Gaussian 09 GINC-KIMIK2027 CBGUSER 000203003 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 1 1 AuxInfo=1/0/N:14,5,4,6,10,11,12,13,7,9,3,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30O1NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3s6;s7;s9;s9;s2s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23821.inp" -scrdir="/scratch/" chk=000203003.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 000203003 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 14 14 14 8 12 13 14 4 7 8 15 5 16 17 6 18 19 8 20 21 9 22 23 10 11 12 24 13 25 26 27 28 29 30 1.209 1.3825 1.3763 1.48 1.5428 1.5354 1.5404 1.1185 1.5424 1.1035 1.1059 1.534 1.1061 1.1051 1.504 1.1092 1.1107 1.4975 1.1175 1.1143 1.4097 1.4074 1.3873 1.1167 1.3938 1.0985 1.1035 1.1031 1.1081 1.1109 1.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 4 4 4 7 7 8 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 3 3 3 9 9 22 1 1 3 7 7 10 9 9 12 9 9 13 2 2 10 2 2 11 2 2 2 28 28 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 14 7 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 3 6 6 10 11 11 12 24 24 13 25 25 10 26 26 11 27 27 28 29 30 29 30 30 120.2237 119.3672 120.4091 112.7662 104.3341 108.9793 113.2024 110.0134 107.2361 106.4912 111.5852 111.4076 111.2583 110.0783 106.0883 106.7711 110.8476 111.1669 110.7945 111.5297 105.8028 106.5659 112.4841 112.0612 111.2705 110.3021 104.244 113.0763 109.6745 109.0459 109.5571 110.7824 104.3394 123.9953 125.8623 110.1419 121.3739 121.0977 117.5221 121.0117 119.4272 119.5493 120.7712 120.4208 118.8079 120.1692 118.4549 121.3759 120.3012 118.6617 121.0371 112.5182 111.2388 111.2715 106.8893 106.89 107.7624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 7 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 7 7 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 3 3 22 22 23 23 7 7 11 11 7 7 10 10 9 9 24 24 9 9 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 26 10 26 11 27 11 27 28 29 30 28 29 30 5 16 17 5 16 17 5 16 17 9 22 23 9 22 23 9 22 23 1 6 1 6 1 6 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 1 3 1 3 1 3 10 11 10 11 10 11 12 24 12 24 13 25 13 25 2 26 2 26 2 27 2 27 -0.2387 179.7712 179.776 -0.2142 0.1808 -179.8511 -179.8341 0.1341 179.492 -60.6039 59.5641 -0.4933 119.4108 -120.4212 -146.2679 92.1466 -26.2262 -23.0219 -144.6074 97.0198 91.2643 -30.3212 -148.694 -155.7356 81.6656 -32.0181 86.0995 -36.4993 -150.183 -33.8497 -156.4485 89.8678 -165.6404 14.6025 -42.6782 137.5647 78.8454 -100.9117 23.4521 -97.3137 145.3029 145.2453 24.4796 -92.9039 -97.4453 141.789 24.4055 -14.2162 -136.4067 106.5241 106.5835 -15.607 -132.6762 -135.8377 101.9719 -15.0974 179.896 -0.3525 -57.1507 122.6008 58.0346 -122.2139 -68.7449 112.1872 53.9192 -125.1487 168.4977 -10.5702 -178.8998 2.3587 0.2002 -178.5413 178.8448 -1.193 -0.2578 179.7043 0.044 -179.9661 178.784 -1.2261 0.0725 -179.8948 -179.8903 0.1424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 6239 LenP2D= 21085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.50D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00217 0.00361 0.00519 0.00665 0.01432 0.01496 0.01554 0.01977 0.02041 0.02078 0.02093 0.02117 0.02134 0.02209 0.02724 0.03658 0.03945 0.04344 0.04572 0.04799 0.05178 0.05461 0.05703 0.05833 0.06642 0.06758 0.06896 0.06991 0.07418 0.07452 0.08651 0.09530 0.09959 0.10954 0.13316 0.15352 0.15744 0.15986 0.15998 0.16001 0.16014 0.16040 0.16215 0.20068 0.21496 0.22003 0.22710 0.23165 0.24136 0.24911 0.24993 0.26668 0.26858 0.27630 0.29108 0.29685 0.31505 0.31645 0.31783 0.31949 0.32174 0.32374 0.32448 0.32515 0.32655 0.32767 0.32998 0.33043 0.33107 0.33268 0.33321 0.33419 0.33839 0.34087 0.36290 0.41959 0.43174 0.45613 0.46718 0.47879 0.48460 0.49832 0.83207 RFO step: Lambda=-1.34853376D-07. 