Gaussian 09 GINC-KIMIK2030 CBGUSER 000279131 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 201.07496099999992 0 1 AuxInfo=1/0/N:13,14,10,8,9,11,12,7,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:11.1,14.4/rA:34P4OOO1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s6;s7;s2;s3;s11;s12;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12158.inp" -scrdir="/scratch/" chk=000279131.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 000279131 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 11 12 6 7 7 8 9 10 15 16 17 18 19 20 21 22 23 24 13 25 26 14 27 28 29 30 31 32 33 34 1.6406 1.6639 1.4785 1.7386 1.4616 1.4519 1.5044 1.5033 1.538 1.5119 1.5101 1.5046 1.1069 1.0987 1.1025 1.0972 1.0962 1.0977 1.0997 1.0969 1.0991 1.0987 1.5184 1.1078 1.1064 1.5189 1.1089 1.1091 1.0947 1.0967 1.1007 1.0959 1.1008 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 4 1 1 1 1 5 5 7 7 8 5 5 6 6 10 6 6 6 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 2 2 2 13 13 25 3 3 3 14 14 27 11 11 11 29 29 30 12 12 12 32 32 33 1 1 1 1 1 1 2 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 11 12 6 7 8 9 8 9 9 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 104.3382 112.1904 104.7518 114.7403 100.5671 118.6026 116.3353 114.9009 125.2645 120.7207 120.4435 114.1589 118.1724 121.0898 113.4204 116.1506 119.3973 122.6016 117.8587 112.0719 113.5997 110.9521 111.1718 107.0252 106.5253 107.2293 110.9727 111.1647 111.7562 108.335 107.7104 106.7101 110.8608 112.247 110.8465 107.8168 108.1565 106.7177 103.608 107.2838 110.8034 112.272 112.2121 110.3655 110.6911 101.1947 110.6264 111.8664 112.5417 109.362 111.6415 111.6147 110.4038 108.4475 108.1061 106.4227 111.1776 112.4341 111.156 107.1788 107.9101 106.7337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 15 15 15 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 3 3 3 5 5 5 5 5 5 11 11 11 12 12 12 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 12 12 12 6 7 6 7 6 7 13 25 26 14 27 28 8 9 10 15 10 15 10 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -60.8997 174.2959 44.3508 -81.6155 41.5466 170.0214 -161.6538 123.3819 -53.6171 -128.5814 72.3008 -2.6635 160.2183 -80.8534 39.6841 82.1893 -159.0865 -43.2626 -2.4587 137.7983 -129.8103 9.4004 146.305 -1.1072 -1.8493 -149.2615 -55.8171 64.8083 -175.9544 13.1558 133.7812 -106.9815 163.6566 -75.7181 43.5192 144.6812 -94.6772 24.4327 77.3055 -162.0529 -42.943 -72.2379 48.4037 167.5136 -147.9608 -27.3201 91.9104 -79.1501 41.4906 160.7212 69.9309 -169.4284 -50.1978 168.757 -69.6831 48.4712 53.3228 174.8828 -66.9629 -71.6682 49.8918 168.0461 168.7544 -71.0711 48.5186 56.7183 176.8928 -63.5175 -66.8795 53.295 172.8847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40256 LenC2= 7759 LenP2D= 24777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.94D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00221 0.00323 0.00372 0.00565 0.00578 0.00750 0.01140 0.01448 0.02151 0.02251 0.02661 0.02830 