Gaussian 09 GINC-KIMIK2065 CBGUSER 000290899 EM64L-G09RevD.01 11-Apr-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 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,20,21,17,8,9,14,15,12,13,10,11,16,6,7,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39OOOO1O1CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;;;s1s10;s2s11;s4s8s10;s5s9s11;s3s10s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26649.inp" -scrdir="/scratch/" chk=000290899.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 000290899 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 17 18 18 18 19 19 19 20 20 20 21 21 21 6 12 7 13 16 39 14 15 8 18 19 9 20 21 14 22 23 15 24 25 12 14 16 13 15 16 17 17 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4993 1.347 1.4949 1.3521 1.3309 1.0517 1.2084 1.2292 1.5237 1.5216 1.5218 1.5314 1.5214 1.5218 1.5255 1.1101 1.1105 1.5091 1.1136 1.1115 1.4201 1.4645 1.4155 1.4211 1.4439 1.4265 1.4052 1.3939 1.0866 1.0992 1.0963 1.0985 1.0994 1.0957 1.0982 1.1 1.0956 1.0986 1.0987 1.0993 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 7 16 1 1 1 8 8 18 2 2 2 9 9 20 6 6 6 14 14 22 7 7 7 15 15 24 12 12 14 13 13 15 1 1 10 2 2 11 4 4 8 5 5 9 3 3 10 12 12 13 6 6 6 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 39 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 14 16 16 15 16 16 10 17 17 11 17 17 8 10 10 9 11 11 10 11 11 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.5833 119.2986 113.1503 109.5825 105.6889 100.9122 113.1007 113.1474 113.3506 110.3748 100.978 105.9028 112.6909 112.5876 113.4267 112.9423 110.4206 111.2117 109.3059 107.8103 104.7964 113.0462 110.8817 110.3044 107.7951 110.0209 104.4159 120.5814 117.3769 122.0169 120.8595 117.9572 121.1308 122.8673 114.2721 122.8528 121.8981 115.8702 122.2191 120.3137 125.8607 113.8021 121.1581 122.3417 116.46 117.4366 121.1593 121.4033 118.0212 120.6667 121.3121 112.0917 111.7064 111.3147 107.1261 106.7014 107.6187 111.202 111.5419 111.7012 107.8063 106.3124 108.0364 111.1197 111.7387 111.7272 107.7412 106.1182 108.1379 112.161 111.1355 111.8946 106.5137 107.3803 107.4621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 12 6 6 13 13 13 7 7 39 39 1 1 1 18 18 18 19 19 19 1 1 1 8 8 8 19 19 19 1 1 1 8 8 8 18 18 18 2 2 2 20 20 20 21 21 21 2 2 2 9 9 9 21 21 21 2 2 2 9 9 9 20 20 20 6 6 22 22 23 23 7 7 24 24 25 25 14 14 16 16 12 12 16 16 12 12 14 14 15 15 16 16 13 13 16 16 13 13 15 15 1 1 10 10 2 2 11 11 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 12 12 7 7 7 13 13 16 16 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 10 17 9 20 21 11 17 10 11 14 22 23 14 22 23 14 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 24 25 15 24 25 15 24 25 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 10 4 10 4 10 5 11 5 11 5 11 1 17 1 17 4 8 4 8 3 11 3 11 2 17 2 17 5 9 5 9 3 10 3 10 13 26 13 26 12 26 12 26 38.303 -83.8694 157.8737 -10.2423 170.7497 40.8253 160.2461 -81.3053 -14.3278 166.9356 179.5381 -0.7679 -52.3439 -175.0736 69.0259 65.2871 -57.4426 -173.3431 -164.0966 73.1737 -42.7268 69.8869 -169.872 -49.539 -50.0001 70.241 -169.426 179.4856 -60.2733 60.0597 58.0776 178.4597 -60.5183 175.0551 -64.5628 56.4592 -54.454 65.9282 -173.0498 -48.4208 72.7618 -172.0705 -160.4743 -39.2917 75.876 69.6836 -169.1338 -53.9661 58.7539 179.1308 -59.5596 176.4972 -63.1259 58.1837 -54.091 66.2858 -172.4046 70.0372 -49.0741 -169.2124 -50.6676 -169.7789 70.0829 179.8682 60.757 -59.3813 -141.6927 39.9695 -18.3438 163.3184 95.0323 -83.3055 -150.1951 32.0596 86.8917 -90.8537 -26.3894 155.8652 -4.5252 174.3983 177.2484 -3.8282 170.5969 -11.1737 -11.2606 166.9687 -178.6171 1.6897 3.1837 -176.5095 -5.1928 173.4635 177.4139 -3.9298 177.4592 -4.8244 -5.2307 172.4856 -177.6709 2.0109 4.9432 -175.375 -178.9331 1.0892 2.0588 -177.9189 -179.3118 0.6657 1.956 -178.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11602 LenP2D= 37391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00447 0.00479 0.00481 0.00650 0.00732 0.00935 0.01150 0.01272 0.01647 0.01688 0.01738 0.01819 0.01960 0.02014 0.02062 0.02097 0.02142 0.02963 0.03912 0.04018 0.04280 0.04355 0.05154 0.05528 0.05563 0.05570 0.05613 0.05676 0.05725 0.05730 0.05746 0.05772 0.05904 0.06101 0.08324 0.08656 0.09169 0.09397 0.09540 0.10550 0.11271 0.14466 0.14633 0.15113 0.15953 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16041 0.16110 0.16934 0.17455 0.19613 0.21366 0.22044 0.23150 0.23731 0.24602 0.24962 0.24996 0.25061 0.26860 0.28121 0.28339 0.29611 0.30083 0.30201 0.30212 0.30495 0.31055 0.31620 0.32137 0.32337 0.32435 0.32558 0.32587 0.33096 0.33687 0.33754 0.33757 0.33791 0.33834 0.33854 0.33874 0.33962 0.34101 0.34127 0.34170 0.34269 0.35207 0.36376 0.38259 0.39157 0.40721 0.41264 0.42327 0.44924 0.46783 0.50976 0.53405 0.64209 0.72034 0.78278 0.97702 RFO step: Lambda=-3.89963778D-06. 1 2 3 0.00217037 0.00000475 0.00000000 0.00000426 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.87461 2.61652 2.87729 2.62403 2.57068 1.97481 2.38814 2.44880 2.91003 2.91273 2.89580 2.92257 2.89546 2.91317 2.90617 2.08496 2.09527 2.87221 2.09547 2.08564 2.72102 2.80164 2.70351 2.71245 2.73413 2.73299 2.67349 2.64327 2.06216 2.08549 2.08765 2.08477 2.08558 2.08691 2.08517 2.08467 2.08713 2.08516 2.08564 2.08440 2.08788 2.06765 2.05150 1.87739 1.88155 1.87659 1.80861 1.96621 1.96435 1.95577 1.89934 1.80726 1.87967 1.95332 1.96005 1.95553 1.96818 1.92964 1.90536 1.88644 1.88969 1.88220 1.96548 1.91145 1.92803 1.88088 1.90072 1.87450 2.08720 2.03810 2.15639 2.10086 2.07777 2.10308 2.14602 1.99075 2.14631 2.12710 2.04603 2.10967 2.09827 2.18889 1.99518 2.10437 2.13092 2.04674 2.10161 2.06908 2.11249 2.08039 2.09263 2.11017 1.95171 1.91671 1.92232 1.88208 1.89598 1.89367 1.92843 1.92064 1.93285 1.89303 1.89198 1.89599 1.92709 1.92368 1.93169 1.89314 1.89069 1.89661 1.95308 1.92012 1.91855 1.89339 1.88460 1.89271 0.75194 -1.37233 2.83743 -0.22973 2.92725 0.80320 2.88355 -1.32577 -0.32703 2.84414 3.13003 -0.01464 -0.98132 -3.09545 1.11988 1.08636 -1.02777 -3.09563 -2.96501 1.20405 -0.86381 1.11781 -3.07670 -0.99218 -0.95277 1.13590 -3.06276 3.09409 -1.10042 0.98410 1.04030 3.13034 -1.05631 3.06817 -1.12498 0.97156 -0.97770 1.11233 -3.07431 -0.90470 1.18780 -3.03419 -2.89132 -0.79881 1.26238 1.17470 -3.01598 -0.95479 1.05810 -3.13382 -1.03527 3.10094 -1.09098 1.00757 -0.96264 1.12863 -3.05601 1.13123 -0.97488 -3.05799 -0.95965 -3.06577 1.13431 3.10755 1.00143 -1.08168 -2.47028 0.71325 -0.33174 2.85178 1.70275 -1.39691 -2.62103 0.57118 1.55207 -1.53890 -0.47617 2.71603 -0.09438 3.03047 3.10385 -0.05449 3.02597 -0.16009 -0.17629 2.92083 -3.10888 0.03586 0.09181 -3.04664 -0.07142 3.03953 3.12817 -0.04406 3.12609 -0.06694 -0.07435 3.01580 -3.12730 0.01120 0.07237 -3.07232 -3.13326 0.00853 0.02373 -3.11767 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-0.00010 0.00040 0.00004 0.00005 0.00027 0.00009 0.00006 0.00011 0.00014 0.00012 0.00011 0.00014 0.00012 0.00029 0.00008 0.00012 0.00017 0.00013 0.00173 -0.00004 -0.00016 0.00003 -0.00024 0.00023 0.00017 0.00023 0.00016 -0.00056 0.00012 -0.00023 0.00028 0.00065 0.00010 -0.00007 -0.00023 0.00039 -0.00090 0.00038 -0.00054 0.00039 0.00027 0.00007 -0.00064 0.00034 0.00007 -0.00040 0.00073 0.00087 -0.00159 -0.00020 0.00010 0.00010 -0.00041 0.00080 -0.00037 0.00023 0.00010 -0.00033 0.00140 -0.00092 -0.00023 0.00131 -0.00065 -0.00066 -0.00004 0.00002 0.00002 -0.00027 0.00031 0.00033 -0.00025 -0.00042 0.00031 -0.00065 0.00085 0.00014 -0.00003 -0.00039 0.00008 -0.00060 0.00084 0.00014 -0.00005 -0.00047 0.00011 -0.00015 0.00045 0.00027 -0.00053 -0.00018 0.00012 0.00048 0.00089 0.00075 -0.00101 -0.00078 -0.00045 -0.00012 0.00003 0.00069 -0.00006 0.00147 0.00116 0.00063 0.00041 0.00150 0.00027 0.00004 0.00113 0.00049 0.00027 0.00136 -0.00285 -0.00313 -0.00236 -0.00256 -0.00284 -0.00207 -0.00282 -0.00310 -0.00233 -0.00553 -0.00544 -0.00470 -0.00544 -0.00535 -0.00462 -0.00543 -0.00534 -0.00461 0.00104 0.00126 0.00039 0.00064 0.00086 -0.00001 0.00035 0.00057 -0.00030 -0.00501 -0.00492 -0.00414 -0.00460 -0.00450 -0.00372 -0.00458 -0.00448 -0.00370 -0.00205 -0.00159 -0.00219 -0.00182 -0.00137 -0.00196 -0.00203 -0.00157 -0.00217 -0.00138 -0.00143 -0.00099 -0.00104 -0.00197 -0.00202 0.00382 -0.00196 0.00406 -0.00171 0.00463 -0.00115 0.00019 -0.00007 -0.00007 -0.00033 0.00110 0.00116 0.00140 0.00146 -0.00080 -0.00049 -0.00110 -0.00078 -0.00161 -0.00082 -0.00170 -0.00091 -0.00369 0.00225 -0.00352 0.00242 0.00141 0.00110 0.00124 0.00093 0.00027 0.00039 0.00051 0.00062 0.00084 0.00073 0.00011 0.00000 2.87491 2.61662 2.87766 2.62424 2.57083 1.97534 2.38775 2.44847 2.90990 2.91219 2.89608 2.92278 2.89577 2.91241 2.90665 2.08506 2.09537 2.87231 2.09554 2.08565 2.72102 2.80260 2.70410 2.71216 2.73418 2.73288 2.67389 2.64331 2.06221 2.08576 2.08775 2.08483 2.08570 2.08705 2.08529 2.08478 2.08727 2.08528 2.08593 2.08448 2.08800 2.06782 2.05162 1.87912 1.88152 1.87643 1.80864 1.96597 1.96458 1.95594 1.89956 1.80742 1.87911 1.95344 1.95982 1.95581 1.96883 1.92974 1.90528 1.88621 1.89009 1.88130 1.96587 1.91091 1.92842 1.88116 1.90079 1.87386 2.08754 2.03817 2.15599 2.10159 2.07864 2.10150 2.14582 1.99085 2.14641 2.12669 2.04683 2.10930 2.09850 2.18899 1.99484 2.10577 2.13000 2.04650 2.10292 2.06843 2.11183 2.08035 2.09265 2.11019 1.95144 1.91703 1.92265 1.88182 1.89555 1.89398 1.92778 1.92149 1.93298 1.89300 1.89159 1.89607 1.92650 1.92452 1.93184 1.89309 1.89022 1.89672 1.95293 1.92058 1.91882 1.89286 1.88442 1.89283 0.75242 -1.37144 2.83818 -0.23074 2.92648 0.80275 2.88343 -1.32574 -0.32634 2.84409 3.13150 -0.01347 -0.98069 -3.09505 1.12138 1.08663 -1.02773 -3.09450 -2.96451 1.20431 -0.86245 1.11496 -3.07984 -0.99454 -0.95533 1.13306 -3.06483 3.09127 -1.10353 0.98177 1.03477 3.12490 -1.06101 3.06273 -1.13033 0.96695 -0.98314 1.10699 -3.07892 -0.90367 1.18906 -3.03380 -2.89068 -0.79795 1.26237 1.17504 -3.01541 -0.95509 1.05309 -3.13873 -1.03941 3.09634 -1.09548 1.00385 -0.96722 1.12415 -3.05971 1.12919 -0.97647 -3.06018 -0.96147 -3.06713 1.13234 3.10552 0.99986 -1.08385 -2.47166 0.71181 -0.33274 2.85074 1.70078 -1.39893 -2.61721 0.56922 1.55614 -1.54062 -0.47154 2.71489 -0.09419 3.03040 3.10378 -0.05482 3.02708 -0.15892 -0.17490 2.92229 -3.10968 0.03537 0.09071 -3.04742 -0.07303 3.03871 3.12648 -0.04497 3.12240 -0.06469 -0.07787 3.01822 -3.12590 0.01230 0.07360 -3.07138 -3.13298 0.00891 0.02424 -3.11705 3.14027 -0.00163 0.02720 -3.11469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000584 0.000103 0.009974 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.768672e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 17 18 18 18 19 19 19 20 20 20 21 21 21 6 12 7 13 16 39 14 15 8 18 19 9 20 21 14 22 23 15 24 25 12 14 16 13 15 16 17 17 26 27 28 29 30 31 32 33 34 35 36 37 38 1.5212 1.3846 1.5226 1.3886 1.3603 1.045 1.2637 1.2959 1.5399 1.5414 1.5324 1.5466 1.5322 1.5416 1.5379 1.1033 1.1088 1.5199 1.1089 1.1037 1.4399 1.4826 1.4306 1.4354 1.4468 1.4462 1.4148 1.3988 1.0912 1.1036 1.1047 1.1032 1.1036 1.1043 1.1034 1.1032 1.1045 1.1034 1.1037 1.103 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 7 16 1 1 1 8 8 18 2 2 2 9 9 20 6 6 6 14 14 22 7 7 7 15 15 24 12 12 14 13 13 15 1 1 10 2 2 11 4 4 8 5 5 9 3 3 10 12 12 13 6 6 6 27 27 28 6 6 6 30 30 31 7 7 7 33 33 34 7 7 7 36 36 37 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 39 8 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 14 16 16 15 16 16 10 17 17 11 17 17 8 10 10 9 11 11 10 11 11 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.4677 117.5421 107.5665 107.805 107.5208 103.6255 112.6555 112.5489 112.0572 108.8241 103.5482 107.697 111.9169 112.3027 112.0435 112.7685 110.5603 109.1689 108.0851 108.2715 107.8424 112.6138 109.518 110.4681 107.7667 108.9032 107.401 119.5877 116.7746 123.5521 120.3704 119.0474 120.4978 122.9577 114.0618 122.9743 121.8739 117.2287 120.8754 120.2218 125.4143 114.3151 120.5715 122.0929 117.2693 120.4136 118.5495 121.0367 119.1974 119.8988 120.9038 111.8249 109.8197 110.1411 107.835 108.6315 108.4995 110.4911 110.0447 110.7439 108.4624 108.4024 108.6323 110.4143 110.2188 110.6778 108.469 108.3285 108.6677 111.9031 110.015 109.925 108.4833 107.9798 108.4441 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 12 6 6 13 13 13 7 7 39 39 1 1 1 18 18 18 19 19 19 1 1 1 8 8 8 19 19 19 1 1 1 8 8 8 18 18 18 2 2 2 20 20 20 21 21 21 2 2 2 9 9 9 21 21 21 2 2 2 9 9 9 20 20 20 6 6 22 22 23 23 7 7 24 24 25 25 14 14 16 16 12 12 16 16 12 12 14 14 15 15 16 16 13 13 16 16 13 13 15 15 1 1 10 10 2 2 11 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 6 6 6 12 12 7 7 7 13 13 16 16 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 19 10 17 9 20 21 11 17 10 11 14 22 23 14 22 23 14 22 23 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 24 25 15 24 25 15 24 25 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 10 4 10 4 10 5 11 5 11 5 11 1 17 1 17 4 8 4 8 3 11 3 11 2 17 2 17 5 9 5 9 3 10 3 10 13 26 13 26 12 26 12 43.0827 -78.6286 162.573 -13.1625 167.7191 46.02 165.2153 -75.9609 -18.7374 