1 2 3 0.00288009 0.00000553 0.00000000 0.00000429 0.00000088 0.00000088 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 A56 A57 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 2.37781 2.60825 2.59756 2.82559 2.93677 2.95016 2.92939 2.10217 2.93910 2.08409 2.09353 2.92773 2.08917 2.08165 2.88397 2.08613 2.09574 2.86408 2.09564 2.08719 2.69566 2.68665 2.63716 2.07500 2.64657 2.06617 2.06466 2.06325 2.07721 2.08173 2.08162 2.09455 2.08067 2.10797 1.99396 1.79784 1.88221 2.00825 1.91462 1.85697 1.81270 1.96324 1.91671 1.96812 1.92270 1.88021 1.81578 1.92091 1.95912 1.92700 1.96667 1.87483 1.83631 2.00995 1.94631 1.93869 1.87800 1.85207 2.02527 1.88497 1.88670 1.89146 1.90475 1.86435 2.18036 2.19596 1.90646 2.12646 2.11348 2.04306 2.10052 2.08095 2.10171 2.10852 2.10948 2.06518 2.11379 2.03227 2.13712 2.10593 2.04044 2.13681 1.91300 1.91299 1.91363 1.90424 1.90442 1.91548 0.00031 -3.13675 3.13941 0.00235 0.00166 3.14105 -3.13741 0.00199 -3.14122 -1.05177 1.05189 -0.00213 2.08732 -2.09221 -2.78876 1.36092 -0.73287 -0.59814 -2.73164 1.45776 1.36107 -0.77243 -2.86622 -2.70427 1.45232 -0.55887 1.50386 -0.62273 -2.63392 -0.58874 -2.71533 1.55666 -2.80094 0.31141 -0.61960 2.49276 1.50452 -1.66631 0.67166 -1.39292 2.80310 2.80193 0.73735 -1.34982 -1.38008 2.83853 0.75135 -0.47236 -2.61303 1.55855 1.58803 -0.55264 -2.66425 -2.59880 1.54372 -0.56789 -3.07189 0.09928 -0.88601 2.28515 1.13413 -1.97789 -1.03127 2.13158 1.09187 -2.02846 3.11600 -0.00433 -3.11722 0.02291 0.00392 -3.13913 3.11930 -0.01764 -0.00201 -3.13895 -0.00317 3.13361 3.13990 -0.00650 -0.00075 -3.14002 3.13630 -0.00297 0.00015 0.00001 -0.00001 -0.00002 0.00009 -0.00009 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00007 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00007 0.00003 0.00003 0.00020 -0.00026 0.00005 0.00001 -0.00004 0.00000 0.00000 0.00011 0.00002 -0.00001 0.00006 0.00005 -0.00017 0.00010 0.00003 0.00006 0.00013 0.00001 0.00003 -0.00007 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00002 -0.00004 0.00007 -0.00011 -0.00014 0.00019 -0.00005 0.00000 0.00003 -0.00005 -0.00004 -0.00002 0.00004 0.00004 0.00016 -0.00007 0.00003 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0.00111 0.00129 0.00012 0.00004 0.00018 0.00010 0.00005 0.00004 -0.00004 -0.00004 0.00014 -0.00015 0.00011 0.00000 -0.00010 0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00009 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00005 -0.00005 -0.00007 0.00002 0.00013 0.00000 -0.00001 -0.00014 0.00008 -0.00001 0.00010 -0.00002 0.00001 0.00007 -0.00008 0.00019 -0.00012 -0.00005 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00001 0.00017 0.00006 0.00008 -0.00006 -0.00019 -0.00007 0.00003 -0.00002 -0.00002 0.00015 -0.00012 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00003 -0.00006 0.00004 -0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00021 -0.00012 0.00009 0.00017 0.00015 0.00007 -0.00015 -0.00023 0.00126 0.00126 0.00125 0.00156 0.00156 0.00155 0.00000 0.00009 0.00015 -0.00004 0.00005 0.00011 -0.00009 0.00001 0.00006 -0.00028 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0.00063 0.00002 0.00008 -0.00033 -0.00020 -0.00026 0.00016 -0.00020 0.00005 0.00008 -0.00002 -0.00005 -0.00002 -0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00004 -0.00008 0.00004 0.00002 -0.00007 0.00005 -0.00007 -0.00002 -0.00005 0.00002 0.00010 0.00002 0.00002 -0.00006 0.00038 0.00030 -0.00018 -0.00018 -0.00054 -0.00054 0.00278 0.00275 0.00273 0.00314 0.00311 0.00309 -0.00037 -0.00024 -0.00017 -0.00020 -0.00007 -0.00001 -0.00034 -0.00021 -0.00015 -0.00110 -0.00111 -0.00086 -0.00106 -0.00108 -0.00082 -0.00129 -0.00130 -0.00105 0.00027 0.00061 0.00032 0.00065 0.00057 0.00090 -0.00023 -0.00018 -0.00002 -0.00047 -0.00041 -0.00025 -0.00035 -0.00030 -0.00014 0.00061 0.00124 0.00115 0.00064 0.00127 0.00118 0.00050 0.00113 0.00104 -0.00048 -0.00082 -0.00109 -0.00143 -0.00121 -0.00156 0.00478 0.00479 0.00498 0.00499 0.00438 0.00440 -0.00018 -0.00118 -0.00019 -0.00119 0.00003 0.00008 0.00004 0.00009 0.00016 0.00025 0.00118 0.00127 0.00014 0.00015 0.00009 0.00009 2.37802 2.60822 2.59755 2.82559 2.93712 2.94976 2.92955 2.10218 2.93897 2.08409 2.09355 2.92783 2.08923 2.08162 2.88402 2.08618 2.09562 2.86428 2.09568 2.08723 2.69580 2.68668 2.63718 2.07495 2.64660 2.06615 2.06461 2.06319 2.07717 2.08169 2.08161 2.09453 2.08068 2.10797 1.99398 1.79768 1.88200 2.00846 1.91471 1.85697 1.81272 1.96305 1.91675 1.96809 1.92284 1.88023 1.81595 1.92091 1.95907 1.92688 1.96677 1.87473 1.83633 2.00960 1.94684 1.93835 1.87822 1.85202 2.02590 1.88499 1.88678 1.89113 1.90455 1.86409 2.18052 2.19576 1.90651 2.12654 2.11345 2.04301 2.10050 2.08091 2.10177 2.10855 2.10947 2.06516 2.11383 2.03219 2.13715 2.10595 2.04037 2.13687 1.91293 1.91297 1.91358 1.90425 1.90452 1.91551 0.00033 -3.13681 3.13979 0.00265 0.00148 3.14087 -3.13795 0.00145 -3.13844 -1.04902 1.05463 0.00100 2.09042 -2.08911 -2.78913 1.36069 -0.73304 -0.59834 -2.73170 1.45775 1.36073 -0.77264 -2.86637 -2.70536 1.45121 -0.55972 1.50280 -0.62381 -2.63475 -0.59002 -2.71663 