Gaussian 09 GINC-KIMIK2020 CBGUSER 000265818 EM64L-G09RevD.01 4-Mar-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 172.13849999999996 0 1 AuxInfo=1/0/N:14,4,5,2,12,7,3,10,13,9,6,8,11,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s6;s8;s8;s1s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5079.inp" -scrdir="/scratch/" chk=000265818.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265818 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 11 14 3 4 15 16 6 17 18 5 19 20 7 21 22 7 8 23 9 10 11 24 12 25 13 13 26 27 28 29 30 1.3789 1.4473 1.5357 1.5341 1.1052 1.1073 1.5057 1.1104 1.1087 1.5368 1.1048 1.1072 1.4991 1.1109 1.1085 1.3409 1.4839 1.0894 1.3952 1.4094 1.4093 1.0869 1.3935 1.0868 1.3995 1.4004 1.0902 1.0828 1.0936 1.0937 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 15 2 2 2 6 6 17 2 2 2 5 5 19 4 4 4 7 7 21 3 3 7 5 5 6 6 6 9 8 8 11 8 8 12 1 1 9 10 10 13 11 11 12 1 1 1 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 7 21 22 21 22 22 7 8 8 6 23 23 9 10 10 11 24 24 12 25 25 9 13 13 13 26 26 12 27 27 28 29 30 29 30 30 117.885 110.8942 109.9545 109.6262 110.2943 109.6816 106.2826 112.207 110.0456 109.8488 108.6664 110.0615 105.8056 110.8089 110.3063 109.6464 110.0988 109.585 106.2913 112.7387 109.8366 109.6865 108.5547 109.9007 105.8888 123.2829 115.2782 121.434 123.353 115.1181 121.5261 120.0787 119.779 120.1417 118.5918 121.7684 119.638 120.0414 119.5468 120.4116 112.4076 125.4609 122.1316 121.0572 119.7657 119.1772 118.0363 121.8512 120.1125 110.3373 110.3419 101.8086 111.9283 111.003 110.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 2 2 2 19 19 19 20 20 20 4 4 21 21 22 22 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 8 8 24 24 8 8 25 25 1 1 9 9 10 10 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 13 28 29 30 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 7 8 7 8 7 8 7 21 22 7 21 22 7 21 22 6 23 6 23 6 23 5 23 5 23 9 10 9 10 11 24 11 24 12 25 12 25 1 13 1 13 13 26 13 26 12 27 12 27 11 27 11 27 179.6866 -0.377 62.2701 -61.9365 -179.8253 45.0928 -76.0349 167.8635 167.3396 46.2119 -69.8896 -76.1634 162.7089 46.6074 -59.7286 178.0894 61.3649 178.2227 56.0406 -60.6839 61.4949 -60.6871 -177.4116 -16.4866 164.3058 105.431 -73.7766 -139.1371 41.6553 43.7435 -77.4533 166.5591 166.0466 44.8498 -71.1379 -77.3862 161.417 45.4294 -15.1409 165.4581 106.7826 -72.6185 -137.8366 42.7623 1.2035 -179.4327 -179.6363 -0.2725 65.9645 -113.7578 -113.2592 67.0186 -179.739 0.756 -0.0178 -179.5228 179.6608 -0.1643 -0.0613 -179.8863 -179.9664 0.0948 -0.4506 179.6106 0.0671 -179.935 179.8906 -0.1114 179.9802 0.0062 -0.0893 179.9367 0.0071 179.9816 -179.9909 -0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6241 LenP2D= 21026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.57D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00474 0.00545 0.00604 0.01064 0.01177 0.01302 0.01735 0.01902 0.01923 0.02012 0.02033 0.02055 0.02080 0.02091 0.02128 0.02136 0.02211 0.02978 0.03065 0.04113 0.04200 0.04896 0.05261 0.05734 0.05955 0.07331 0.07877 0.08007 0.09313 0.09466 0.09548 0.09926 0.10590 0.11724 0.12178 0.14487 0.15496 0.15990 0.16000 0.16014 0.16036 0.16067 0.16795 0.18681 0.18981 0.21638 0.22432 0.23207 0.23534 0.24578 0.25374 0.27728 0.28042 0.28138 0.28904 0.30283 0.31407 0.32147 0.32513 0.32626 0.32749 0.32782 0.32896 0.32939 0.33116 0.33151 0.33946 0.34315 0.34394 0.34717 0.34874 0.34995 0.35167 0.35379 0.36103 0.38960 0.40569 0.41666 0.43719 0.44933 0.45848 0.46865 0.50556 0.54693 RFO step: Lambda=-4.05319303D-08. 1 2 3 0.00190813 0.00000142 0.00000000 0.00000113 0.00000072 0.00000072 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 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 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 2.65974 2.76515 2.92022 2.91739 2.09154 2.09522 2.89088 2.09961 2.09309 2.92137 2.09104 2.09432 2.86639 2.10205 2.09524 2.58579 2.82417 2.07639 2.67871 2.70007 2.67495 2.06681 2.65662 2.06821 2.67349 2.67661 2.07148 2.06683 2.09351 2.09353 2.07889 2.04862 1.93480 1.91553 1.90990 1.93128 1.90338 1.86762 1.97104 1.90575 1.91585 1.90818 1.91045 1.84852 1.92164 1.93455 1.90463 1.92318 1.90952 1.86941 1.96529 1.91524 1.92521 1.90397 1.90917 1.84073 2.10246 2.05430 2.12624 2.17950 2.02146 2.08198 2.09765 2.12963 2.05588 2.11558 2.11813 2.04935 2.10614 2.09383 2.08277 2.00400 2.17250 2.10668 2.11865 2.08655 2.07790 2.06327 2.12412 2.09574 1.94449 1.94434 1.83585 1.91006 1.91381 1.91398 3.13937 -0.00164 1.07213 -1.06629 -3.13873 0.82727 -1.29958 2.96433 2.96595 0.83910 -1.18017 -1.27274 2.88360 0.86432 -1.07030 3.08044 1.02577 3.08339 0.95094 -1.10373 1.03358 -1.09886 3.12965 -0.29609 2.86596 1.82940 -1.29174 -2.43617 0.72588 0.75894 -1.36540 2.89714 2.89810 0.77376 -1.24689 -1.33417 2.82468 0.80403 -0.23957 2.87842 1.89115 -1.27404 -2.38677 0.73123 -0.00123 -3.11846 3.11905 0.00182 0.36407 -2.76908 -2.75678 0.39326 3.13057 0.00633 -0.01912 3.13982 -3.13140 0.04251 0.01845 -3.09083 -3.13347 0.00757 -0.00856 3.13248 -0.00628 -3.13385 3.10319 -0.02437 -3.13710 -0.00625 0.00510 3.13595 -0.00571 -3.13674 3.12193 -0.00910 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 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 -0.00006 0.00002 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00008 0.00001 0.00000 -0.00005 0.00005 0.00004 -0.00005 -0.00003 0.00004 0.00004 0.00007 0.00003 0.00006 0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00006 0.00004 -0.00003 -0.00003 0.00003 -0.00002 0.00001 -0.00005 0.00009 0.00003 0.00006 -0.00008 -0.00005 0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00014 -0.00003 -0.00011 -0.00008 0.00011 -0.00003 0.00007 -0.00021 0.00014 -0.00006 0.00002 0.00004 -0.00006 -0.00009 0.00015 0.00004 0.00000 -0.00004 -0.00005 0.00004 0.00001 0.00007 -0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00008 -0.00006 -0.00020 -0.00031 -0.00031 -0.00016 -0.00027 -0.00027 -0.00018 -0.00029 -0.00029 0.00005 0.00007 0.00010 0.00004 0.00006 0.00009 0.00002 0.00004 0.00007 0.00022 0.00010 0.00034 0.00022 0.00027 0.00015 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00001 0.00005 0.00001 -0.00015 -0.00011 -0.00002 0.00001 0.00181 0.00211 0.00169 0.00198 0.00024 0.00028 -0.00004 0.00000 -0.00024 -0.00044 0.00005 -0.00015 0.00006 0.00004 0.00002 0.00001 -0.00006 0.00003 0.00014 0.00023 -0.00007 -0.00010 -0.00005 -0.00008 0.00006 0.00009 -0.00003 0.00000 -0.00009 0.00006 -0.00004 -0.00006 0.00000 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00006 0.00004 -0.00005 -0.00012 0.00008 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 -0.00006 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00016 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-0.00010 0.00005 0.00000 -0.00026 -0.00032 -0.00016 -0.00019 0.00005 0.00002 -0.00007 -0.00005 -0.00002 0.00001 -0.00015 0.00008 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00008 -0.00003 0.00001 0.00001 0.00009 -0.00001 -0.00017 0.00005 0.00002 0.00006 0.00000 -0.00002 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00011 -0.00006 0.00003 -0.00002 -0.00005 0.00005 0.00006 -0.00010 0.00007 0.00005 0.00000 -0.00002 0.00000 0.00013 -0.00009 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00009 0.00000 -0.00009 -0.00003 0.00006 0.00014 -0.00011 -0.00004 -0.00010 0.00014 -0.00004 0.00001 -0.00017 0.00016 0.00000 -0.00003 0.00003 -0.00010 -0.00021 0.00031 0.00003 0.00012 -0.00015 -0.00007 0.00014 -0.00006 0.00018 -0.00005 -0.00012 -0.00006 -0.00002 -0.00008 0.00003 0.00007 0.00006 0.00018 0.00039 -0.00021 -0.00019 -0.00020 0.00010 0.00012 0.00004 0.00002 0.00004 -0.00004 0.00010 0.00011 0.00004 -0.00005 -0.00004 0.00001 -0.00002 0.00000 0.00005 -0.00009 -0.00008 -0.00003 -0.00012 -0.00010 -0.00009 -0.00008 -0.00010 -0.00008 -0.00013 -0.00005 -0.00018 -0.00017 -0.00010 -0.00023 -0.00019 -0.00012 -0.00025 0.00023 0.00012 0.00025 0.00015 0.00026 0.00016 -0.00006 0.00004 -0.00008 0.00002 0.00265 0.00280 0.00267 0.00282 0.00007 0.00022 -0.00008 0.00007 -0.00010 0.00001 0.00005 0.00016 0.00025 0.00005 0.00011 -0.00009 -0.00001 0.00003 -0.00013 -0.00009 -0.00023 -0.00028 0.00000 -0.00006 -0.00002 0.00004 -0.00005 0.00000 2.65960 2.76523 2.92020 2.91735 2.09154 2.09520 2.89089 2.09960 2.09308 2.92134 2.09106 2.09431 2.86647 2.10202 2.09525 2.58580 2.82426 2.07638 2.67853 2.70011 2.67497 2.06687 2.65661 2.06818 2.67354 2.67657 2.07146 2.06685 2.09351 2.09353 2.07887 2.04873 1.93473 1.91556 1.90987 1.93123 1.90343 1.86768 1.97095 1.90582 1.91590 1.90818 1.91043 1.84852 1.92177 1.93446 1.90462 1.92315 1.90951 1.86941 1.96525 1.91532 1.92521 1.90388 1.90914 1.84079 2.10260 2.05419 2.12621 2.17940 2.02160 2.08194 2.09766 2.12946 2.05604 2.11558 2.11810 2.04938 2.10603 2.09362 2.08308 2.00403 2.17263 2.10653 2.11857 2.08669 2.07784 2.06345 2.12407 2.09562 1.94443 1.94432 1.83577 1.91009 1.91388 1.91404 3.13956 -0.00125 1.07192 -1.06648 -3.13893 0.82737 -1.29946 2.96438 2.96597 0.83913 -1.18021 -1.27264 2.88371 0.86437 -1.07035 3.08040 1.02578 3.08337 0.95094 -1.10369 1.03349 -1.09894 3.12962 -0.29621 2.86586 1.82930 -1.29182 -2.43627 0.72580 0.75881 -1.36545 2.89696 2.89793 0.77366 -1.24711 -1.33436 2.82456 0.80379 -0.23935 2.87855 1.89140 -1.27389 -2.38650 0.73139 -0.00129 -3.11842 3.11897 0.00184 0.36672 -2.76628 -2.75411 0.39608 3.13065 0.00655 -0.01919 3.13989 -3.13150 0.04252 0.01850 -3.09066 -3.13322 0.00762 -0.00845 3.13239 -0.00629 -3.13382 3.10307 -0.02446 -3.13733 -0.00653 0.00510 3.13589 -0.00572 -3.13670 3.12188 -0.00910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.007415 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.811160e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 11 14 3 4 15 16 6 17 18 5 19 20 7 21 22 7 8 23 9 10 11 24 12 25 13 13 26 27 28 29 30 1.4075 1.4633 1.5453 1.5438 1.1068 1.1087 1.5298 1.1111 1.1076 1.5459 1.1065 1.1083 1.5168 1.1124 1.1088 1.3683 1.4945 1.0988 1.4175 1.4288 1.4155 1.0937 1.4058 1.0944 