162.9573 179.3373 -0.8386 -56.2255 -177.3564 64.1642 62.2438 -58.8871 -177.3665 -169.8823 68.9868 -49.4926 64.0459 -176.2821 -56.8475 -54.5897 65.0823 -175.4832 177.2783 -63.0497 56.3848 59.6048 179.3552 -60.5218 175.7932 -64.4565 55.6666 -56.0183 63.732 -176.145 -51.8357 68.0559 -173.8463 -165.6603 -45.7687 72.329 67.3053 -172.8031 -54.7054 60.6246 -179.5544 -59.3167 177.6707 -62.5084 57.7294 -55.1553 64.6657 -175.0966 64.815 -55.8564 -175.21 -54.9841 -175.6555 64.9909 178.0493 57.3779 -61.9756 -141.5368 40.866 -19.0076 163.3952 97.5602 -80.037 -150.1738 32.7262 88.9273 -88.1727 -27.2827 155.6173 -5.4073 173.6331 177.8374 -3.1222 173.3754 -9.1722 -10.1009 167.3515 -178.1257 2.0548 5.2602 -174.5594 -4.0922 174.152 179.2311 -2.5246 179.1119 -3.8354 -4.2599 172.7928 -179.1813 0.6416 4.1464 -176.0307 -179.5223 0.4886 1.3595 -178.6296 179.8756 -0.1354 1.5524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13230 0.85932 0.94385 0.91075 0.98594 1.18809 1.27512 0.14322 0.35712 0.45808 1.13230 0.85932 0.94323 0.91167 0.98223 1.18723 1.28011 0.14392 0.36195 0.45550 1.13226 0.85944 0.94837 0.88920 1.20471 1.03402 1.23085 0.36279 0.21802 0.47628 1.13244 0.85920 0.97546 0.83836 1.33874 1.09485 0.97219 0.40686 0.18696 0.33520 1.13239 0.85931 0.96112 0.86573 1.31434 1.07664 1.03003 0.45715 0.19497 0.37730 1.17453 0.81389 0.75558 0.44425 0.70135 0.88030 0.91545 0.01005 -0.00158 -0.04566 1.17452 0.81390 0.75428 0.44539 0.71404 0.87402 0.90963 0.00587 0.00302 -0.03676 1.17422 0.81407 0.72245 0.67511 0.90964 0.88587 0.91018 0.18189 0.09216 0.20557 1.17421 0.81408 0.72240 0.67634 0.90430 0.88547 0.91881 0.16179 0.08601 0.20905 1.17412 0.81383 0.73524 0.43519 0.91042 0.89412 0.88694 0.00850 -0.15047 0.29153 1.17407 0.81388 0.73106 0.43858 0.90737 0.89920 0.90029 0.02283 -0.07616 0.30791 1.17442 0.81370 0.77919 0.30966 0.85282 0.92620 0.77223 -0.08546 -0.03987 0.17348 1.17440 0.81370 0.77821 0.30449 0.85494 0.92165 0.78039 -0.09517 -0.00638 0.17117 1.17447 0.81377 0.78457 0.29117 0.92179 0.88420 0.72013 0.08731 0.07621 0.15774 1.17448 0.81376 0.78693 0.27232 0.94321 0.87310 0.70640 0.02437 0.06193 0.16283 1.17442 0.81363 0.77609 0.35967 0.97510 0.80724 0.76072 0.09589 0.02001 0.16508 1.17417 0.81408 0.73515 0.57346 0.89291 0.94437 0.85474 0.16790 0.22263 0.26071 1.17418 0.81427 0.72487 0.69890 0.93403 0.94135 0.86414 0.23255 0.23317 0.12336 1.17420 0.81423 0.72696 0.70023 0.91090 0.89881 0.92380 0.19325 0.18053 0.22225 1.17420 0.81423 0.72685 0.70260 0.90789 0.90143 0.92467 0.18562 0.18318 0.22443 1.17418 0.81427 0.72482 0.69701 0.93449 0.94196 0.86284 0.23149 0.23934 0.12002 0.50400 0.25154 0.50562 0.24770 0.50303 0.24186 0.50273 0.25029 0.50893 0.20587 0.51189 0.24007 0.51117 0.26072 0.51016 0.25079 0.51055 0.25261 0.51223 0.27277 0.51129 0.25403 0.50992 0.24948 0.51230 0.27388 0.51083 0.25273 0.51211 0.24353 0.50943 0.24657 0.51148 0.26025 0.42623 0.17296 -1.7374 4.8969 -0.1907 5.1994 -97.0739 -141.5768 -119.0730 4.8261 1.5115 0.2214 22.1673 -22.3356 0.1682 4.8261 1.5115 0.2214 -8.2215 33.2326 -3.0998 -16.4966 50.9222 -1.9979 -0.0227 -5.4058 -2.7203 0.7222 -5860.2064 -1882.8510 -477.4303 2.8111 -45.3642 52.6411 11.0603 -82.9955 7.8047 -1525.5137 -1124.8071 -374.3743 7.4381 -6.5876 -0.2987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:18,19,20,21,17,8,9,14,15,12,13,10,11,16,6,7,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39OOOO1O1CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;;;s1s10;s2s11;s4s8s10;s5s9s11;s3s10s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726452 0.000000 4.895922 4.879981 0.000000 4.184777 6.608839 2.789312 0.000000 6.459447 4.197270 2.540051 5.325292 0.000000 1.521176 6.110132 5.197864 3.648204 7.183306 0.000000 6.074256 1.522595 5.123688 7.306849 3.706755 7.393744 0.000000 2.473441 6.452471 4.450548 2.432823 6.718315 1.539924 7.525878 0.000000 6.446490 2.495942 4.346560 6.852776 2.448031 7.571936 1.546555 7.543056 0.000000 2.481864 4.268787 2.422336 2.442636 4.303766 2.910523 5.178919 2.537845 5.030860 0.000000 4.206282 2.468474 2.413012 4.457325 2.401002 5.170546 2.883989 5.017590 2.533491 2.504368 0.000000 1.384601 3.677077 3.702027 3.708259 5.084106 2.497802 4.901521 2.838605 5.135033 1.439901 2.825690 0.000000 3.641563 1.388579 3.715299 5.230146 3.693652 4.912939 2.490322 5.129378 2.872438 2.880951 1.435365 2.426670 0.000000 2.930224 5.744659 2.941441 1.263747 5.300470 2.563098 6.626739 1.537878 6.399938 1.482562 3.883907 2.525744 4.358529 0.000000 5.648714 2.902227 2.832498 5.409483 1.295851 6.581935 2.551405 6.343566 1.519909 3.823793 1.446841 4.269740 2.500715 5.078543 0.000000 3.741511 3.769886 1.360346 3.016290 2.874436 4.329266 4.317103 3.885108 3.872566 1.430639 1.446235 2.444587 2.483482 2.566956 2.511738 0.000000 2.348613 2.379503 4.216469 4.940414 4.862993 3.748369 3.748003 4.233888 4.263395 2.508440 2.465242 1.414751 1.398757 3.842792 3.781868 2.856593 0.000000 2.470116 6.484646 5.418609 3.939742 7.349112 1.541351 7.780447 2.564308 7.770762 3.408976 5.494745 3.151749 5.320869 3.098676 6.806563 4.659651 4.276994 0.000000 2.400097 7.100932 6.643025 4.938033 8.593805 1.532390 8.452053 2.555267 8.820133 4.322168 6.483590 3.690665 6.033298 3.921518 7.922482 5.741635 4.733731 2.549110 0.000000 7.115107 2.399794 6.564188 8.727962 4.974238 8.504610 1.532213 8.815947 2.551178 6.522976 4.296289 6.068516 3.694575 7.996963 3.893504 5.738734 4.774192 8.797629 9.476105 0.000000 6.376524 2.474228 5.354873 7.447024 4.085020 7.685623 1.541585 7.627295 2.564739 5.453233 3.386913 5.244828 3.119248 6.793565 3.136143 4.633095 4.217798 8.338585 8.638954 2.548952 0.000000 3.446474 7.501121 5.039863 2.541545 7.450923 2.186787 8.550574 1.103315 8.470106 3.441711 5.940927 3.885501 6.159645 2.153095 7.204438 4.700006 5.294197 2.815649 2.889109 9.853385 8.666344 0.000000 2.735911 6.538173 4.797281 2.993656 6.964308 2.173018 7.559255 1.108769 7.720605 2.944729 5.234348 3.114688 5.274142 2.159545 6.556832 4.202236 4.379564 3.512100 2.717062 8.874124 7.444939 1.787826 0.000000 6.664042 2.800627 4.752258 7.183504 2.941586 7.755905 2.183428 7.868675 1.108873 5.361288 3.006449 5.405625 3.232045 6.729630 2.137354 4.272276 4.522164 7.745696 9.033958 2.689821 3.513506 8.760164 8.179210 0.000000 7.454273 3.461777 4.879819 7.536059 2.588130 8.551108 2.191728 8.408285 1.103671 5.900401 3.412291 6.121466 3.893676 7.200982 2.148283 4.641823 5.292293 8.783774 9.808221 2.910238 2.781571 9.311545 8.536161 1.783165 0.000000 2.543248 2.611658 5.307633 5.867545 