1.55562 -2.80067 0.31201 -0.61928 2.49340 1.50509 -1.66541 0.67143 -1.39309 2.80308 2.80146 0.73694 -1.35008 -1.38043 2.83823 0.75121 -0.47175 -2.61178 1.55970 1.58867 -0.55137 -2.66307 -2.59830 1.54485 -0.56685 -3.07236 0.09846 -0.88711 2.28371 1.13292 -1.97945 -1.02650 2.13637 1.09685 -2.02346 3.12038 0.00007 -3.11740 0.02173 0.00374 -3.14032 3.11933 -0.01756 -0.00197 -3.13885 -0.00301 3.13386 3.14108 -0.00523 -0.00061 -3.13988 3.13639 -0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000022 0.009308 0.002880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.163780e-07 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 13 14 14 14 8 12 13 14 4 7 8 15 5 16 17 6 18 19 8 20 21 9 22 23 10 11 12 24 13 25 26 27 28 29 30 1.2583 1.3802 1.3746 1.4952 1.5541 1.5612 1.5502 1.1124 1.5553 1.1029 1.1078 1.5493 1.1055 1.1016 1.5261 1.1039 1.109 1.5156 1.109 1.1045 1.4265 1.4217 1.3955 1.098 1.4005 1.0934 1.0926 1.0918 1.0992 1.1016 1.1015 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 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 12 12 13 4 4 4 7 7 8 3 3 3 5 5 16 4 4 4 6 6 18 5 5 5 8 8 20 3 3 3 9 9 22 1 1 3 7 7 10 9 9 12 9 9 13 2 2 10 2 2 11 2 2 2 28 28 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 14 7 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 3 6 6 10 11 11 12 24 24 13 25 25 10 26 26 11 27 27 28 29 30 29 30 30 120.0087 119.2134 120.7778 114.2456 103.0085 107.8427 115.064 109.6996 106.3963 103.8599 112.4854 109.8195 112.7649 110.1624 107.7279 104.0364 110.0602 112.2493 110.4091 112.6816 107.4199 105.2125 115.1614 111.5153 111.0789 107.6016 106.1159 116.0395 108.0007 108.1001 108.3728 109.1342 106.8195 124.9253 125.8193 109.232 121.8375 121.0932 117.0587 120.3511 119.2299 120.419 120.8093 120.8641 118.3261 121.1111 116.4407 122.4477 120.6607 116.9087 122.4304 109.6069 109.6062 109.6432 109.1046 109.1152 109.749 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 7 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 7 7 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 3 3 22 22 23 23 7 7 11 11 7 7 10 10 9 9 24 24 9 9 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 26 10 26 11 27 11 27 28 29 30 28 29 30 5 16 17 5 16 17 5 16 17 9 22 23 9 22 23 9 22 23 1 6 1 6 1 6 6 18 19 6 18 19 6 18 19 8 20 21 8 20 21 8 20 21 1 3 1 3 1 3 10 11 10 11 10 11 12 24 12 24 13 25 13 25 2 26 2 26 2 27 2 0.0177 -179.7227 179.8752 0.1348 0.095 179.9692 -179.7603 0.1139 -179.9787 -60.262 60.269 -0.1223 119.5944 -119.8746 -159.7844 77.9751 -41.9903 -34.2708 -156.5112 83.5234 77.9835 -44.2569 -164.2223 -154.9431 83.212 -32.0207 86.1649 -35.68 -150.9127 -33.7321 -155.577 89.1903 -160.4823 17.8422 -35.5002 142.8244 86.2028 -95.4726 38.4835 -79.8082 160.6058 160.5386 42.2469 -77.3392 -79.0728 162.6355 43.0494 -27.0642 -149.7154 89.2983 90.9873 -31.6639 -152.6502 -148.9001 88.4487 -32.5376 -176.0061 5.688 -50.7649 130.9292 64.9811 -113.3248 -59.0876 122.1306 62.5597 -116.222 178.5336 -0.2481 -178.6037 1.3124 0.2249 -179.859 178.7226 -1.0107 -0.1152 -179.8486 -0.1819 179.5427 179.903 -0.3725 -0.043 -179.91 179.697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,5,4,6,10,11,12,13,7,9,3,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30O1NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3s6;s7;s9;s9;s2s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172048 0.000000 2.432457 5.119298 0.000000 3.590733 6.536752 1.542839 0.000000 3.608888 7.556036 2.471955 1.542447 0.000000 2.419549 7.116812 2.496057 2.469404 1.534046 0.000000 2.979252 4.305705 1.535425 2.563452 3.782151 3.744255 0.000000 1.208985 5.634427 1.540362 2.435120 2.435371 1.504017 2.567852 0.000000 3.293434 2.808374 2.530288 3.858817 4.990255 4.741529 1.497469 3.329525 0.000000 2.849092 2.400709 3.199759 4.700787 5.525069 4.888082 2.535315 3.384065 1.409726 0.000000 4.658353 2.402641 3.566667 4.692186 5.988913 5.963748 2.529909 4.616987 1.407438 2.408709 0.000000 4.006535 1.382476 4.480037 5.990918 6.817908 6.154692 3.810724 4.661198 2.434541 1.387265 2.775461 0.000000 5.437956 1.376282 4.751544 5.989263 7.201348 7.038005 3.811072 5.618326 2.435355 2.772467 1.393836 2.391845 0.000000 6.434860 1.480012 6.556497 7.984984 8.966233 8.472814 5.785632 6.995437 4.288339 3.750542 3.761774 2.471536 2.479242 0.000000 2.867525 4.805149 1.118508 2.180340 2.978536 3.068675 2.187260 2.155181 2.621716 3.233963 3.401212 4.302743 4.432887 6.163969 0.000000 4.478728 