1.4147 1.4164 1.0962 1.0937 1.1078 1.1078 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 3 3 3 4 4 15 2 2 2 6 6 17 2 2 2 5 5 19 4 4 4 7 7 21 3 3 7 5 5 6 6 6 9 8 8 11 8 8 12 1 1 9 10 10 13 11 11 12 1 1 1 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 7 21 22 21 22 22 7 8 8 6 23 23 9 10 10 11 24 24 12 25 25 9 13 13 13 26 26 12 27 27 28 29 30 29 30 30 117.3771 110.8556 109.7517 109.4289 110.6541 109.0557 107.0066 112.9325 109.1914 109.7703 109.3305 109.4608 105.9124 110.1017 110.8418 109.1272 110.19 109.4077 107.109 112.6026 109.735 110.3063 109.0892 109.3872 105.4662 120.462 117.7025 121.8248 124.8764 115.8214 119.2887 120.1863 122.0187 117.7933 121.214 121.3598 117.4191 120.6727 119.9678 119.334 114.8207 124.4753 120.704 121.3895 119.5506 119.0552 118.2168 121.7034 120.077 111.4112 111.4024 105.1864 109.4381 109.6533 109.6627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 17 17 18 18 2 2 2 19 19 19 20 20 20 4 4 21 21 22 22 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 8 8 24 24 8 8 25 25 1 1 9 9 10 10 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 13 28 29 30 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 7 8 7 8 7 8 7 21 22 7 21 22 7 21 22 6 23 6 23 6 23 5 23 5 23 9 10 9 10 11 24 11 24 12 25 12 25 1 13 1 13 13 26 13 26 12 27 12 27 11 27 11 179.8727 -0.0942 61.4283 -61.0938 -179.8361 47.3991 -74.4604 169.8438 169.9364 48.0768 -67.619 -72.9226 165.2179 49.5221 -61.3234 176.4964 58.7723 176.6652 54.485 -63.2391 59.22 -62.9601 179.3157 -16.9646 164.2073 104.8166 -74.0115 -139.5822 41.5897 43.4839 -78.2317 165.9938 166.0488 44.3333 -71.4413 -76.4421 161.8424 46.0678 -13.7264 164.9215 108.3548 -72.9973 -136.7517 41.8962 -0.0702 -178.6747 178.7087 0.1042 20.8596 -158.6564 -157.9516 22.5324 179.3687 0.3625 -1.0952 179.8986 -179.4161 2.4357 1.0569 -177.0914 -179.5344 0.4338 -0.4905 179.4778 -0.3599 -179.5564 177.8 -1.3965 -179.7426 -0.3581 0.2924 179.6768 -0.3269 -179.7218 178.8735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,4,5,2,12,7,3,10,13,9,6,8,11,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s6;s8;s8;s1s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.804354 0.000000 5.294898 1.535695 0.000000 7.282519 1.534128 2.528315 0.000000 7.069248 2.527891 2.991523 1.536754 0.000000 4.810275 2.524580 1.505730 2.865178 2.501121 0.000000 5.739999 2.860988 2.506237 2.527806 1.499090 1.340900 0.000000 3.608725 3.859075 2.525342 4.340127 3.870315 1.483893 2.464818 0.000000 2.317096 4.632381 3.155854 5.088802 4.819863 2.494770 3.488011 1.395225 0.000000 4.150261 4.728423 3.561341 5.274494 4.578288 2.503124 3.166251 1.409371 2.430594 0.000000 1.378886 5.958470 4.454965 6.478615 6.119583 3.777962 4.707920 2.411378 1.409292 2.777428 0.000000 3.705692 6.026325 4.744249 6.616707 5.927754 3.782761 4.475155 2.427862 2.807584 1.393483 2.400437 0.000000 2.469576 6.573765 5.132668 7.156589 6.611437 4.305418 5.133579 2.821603 2.458151 2.432398 1.399455 1.400443 0.000000 1.447304 8.184327 6.659900 8.701980 8.425089 6.140693 7.044420 4.827773 3.659376 5.072903 2.421313 4.268422 2.871073 0.000000 7.283590 1.105156 2.176726 2.179685 3.490393 3.465317 3.916499 4.687742 5.269804 5.620124 6.574546 6.848363 7.284804 8.661666 0.000000 7.370874 1.107252 2.174083 2.173420 2.781751 2.910271 3.138454 4.155976 5.150387 4.720145 6.384291 6.040420 6.786352 8.689286 1.770186 0.000000 4.901172 2.181844 1.110429 2.913646 3.578326 2.137885 3.120120 2.888308 3.016254 4.146184 4.329510 5.168360 5.266820 6.307780 2.434663 3.080482 0.000000 5.257877 2.178014 1.108685 3.480246 3.915196 2.154459 3.313777 2.673138 3.291247 3.436618 4.377041 4.484350 4.900141 6.517331 2.581190 2.428517 1.769995 0.000000 8.381908 2.179598 3.490133 1.104836 2.179262 3.917251 3.464347 5.400076 6.188910 6.249774 7.575467 7.616428 8.221002 9.802897 2.498425 2.519734 3.879978 4.327191 0.000000 7.008516 2.172953 2.781078 1.107232 2.174467 3.153240 2.925183 4.517210 4.980919 5.650240 6.388315 6.910017 7.249115 8.451747 2.519151 3.088961 2.731144 3.830987 1.770015 0.000000 7.835441 2.922821 3.594107 2.180471 1.110935 3.122838 2.131041 4.413385 5.544809 4.832635 6.770254 6.201455 7.074061 9.142730 3.886798 2.744516 4.379152 4.326865 2.427115 3.076942 0.000000 7.480014 3.476387 3.904419 2.176721 1.108503 3.301924 2.146470 4.547537 5.349846 5.290412 6.623827 6.570690 7.173815 8.826838 4.324198 3.833520 4.293637 4.902818 2.590183 2.419469 1.771225 0.000000 5.782861 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AuxInfo=1/0/N:14,4,5,2,12,7,3,10,13,9,6,8,11,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s6;s8;s8;s1s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621237 0.000000 5.089005 1.545312 0.000000 7.454427 1.543814 2.543623 0.000000 7.420545 2.532538 3.012145 1.545924 0.000000 4.899244 2.563297 1.529788 2.925090 2.558664 0.000000 6.113418 2.861748 2.516953 2.548161 1.516831 1.368343 0.000000 3.702932 3.923058 2.588322 4.409841 3.932367 1.494487 2.502514 0.000000 2.378520 