5.827293 4.047456 4.097037 4.809909 4.886709 3.487063 3.459478 2.175192 2.171462 4.698219 4.667391 3.947635 1.091248 4.592681 4.738516 4.843627 4.570537 5.863158 4.888775 5.076960 5.917020 0.000000 2.767516 6.029234 4.607287 3.451300 6.480570 2.204193 7.221701 2.803199 7.030788 2.897643 4.809529 2.939189 4.830998 2.742695 6.021029 3.945029 4.020298 1.103593 3.515626 8.268530 7.876570 3.120372 3.832012 6.949576 8.018824 4.531288 0.000000 3.439269 7.559135 6.018595 4.126179 8.117026 2.179658 8.820953 2.854937 8.735342 4.202401 6.417865 4.153815 6.361315 3.543131 7.691779 5.444169 5.349948 1.104739 2.822459 9.868990 9.351111 2.661799 3.834858 8.704439 9.721222 5.682326 1.784708 0.000000 2.682203 6.479485 6.169892 4.981766 7.858708 2.182631 7.868138 3.514129 7.972740 4.095315 5.880701 3.504004 5.476180 4.067088 7.185214 5.275630 4.351573 1.103214 2.773905 8.725921 8.534955 3.840280 4.337950 7.852125 9.033220 4.432399 1.792466 1.791912 0.000000 2.625427 7.102625 7.270811 5.803651 9.036440 2.179519 8.539097 3.510044 9.003125 4.885163 6.818120 4.001368 6.176532 4.725852 8.253985 6.255111 4.807957 2.774238 1.103642 9.415819 8.836296 3.894294 3.729121 9.128847 10.036862 4.591380 3.785660 3.149419 2.541264 0.000000 3.388018 8.114242 7.179066 5.119097 9.299300 2.174368 9.440557 2.843178 9.715270 4.998178 7.313122 4.591625 6.990501 4.305217 8.730594 6.427514 5.735872 2.829134 1.104345 10.501521 9.628084 2.739000 3.085978 9.911584 10.689780 5.806304 3.846366 2.653929 3.160713 1.791522 0.000000 2.637143 7.095462 6.807669 5.200471 8.699775 2.182558 8.392034 2.784040 8.880676 4.510600 6.569298 3.845815 6.075559 4.164697 8.005664 5.886000 4.793727 3.508172 1.103426 9.441404 8.389158 3.237085 2.483930 9.215604 9.823688 4.755842 4.360693 3.840823 3.774736 1.790100 1.793258 0.000000 7.127615 2.632157 7.218429 9.179583 5.854570 8.590459 2.178027 8.996457 3.509019 6.874215 4.866147 6.226905 4.005172 8.340864 4.705866 6.267602 4.855702 8.990061 9.409558 1.103162 2.765937 10.068439 8.968021 3.719563 3.901992 4.703125 8.584511 10.083872 8.846633 9.279884 10.474024 9.297432 0.000000 8.112439 3.389541 7.072852 9.419340 5.172360 9.475737 2.176517 9.687498 2.822391 7.329406 4.968204 7.006428 4.592270 8.781297 4.283886 6.407230 5.764396 9.776156 10.483787 1.104461 2.839196 10.712030 9.721742 3.011560 2.747419 5.901835 9.197733 10.831867 9.751783 10.467249 11.498706 10.423397 1.791301 0.000000 7.146066 2.624680 6.729497 8.842637 5.190675 8.495996 2.181560 8.929534 2.790740 6.632336 4.483740 6.141788 3.857093 8.108264 4.116650 5.890320 4.859217 8.602184 9.499776 1.103419 3.506986 9.934512 9.113441 2.471703 3.290993 4.889442 8.032745 9.666272 8.442879 9.360955 10.504439 9.586016 1.788873 1.793743 0.000000 5.885506 2.779609 4.555236 6.566149 3.615998 7.084431 2.205439 6.848275 2.804845 4.737526 2.883411 4.716798 2.904244 5.977573 2.801233 3.911172 3.932972 7.825285 8.071406 3.516400 1.103675 7.856824 6.615163 3.849542 3.069426 4.472214 7.367644 8.784123 8.148438 8.392665 9.009631 7.786793 3.782994 3.852089 4.360645 0.000000 6.357801 2.676629 6.123321 7.948715 5.115637 7.748225 2.181079 7.806970 3.515539 5.842462 4.066079 5.396578 3.454936 7.169457 4.092034 5.252918 4.278270 8.507380 8.533334 2.779386 1.103016 8.881952 7.530736 4.344196 3.814528 4.388267 8.174804 9.543857 8.622741 8.657105 9.565643 8.196448 2.538950 3.184441 3.772372 1.790705 0.000000 7.449411 3.443084 5.940878 8.213145 4.313657 8.724318 2.181302 8.582922 2.853908 6.368076 4.188564 6.282876 4.130003 7.668313 3.601917 5.413740 5.295784 9.359640 9.704593 2.815238 1.104856 9.596033 8.386311 3.812873 2.626126 5.667174 8.847479 10.355553 9.583993 9.928630 10.677944 9.439514 3.125183 2.657471 3.839468 1.786511 1.791222 0.000000 5.682650 4.758634 1.045022 3.813141 1.578991 6.134551 4.702808 5.462575 3.709129 3.276121 2.382801 4.392492 3.813061 3.970044 2.222365 1.949543 4.620705 6.318203 7.577890 6.105960 4.958147 6.081942 5.763139 4.146536 4.077103 5.693137 5.459816 6.964938 6.991724 8.150167 8.164975 7.718112 6.863724 6.480411 6.295300 4.233510 5.854819 5.390166 0.000000 0.6112099 0.1934261 0.1581485 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11560 LenP2D= 37135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 239 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -994.922955160795 -994.983725638495 -0.060770477700 -994.419895189694 0.563830448801 -995.246751276331 -0.826856086636 -995.166733036433 0.080018239898 -995.346022909632 -0.179289873199 -995.382088923558 -0.036066013926 -995.384288623093 -0.002199699535 -995.385052263158 -0.000763640065 -995.385212575827 -0.000160312669 -995.385289823405 -0.000077247577 -995.385300216326 -0.000010392921 -995.385347253602 -0.000047037276 -995.385350357232 -0.000003103631 -995.385348629441 0.000001727792 -995.385350997863 -0.000002368422 -995.385351070441 -0.000000072578 -995.385351072185 -0.000000001744 -995.385351072370 -0.000000000185 -995.385351072390 -0.000000000020 -995.385351072427 -0.000000000036 -995.385351072 21 9.918763110804e+02 -5.829805951904e+03 2.090389167451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.83544968e-01 1.92656940e+00 -7.50402273e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010853177 0.015387400 -0.003646058 -0.009674522 0.015315150 0.005597149 -0.018453700 -0.044277460 0.001058683 0.012830402 -0.083274426 0.006415764 -0.005269562 -0.083987085 0.000041045 0.002030061 0.009962508 -0.004268711 -0.002378852 0.007401335 0.003757210 0.011996737 -0.001624863 -0.009025440 -0.014642188 -0.001393400 0.008744438 -0.003373323 -0.000078404 0.001778043 0.000771618 0.002203157 -0.001357913 -0.014331692 -0.001578414 -0.000582681 0.012694293 -0.000141475 0.000101233 -0.001626946 0.066956219 -0.004406278 0.005897428 0.064576095 -0.002376359 -0.001678110 0.012484123 0.000371304 -0.000413205 -0.003351789 -0.000039985 0.001387633 -0.002344643 0.010804995 0.008131038 0.004995882 -0.000903647 -0.008250327 0.005585258 0.000603420 -0.000921749 -0.000564130 -0.011351323 -0.004174523 0.000708346 0.002771535 -0.002126026 0.003512713 0.000927677 0.002715458 0.002269932 -0.002245617 0.004994032 0.001021288 -0.001843766 -0.000109578 0.002540892 -0.000031539 -0.002359942 -0.003546961 -0.000134758 0.005629205 -0.001971742 -0.000797780 0.000096488 0.004604023 -0.001043716 -0.000980696 0.001519792 0.003921339 0.005542222 -0.002795212 0.000860878 -0.002134672 -0.002529404 -0.003674573 0.001163239 0.000989108 -0.003709916 -0.005559865 -0.002938373 -0.001109282 0.001989170 -0.002803269 0.003497954 0.002506361 -0.003882432 0.000030622 -0.000205937 0.004030595 0.001470212 -0.005764167 -0.002212145 0.000405813 0.013201021 0.019231810 -0.000609973 0.083987085 0.015648557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.406297337337 -995.406351659638 -0.000054322301 -995.406329043742 0.000022615896 -995.406355493375 -0.000026449633 -995.406356454747 -0.000000961373 -995.406356506928 -0.000000052181 -995.406356515353 -0.000000008425 -995.406356515927 -0.000000000574 -995.406356516062 -0.000000000135 -995.406356516040 0.000000000022 -995.406356516079 -0.000000000040 -995.406356516 11 9.907342370048e+02 -5.785143875698e+03 2.068652527037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811421 -18.809051 -18.784920 -18.773084 -18.740486 -10.005075 -9.998569 -9.995901 -9.995716 -9.995232 -9.987421 -9.984409 -9.930055 -9.927291 -9.924476 -9.912917 -9.910313 -9.906758 -9.906607 -9.900676 -9.899877 -0.992399 -0.988029 -0.985901 -0.952502 -0.935401 -0.796641 -0.766754 -0.757923 -0.726737 -0.693387 -0.674774 -0.656510 -0.646862 -0.640638 -0.605424 -0.583106 -0.558170 -0.534918 -0.528483 -0.505730 -0.482843 -0.464189 -0.462078 -0.447111 -0.441609 -0.430711 -0.422700 -0.412857 -0.406618 -0.395117 -0.392116 -0.387539 -0.384555 -0.376527 -0.364916 -0.362029 -0.358109 -0.355714 -0.354056 -0.346576 -0.344264 -0.341282 -0.337192 -0.333205 -0.330369 -0.323112 -0.316525 -0.308889 -0.298970 -0.290981 -0.287803 -0.247836 -0.227262 -0.217632 -0.207140 -0.185784 -0.102874 -0.082973 -0.023866 0.007280 0.026967 0.039001 0.065370 0.076046 0.084373 0.091225 0.096482 0.100393 0.107206 0.107601 0.119989 0.121399 0.125670 0.130055 0.135039 0.141450 0.146481 0.148370 0.152666 0.155834 0.159994 0.166120 0.166923 0.172142 0.178890 0.182138 0.182869 0.188292 0.192325 0.197184 0.207890 0.212148 0.223044 0.230006 0.233184 0.239354 0.243747 0.250679 0.255195 0.266898 0.275915 0.278939 0.281562 0.288853 0.295633 0.304563 0.314599 0.318564 0.320507 0.325179 0.331917 0.336472 0.345211 0.349695 0.354605 0.360071 0.367595 0.374754 0.381493 0.388973 0.395900 0.398404 0.401542 0.412226 0.419868 0.427244 0.431417 0.440572 0.448273 0.462052 0.469351 0.483489 0.486691 0.492985 0.506696 0.509647 0.520276 0.531175 0.546231 0.547549 0.553883 0.583812 0.590573 0.598571 0.611916 0.621096 0.663714 0.674728 0.708299 0.742992 0.769590 0.776064 0.790480 0.801853 0.817575 0.822435 0.834088 0.847723 0.860071 0.866379 0.878499 0.884578 0.893177 0.913846 0.933187 0.945930 0.947740 0.970939 0.994173 0.995158 1.020696 1.028864 1.053033 1.059842 1.065351 1.075272 1.081842 1.084837 1.088529 1.102299 1.105812 1.121010 1.131747 1.133598 1.141552 1.147952 1.160100 1.171976 1.178627 1.188274 1.224650 1.226513 1.260434 1.262977 1.302412 1.312822 1.356905 1.389732 1.403887 1.647712 1.693711 1.756729 1.815305 1.840554 22.290579 22.475169 22.489502 22.516087 22.538681 22.580492 22.592755 22.612788 22.619233 22.625996 22.633145 22.645103 22.653906 22.710709 22.724404 22.782362 41.519568 41.537413 41.566095 41.567846 41.583835 29.115613 29.115388 29.115178 29.117196 29.116828 15.955587 15.954950 15.955188 15.961587 15.954643 15.961371 15.955922 15.950646 15.954142 15.951752 15.951983 15.954053 15.955409 15.955319 15.955236 15.955488 2.424029 2.491901 2.496636 2.685779 2.648580 1.632006 1.590320 1.578044 1.769594 1.699858 1.583342 1.487072 1.362049 1.354306 1.746783 1.700152 1.687277 1.760775 1.764464 1.516555 1.510367 1.438290 1.594492 1.573803 1.256137 1.227878 1.194068 1.163704 1.523695 1.327709 1.426424 1.406651 1.754644 1.371942 1.440527 1.304723 1.274788 1.269012 1.682660 1.410148 1.441472 1.666073 1.410373 1.454254 1.483484 1.446479 2.093565 1.737429 1.738278 2.180791 2.031616 2.125544 2.446753 1.884638 1.792369 2.439340 2.040874 2.041636 1.791464 1.966981 2.360288 2.307195 1.119836 1.190204 1.983281 1.296323 1.376027 1.173424 1.313707 1.639872 1.727385 1.352676 1.356202 1.106768 1.333252 1.076364 1.376699 1.156538 1.291837 1.292348 1.263128 1.059602 1.285755 1.525487 1.521233 1.504069 1.485588 1.477446 1.823062 1.604551 1.922687 1.507437 1.543973 1.935292 1.818821 1.734299 1.767852 1.787045 1.731340 1.924166 1.476656 1.446563 1.321485 2.097162 1.745659 1.774958 1.588650 1.397988 1.365828 1.891006 1.576402 1.816025 1.926134 1.944193 1.933985 2.137255 2.162165 1.721313 2.336712 2.205718 2.547343 2.270075 2.178574 2.336805 1.891823 2.018045 2.028221 2.472243 1.945492 2.237581 2.546414 2.125822 2.125253 1.872198 1.820275 2.011246 1.869606 2.136865 2.334229 2.032776 1.962826 2.209747 2.748067 2.800500 2.168507 2.395882 2.692498 2.298731 2.522120 2.467190 2.456793 2.606953 2.516138 2.585000 2.499572 2.702345 2.623368 2.609457 2.535811 2.545799 2.770998 2.752303 2.730790 2.874585 2.978016 2.982829 3.080126 2.787534 2.865039 2.870509 2.824987 2.929567 2.695162 2.747017 2.699429 2.771959 2.772558 2.842976 2.842038 2.886413 2.812673 2.724921 2.763072 2.735569 2.766451 2.714020 2.891847 2.901951 2.935282 2.923268 2.873059 2.794206 3.065673 2.726303 3.073795 3.043286 2.864099 2.965433 2.831048 5.246322 5.176807 5.213887 5.375570 5.482837 57.412136 57.419961 57.419832 57.412304 57.410177 57.407702 57.410946 57.380895 57.383100 57.399091 57.399207 57.386602 57.380593 57.394727 57.401479 57.384680 105.843507 105.845223 105.841677 105.842995 105.840440 9.907342370048D+02 PT4798S 2018-04-11T22:03:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.253795 -0.257477 -0.355944 -0.140251 -0.268972 0.351858 0.342087 -0.571134 -0.552446 0.000590 -0.119034 0.323641 0.302606 0.088633 0.180661 0.052164 -0.640133 -0.740825 -0.745157 -0.745101 -0.740443 0.244457 0.246672 0.255117 0.246982 0.285209 0.248045 0.228110 0.239052 0.236842 0.215005 0.234680 0.240598 0.213826 0.236437 0.244358 0.244004 0.228268 0.400810 0.00000 -10.00507 -9.99857 -9.99590 -9.99572 -9.99523 -9.98742 -9.98441 -9.93006 -9.92729 -9.92448 -9.91292 -9.91031 -9.90676 -9.90661 -9.90068 -9.89988 -0.99240 -0.98803 -0.98590 -0.95250 -0.93540 -0.79664 -0.76675 -0.75792 -0.72674 -0.69339 -0.67477 -0.65651 -0.64686 -0.64064 -0.60542 -0.58311 -0.55817 -0.53492 -0.52848 -0.50573 -0.48284 -0.46419 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0.59057 0.59857 0.61192 0.62110 0.66371 0.67473 0.70830 0.74299 0.76959 0.77606 0.79048 0.80185 0.81757 0.82243 0.83409 0.84772 0.86007 0.86638 0.87850 0.88458 0.89318 0.91385 0.93319 0.94593 0.94774 0.97094 0.99417 0.99516 1.02070 1.02886 1.05303 1.05984 1.06535 1.07527 1.08184 1.08484 1.08853 1.10230 1.10581 1.12101 1.13175 