+01 1.83D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 2.43D-01 5.29D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 6.04D-05 5.49D-04. 55 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 7.05D-09 9.51D-06. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 8.32D-13 9.69D-08. 3 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 5.47D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.65D-15 Solved reduced A of dimension 459 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.641 2.760 152.661 1.030 -4.478 105.672 317.240 9.642 297.657 -0.247 -19.304 180.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.400S Fri Jan 5 17:58:16 2018 -18.81727 -18.76977 -14.01065 -10.03755 -9.96654 -9.93905 -9.90803 -9.90419 -9.89972 -9.89504 -9.89450 -9.89409 -9.88936 -9.88561 -9.88371 -9.88173 -1.02140 -0.94028 -0.85883 -0.77245 -0.74883 -0.68853 -0.66848 -0.65303 -0.63935 -0.60763 -0.58991 -0.54354 -0.53356 -0.51449 -0.50902 -0.46730 -0.45343 -0.44713 -0.42560 -0.42306 -0.41010 -0.39291 -0.39051 -0.37197 -0.36925 -0.36332 -0.35296 -0.35041 -0.34467 -0.32630 -0.32383 -0.31154 -0.30973 -0.30344 -0.30038 -0.29664 -0.28584 -0.27962 -0.27906 -0.25246 -0.23327 -0.20671 -0.16422 -0.06066 -0.02144 -0.01137 0.02954 0.05975 0.08360 0.09303 0.09645 0.10282 0.10628 0.10847 0.12092 0.12389 0.13479 0.14110 0.14526 0.15116 0.15765 0.16106 0.16347 0.17176 0.18309 0.18610 0.19631 0.20262 0.20652 0.21263 0.21925 0.23354 0.24354 0.25415 0.25777 0.26196 0.27001 0.27515 0.27892 0.29029 0.29117 0.30287 0.30897 0.31198 0.31623 0.33380 0.34158 0.34748 0.35736 0.36959 0.37382 0.37741 0.38811 0.38944 0.39752 0.40772 0.41659 0.42211 0.42524 0.43963 0.44187 0.44632 0.45595 0.46045 0.47195 0.49098 0.49642 0.50382 0.51749 0.54163 0.54981 0.57300 0.58275 0.60533 0.61924 0.62796 0.64284 0.64772 0.66610 0.68462 0.69401 0.72682 0.73846 0.75884 0.78187 0.80357 0.83417 0.84775 0.86797 0.90192 0.91319 0.93100 0.93675 0.94222 0.96788 0.97727 0.98411 1.00621 1.02475 1.03266 1.03754 1.07132 1.08176 1.10406 1.11772 1.12475 1.14268 1.16584 1.17517 1.18059 1.21446 1.24462 1.24919 1.29274 1.30566 1.35690 1.39033 1.47904 1.51501 1.56450 1.65500 1.77086 22.30885 22.42272 22.52729 22.56844 22.58213 22.61500 22.61628 22.64116 22.65196 22.67064 22.69131 22.72767 22.81117 31.56946 41.46460 41.55840 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 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 -0.422476 -0.221512 -0.464250 0.259499 -0.440862 -0.556457 -0.431701 -0.440578 0.137456 0.452855 -0.521915 -0.472503 0.455387 -0.195251 -0.410106 -0.818861 0.226630 0.231908 0.261909 0.218095 0.209077 0.237267 0.228712 0.215666 0.299035 0.244312 0.217203 0.376968 0.218090 0.228360 0.221775 0.230259 0.226008 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 -0.045509 -0.221512 -0.165215 0.259499 0.017676 -0.076453 0.014643 0.003800 0.137456 0.452855 -0.277603 -0.255300 