4.488285 2.958256 5.206977 5.058589 2.524520 3.751216 1.417512 0.000000 4.221367 5.051360 3.890928 5.361260 4.516646 2.557207 3.009935 1.428814 2.437137 0.000000 1.407476 5.887649 4.361905 6.603243 6.346382 3.832322 4.946778 2.468348 1.415522 2.817924 0.000000 3.755148 6.315759 5.029264 6.714605 5.913874 3.842610 4.401597 2.463170 2.807383 1.405821 2.429522 0.000000 2.497353 6.694394 5.245711 7.272175 6.725621 4.366855 5.227804 2.872521 2.459734 2.461050 1.414748 1.416400 0.000000 1.463252 8.059726 6.527161 8.877820 8.753942 6.232723 7.382956 4.918453 3.719000 5.129227 2.452793 4.298744 2.884238 0.000000 6.989629 1.106796 2.183801 2.194026 3.501561 3.505344 3.926636 4.755310 5.070013 5.987653 6.450239 7.181974 7.405725 8.442295 0.000000 7.033406 1.108742 2.181089 2.174939 2.754680 2.917896 3.097077 4.194101 4.886547 5.141186 6.220561 6.411490 6.899008 8.424663 1.781052 0.000000 4.848678 2.179740 1.111066 2.902355 3.584130 2.167943 3.136478 2.967482 2.967239 4.363957 4.333454 5.374824 5.388391 6.308537 2.438211 3.084080 0.000000 4.681429 2.184654 1.107617 3.496701 3.942512 2.167048 3.328429 2.738794 2.799437 4.012292 4.079651 4.978698 5.032525 6.087708 2.570434 2.450151 1.770899 0.000000 8.515924 2.196213 3.510599 1.106532 2.189767 3.982174 3.488035 5.475538 6.282336 6.374754 7.683160 7.748121 8.345717 9.947616 2.513325 2.543621 3.867415 4.351215 0.000000 7.308068 2.175516 2.766094 1.108268 2.180999 3.182457 2.933101 4.553255 5.183397 5.592920 6.559908 6.876987 7.316531 8.731509 2.543666 3.088248 2.686813 3.814051 1.781636 0.000000 8.080640 2.931182 3.630313 2.188277 1.112358 3.193770 2.154465 4.495229 5.704035 4.900595 6.950666 6.299209 7.222621 9.385171 3.891126 2.722460 4.397146 4.376550 2.434148 3.084148 0.000000 8.039427 3.488054 3.918659 2.192920 1.108754 3.343496 2.155609 4.586077 5.721880 5.033921 6.950677 6.387572 7.253402 9.336325 4.349392 3.815793 4.292198 4.922531 2.611621 2.439449 1.767614 0.000000 6.333409 3.953523 3.517645 3.528031 2.227098 2.133244 1.098776 2.711904 4.073134 2.682520 5.051996 4.008466 5.044250 7.473077 5.024527 4.096589 4.077651 4.233469 4.383353 3.844768 2.653501 2.473486 0.000000 2.528677 4.138516 2.614208 4.986963 5.167395 2.761437 4.079120 2.195263 1.093711 3.445119 2.150758 3.900238 3.429551 3.989172 4.505175 4.678693 2.334472 2.388966 6.026479 4.860004 5.882083 5.865647 4.628234 0.000000 5.315172 5.137330 4.246405 5.244217 4.144033 2.786590 2.739778 2.191248 3.434702 1.094448 3.911718 2.163716 3.443655 6.198191 6.170094 5.100619 4.860222 4.495154 6.168196 5.597117 4.360168 4.581466 2.121849 4.364470 0.000000 4.657800 7.198609 5.999657 7.507032 6.549397 4.722471 5.070425 3.452632 3.903469 2.167485 3.422441 1.096180 2.171605 4.960009 8.117935 7.212660 6.403379 5.968647 8.502995 7.717117 6.833352 6.944981 4.487831 4.996303 2.482726 0.000000 2.795690 7.771093 6.310660 8.364470 7.801876 5.460527 6.297069 3.966137 3.459580 3.446745 2.196373 2.180632 1.093719 2.589094 8.457078 7.960472 6.414647 6.041880 9.439237 8.389975 8.283002 8.302007 6.050117 4.338074 4.336642 2.496935 0.000000 2.133534 8.376097 6.876090 9.270727 9.065398 6.525512 7.659578 5.157243 4.091892 5.186020 2.778048 4.227074 2.871630 1.107839 8.804778 8.603118 6.821742 6.327226 10.323542 9.247732 9.585528 9.710327 7.704568 4.493942 6.202737 4.752503 2.380644 0.000000 2.133434 8.536490 6.991595 9.193151 8.952845 6.515174 7.543745 5.150097 4.088959 5.183521 2.775544 4.225484 2.868141 1.107850 8.990836 8.951325 6.733514 6.700386 10.287508 8.982121 9.628332 9.422259 7.502928 4.488309 6.211773 4.757770 2.382024 1.808732 0.000000 2.048093 8.549982 7.041036 9.430829 9.457966 6.944445 8.156084 5.736605 4.426328 6.107567 3.331164 5.364695 3.957700 1.100099 8.806087 8.967216 6.709800 6.554271 10.478844 9.223985 10.127017 10.055427 8.339116 4.453412 7.191618 6.056449 3.682784 1.804801 1.804916 0.000000 1.6418009 0.3270807 0.2803600 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6222 LenP2D= 20902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.35D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -579.125482237229 -579.211438602454 -0.085956365225 -579.376518172163 -0.165079569708 -579.379058713861 -0.002540541698 -579.388946027666 -0.009887313805 -579.389528034218 -0.000582006552 -579.389550130847 -0.000022096629 -579.389559424964 -0.000009294117 -579.389564588512 -0.000005163548 -579.389564295115 0.000000293397 -579.389564868317 -0.000000573202 -579.389564912965 -0.000000044648 -579.389564923728 -0.000000010763 -579.389564924107 -0.000000000379 -579.389564924119 -0.000000000012 -579.389564924137 -0.000000000018 -579.389564924 16 5.769440217357e+02 -3.032342402436e+03 1.033696111993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.92757254e-01 -1.01249107e-01 -1.36229936e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003502447 0.009971780 0.005479836 -0.003045828 0.004434323 -0.004177172 -0.003107753 0.008059499 -0.004930652 -0.005110206 0.002231866 0.001722238 -0.010351979 -0.001566800 0.003840493 0.014447484 0.004923653 -0.006239009 -0.011845220 -0.009626773 0.007353763 -0.010452549 -0.001427449 0.002986624 0.002862763 -0.004677906 -0.004977244 -0.003429197 -0.005121864 -0.001539347 -0.008613713 0.009513583 0.004350787 0.004015828 -0.009592934 -0.004753074 0.004003552 -0.001143035 -0.000536964 -0.003752125 0.011403862 0.006073990 -0.000387171 0.001331968 -0.000638734 0.000056517 -0.001655399 0.000349164 0.000005384 0.001318003 -0.000954352 0.000826411 -0.000308103 0.001204916 -0.001619721 -0.000184584 0.000028275 0.001551965 0.000560087 0.000128301 -0.001627269 -0.000446319 0.000515704 -0.000306880 -0.000938884 -0.000028946 0.006584809 -0.004137102 0.001246351 0.000131183 0.003894313 0.002345554 -0.004091125 -0.003086037 -0.001738832 0.001331019 -0.003465779 -0.001877453 0.007561970 -0.001021284 -0.000535423 0.006363499 -0.001662780 -0.006881180 0.006248506 -0.006622171 0.002615788 0.008247400 -0.000957733 -0.000433400 0.014447484 0.004932585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -579.399721938522 -579.399734843168 -0.000012904645 -579.399734785438 0.000000057730 -579.399734883980 -0.000000098542 -579.399734891256 -0.000000007275 -579.399734892617 -0.000000001362 -579.399734892653 -0.000000000036 -579.399734892668 -0.000000000015 -579.399734893 8 5.763303178922e+02 -3.013271613304e+03 1.024480977521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.786128 -9.957203 -9.946971 -9.909808 -9.901778 -9.901718 -9.898950 -9.893112 -9.892060 -9.891277 -9.890715 -9.890195 -9.887685 -9.887514 -0.961141 -0.774231 -0.747827 -0.693958 -0.680261 -0.664175 -0.643072 -0.624999 -0.563686 -0.548167 -0.529343 -0.513282 -0.475925 -0.450969 -0.426331 -0.424764 -0.417044 -0.407806 -0.393377 -0.376114 -0.374111 -0.372213 -0.355300 -0.346129 -0.338903 -0.327542 -0.324642 -0.313219 -0.309629 -0.280572 -0.275637 -0.272807 -0.270406 -0.260261 -0.235993 -0.192348 -0.180903 -0.049087 -0.023447 0.022826 0.048936 0.090313 0.094075 0.096857 0.111805 0.113850 0.121753 0.123231 0.132126 0.148720 0.150248 0.162719 0.166499 0.169057 0.171464 0.174547 0.190686 0.193376 0.196523 0.202268 0.204981 0.210162 0.222565 0.234305 0.235209 0.238979 0.247596 0.267703 0.271335 0.283700 0.288497 0.292766 0.301153 0.305880 0.307151 0.323506 0.338630 0.341861 0.347986 0.350386 0.361585 0.374108 0.380238 0.387204 0.391739 0.399544 0.403703 0.417104 0.421083 0.428108 0.433001 0.439526 0.455024 0.472271 0.480184 0.505570 0.507045 0.514921 0.534996 0.540814 0.550767 0.579818 0.605765 0.611582 0.630211 0.645556 0.667983 0.678459 0.696724 0.742566 0.753731 0.791526 0.810709 0.838418 0.863484 0.888936 0.926983 0.951008 0.957009 0.966176 0.974807 0.996766 1.023339 1.039031 1.045747 1.047203 1.077113 1.091701 1.099510 1.116926 1.123837 1.138361 1.179238 1.180230 1.194045 1.240810 1.282245 1.294237 1.341571 1.380713 1.419408 1.434059 1.495004 1.786999 22.310098 22.505053 22.516594 22.551877 22.571426 22.617647 22.637419 22.650676 22.684962 22.703876 22.727930 22.767312 22.799760 41.563824 29.116583 15.956402 15.958361 15.954736 15.955100 15.955657 15.954720 15.957699 15.952962 15.954479 15.955293 15.956912 15.958710 15.957867 2.537053 1.497625 1.413029 1.532019 1.619884 1.445823 1.615421 1.639957 1.420887 1.445169 1.496898 1.531067 1.308689 1.113258 1.394867 1.181166 1.330358 1.152716 1.091720 1.134421 1.282166 1.110084 1.298169 1.264146 1.063642 1.238988 1.105845 1.431316 1.484627 1.152397 1.985386 1.427347 1.394914 1.414866 1.177425 1.473269 1.413063 1.395100 1.475054 1.563364 1.891014 1.089676 1.226872 1.173000 1.177435 1.252970 1.417529 1.241762 1.171617 1.178504 1.146402 1.619599 1.114190 1.276905 1.185068 1.088812 1.582681 1.584523 1.249924 1.335046 1.365803 1.487711 1.214148 1.023036 1.085117 1.341278 1.490621 1.334639 1.163744 1.413750 1.467605 1.358080 1.761693 1.558013 1.745336 1.523005 1.630590 1.614024 1.482565 1.392694 1.270058 1.443854 1.796634 2.164527 1.668675 1.927323 1.760506 1.507654 2.179309 2.086879 2.168044 1.923879 1.610855 2.191192 1.940660 1.926146 2.425739 2.252451 1.886932 1.774895 2.205811 1.948105 2.355956 2.450516 2.846441 2.340157 2.579811 2.208734 1.752583 2.677345 2.134484 2.673016 2.424671 2.172611 2.944063 3.001473 2.914242 3.009729 2.964311 2.945707 3.072105 3.013572 3.171795 2.953540 2.666528 2.529136 2.699143 2.909431 2.584480 2.648051 2.636186 2.693781 2.791415 2.747698 2.617290 3.002427 2.678159 2.771945 2.783171 2.813532 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85936 0.94516 0.90268 0.98058 1.13577 1.31192 0.16168 0.36430 0.48146 1.17429 0.81423 0.72090 0.63860 0.85369 0.91109 0.89071 0.07352 0.19791 0.15330 1.17425 0.81417 0.72076 0.66332 0.88328 0.87797 0.91444 0.11607 0.14568 0.20566 1.17430 0.81428 0.72319 0.62583 0.90414 0.85608 0.89462 0.18367 0.07201 0.16084 1.17427 0.81423 0.72276 0.64797 0.87437 0.88026 0.91601 0.10966 0.09813 0.20253 1.17440 0.81388 0.75180 0.41536 0.89974 0.89485 0.78028 -0.11924 -0.10815 