1.13360 1.14155 1.14795 1.16010 1.17198 1.17863 1.18827 1.22465 1.22651 1.26043 1.26298 1.30241 1.31282 1.35690 1.38973 1.40389 1.64771 1.69371 1.75673 1.81531 1.84055 22.29058 22.47517 22.48950 22.51609 22.53868 22.58049 22.59276 22.61279 22.61923 22.62600 22.63314 22.64510 22.65391 22.71071 22.72440 22.78236 41.51957 41.53741 41.56610 41.56785 41.58384 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13237 0.85927 0.94726 0.92332 0.97192 1.17425 1.27146 0.16415 0.36047 0.46258 1.13238 0.85927 0.94734 0.92365 0.96720 1.17508 1.27358 0.16635 0.36654 0.45806 1.13233 0.85936 0.95340 0.89771 1.20383 1.02770 1.21716 0.33663 0.23865 0.47594 1.13256 0.85911 0.97984 0.86332 1.32883 1.05975 0.97073 0.42218 0.21046 0.35035 1.13249 0.85923 0.96344 0.89969 1.30109 1.03591 1.04164 0.45877 0.21797 0.40105 1.17458 0.81389 0.75317 0.46678 0.69977 0.86514 0.90590 0.01664 0.01006 -0.03050 1.17458 0.81390 0.75177 0.47111 0.71543 0.85650 0.89737 0.01504 0.01562 -0.02282 1.17424 0.81408 0.72306 0.67298 0.90734 0.88144 0.90609 0.18241 0.09399 0.19873 1.17422 0.81409 0.72349 0.67202 0.89988 0.88185 0.91884 0.15646 0.08486 0.20498 1.17418 0.81386 0.73459 0.45910 0.90194 0.88232 0.87511 -0.00867 -0.19731 0.28997 1.17412 0.81390 0.73132 0.45516 0.90040 0.89389 0.88966 -0.00640 -0.05827 0.30745 1.17448 0.81373 0.77606 0.36038 0.84016 0.91163 0.76550 -0.07880 -0.04117 0.18046 1.17445 0.81374 0.77508 0.33758 0.84609 0.90823 0.77612 -0.08497 -0.00156 0.17572 1.17458 0.81380 0.78353 0.33941 0.90385 0.86653 0.70352 0.09228 0.06550 0.16864 1.17458 0.81379 0.78416 0.32211 0.93457 0.84959 0.69224 0.02069 0.04249 0.17526 1.17448 0.81366 0.77267 0.40913 0.95847 0.80222 0.75206 0.06830 0.03006 0.16946 1.17420 0.81408 0.73633 0.58270 0.88918 0.94586 0.84384 0.17076 0.21225 0.25739 1.17422 0.81428 0.72409 0.70743 0.92990 0.93663 0.85633 0.22332 0.22399 0.12416 1.17422 0.81425 0.72592 0.70718 0.89881 0.89776 0.92518 0.17834 0.17741 0.22194 1.17422 0.81425 0.72594 0.70905 0.89398 0.90204 0.92654 0.16961 0.18055 0.22404 1.17422 0.81429 0.72402 0.70504 0.93047 0.93817 0.85409 0.22117 0.23203 0.12003 0.50639 0.24815 0.50581 0.24772 0.50429 0.23965 0.50553 0.24662 0.50648 0.21028 0.50972 0.24266 0.50764 0.26945 0.50889 0.25829 0.50859 0.25708 0.50805 0.27792 0.50916 0.25938 0.50846 0.25348 0.50805 0.27940 0.50886 0.25773 0.50977 0.24588 0.50847 0.25295 0.50788 0.26973 0.43553 0.18292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267045 -0.269456 -0.342716 -0.177142 -0.311283 0.324561 0.311500 -0.554346 -0.530703 0.074901 -0.101230 0.297570 0.279503 0.088351 0.190532 0.049492 -0.626590 -0.714347 -0.721007 -0.720206 -0.713523 0.245465 0.246468 0.256065 0.247847 0.283240 0.247624 0.222918 0.232825 0.234337 0.214031 0.231461 0.238057 0.212551 0.233411 0.244359 0.238579 0.222394 0.381551 0.00000 -6.80018360e-01 2.25628196e+00 -7.23238347e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7284 5.7349 -0.1838 5.9925 -94.4075 -145.4607 -119.8150 4.9195 2.2649 -0.1021 25.4869 -25.5663 0.0794 4.9195 2.2649 -0.1021 -10.0633 44.1560 -4.0391 -15.6694 55.4343 -2.4310 -0.3155 -5.1332 -2.5142 -0.2106 -5966.0564 -1954.4658 -485.5497 7.1440 -14.4119 47.6944 10.9619 -67.0192 10.2318 -1568.6260 -1162.6143 -381.3485 6.0301 12.7300 -0.7873 0 -995.4063565 4.036E-9 9.642E-5 18.9488834,-19.0078999,0.0590165,3.657492,1.6839187,-0.0759401 C01 [X(C16H18O5)] -0.6800184 2.256282 -0.0723238 @ -0.000002688 0.000109635 0.000017705 -0.000003329 0.000101239 -0.000109546 -0.000495036 -0.000205277 0.000065654 0.000033469 -0.000037177 0.000011639 0.000346129 -0.000072677 -0.000172548 0.000066561 -0.000065113 0.000034779 -0.000068012 -0.000028655 -0.000037626 -0.000089024 0.000130364 0.000107809 0.000057658 0.000056393 -0.000150648 -0.000081488 0.000293586 0.000059566 0.000006492 0.000164964 -0.000122979 -0.000052325 -0.000104903 -0.000004948 0.000059904 -0.000089196 0.000000951 0.000097935 -0.000102418 -0.000066092 -0.000008537 0.000012425 0.000393461 0.000091013 0.000140774 -0.000001483 -0.000012092 -0.000011082 0.000026402 0.000051353 0.000034699 -0.000090131 0.000107620 -0.000024732 -0.000068446 -0.000122305 -0.000032209 0.000057996 -0.000018431 0.000052104 0.000139180 0.000026041 -0.000032143 0.000015213 0.000037846 -0.000024836 -0.000006552 -0.000003194 -0.000001212 -0.000015916 -0.000013195 -0.000012409 -0.000005219 0.000004573 0.000014741 -0.000002942 -0.000057255 -0.000036059 0.000018020 0.000004800 -0.000031288 0.000008850 -0.000024472 0.000000691 0.000016736 -0.000058995 0.000013868 0.000019689 0.000033627 0.000020553 0.000034040 0.000010651 -0.000008116 -0.000014424 0.000055008 0.000023358 -0.000019337 -0.000028430 0.000019288 -0.000038575 -0.000005439 0.000004069 0.000009184 0.000060080 -0.000036353 -0.000023430 0.000028171 -0.000004251 -0.000027885 -0.000014598 -0.000026730 -0.000019738 -0.000020083 -0.000205914 -0.000038411 272.16819999999984 AuxInfo=1/0/N:18,19,20,21,17,8,9,14,15,12,13,10,11,16,6,7,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39OOOO1O1CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;;;s1s10;s2s11;s4s8s10;s5s9s11;s3s10s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000290899 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,20,21,17,8,9,14,15,12,13,10,11,16,6,7,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39OOOO1O1CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;;;s1s10;s2s11;s4s8s10;s5s9s11;s3s10s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27342.inp" -scrdir="/scratch/" chk=000290899-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 000290899 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000498 0.000098 0.027977 0.007406 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.369351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.3507263948 246 576 246 77 77 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:18,19,20,21,17,8,9,14,15,12,13,10,11,16,6,7,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39OOOO1O1CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;;;s1s10;s2s11;s4s8s10;s5s9s11;s3s10s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726453 0.000000 4.895922 4.879982 0.000000 4.184776 6.608839 2.789312 0.000000 6.459447 4.197271 2.540051 5.325292 0.000000 1.521176 6.110132 5.197864 3.648203 7.183306 0.000000 6.074256 1.522594 5.123689 7.306850 3.706755 7.393745 0.000000 2.473441 6.452472 4.450547 2.432823 6.718314 1.539924 7.525879 0.000000 6.446490 2.495942 4.346561 6.852776 2.448032 7.571936 1.546555 7.543056 0.000000 