0.455387 0.022840 -0.181746 -0.140819 0.00000 -6.91443278e-01 2.31881276e-01 -4.11968183e-01 1.95641466e+02 2.76032320e+00 1.52661336e+02 1.02970679e+00 -4.47752845e+00 1.05671538e+02 -31.8459 -0.0009 -0.0007 -0.0003 5.5043 9.2631 15.5857 25.4485 41.0548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.8291 25.0141 41.0508 52.0392 88.7483 101.8030 124.5860 185.8499 207.0185 209.3031 254.0162 283.0932 301.8405 353.7324 365.5829 405.6994 444.8759 447.2429 516.2217 543.5360 552.9535 572.9815 592.9288 634.2775 659.9501 681.4941 694.5281 726.6069 748.2865 780.3554 787.1203 830.0104 856.1856 871.9319 883.5174 911.4555 935.2889 961.6058 974.9934 980.9073 981.1073 1013.7162 1033.2533 1044.6781 1047.8074 1067.1574 1095.0437 1104.7997 1142.2955 1179.7456 1186.4170 1200.2961 1214.2089 1218.8886 1238.1090 1273.2782 1280.3914 1300.4023 1312.4723 1313.4338 1321.0270 1330.0433 1383.4480 1395.2726 1432.2440 1458.9040 1465.0679 1470.5126 1472.8348 1476.0958 1489.7907 1492.5335 1510.7478 1599.0315 1623.2877 1645.8353 2974.6850 2995.9129 3004.8069 3015.3212 3026.3459 3053.8606 3058.4902 3072.4597 3081.3604 3083.9355 3107.4453 3109.9518 3125.6983 3149.5494 3159.9721 3492.0173 3539.8790 1.0375 8.3835 4.2495 4.4129 3.4720 1.9937 3.2660 4.3710 2.9571 2.9262 3.2271 3.2287 3.7413 2.3322 3.1383 1.8208 2.6586 3.5863 5.0105 2.6269 2.5326 3.5253 5.7818 2.0014 2.4352 2.8762 1.8950 3.8599 3.7696 1.5846 1.4964 1.7272 1.3281 1.5895 2.6814 2.5625 2.5329 1.3252 2.1128 2.3972 2.9001 1.7822 1.9944 1.5556 1.7061 3.0160 1.6829 3.0725 2.4205 1.0952 1.4478 1.5850 1.7796 1.4666 1.2042 1.4647 1.4591 1.8076 1.5118 1.5434 1.3648 1.7678 4.7790 1.2989 2.5462 1.0835 1.4898 1.0557 1.0917 1.0797 1.4755 1.1000 1.9366 5.2485 6.1087 8.8912 1.0372 1.0612 1.0617 1.0637 1.0668 1.0972 1.0992 1.1025 1.0990 1.1033 1.1012 1.0867 1.0904 1.0983 1.0910 1.0638 1.0762 0.0006 0.0031 0.0042 0.0070 0.0161 0.0122 0.0299 0.0890 0.0747 0.0755 0.1227 0.1525 0.2008 0.1719 0.2471 0.1766 0.3100 0.4227 0.7867 0.4572 0.4562 0.6819 1.1976 0.4744 0.6249 0.7870 0.5386 1.2007 1.2436 0.5685 0.5462 0.7011 0.5736 0.7120 1.2332 1.2543 1.3054 0.7220 1.1833 1.3590 1.6448 1.0790 1.2545 1.0003 1.1036 2.0237 1.1890 2.2095 1.8608 0.8981 1.2007 1.3454 1.5458 1.2838 1.0876 1.3991 1.4093 1.8010 1.5344 1.5687 1.4033 1.8426 5.3890 1.4898 3.0774 1.3588 1.8841 1.3450 1.3953 1.3860 1.9295 1.4438 2.6041 7.9068 9.4839 14.1900 5.4073 5.6120 5.6481 5.6980 5.7565 6.0287 6.0582 6.1322 6.1481 6.1822 6.2650 6.1925 6.2767 6.4191 6.4187 7.6429 7.9453 0.5148 2.0847 0.4062 0.1716 0.1629 0.0440 0.0141 0.6534 3.6732 4.3775 1.4649 3.1927 0.2500 20.3823 1.9776 75.2204 8.3986 10.8875 0.1832 19.2578 38.2595 12.8268 4.2047 48.4485 69.7052 10.3118 27.0079 8.3936 3.5902 63.3270 1.5521 0.9965 5.9386 9.3060 0.7835 2.1070 6.5150 0.8357 5.0401 22.7112 23.5299 35.5524 118.4936 8.5086 43.2151 3.4081 3.8087 10.6175 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