0.19292 1.17441 0.81403 0.74347 0.58826 0.89700 0.91998 0.77143 0.05238 0.14846 0.25054 1.17440 0.81384 0.75541 0.46604 0.91057 0.91640 0.76143 -0.10497 -0.26108 0.21027 1.17430 0.81397 0.74340 0.59191 0.90156 0.94283 0.79491 0.08903 0.20831 0.26012 1.17434 0.81405 0.74745 0.55304 0.92300 0.91525 0.78547 0.11840 0.12574 0.25043 1.17447 0.81392 0.77483 0.32728 0.88778 0.83346 0.80534 -0.09990 -0.04734 0.20168 1.17441 0.81409 0.75295 0.53494 0.91933 0.92910 0.75559 -0.02728 0.12706 0.24702 1.17431 0.81414 0.74504 0.53659 0.93536 0.89496 0.80842 0.14899 0.04392 0.28665 1.17435 0.81432 0.74810 0.68533 0.69686 0.97460 0.96338 0.06251 0.22830 0.18925 0.51500 0.28083 0.51333 0.28299 0.51153 0.27775 0.51255 0.25892 0.51546 0.27755 0.51360 0.28304 0.50923 0.28075 0.51229 0.27423 0.51817 0.27285 0.51418 0.22426 0.51743 0.25706 0.51667 0.26491 0.51581 0.24320 0.51183 0.26896 0.51174 0.26860 0.51328 0.24409 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275247 -0.428228 -0.515616 -0.408949 -0.440175 0.304161 -0.359951 0.357705 -0.520329 -0.407175 0.328486 -0.227206 -0.388378 -0.537001 0.204167 0.203682 0.210711 0.228535 0.206982 0.203361 0.210021 0.213482 0.208973 0.261556 0.225507 0.218426 0.240989 0.219216 0.219658 0.242637 0.00000 2.76000774e-01 -1.69507818e-01 -3.28510860e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7015 -0.4308 -0.0835 0.8275 -63.8880 -80.7000 -87.8428 -0.5553 -0.1311 0.1203 13.5889 -3.2231 -10.3658 -0.5553 -0.1311 0.1203 92.5160 -12.7109 2.4873 3.1330 4.6085 2.5933 -0.6611 3.8580 0.0553 2.1964 -3645.3731 -828.4146 -177.1057 87.9231 19.6864 -9.9484 17.8685 6.4358 7.5600 -809.4413 -738.9996 -184.5836 6.2791 -4.5064 7.2985 0 -579.3997349 8.959E-9 2.097E-5 10.1030446,-2.3962974,-7.7067473,-0.4128554,-0.0975011,0.0894552 C01 [X(C13H16O1)] 0.2760008 -0.1695078 -0.0328511 @ -0.000048898 -0.000044523 0.000009275 -0.000005164 0.000006825 -0.000021290 0.000008349 0.000012834 -0.000021194 0.000026389 -0.000000676 -0.000000508 -0.000036481 0.000022478 -0.000001676 -0.000016576 0.000002847 0.000000389 -0.000008030 -0.000025514 0.000015948 0.000047554 0.000061529 0.000015273 -0.000035836 -0.000061784 -0.000000743 0.000025416 -0.000057500 -0.000009593 0.000059328 0.000063739 -0.000010813 -0.000008237 -0.000002343 0.000001273 -0.000046593 -0.000016663 0.000007897 0.000046001 0.000000976 0.000001131 0.000001897 0.000004576 0.000000467 0.000006909 0.000002075 0.000003717 0.000007428 -0.000002646 0.000003032 -0.000007684 0.000003551 -0.000000921 -0.000001020 0.000009797 -0.000009119 0.000001594 0.000003213 -0.000007152 0.000013782 0.000006563 0.000006065 -0.000001247 0.000006742 0.000005944 -0.000003245 0.000011029 -0.000006977 -0.000001682 0.000006866 0.000003350 -0.000013357 0.000020597 0.000001429 0.000003778 0.000004689 0.000008255 -0.000000419 -0.000011257 0.000000945 -0.000006119 -0.000012083 0.000003679 -0.000001201 -0.000006274 0.000000954 -0.000006635 -0.000009664 0.000000964 172.13849999999996 AuxInfo=1/0/N:14,4,5,2,12,7,3,10,13,9,6,8,11,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s6;s8;s8;s1s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000265818 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,4,5,2,12,7,3,10,13,9,6,8,11,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s6;s8;s8;s1s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5713.inp" -scrdir="/scratch/" chk=000265818-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265818 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000079 0.000025 0.027613 0.009267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.0605944225 172 400 172 51 51 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 30 30 30 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 0 172.13849999999996 AuxInfo=1/0/N:14,4,5,2,12,7,3,10,13,9,6,8,11,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s6;s8;s8;s1s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621237 0.000000 5.089005 1.545312 0.000000 7.454427 1.543814 2.543623 0.000000 7.420545 2.532538 3.012145 1.545924 0.000000 4.899245 2.563297 1.529789 2.925090 2.558664 0.000000 6.113418 2.861748 2.516953 2.548160 1.516831 1.368342 0.000000 3.702932 3.923059 2.588322 4.409841 3.932368 1.494488 2.502514 0.000000 2.378519 4.488286 2.958257 5.206977 5.058589 2.524521 3.751216 1.417512 0.000000 4.221367 5.051360 3.890928 5.361259 4.516646 2.557207 3.009935 1.428814 2.437137 0.000000 1.407476 5.887649 4.361905 6.603243 6.346383 3.832323 4.946778 2.468348 1.415522 2.817924 0.000000 3.755148 6.315759 5.029264 6.714605 5.913874 3.842610 4.401597 2.463170 2.807382 1.405821 2.429521 0.000000 2.497353 6.694394 5.245711 7.272174 6.725621 4.366855 5.227804 2.872520 2.459733 2.461051 1.414748 1.416399 0.000000 1.463252 8.059726 6.527161 8.877820 8.753942 6.232723 7.382956 4.918453 3.718999 5.129227 2.452792 4.298744 2.884239 0.000000 6.989628 1.106795 2.183800 2.194026 3.501561 3.505344 3.926636 4.755310 5.070013 5.987653 6.450238 7.181974 7.405724 