2.481863 4.268787 2.422335 2.442637 4.303766 2.910523 5.178919 2.537846 5.030860 0.000000 4.206281 2.468474 2.413012 4.457325 2.401002 5.170546 2.883990 5.017590 2.533492 2.504368 0.000000 1.384601 3.677078 3.702027 3.708258 5.084106 2.497802 4.901522 2.838605 5.135033 1.439901 2.825690 0.000000 3.641562 1.388580 3.715300 5.230147 3.693653 4.912939 2.490322 5.129379 2.872438 2.880951 1.435366 2.426670 0.000000 2.930224 5.744659 2.941440 1.263746 5.300469 2.563098 6.626739 1.537878 6.399938 1.482562 3.883907 2.525744 4.358530 0.000000 5.648713 2.902227 2.832499 5.409483 1.295851 6.581934 2.551405 6.343566 1.519909 3.823792 1.446841 4.269740 2.500715 5.078543 0.000000 3.741511 3.769886 1.360346 3.016290 2.874435 4.329267 4.317103 3.885109 3.872565 1.430639 1.446234 2.444587 2.483482 2.566956 2.511737 0.000000 2.348614 2.379503 4.216468 4.940414 4.862993 3.748369 3.748003 4.233889 4.263395 2.508440 2.465241 1.414751 1.398757 3.842792 3.781867 2.856593 0.000000 2.470115 6.484647 5.418609 3.939742 7.349112 1.541351 7.780447 2.564307 7.770762 3.408976 5.494745 3.151749 5.320869 3.098676 6.806562 4.659651 4.276994 0.000000 2.400097 7.100933 6.643026 4.938033 8.593806 1.532391 8.452053 2.555268 8.820133 4.322169 6.483590 3.690665 6.033298 3.921519 7.922482 5.741636 4.733731 2.549110 0.000000 7.115108 2.399794 6.564189 8.727962 4.974239 8.504610 1.532213 8.815948 2.551179 6.522976 4.296290 6.068517 3.694576 7.996963 3.893505 5.738734 4.774192 8.797629 9.476106 0.000000 6.376524 2.474228 5.354873 7.447025 4.085021 7.685623 1.541585 7.627295 2.564739 5.453233 3.386914 5.244828 3.119248 6.793565 3.136143 4.633095 4.217797 8.338585 8.638954 2.548952 0.000000 3.446474 7.501121 5.039863 2.541544 7.450923 2.186786 8.550574 1.103314 8.470106 3.441711 5.940926 3.885500 6.159645 2.153095 7.204438 4.700007 5.294197 2.815649 2.889110 9.853386 8.666344 0.000000 2.735912 6.538174 4.797281 2.993656 6.964308 2.173019 7.559255 1.108770 7.720605 2.944729 5.234348 3.114688 5.274142 2.159546 6.556832 4.202237 4.379565 3.512101 2.717063 8.874125 7.444939 1.787826 0.000000 6.664042 2.800627 4.752259 7.183504 2.941586 7.755906 2.183428 7.868675 1.108872 5.361288 3.006450 5.405625 3.232045 6.729630 2.137355 4.272276 4.522164 7.745697 9.033959 2.689822 3.513506 8.760164 8.179211 0.000000 7.454273 3.461777 4.879820 7.536060 2.588131 8.551109 2.191728 8.408286 1.103671 5.900401 3.412291 6.121467 3.893676 7.200983 2.148283 4.641823 5.292293 8.783774 9.808222 2.910238 2.781571 9.311546 8.536162 1.783165 0.000000 2.543249 2.611658 5.307633 5.867545 5.827293 4.047456 4.097036 4.809909 4.886709 3.487063 3.459477 2.175192 2.171461 4.698219 4.667391 3.947635 1.091248 4.592681 4.738517 4.843627 4.570537 5.863159 4.888776 5.076960 5.917020 0.000000 2.767515 6.029235 4.607287 3.451300 6.480570 2.204193 7.221701 2.803199 7.030787 2.897643 4.809529 2.939189 4.830998 2.742695 6.021028 3.945029 4.020298 1.103593 3.515627 8.268531 7.876570 3.120372 3.832012 6.949576 8.018824 4.531289 0.000000 3.439269 7.559135 6.018595 4.126179 8.117026 2.179658 8.820953 2.854937 8.735342 4.202402 6.417865 4.153815 6.361315 3.543131 7.691779 5.444170 5.349948 1.104738 2.822459 9.868990 9.351111 2.661800 3.834859 8.704439 9.721222 5.682326 1.784707 0.000000 2.682203 6.479486 6.169892 4.981765 7.858708 2.182631 7.868138 3.514129 7.972740 4.095316 5.880701 3.504004 5.476180 4.067088 7.185214 5.275631 4.351573 1.103214 2.773905 8.725922 8.534955 3.840280 4.337950 7.852126 9.033221 4.432399 1.792466 1.791911 0.000000 2.625427 7.102625 7.270811 5.803650 9.036439 2.179519 8.539097 3.510044 9.003124 4.885164 6.818120 4.001367 6.176532 4.725852 8.253984 6.255111 4.807958 2.774238 1.103642 9.415819 8.836296 3.894294 3.729122 9.128847 10.036862 4.591380 3.785659 3.149418 2.541263 0.000000 3.388018 8.114242 7.179066 5.119096 9.299300 2.174368 9.440557 2.843178 9.715270 4.998178 7.313122 4.591625 6.990501 4.305217 8.730594 6.427515 5.735873 2.829133 1.104346 10.501521 9.628084 2.739000 3.085978 9.911584 10.689781 5.806305 3.846366 2.653929 3.160713 1.791523 0.000000 2.637142 7.095462 6.807668 5.200470 8.699774 2.182558 8.392034 2.784040 8.880675 4.510599 6.569297 3.845814 6.075558 4.164697 8.005664 5.885999 4.793727 3.508171 1.103425 9.441404 8.389157 3.237085 2.483930 9.215604 9.823688 4.755842 4.360693 3.840822 3.774735 1.790100 1.793259 0.000000 7.127615 2.632156 7.218429 9.179583 5.854570 8.590459 2.178027 8.996457 3.509019 6.874214 4.866147 6.226906 4.005171 8.340865 4.705866 6.267601 4.855702 8.990060 9.409558 1.103162 2.765937 10.068439 8.968021 3.719563 3.901992 4.703125 8.584510 10.083872 8.846633 9.279884 10.474024 9.297432 0.000000 8.112439 3.389541 7.072852 9.419340 5.172360 9.475737 2.176516 9.687498 2.822391 7.329406 4.968204 7.006428 4.592270 8.781297 4.283886 6.407229 5.764396 9.776155 10.483787 1.104461 2.839196 10.712030 9.721743 3.011559 2.747419 5.901834 9.197733 10.831866 9.751783 10.467249 11.498706 10.423397 1.791301 0.000000 7.146066 2.624680 6.729498 8.842638 5.190675 8.495997 2.181561 8.929534 2.790741 6.632336 4.483741 6.141788 3.857094 8.108265 4.116651 5.890320 4.859217 8.602184 9.499776 1.103419 3.506986 9.934513 9.113442 2.471704 3.290993 4.889441 8.032745 9.666271 8.442880 9.360954 10.504439 9.586016 1.788873 1.793743 0.000000 5.885506 2.779609 4.555237 6.566149 3.615998 7.084432 2.205439 6.848276 2.804845 4.737526 2.883412 4.716799 2.904245 5.977574 2.801234 3.911172 3.932972 7.825285 8.071406 3.516400 1.103675 7.856824 6.615163 3.849542 3.069427 4.472214 7.367644 8.784123 8.148438 8.392666 9.009631 7.786793 3.782994 3.852089 4.360646 0.000000 6.357800 2.676628 6.123321 7.948714 5.115637 7.748225 2.181078 7.806969 3.515539 5.842461 4.066079 5.396577 3.454935 7.169456 4.092034 5.252917 4.278268 8.507379 8.533334 2.779385 1.103015 8.881951 7.530735 4.344196 3.814528 4.388266 8.174803 9.543856 8.622740 8.657104 9.565643 8.196447 2.538949 3.184441 3.772372 1.790705 0.000000 7.449411 3.443084 5.940878 8.213145 4.313658 8.724319 2.181302 8.582923 2.853908 6.368076 4.188564 6.282877 4.130003 7.668314 3.601918 5.413740 5.295784 9.359641 9.704594 2.815238 1.104857 9.596034 8.386312 3.812873 2.626126 5.667174 8.847480 10.355553 9.583994 9.928631 10.677945 9.439515 3.125183 2.657471 3.839469 1.786511 1.791223 0.000000 5.682649 4.758634 1.045023 3.813142 1.578990 6.134551 4.702808 5.462575 3.709128 3.276121 2.382801 4.392492 3.813061 3.970045 2.222364 1.949543 4.620705 6.318203 7.577891 6.105960 4.958147 6.081942 5.763140 