0.04459 0.05269 0.05398 0.05570 0.05601 0.05645 0.05654 0.05666 0.05695 0.05720 0.05762 0.05798 0.05808 0.05867 0.05879 0.05900 0.09209 0.10897 0.10934 0.11668 0.11939 0.12949 0.13355 0.13550 0.13969 0.14449 0.15619 0.15872 0.15976 0.15994 0.15997 0.15999 0.16000 0.16005 0.16026 0.16037 0.16061 0.16103 0.16158 0.16284 0.16423 0.17088 0.19453 0.19819 0.20572 0.22085 0.22511 0.23201 0.24363 0.24890 0.27439 0.30368 0.30573 0.31074 0.31394 0.31592 0.31907 0.32139 0.32705 0.32806 0.32883 0.32947 0.33023 0.33549 0.33619 0.33667 0.33753 0.33779 0.33831 0.33850 0.33917 0.33961 0.34040 0.34106 0.34107 0.34169 0.34194 0.34312 0.35815 0.38237 0.39708 0.42594 0.58236 RFO step: Lambda=-7.45151592D-09. 1 2 0.00060840 0.00000024 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.26607 3.29124 3.01215 3.33864 2.82398 2.82251 2.89866 2.88107 2.89123 2.88652 2.87654 2.86300 2.08225 2.08777 2.08828 2.08955 2.09057 2.08802 2.08151 2.09016 2.08292 2.08837 2.88421 2.08890 2.09172 2.89540 2.08378 2.09131 2.09037 2.08495 2.08469 2.09068 2.08635 2.08654 1.86386 1.92737 1.80041 2.00675 1.72460 2.11317 2.09006 2.04045 2.14207 2.08064 2.07911 1.97277 2.05396 2.11988 2.00043 2.04489 1.99889 2.19120 1.98236 1.99969 1.95094 1.92800 1.91511 1.88950 1.89137 1.88736 1.92627 1.91655 1.95022 1.88855 1.89863 1.88204 1.92379 1.94983 1.92523 1.89435 1.88398 1.88490 1.84869 1.89755 1.89922 1.96267 1.95307 1.90053 1.95477 1.80053 1.90095 1.95026 1.94010 1.91192 1.91911 1.93225 1.92989 1.89532 1.89573 1.89065 1.91564 1.93790 1.93490 1.88759 1.88964 1.89687 -0.95320 3.13666 0.85467 -1.60191 0.54267 2.81902 3.13547 1.89141 -1.23377 -2.47783 0.97100 -0.27305 -3.06250 -0.94950 1.11816 1.35438 -2.82888 -0.79878 -0.00919 2.41722 -2.26061 0.15511 2.56481 -0.06029 -0.06616 -2.69126 -0.73989 1.36527 -2.83866 0.46239 2.56754 -1.63639 3.12761 -1.05042 1.02884 2.71779 -1.48484 0.60272 1.53995 -2.66269 -0.57512 -1.10550 0.97505 3.06261 -2.80573 -0.69805 1.39866 -1.55862 0.54905 2.64577 1.06206 -3.11345 -1.01673 -3.13914 -1.04480 1.05071 1.07369 -3.11516 -1.01965 -1.07201 1.02233 3.11784 3.07137 -1.12576 0.98465 1.06102 -3.13611 -1.02569 -1.08088 1.00518 3.11559 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00007 -0.00002 -0.00005 -0.00005 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00001 0.00003 -0.00008 0.00009 0.00005 -0.00006 -0.00006 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00036 -0.00036 -0.00030 0.00046 0.00047 0.00039 0.00008 0.00015 0.00012 0.00019 0.00008 0.00014 0.00095 0.00093 0.00097 0.00023 0.00023 0.00023 0.00008 0.00000 -0.00006 -0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00033 -0.00035 -0.00034 -0.00032 -0.00034 -0.00033 -0.00023 -0.00026 -0.00025 0.00063 0.00063 0.00063 0.00061 0.00061 0.00062 0.00054 0.00053 0.00054 -0.00025 -0.00024 -0.00025 -0.00024 -0.00022 -0.00024 -0.00024 -0.00023 -0.00024 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 -0.00001 -0.00001 -0.00002 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00010 -0.00005 -0.00004 -0.00005 0.00000 0.00000 -0.00004 -0.00006 -0.00002 0.00002 0.00004 0.00000 0.00001 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0.00004 0.00002 0.00024 0.00023 0.00020 0.00026 0.00025 0.00022 0.00023 0.00022 0.00019 -0.00019 -0.00020 -0.00017 -0.00020 -0.00021 -0.00018 -0.00012 -0.00014 -0.00010 0.00013 0.00012 0.00011 0.00008 0.00007 0.00006 0.00006 0.00005 0.00004 -0.00019 -0.00017 -0.00018 -0.00020 -0.00017 -0.00018 -0.00021 -0.00019 -0.00020 -0.00002 -0.00002 0.00002 -0.00008 -0.00007 -0.00003 0.00005 0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00007 -0.00003 0.00007 -0.00013 0.00009 0.00003 -0.00003 -0.00013 -0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00005 -0.00002 0.00000 -0.00005 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00052 -0.00051 -0.00042 0.00057 0.00060 0.00047 0.00020 0.00029 0.00025 0.00034 0.00018 0.00028 0.00117 0.00121 0.00123 0.00017 0.00016 0.00015 0.00019 0.00008 0.00008 0.00000 0.00008 0.00002 -0.00002 -0.00009 -0.00034 -0.00034 -0.00035 -0.00033 -0.00034 -0.00034 -0.00021 -0.00022 -0.00023 0.00087 0.00086 0.00084 0.00087 0.00086 0.00084 0.00076 0.00075 0.00073 -0.00044 -0.00044 -0.00042 -0.00043 -0.00043 -0.00041 -0.00037 -0.00036 -0.00035 0.00008 0.00008 0.00006 0.00001 0.00000 -0.00001 0.00005 0.00004 0.00002 -0.00026 -0.00023 -0.00024 -0.00030 -0.00026 -0.00028 -0.00026 -0.00023 -0.00025 3.26605 3.29121 3.01218 3.33856 2.82392 2.82248 2.89871 2.88111 2.89124 2.88650 2.87651 2.86299 2.08224 2.08777 2.08828 2.08955 2.09057 2.08802 2.08151 2.09015 2.08292 2.08838 2.88423 2.08891 2.09173 2.89540 2.08378 2.09132 2.09037 2.08495 2.08469 2.09068 2.08635 2.08654 1.86387 1.92740 1.80048 2.00672 1.72466 2.11304 2.09016 2.04048 2.14204 2.08051 2.07909 1.97273 2.05398 2.11993 2.00041 2.04486 1.99887 2.19125 1.98236 1.99967 1.95095 1.92801 1.91512 1.88949 1.89138 1.88735 1.92628 1.91652 1.95028 1.88856 1.89862 1.88201 1.92376 1.94990 1.92524 1.89433 1.88397 1.88487 1.84871 1.89760 1.89920 1.96267 1.95301 1.90053 1.95478 1.80056 1.90093 1.95023 1.94012 1.91190 1.91911 1.93225 1.92990 1.89532 1.89575 1.89063 1.91564 1.93793 1.93488 1.88760 1.88964 1.89684 -0.95372 3.13615 0.85426 -1.60134 0.54326 2.81948 3.13567 1.89170 -1.23353 -2.47749 0.97119 -0.27278 -3.06133 -0.94829 1.11939 1.35455 -2.82872 -0.79863 -0.00899 2.41731 -2.26053 0.15511 2.56489 -0.06028 -0.06618 -2.69135 -0.74022 1.36492 -2.83901 0.46206 2.56721 -1.63673 3.12740 -1.05064 1.02861 2.71866 -1.48398 0.60356 1.54082 -2.66182 -0.57428 -1.10474 0.97581 3.06335 -2.80617 -0.69849 1.39824 -1.55906 0.54862 2.64535 1.06170 -3.11381 -1.01708 -3.13905 -1.04473 1.05077 1.07370 -3.11516 -1.01967 -1.07196 1.02236 3.11786 3.07111 -1.12599 0.98441 1.06073 -3.13637 -1.02597 -1.08114 1.00495 3.11535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002479 0.000608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.619317e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 