6.763562 2.202452 1.103521 2.197997 3.374369 3.103706 3.347642 4.233211 5.230039 4.775896 6.413125 6.056210 8.173182 2.376116 0.000000 4.066471 6.882868 2.202013 1.105885 2.184793 3.037040 2.627584 3.013595 4.093273 5.030337 4.898439 6.361522 6.263632 8.358726 3.062181 1.765534 0.000000 4.216094 7.941475 3.046712 2.194744 1.106087 2.186665 4.491359 3.089809 5.547242 6.067932 6.430868 7.268122 7.576624 9.297099 3.172416 2.376750 3.032686 0.000000 4.413147 8.487604 3.379235 2.198040 1.105104 2.195184 4.486156 3.297059 5.822974 6.405451 6.816623 7.740975 8.087425 9.923031 4.012619 2.776712 2.362000 1.763643 0.000000 2.786778 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-136.4269 -149.6180 -166.4032 95.9834 -77.4946 101.0158 -661.0843 -658.6956 -146.9060 -15.0003 -27.5708 -56.2469 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,4,6,10,11,12,13,7,9,3,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30O1NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3s6;s7;s9;s9;s2s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.399316 0.000000 2.493937 5.238439 0.000000 3.628795 6.657053 1.554073 0.000000 3.666489 7.620719 2.447883 1.555307 0.000000 2.481934 7.292905 2.508111 2.447061 1.549286 0.000000 3.047085 4.345298 1.561158 2.616286 3.864418 3.832813 0.000000 1.258285 5.806853 1.550168 2.429548 2.443399 1.526129 2.625005 0.000000 3.443731 2.829912 2.609919 3.945205 5.057728 4.870529 1.515608 3.447199 0.000000 3.000705 2.417223 3.226816 4.749555 5.542486 4.995300 2.571547 3.477252 1.426480 0.000000 4.858334 2.411278 3.725775 4.849199 6.109903 6.146006 2.558109 4.791529 1.421716 2.429250 0.000000 4.205823 1.380225 4.542429 6.063018 6.842962 6.294869 3.847064 4.793834 2.448286 1.395523 2.779070 0.000000 5.664249 1.374568 4.909143 6.145880 7.307193 7.231157 3.845696 5.806556 2.454042 2.788758 1.400505 2.385826 0.000000 6.679650 1.495239 6.692107 8.122660 9.036994 8.666634 5.840391 7.185169 4.325025 3.776797 3.787029 2.480980 2.495720 0.000000 2.955898 4.957261 1.112418 2.170720 2.806636 3.018387 2.201251 2.148032 2.710497 3.214222 3.638865 4.344326 4.666883 6.335202 0.000000 4.575115 6.838010 2.223148 1.102851 2.227714 3.425619 3.051001 3.398150 4.244470 5.226985 4.864062 6.440097 6.160175 8.274365 2.445637 0.000000 3.933970 7.053231 2.193162 1.107847 2.198660 2.845630 2.741543 2.864356 4.234998 5.113420 5.126760 6.468884 6.485589 8.545473 3.080097 1.785403 0.000000 4.122642 7.702938 2.849871 2.195625 1.105541 2.194786 4.365517 2.957762 5.354052 5.778888 6.313478 6.971734 7.417624 9.053984 2.765546 2.474801 3.096287 0.000000 4.552072 8.649733 3.422805 2.220323 1.101564 2.220343 4.702742 3.376877 6.008167 6.558626 7.024326 7.885994 8.275753 10.084700 3.863883 2.715705 2.472623 1.778997 0.000000 2.801028 7.729413 3.331968 3.408665 2.252396 1.103931 4.710786 2.181646 5.554627 5.457470 6.847448 6.649694 7.815703 9.018286 3.575185 4.278760 3.922591 2.467716 2.818986 0.000000 2.827572 7.884001 3.179916 2.957541 2.211447 1.109019 4.233729 2.140702 5.383625 5.515903 6.691309 6.851180 7.817561 9.274608 3.917685 4.003648 2.942596 3.085446 2.448999 1.768690 0.000000 2.885438 4.803014 2.176473 3.037911 4.156385 3.856829 1.108963 2.689724 2.141590 2.872764 3.237101 4.170730 4.432406 6.266475 3.068195 3.694393 2.810066 4.862473 4.873992 4.780560 3.973484 0.000000 4.092952 4.816109 2.174517 2.655498 4.140554 4.463537 1.104496 3.494161 2.148111 3.464577 2.617654 4.596035 4.015638 6.287040 2.713501 2.748079 2.635173 4.634698 4.839854 5.419463 4.828457 1.777230 0.000000 2.054075 3.410460 3.061496 4.578438 5.116870 4.306975 2.781853 2.812434 2.184094 1.098042 3.428795 2.169076 3.886725 4.649772 3.186926 5.248231 4.928871 5.409372 6.116149 4.669290 4.766238 2.848929 3.840631 0.000000 5.528609 3.386171 3.976180 4.794636 6.196533 6.469533 2.788643 5.255702 2.193541 3.435703 1.093370 3.871669 2.147094 4.642277 3.944930 4.614673 4.987540 6.418843 7.012737 7.265382 6.985332 3.504405 2.387263 4.355277 0.000000 4.487025 2.107526 5.289231 6.839607 7.451955 6.733969 4.753200 5.272705 3.455260 2.185703 3.870274 1.092571 3.350610 2.616970 5.070685 7.296118 7.267368 7.549179 8.504613 6.943907 7.270922 4.971857 5.590073 2.537809 4.962058 0.000000 6.743370 2.107118 5.831650 6.960552 8.184695 8.220623 4.744822 6.830888 3.457996 3.879503 2.189416 3.354429 1.091825 2.652127 5.546251 6.847401 7.285416 8.256841 9.126225 8.824058 8.818163 5.350984 4.728568 4.977197 2.505151 