8.442294 0.000000 7.033405 1.108742 2.181088 2.174938 2.754680 2.917896 3.097077 4.194101 4.886547 5.141185 6.220560 6.411490 6.899008 8.424662 1.781051 0.000000 4.848677 2.179739 1.111065 2.902355 3.584131 2.167943 3.136479 2.967482 2.967239 4.363957 4.333453 5.374824 5.388391 6.308536 2.438211 3.084079 0.000000 4.681429 2.184654 1.107618 3.496701 3.942512 2.167049 3.328430 2.738794 2.799437 4.012292 4.079650 4.978698 5.032525 6.087708 2.570434 2.450151 1.770899 0.000000 8.515924 2.196213 3.510598 1.106533 2.189767 3.982174 3.488035 5.475538 6.282337 6.374754 7.683160 7.748121 8.345717 9.947616 2.513326 2.543621 3.867416 4.351215 0.000000 7.308068 2.175516 2.766094 1.108269 2.180999 3.182457 2.933102 4.553256 5.183398 5.592920 6.559908 6.876987 7.316532 8.731509 2.543667 3.088248 2.686814 3.814052 1.781636 0.000000 8.080640 2.931182 3.630313 2.188276 1.112358 3.193769 2.154465 4.495229 5.704035 4.900595 6.950666 6.299209 7.222621 9.385171 3.891126 2.722459 4.397146 4.376551 2.434147 3.084148 0.000000 8.039427 3.488054 3.918659 2.192919 1.108754 3.343495 2.155609 4.586077 5.721881 5.033921 6.950678 6.387572 7.253402 9.336325 4.349392 3.815793 4.292198 4.922531 2.611621 2.439449 1.767614 0.000000 6.333409 3.953523 3.517646 3.528031 2.227099 2.133244 1.098776 2.711904 4.073135 2.682520 5.051997 4.008466 5.044250 7.473077 5.024527 4.096589 4.077651 4.233470 4.383353 3.844769 2.653501 2.473486 0.000000 2.528677 4.138515 2.614208 4.986962 5.167395 2.761438 4.079120 2.195264 1.093712 3.445119 2.150758 3.900238 3.429551 3.989172 4.505174 4.678693 2.334472 2.388966 6.026478 4.860004 5.882083 5.865647 4.628234 0.000000 5.315171 5.137331 4.246406 5.244217 4.144033 2.786589 2.739778 2.191247 3.434702 1.094447 3.911718 2.163715 3.443654 6.198190 6.170093 5.100618 4.860222 4.495154 6.168197 5.597118 4.360169 4.581467 2.121849 4.364470 0.000000 4.657800 7.198609 5.999657 7.507031 6.549396 4.722471 5.070425 3.452632 3.903468 2.167485 3.422440 1.096179 2.171605 4.960009 8.117935 7.212659 6.403378 5.968647 8.502994 7.717117 6.833352 6.944981 4.487830 4.996303 2.482726 0.000000 2.795690 7.771092 6.310660 8.364470 7.801876 5.460527 6.297068 3.966137 3.459579 3.446745 2.196372 2.180632 1.093719 2.589094 8.457077 7.960472 6.414647 6.041880 9.439236 8.389976 8.283002 8.302007 6.050117 4.338074 4.336641 2.496935 0.000000 2.133534 8.376097 6.876091 9.270727 9.065398 6.525512 7.659578 5.157243 4.091891 5.186020 2.778048 4.227073 2.871630 1.107839 8.804777 8.603117 6.821742 6.327225 10.323542 9.247732 9.585528 9.710327 7.704567 4.493943 6.202736 4.752503 2.380644 0.000000 2.133434 8.536490 6.991595 9.193150 8.952845 6.515174 7.543744 5.150097 4.088958 5.183521 2.775544 4.225483 2.868141 1.107850 8.990835 8.951324 6.733514 6.700386 10.287508 8.982121 9.628331 9.422259 7.502928 4.488309 6.211773 4.757770 2.382024 1.808733 0.000000 2.048094 8.549982 7.041037 9.430829 9.457967 6.944446 8.156085 5.736605 4.426328 6.107568 3.331164 5.364694 3.957700 1.100098 8.806087 8.967216 6.709800 6.554271 10.478845 9.223986 10.127017 10.055427 8.339116 4.453413 7.191618 6.056449 3.682784 1.804802 1.804916 0.000000 C13H16O 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 0 172.13849999999996 AuxInfo=1/0/N:14,4,5,2,12,7,3,10,13,9,6,8,11,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s6;s8;s8;s1s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6418008 0.3270807 0.2803600 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6222 LenP2D= 20902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.35D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -579.154038314189 -579.233182391354 -0.079144077165 -579.386333559473 -0.153151168119 -579.388147439392 -0.001813879919 -579.399131735626 -0.010984296234 -579.399682455074 -0.000550719448 -579.399693155675 -0.000010700601 -579.399702219496 -0.000009063822 -579.399740614432 -0.000038394936 -579.399740472615 0.000000141818 -579.399740815199 -0.000000342584 -579.399740846104 -0.000000030905 -579.399740860715 -0.000000014611 -579.399740861189 -0.000000000474 -579.399740861205 -0.000000000016 -579.399740861220 -0.000000000015 -579.399740861 16 5.763303191482e+02 -3.013271684069e+03 1.024481029637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282484. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 4.31D+02 1.26D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 9.23D+01 2.18D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 3.32D-01 6.09D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 9.18D-05 1.08D-03. 47 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 7.60D-09 7.17D-06. 5 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 7.53D-13 9.17D-08. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 4.30D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.232 -10.157 141.745 3.373 1.637 82.763 365.792 -41.131 284.394 9.084 7.851 135.