5 11 12 6 7 7 8 9 10 15 16 17 18 19 20 21 22 23 24 13 25 26 14 27 28 29 30 31 32 33 34 1.7283 1.7416 1.594 1.7667 1.4944 1.4936 1.5339 1.5246 1.53 1.5275 1.5222 1.515 1.1019 1.1048 1.1051 1.1057 1.1063 1.1049 1.1015 1.1061 1.1022 1.1051 1.5263 1.1054 1.1069 1.5322 1.1027 1.1067 1.1062 1.1033 1.1032 1.1063 1.1041 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 4 1 1 1 1 5 5 7 7 8 5 5 6 6 10 6 6 6 16 16 17 6 6 6 19 19 20 7 7 7 22 22 23 2 2 2 13 13 25 3 3 3 14 14 27 11 11 11 29 29 30 12 12 12 32 32 33 1 1 1 1 1 1 2 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 11 12 6 7 8 9 8 9 9 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 106.7915 110.4303 103.1556 114.9786 98.8121 121.076 119.7518 116.9091 122.7315 119.2119 119.1242 113.0313 117.6833 121.4603 114.616 117.1635 114.5277 125.5465 113.5809 114.5736 111.7804 110.4664 109.728 108.2606 108.3678 108.1377 110.3669 109.8104 111.7393 108.2061 108.7837 107.8332 110.2249 111.7173 110.3075 108.5381 107.9442 107.9969 105.9219 108.7218 108.8172 112.4529 111.9024 108.8923 112.0002 103.1625 108.9163 111.7418 111.1596 109.5447 109.957 110.71 110.5748 108.5939 108.6172 108.3262 109.758 111.0333 110.8615 108.1511 108.2687 108.6825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 15 15 15 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 2 2 3 3 3 5 5 5 5 5 5 11 11 11 12 12 12 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 12 12 12 6 7 6 7 6 7 13 25 26 14 27 28 8 9 10 15 10 15 10 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -54.6141 179.7172 48.9693 -91.7827 31.0925 161.5178 179.6491 108.3699 -70.69 -141.9692 55.6344 -15.6448 -175.4684 -54.4021 64.066 77.6004 -162.0828 -45.7667 -0.5263 138.4966 -129.5233 8.8873 146.9529 -3.4545 -3.7905 -154.1979 -42.3924 78.2241 -162.6433 26.4928 147.1094 -93.7581 179.199 -60.1844 58.9481 155.7178 -85.0753 34.5332 88.2324 -152.5607 -32.9522 -63.3406 55.8663 175.4749 -160.7563 -39.9955 80.1374 -89.3024 31.4584 151.5912 60.8518 -178.3874 -58.2546 -179.8593 -59.8628 60.2011 61.5177 -178.4858 -58.4219 -61.4216 58.5749 178.6388 175.9764 -64.5014 56.4164 60.7922 -179.6857 -58.7679 -61.9296 57.5926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.07496099999992 AuxInfo=1/0/N:13,14,10,8,9,11,12,7,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:11.1,14.4/rA:34P4OOO1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s6;s7;s2;s3;s11;s12;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640632 0.000000 1.663900 2.610040 0.000000 1.478454 2.590314 2.648290 0.000000 1.738629 2.677155 2.617716 2.769441 0.000000 2.882080 4.108042 3.206625 3.635026 1.504420 0.000000 2.820094 3.872352 3.858448 3.214924 1.503253 1.537986 0.000000 3.276854 4.795067 3.131998 3.679729 2.618015 1.511883 2.616643 0.000000 4.072427 4.996930 4.124780 5.052944 2.530423 1.510051 2.654087 2.526050 0.000000 3.996680 4.625458 5.146216 4.436269 2.552919 2.668885 1.504627 3.946240 3.128809 0.000000 2.637362 1.461637 3.091385 