4.210921 0.000000 7.520699 2.132387 7.243065 8.584405 9.606522 9.378147 6.304056 7.912263 4.816292 4.548840 3.970540 3.385021 2.571597 1.099214 6.863879 8.615109 8.989359 9.606311 10.632145 9.793113 10.000472 6.791984 6.578353 5.516605 4.622503 3.683078 2.253165 0.000000 6.905368 2.134175 7.216216 8.681365 9.578935 9.068568 6.285354 7.558535 4.801485 4.101199 4.406177 2.780652 3.205943 1.101607 6.985014 8.935793 9.014276 9.683646 10.612309 9.415779 9.580067 6.535011 6.798519 4.855236 5.290094 2.652686 3.406030 1.792889 0.000000 6.812359 2.134600 6.926924 8.380706 9.152550 8.759568 6.298438 7.331224 4.805524 4.102968 4.409892 2.781246 3.207936 1.101548 6.429914 8.527068 8.919987 9.053883 10.231757 8.987445 9.449562 6.802972 6.817470 4.856247 5.295694 2.654808 3.407925 1.792959 1.801947 0.000000 1.8323622 0.3181880 0.2840892 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= 168 169 169 169 169 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 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= 6212 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.46D-03 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 -595.575382398037 -595.578878699078 -0.003496301041 -595.582663254547 -0.003784555469 -595.655337836203 -0.072674581657 -595.785453102409 -0.130115266206 -595.823627477604 -0.038174375194 -595.825497444459 -0.001869966856 -595.825904951682 -0.000407507223 -595.825962964050 -0.000058012367 -595.825987745099 -0.000024781049 -595.825991657519 -0.000003912420 -595.826042764239 -0.000051106720 -595.826042923767 -0.000000159528 -595.826042931141 -0.000000007374 -595.826043014140 -0.000000082999 -595.826043024481 -0.000000010341 -595.826043024860 -0.000000000379 -595.826043024893 -0.000000000033 -595.826043024889 0.000000000004 -595.826043025 19 5.932168154478e+02 -3.101149916613e+03 1.046902917276e+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. -3.43564074e+00 7.46172194e-01 -1.61211825e-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 7 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 -0.033750844 -0.063861353 0.019246848 -0.003144819 0.001688383 0.000042562 0.007250369 0.009027663 0.003478035 0.000176842 0.008436030 -0.006020831 0.013267469 0.008005586 0.003834506 0.016164437 -0.002798188 0.004880913 0.000306846 -0.001742220 -0.017845876 0.028942271 0.051066662 -0.011693243 0.001231393 0.000265768 -0.007082039 0.010169056 -0.019557303 0.008487575 -0.001467035 0.010227120 -0.005698713 -0.005328430 -0.002960066 0.003405654 -0.006966840 0.004318377 -0.000721913 -0.018829996 -0.005498730 0.007393350 0.002476730 -0.003134541 -0.002668931 -0.000300893 0.000101818 -0.000886391 -0.001919470 -0.002950074 -0.000315049 -0.001656780 -0.000916309 -0.000286350 -0.001345859 0.000753484 0.000661567 -0.003119082 -0.001495529 -0.001296093 -0.004085032 -0.000075619 -0.000294426 -0.001246059 0.003231052 0.005053253 -0.002571990 -0.001734888 0.006261682 -0.009961234 0.009314763 -0.003172954 -0.001699180 -0.002776687 0.001538764 -0.002177152 0.006933888 -0.004682755 0.002983543 -0.007140084 0.003958811 0.007675089 -0.000734907 -0.001102491 0.004967519 0.003605483 0.000207236 0.003959129 0.000400423 -0.004682704 0.063861353 0.011674171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.837274735771 -595.837312403971 -0.000037668200 -595.837312445399 -0.000000041428 -595.837312582592 -0.000000137194 -595.837312631671 -0.000000049078 -595.837312635954 -0.000000004284 -595.837312636401 -0.000000000446 -595.837312636415 -0.000000000015 -595.837312636427 -0.000000000012 -595.837312636 9 5.928538707517e+02 -3.080546416552e+03 1.036821224689e+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 -18.874100 -14.263698 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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 N 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 1.13252 0.85916 0.97409 0.86644 1.25261 1.10056 1.02255 0.38786 0.26245 0.36431 1.15928 0.83099 0.84682 0.67107 1.00891 1.02377 1.03055 0.07890 0.16490 0.24221 1.17433 0.81405 0.72602 0.58509 0.87118 0.88239 0.86921 0.04479 0.07031 0.10595 1.17430 0.81423 0.72293 0.64992 0.83770 0.91753 0.90170 0.08827 0.22823 0.14135 1.17428 0.81428 0.72302 0.63010 0.91012 0.85846 0.89361 0.18765 0.08299 0.14691 1.17424 0.81420 0.72560 0.64756 0.86285 0.88851 0.93858 0.09693 0.09880 0.25933 1.17423 0.81412 0.72060 0.72652 0.84521 0.94985 0.89278 0.07184 0.24469 0.15162 1.17477 0.81379 