4.146535 4.077103 5.693136 5.459816 6.964938 6.991724 8.150167 8.164976 7.718111 6.863723 6.480410 6.295300 4.233509 5.854818 5.390166 0.000000 C16H18O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:18,19,20,21,17,8,9,14,15,12,13,10,11,16,6,7,4,5,3,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(20,21)/CRV:5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:39OOOO1O1CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;;;s1s10;s2s11;s4s8s10;s5s9s11;s3s10s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6112098 0.1934260 0.1581485 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= 13203 NPrTT= 67656 LenC2= 11560 LenP2D= 37135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -994.947345901413 -994.999857805994 -0.052511904581 -994.481894955863 0.517962850131 -995.239134650763 -0.757239694900 -995.224432225350 0.014702425413 -995.361600846477 -0.137168621127 -995.403682017234 -0.042081170757 -995.405351690560 -0.001669673326 -995.406223869236 -0.000872178677 -995.406351023015 -0.000127153779 -995.406392413651 -0.000041390636 -995.406396978566 -0.000004564915 -995.406324370036 0.000072608530 -995.406326920524 -0.000002550487 -995.406325289284 0.000001631239 -995.406327219859 -0.000001930575 -995.406327287501 -0.000000067642 -995.406327289910 -0.000000002409 -995.406327290016 -0.000000000106 -995.406327290048 -0.000000000031 -995.406327290049 -0.000000000001 -995.406327290 21 9.907343629850e+02 -5.785144052585e+03 2.068652635915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.03D+02 1.43D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.37D+02 1.82D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.17D+00 8.56D-02. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.68D-04 1.42D-03. 78 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.10D-08 1.80D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 6.27D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.75D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.866 -3.636 195.724 7.948 0.113 119.660 514.756 -20.215 465.003 25.894 0.362 190.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4864.100S 2018-04-11T22:23:50.000+02:00 -18.81142 -18.80905 -18.78492 -18.77308 -18.74049 -10.00507 -9.99857 -9.99590 -9.99571 -9.99523 -9.98742 -9.98441 -9.93005 -9.92729 -9.92447 -9.91291 -9.91031 -9.90676 -9.90661 -9.90068 -9.89988 -0.99240 -0.98803 -0.98590 -0.95250 -0.93540 -0.79664 -0.76675 -0.75792 -0.72673 -0.69339 -0.67477 -0.65651 -0.64686 -0.64064 -0.60542 -0.58310 -0.55817 -0.53492 -0.52848 -0.50573 -0.48284 -0.46419 -0.46208 -0.44711 -0.44161 -0.43071 -0.42270 -0.41286 -0.40662 -0.39512 -0.39212 -0.38754 -0.38455 -0.37653 -0.36492 -0.36203 -0.35811 -0.35571 -0.35406 -0.34658 -0.34426 -0.34128 -0.33719 -0.33320 -0.33037 -0.32311 -0.31652 -0.30889 -0.29897 -0.29098 -0.28780 -0.24783 -0.22726 -0.21763 -0.20714 -0.18578 -0.10287 -0.08297 -0.02386 0.00728 0.02697 0.03900 0.06537 0.07605 0.08437 0.09123 0.09648 0.10039 0.10721 0.10761 0.11999 0.12140 0.12567 0.13006 0.13505 0.14145 0.14648 0.14838 0.15267 0.15584 0.16001 0.16613 0.16692 0.17214 0.17889 0.18214 0.18287 0.18829 0.19233 0.19719 0.20789 0.21215 0.22305 0.23001 0.23319 0.23935 0.24375 0.25068 0.25520 0.26690 0.27593 0.27895 0.28158 0.28885 0.29564 0.30456 0.31461 0.31858 0.32051 0.32517 0.33192 0.33648 0.34522 0.34970 0.35460 0.36007 0.36760 0.37475 0.38149 0.38898 0.39590 0.39841 0.40154 0.41223 0.41987 0.42725 0.43143 0.44058 0.44828 0.46205 0.46936 0.48349 0.48670 0.49299 0.50670 0.50966 0.52028 0.53118 0.54624 0.54758 0.55389 0.58383 0.59058 0.59857 0.61192 0.62110 0.66372 0.67473 0.70830 0.74300 0.76958 0.77607 0.79048 0.80186 0.81758 0.82244 0.83409 0.84773 0.86008 0.86638 0.87850 0.88458 0.89318 0.91385 0.93319 0.94593 0.94774 0.97094 0.99418 0.99516 1.02070 1.02887 1.05303 1.05985 1.06535 1.07527 1.08184 1.08483 1.08854 1.10230 1.10581 1.12101 1.13174 1.13360 1.14156 1.14795 1.16011 1.17198 1.17864 1.18827 1.22465 1.22652 1.26045 1.26298 1.30243 1.31283 1.35691 1.38973 1.40389 1.64771 1.69371 1.75673 1.81531 1.84056 22.29058 22.47517 22.48950 22.51609 22.53868 22.58050 22.59276 22.61279 22.61923 22.62600 22.63314 22.64511 22.65391 22.71071 22.72441 22.78236 41.51957 41.53741 41.56610 41.56785 41.58384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267061 -0.269507 -0.342717 -0.177131 -0.311278 0.324541 0.311556 -0.554300 -0.530750 0.074948 -0.101186 0.297637 0.279562 0.088297 0.190514 0.049474 -0.626670 -0.714358 -0.720986 -0.720194 -0.713548 0.245451 0.246462 0.256069 0.247848 0.283249 0.247628 0.222921 0.232827 0.234332 0.214025 0.231455 0.238054 0.212546 0.233407 0.244356 0.238579 0.222395 0.381551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.267061 -0.269507 0.038834 -0.177131 -0.311278 0.324541 0.311556 -0.062387 -0.026832 0.074948 -0.101186 0.297637 0.279562 0.088297 0.190514 0.049474 -0.343421 -0.010982 -0.041174 -0.036187 -0.008217 0.00000 -6.82333702e-01 -2.25662385e+00 2.55259869e-02 2.98866360e+02 -3.63596391e+00 1.95723874e+02 7.94840978e+00 1.12676706e-01 1.19659862e+02 -13.2512 -8.1138 -6.3238 -0.0004 -0.0004 0.0005 38.1034 46.4554 81.0077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0139 46.2489 80.9810 97.7625 104.1975 138.2682 156.3001 176.0620 186.5789 205.2527 220.5210 227.4347 243.3496 247.0147 252.0697 270.0438 296.3477 305.6285 318.2932 337.9258 377.6405 384.5428 410.1150 418.5336 423.9887 441.1282 463.6738 482.9871 498.8420 551.3562 555.2791 584.2000 595.7902 608.1154 627.2514 637.8062 667.0297 696.7276 767.4033 779.1309 807.1994 816.9113 842.3578 850.8804 859.3663 909.0060 915.1177 933.8055 933.9323 953.9877 968.7739 983.6855 1008.8510 1009.9951 1046.6730 1060.3803 1073.2628 1105.6916 1115.7465 1149.3122 1173.0349 1183.7754 1215.2952 1227.4675 1231.8212 1263.0057 1269.9463 1294.1659 1315.4702 1324.2452 1335.9671 1383.1642 1384.1096 1387.9051 1393.1856 1398.7098 1400.2946 1423.3111 1431.1605 1432.3306 1446.1384 1456.2386 1456.4129 1463.7390 1465.0180 1472.9124 1473.1887 1485.2617 1486.5660 1543.0229 1571.6783 1590.1894 1644.3120 2633.8580 2988.6700 2989.0449 2992.6901 2993.0022 2996.2506 2997.3781 3075.5214 3080.1252 3088.6531 3090.0187 3095.8923 3097.6429 3099.7125 3100.7594 3102.5734 3104.8839 3193.1825 5.2389 4.1606 3.6460 4.4121 3.6958 6.1830 3.9637 1.0633 1.0943 2.9856 1.4518 1.1595 3.9418 5.1073 2.0665 2.4101 3.7542 3.1070 6.6072 2.9363 3.2836 4.0951 3.5607 3.1768 3.3100 6.3993 4.3225 3.3378 5.1262 4.9153 4.7757 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