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402.700S Sun Mar 4 18:24:16 2018 -18.78613 -9.95720 -9.94697 -9.90981 -9.90178 -9.90172 -9.89895 -9.89311 -9.89206 -9.89128 -9.89071 -9.89019 -9.88769 -9.88751 -0.96114 -0.77423 -0.74783 -0.69396 -0.68026 -0.66417 -0.64307 -0.62500 -0.56369 -0.54817 -0.52934 -0.51328 -0.47593 -0.45097 -0.42633 -0.42476 -0.41704 -0.40781 -0.39338 -0.37611 -0.37411 -0.37221 -0.35530 -0.34613 -0.33890 -0.32754 -0.32464 -0.31322 -0.30963 -0.28057 -0.27564 -0.27281 -0.27041 -0.26026 -0.23599 -0.19235 -0.18090 -0.04909 -0.02345 0.02283 0.04894 0.09031 0.09408 0.09686 0.11180 0.11385 0.12175 0.12323 0.13213 0.14872 0.15025 0.16272 0.16650 0.16906 0.17147 0.17455 0.19069 0.19338 0.19653 0.20227 0.20498 0.21017 0.22256 0.23431 0.23521 0.23898 0.24759 0.26771 0.27134 0.28372 0.28851 0.29277 0.30116 0.30589 0.30716 0.32352 0.33863 0.34187 0.34799 0.35039 0.36158 0.37411 0.38024 0.38721 0.39174 0.39954 0.40371 0.41710 0.42109 0.42811 0.43300 0.43953 0.45503 0.47227 0.48019 0.50557 0.50705 0.51492 0.53500 0.54082 0.55077 0.57982 0.60577 0.61158 0.63021 0.64555 0.66798 0.67846 0.69673 0.74257 0.75373 0.79153 0.81071 0.83841 0.86348 0.88894 0.92698 0.95102 0.95701 0.96618 0.97481 0.99677 1.02334 1.03904 1.04575 1.04720 1.07711 1.09171 1.09951 1.11693 1.12383 1.13836 1.17924 1.18023 1.19405 1.24083 1.28225 1.29424 1.34158 1.38072 1.41941 1.43406 1.49500 1.78700 22.31010 22.50505 22.51660 22.55188 22.57143 22.61765 22.63742 22.65068 22.68496 22.70388 22.72793 22.76731 22.79976 41.56382 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275249 -0.428216 -0.515633 -0.408970 -0.440180 0.304210 -0.359964 0.357733 -0.520350 -0.407225 0.328493 -0.227185 -0.388395 -0.536981 0.204165 0.203678 0.210714 0.228534 0.206986 0.203370 0.210027 0.213487 0.208967 0.261557 0.225516 0.218421 0.240993 0.219210 0.219655 0.242632 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 O C C C C C C C C C C C C C -0.275249 -0.020373 -0.076386 0.001387 -0.016666 0.304210 -0.150997 0.357733 -0.258793 -0.181709 0.328493 -0.008764 -0.147402 0.144516 0.00000 2.74315181e-01 1.71395605e-01 3.70191582e-02 2.19232119e+02 -1.01566003e+01 1.41745068e+02 3.37281993e+00 1.63656049e+00 8.27632763e+01 -0.0005 -0.0004 0.0005 4.6722 6.3666 10.0609 41.0653 67.1168 100.1668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7236 67.0359 100.1537 117.1338 163.0937 202.8445 230.2194 257.3507 263.1525 272.7876 303.2924 358.1853 418.3639 461.1310 472.4792 492.9736 521.2904 551.3239 609.9350 651.9222 691.7077 724.0667 780.4485 798.5600 807.8528 845.2190 861.6315 869.5975 891.2410 922.5885 932.7466 943.8770 963.4027 981.6067 994.3921 1029.1690 1077.3909 1078.6064 1095.1356 1106.2213 1111.5285 1132.5060 1152.4055 1172.8930 1175.9831 1194.8463 1240.3516 1256.3150 1278.7080 1295.1026 1311.4189 1338.0599 1341.1010 1347.5889 1366.6288 1389.9104 1424.3979 1438.5986 1453.2079 1461.1445 1465.8560 1470.1497 1474.8285 1476.3478 1483.5273 1578.9737 1615.9551 1657.3006 2942.0144 2951.8984 2956.3753 2977.2670 2977.7060 3001.0685 3015.1288 3037.3948 3042.4000 3046.8596 3104.2152 3121.9856 3127.2584 3153.6488 3164.4456 3168.8376 3.2327 3.1631 3.2576 3.9689 2.2628 1.7575 2.6941 3.0073 1.8642 3.2115 2.1351 3.5063 2.6518 2.5314 4.0707 3.1613 4.2225 4.4270 3.5237 4.1510 1.8456 2.8716 1.5458 2.3751 1.8443 1.4982 2.6569 1.4667 1.6738 1.4263 2.4219 2.8028 1.3400 5.3984 4.4917 2.7300 1.8296 1.7644 1.6457 1.4180 1.2608 1.1692 1.4050 1.5544 1.4339 1.4978 1.2956 1.7264 1.7302 1.3422 1.2669 1.4041 1.6628 1.6450 1.8154 6.9410 2.2075 1.3710 1.1050 1.1022 1.0505 1.1022 1.0663 1.0990 2.3185 5.6532 6.5471 6.6329 1.0653 1.0644 1.0331 1.0624 1.0664 1.0894 1.0935 1.0989 1.1037 1.1042 1.0897 1.0990 1.0865 1.0920 1.0911 1.0963 0.0032 0.0084 0.0193 0.0321 0.0355 0.0426 0.0841 0.1173 0.0761 0.1408 0.1157 0.2650 0.2735 0.3171 0.5354 0.4527 0.6761 0.7928 0.7723 1.0394 0.5203 0.8870 0.5547 0.8924 0.7092 0.6306 1.1622 0.6535 0.7833 0.7153 1.2415 1.4712 0.7328 3.0647 2.6169 1.7037 1.2513 1.2094 1.1629 1.0224 0.9177 0.8835 1.0994 1.2598 1.1683 1.2599 1.1744 1.6054 1.6669 1.3264 1.2837 1.4812 1.7620 1.7601 1.9976 7.9003 2.6388 1.6717 1.3748 1.3864 1.3300 1.4036 1.3665 1.4113 3.0064 8.3041 10.0730 10.7339 5.4327 5.4646 5.3198 5.5487 5.5708 5.7807 5.8570 5.9731 6.0191 6.0395 6.1869 6.3112 6.2603 6.3991 6.4375 6.4858 0.0193 5.5302 3.1101 0.8627 1.1153 0.2281 2.2996 1.6865 0.3689 0.2225 1.5220 1.2447 3.6091 1.1574 1.8793 0.3812 0.7784 6.7943 2.4316 1.8816 22.4794 16.7973 56.9153 17.4671 5.1394 17.8607 4.3143 1.8974 17.5616 4.3537 4.1642 4.4841 0.4680 3.8450 34.1597 41.2392 0.6050 0.5040 9.1769 3.3580 0.2454 7.2737 4.9755 0.2922 84.5330 44.1481 3.5450 33.9571 18.9182 12.7427 2.5412 1.2415 1.6626 13.0376 19.7788 8.2919 31.8102 1.6424 1.6841 25.2830 12.5814 11.4833 23.6831 6.6697 42.8798 80.5380 112.9020 7.1644 45.3629 29.5309 72.7054 29.9190 29.7478 60.8204 26.4043 70.1206 51.1879 70.1452 26.0543 28.4154 6.8106 18.3334 9.1520 11.2074 8 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 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