0.80136 0.36935 0.90168 0.84064 0.67210 0.03846 0.06304 0.15358 1.17454 0.81387 0.77334 0.39919 0.93116 0.82397 0.77823 -0.14145 -0.07345 0.02623 1.17438 0.81390 0.75844 0.60281 0.94599 0.86761 0.80680 0.06215 0.12812 0.11980 1.17437 0.81399 0.75513 0.58742 0.90013 0.88374 0.83897 -0.01171 0.19434 0.20529 1.17442 0.81409 0.77018 0.49724 0.88998 0.85148 0.83894 0.02153 0.13642 0.16739 1.17443 0.81412 0.77358 0.46780 0.98347 0.81081 0.78372 0.12250 0.09966 0.12016 1.17425 0.81434 0.74093 0.72356 0.74211 0.98526 0.96588 0.06006 0.19200 0.18421 0.50666 0.23351 0.51353 0.24096 0.51224 0.25880 0.51321 0.25923 0.51253 0.23575 0.50464 0.22127 0.50134 0.23360 0.50258 0.23485 0.51103 0.24507 0.49024 0.16930 0.50743 0.21687 0.50794 0.20289 0.50845 0.20742 0.50741 0.23963 0.50441 0.21110 0.50456 0.21210 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 N 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 -0.222537 -0.057402 -0.143337 -0.476156 -0.421433 -0.506582 -0.591453 0.171225 0.494372 -0.280003 -0.341671 -0.161658 -0.150259 -0.582597 0.259838 0.245513 0.228967 0.227552 0.251721 0.274095 0.265054 0.262569 0.243905 0.340465 0.275704 0.289169 0.284130 0.252968 0.284496 0.283346 1.00000 -3.59689010e+00 9.17049344e-01 -1.21141213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.1424 2.3309 -0.3079 9.4399 -8.3893 -76.9621 -74.9914 7.1950 -3.6157 -4.2763 45.0583 -23.5145 -21.5438 7.1950 -3.6157 -4.2763 -162.6479 -18.1446 -12.5027 -9.3756 -11.9821 23.2806 5.2107 -5.3650 -10.7903 21.4229 -2567.8640 -550.9604 -367.0375 -113.2114 -150.0853 -141.7965 96.0061 -78.0391 96.0243 -697.4071 -677.7982 -143.1586 -20.7211 -29.0435 -56.9683 0 -595.8373126 7.091E-9 3.699E-5 33.4997365,-17.4824465,-16.01729,5.3493097,-2.6881603,-3.1793214 C01 [X(C12H16N1O1)] -3.2980955 0.731722 -0.2661432 @ -0.000070685 -0.000129407 0.000015749 -0.000034293 0.000003029 -0.000016277 -0.000144552 0.000013488 -0.000060574 0.000131825 0.000039705 0.000008950 -0.000025217 0.000013252 -0.000038035 0.000031940 -0.000033425 -0.000022303 0.000115754 0.000012109 0.000072185 0.000049322 0.000036736 -0.000036675 -0.000026484 0.000025710 -0.000067348 0.000025422 -0.000062277 0.000073269 0.000009578 0.000018059 0.000004055 0.000003921 -0.000033769 -0.000000606 -0.000027948 0.000014470 0.000025519 -0.000009691 -0.000001459 0.000005769 0.000017366 0.000008623 0.000004025 -0.000010870 0.000001191 0.000017556 0.000000933 0.000014128 -0.000009533 0.000007295 0.000004329 0.000025993 -0.000010300 0.000009653 0.000010989 -0.000005223 0.000000502 0.000000599 -0.000019552 -0.000006593 0.000020860 -0.000002700 0.000024360 0.000004806 -0.000012205 0.000012505 0.000002169 -0.000024697 0.000017701 -0.000030486 -0.000004081 0.000000209 0.000008402 -0.000005360 0.000020729 -0.000018096 0.000012261 -0.000017353 0.000012072 0.000015282 -0.000010776 -0.000004679 0.000007463 0.000007176 0.000003283 0.000005494 -0.000002605 -0.000011637 174.13449999999995 AuxInfo=1/0/N:14,5,4,6,10,11,12,13,7,9,3,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30O1NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3s6;s7;s9;s9;s2s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000203003 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 1 1 AuxInfo=1/0/N:14,5,4,6,10,11,12,13,7,9,3,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30O1NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3s6;s7;s9;s9;s2s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31150.inp" -scrdir="/scratch/" chk=000203003-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 000203003 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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| 0.000213 0.000068 0.130903 0.031612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.565777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.0339943971 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,4,6,10,11,12,13,7,9,3,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30O1NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3s6;s7;s9;s9;s2s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.399316 0.000000 2.493937 5.238439 0.000000 3.628796 6.657054 1.554073 0.000000 3.666490 7.620720 2.447884 1.555307 0.000000 2.481934 7.292905 2.508111 2.447061 1.549286 0.000000 3.047085 4.345298 1.561158 2.616286 3.864418 3.832813 0.000000 1.258285 5.806852 1.550168 2.429549 2.443400 1.526129 2.625005 0.000000 3.443731 2.829912 2.609919 3.945205 5.057728 4.870529 1.515608 3.447199 0.000000 3.000705 2.417224 3.226816 4.749555 5.542486 4.995300 2.571547 3.477252 1.426480 0.000000 4.858334 2.411278 3.725774 4.849199 6.109903 6.146006 2.558109 4.791528 1.421715 2.429250 0.000000 4.205823 1.380225 4.542429 6.063018 6.842963 6.294869 3.847065 4.793834 2.448287 1.395523 2.779071 0.000000 5.664248 1.374568 4.909142 6.145880 7.307193 7.231157 3.845695 5.806555 2.454042 2.788758 1.400505 2.385826 0.000000 6.679649 1.495239 6.692106 8.122661 9.036994 8.666634 5.840391 7.185169 4.325025 3.776796 3.787029 2.480979 2.495720 0.000000 2.955898 4.957261 1.112418 2.170721 2.806636 3.018387 2.201251 2.148032 2.710497 3.214222 3.638864 4.344326 4.666882 6.335201 0.000000 4.575116 6.838010 2.223148 1.102851 2.227714 3.425619 3.051002 3.398151 4.244470 5.226985 4.864062 6.440097 6.160175 8.274365 2.445637 0.000000 3.933971 7.053232 2.193163 1.107847 2.198661 2.845630 2.741543 2.864357 4.234998 5.113421 5.126760 6.468885 6.485589 8.545472 3.080097 1.785404 0.000000 4.122642 7.702938 2.849871 2.195625 1.105541 2.194786 4.365517 2.957762 5.354052 5.778887 6.313478 6.971734 7.417623 9.053984 2.765545 2.474801 3.096288 0.000000 4.552073 8.649733 3.422805 2.220323 1.101564 2.220343 4.702742 3.376877 6.008167 6.558626 7.024326 7.885994 8.275752 10.084700 3.863884 2.715705 2.472623 1.778997 0.000000 2.801028 7.729413 3.331967 3.408665 2.252397 1.103931 4.710786 2.181647 5.554626 5.457470 6.847448 6.649693 7.815703 9.018285 3.575185 4.278760 3.922592 2.467716 2.818987 0.000000 2.827573 7.884000 3.179916 2.957541 2.211447 1.109019 4.233728 2.140702 5.383625 5.515903 6.691309 6.851180 7.817560 9.274607 3.917685 4.003648 2.942597 3.085446 2.449000 1.768690 0.000000 2.885438 4.803014 2.176473 3.037911 4.156385 3.856829 1.108962 2.689724 2.141590 2.872764 3.237101 4.170730 4.432405 6.266474 3.068195 3.694393 2.810066 4.862473 4.873992 4.780560 3.973484 0.000000 4.092951 4.816110 2.174517 2.655497 4.140554 4.463537 1.104496 3.494161 2.148111 3.464577 2.617654 4.596036 4.015638 6.287040 2.713501 2.748079 2.635173 4.634698 4.839853 5.419463 4.828456 1.777229 0.000000 2.054074 3.410461 3.061496 4.578439 5.116870 4.306975 2.781853 2.812433 2.184095 1.098042 3.428795 2.169076 3.886725 4.649772 3.186925 5.248231 4.928872 5.409372 6.116149 4.669289 4.766237 2.848929 3.840631 0.000000 5.528609 3.386171 3.976180 4.794636 6.196533 6.469533 2.788643 5.255701 2.193541 3.435703 1.093370 3.871669 2.147094 4.642277 3.944929 4.614673 4.987540 6.418843 7.012737 7.265382 6.985332 3.504405 2.387264 4.355277 0.000000 4.487024 2.107526 5.289231 6.839608 7.451955 6.733969 4.753200 5.272704 3.455261 2.185703 3.870274 1.092571 3.350610 2.616970 5.070685 7.296119 7.267369 7.549179 8.504613 6.943906 7.270922 4.971857 5.590074 2.537809 4.962058 0.000000 6.743369 2.107118 5.831650 6.960552 8.184695 8.220622 4.744822 6.830887 3.457995 3.879502 2.189416 3.354429 1.091826 2.652127 5.546250 6.847400 7.285416 8.256841 9.126224 8.824058 8.818162 5.350983 4.728568 4.977197 2.505150 4.210922 0.000000 7.520699 2.132387 7.243065 8.584406 9.606523 9.378147 6.304057 7.912263 4.816292 4.548840 3.970540 3.385021 2.571598 1.099215 6.863879 8.615109 8.989360 9.606310 10.632146 9.793113 10.000472 6.791984 6.578353 5.516606 4.622502 3.683079 2.253166 0.000000 6.905367 2.134175 7.216216 8.681365 9.578935 9.068568 6.285354 7.558535 4.801484 4.101198 4.406177 2.780651 3.205943 1.101606 6.985013 8.935793 9.014275 9.683645 10.612308 9.415778 9.580066 6.535010 6.798519 4.855236 5.290093 2.652686 3.406030 1.792890 0.000000 6.812358 2.134600 6.926924 8.380706 9.152550 8.759568 6.298438 7.331224 4.805524 4.102968 4.409892 2.781246 3.207937 1.101549 6.429914 8.527068 8.919987 9.053882 10.231757 8.987445 9.449561 6.802971 6.817471 4.856247 5.295694 2.654808 3.407926 1.792959 1.801948 0.000000 C12H16NO(1+) 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,4,6,10,11,12,13,7,9,3,8,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30O1NCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s1s3s6;s7;s9;s9;s2s10;s2s11;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8323620 0.3181880 0.2840892 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= 6212 LenP2D= 20933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.46D-03 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 -595.593547213974 -595.585734647379 0.007812566595 -595.588882244992 -0.003147597613 -595.625273001710 -0.036390756718 -595.803637537111 -0.178364535401 -595.831368874065 -0.027731336954 -595.836148622343 -0.004779748278 -595.837184033412 -0.001035411069 -595.837285638107 -0.000101604695 -595.837333531596 -0.000047893489 -595.837338874588 -0.000005342992 -595.837278974324 0.000059900264 -595.837278975323 -0.000000000999 -595.837279094323 -0.000000119000 -595.837279121325 -0.000000027002 -595.837279129831 -0.000000008506 -595.837279130407 -0.000000000576 -595.837279130457 -0.000000000050 -595.837279130455 0.000000000003 -595.837279130 19 5.928540967427e+02 -3.080546535152e+03 1.036821164882e+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=113282491. 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= 2.79D+02 8.54D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 7.43D+01 1.57D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 2.34D-01 4.89D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 5.74D-05 7.26D-04. 46 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 6.20D-09 1.44D-05. 3 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 8.48D-13 1.02D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 4.30D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.224 5.865 127.342 6.511 0.425 82.998 291.016 16.509 253.605 20.768 -3.049 140.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1423.800S Tue Nov 7 02:30:40 2017 -18.87411 -14.26369 -10.13175 -10.12610 -10.10322 -10.10296 -10.09764 -10.08720 -10.07455 -10.04688 -10.03919 -10.00976 -10.00636 -10.00085 -1.09794 -1.06953 -0.93303 -0.88523 -0.88131 -0.84339 -0.80188 -0.76663 -0.75258 -0.72851 -0.70312 -0.64695 -0.63879 -0.62668 -0.59561 -0.59352 -0.58884 -0.57150 -0.56521 -0.54229 -0.52881 -0.52638 -0.51445 -0.50264 -0.49566 -0.49471 -0.47867 -0.46997 -0.45349 -0.44342 -0.43186 -0.41895 -0.41456 -0.40862 -0.40458 -0.39371 -0.31457 -0.25362 -0.22172 -0.18172 -0.10139 -0.09742 -0.05726 -0.05404 -0.03914 -0.02244 -0.01759 -0.01542 -0.01066 -0.00409 0.00501 0.00775 0.01294 0.02529 0.02979 0.03274 0.04121 0.05023 0.06172 0.06519 0.06727 0.06969 0.07271 0.09072 0.09662 0.10638 0.11367 0.12183 0.13294 0.13477 0.13917 0.15089 0.15801 0.16558 0.17154 0.17867 0.18206 0.18848 0.19307 0.19928 0.20356 0.20832 0.21715 0.22384 0.23600 0.25213 0.26110 0.27148 0.28015 0.28587 0.29162 0.29685 0.30788 0.32608 0.33608 0.34651 0.35338 0.38203 0.39186 0.39967 0.41739 0.42527 0.43523 0.45683 0.46523 0.47309 0.50156 0.52737 0.57834 0.62663 0.66447 0.68268 0.71078 0.71780 0.72138 0.75434 0.78225 0.79100 0.80531 0.82535 0.83624 0.84945 0.86038 0.87728 0.90506 0.90713 0.90857 0.92366 0.93815 0.98524 0.99515 1.02588 1.03812 1.04951 1.09376 1.10641 1.15211 1.17426 1.20536 1.24700 1.30198 1.32065 1.34756 1.62214 22.16663 22.30771 22.33392 22.37419 22.39519 22.44688 22.49715 22.51853 22.53476 22.55178 22.56477 22.56791 31.26295 41.43936 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 N 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 -0.222517 -0.057382 -0.142995 -0.476335 -0.421267 -0.506669 -0.591333 0.171038 0.494405 -0.280058 -0.341733 -0.161601 -0.150164 -0.582658 0.259750 0.245516 0.228975 0.227505 0.251701 0.274117 0.265078 0.262478 0.243854 0.340461 0.275733 0.289162 0.284105 0.252983 0.284507 0.283346 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.222517 -0.057382 0.116755 -0.001844 0.057939 0.032526 -0.085001 0.171038 0.494405 0.060402 -0.066001 0.127561 0.133942 0.238177 1.00000 3.22007935e+00 -9.40874893e-01 4.78861373e-01 1.87224312e+02 5.86531781e+00 1.27342219e+02 6.51108007e+00 4.25479603e-01 8.29977777e+01 -12.5001 -8.3160 -0.0007 -0.0001 0.0005 3.4939 30.7376 35.4081 49.6857 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 30.2955 35.3974 49.6664 87.3731 98.1468 151.1041 194.4186 203.1823 275.0811 298.6947 320.1115 390.0621 401.4777 447.9883 482.2018 520.4220 547.3341 584.4839 604.9581 662.5173 694.4101 726.7550 751.5109 803.1226 828.2186 848.8417 875.3010 881.6386 915.5891 934.2836 942.8773 978.1229 1013.4604 1033.1708 1040.6615 1050.8598 1055.4915 1083.5905 1122.5049 1124.3165 1152.5952 1154.8526 1168.3585 1176.7124 1185.0158 1210.4628 1219.6304 1238.8161 1261.7791 1274.4897 1283.9979 1305.0876 1315.8735 1322.5127 1353.8229 1366.9322 1423.9391 1433.3102 1451.9513 1460.1524 1469.5778 1475.4370 1479.1855 1483.5092 1505.6626 1551.7001 1635.5503 1640.4012 2955.1408 2986.4127 2993.3843 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