3.907249 2.975819 4.311362 4.330470 5.217402 4.765975 4.838783 0.000000 2.628895 3.292586 1.451935 3.043939 3.977241 4.547270 5.109632 4.171327 5.521590 6.450045 3.963305 0.000000 3.861275 2.342290 4.209941 4.910915 4.465098 5.826383 5.767754 6.675750 6.249481 6.176278 1.518420 4.700691 0.000000 3.308447 3.197846 2.444125 3.837807 4.757310 5.618620 6.049356 5.512802 6.467371 7.227526 3.680161 1.518936 3.918619 0.000000 2.988779 4.195823 4.132723 2.839016 2.262421 2.276331 1.106904 2.791679 3.583647 2.177340 4.959605 5.172851 6.320247 6.201758 0.000000 3.187376 4.812497 3.287113 3.126209 2.931630 2.196132 2.713746 1.098711 3.481895 4.140323 5.522575 4.086351 6.918976 5.488717 2.441027 0.000000 3.247250 4.691016 2.544458 3.819658 2.953945 2.166416 3.429080 1.102492 2.925381 4.782639 5.025839 3.460000 6.405422 4.817887 3.673883 1.769742 0.000000 4.366612 5.863183 4.155287 4.710044 3.536591 2.165129 3.261065 1.097175 2.683760 4.376527 6.200338 5.137143 7.678749 6.512002 3.417126 1.759752 1.770835 0.000000 4.976113 5.987854 5.083583 5.785446 3.400788 2.160255 3.075926 2.893536 1.096152 3.315944 5.817437 6.437690 7.303066 7.475716 3.877073 3.792557 3.485073 2.645545 0.000000 4.350300 5.244449 3.971670 5.441831 3.085780 2.163809 3.555375 2.715420 1.097679 4.184486 4.881968 5.287857 6.304225 6.212113 4.421990 3.790062 2.708022 2.822058 1.778608 0.000000 4.241940 4.826224 4.485267 5.353092 2.606244 2.172710 2.857017 3.475369 1.099713 2.899164 4.364837 5.931020 5.780616 6.666241 3.930533 4.341700 3.830800 3.754695 1.773225 1.763076 0.000000 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2.655903 2.832171 2.192287 2.722714 1.104800 3.524096 4.195144 5.554440 4.029364 6.886079 5.338296 2.382913 0.000000 3.399314 5.044521 2.977828 3.790360 3.062524 2.175959 3.485985 1.105069 2.837980 4.846506 5.624832 3.699910 7.112002 5.176873 3.675140 1.790771 0.000000 4.305486 5.924706 4.481283 4.393662 3.542508 2.167054 3.150221 1.105741 2.817371 4.311941 6.591577 5.293565 8.001968 6.717957 3.180496 1.792527 1.790144 0.000000 5.008770 6.181222 5.139747 5.790593 3.467580 2.170969 3.164850 2.860214 1.106284 3.535539 6.273565 6.392746 7.637595 7.646365 3.938273 3.858325 3.248063 2.664229 0.000000 4.276840 5.394830 3.890518 5.356216 3.009209 2.162867 3.529293 2.793680 1.104930 4.226002 5.313431 5.129381 6.774782 6.334744 4.367239 3.814625 2.614525 3.127876 1.791244 0.000000 4.348067 5.095044 4.564491 5.500415 2.657490 2.184581 2.820421 3.520581 1.101488 2.892735 4.866394 6.003513 6.143878 6.997563 3.880473 4.360923 3.823581 3.842622 1.794960 1.783141 0.000000 4.929300 5.546576 6.124502 5.318659 3.507322 3.219017 2.162712 4.290008 3.606282 1.106063 5.895876 7.424090 6.779910 8.315799 2.572396 4.510103 5.255884 4.343776 3.596073 4.699924 3.412855 0.000000 4.393876 4.739617 5.356464 5.295205 2.760261 2.886674 2.178552 4.347778 2.875112 1.102235 4.675263 6.798153 5.597354 7.570339 3.126326 4.774054 5.049704 4.686933 3.271834 3.838686 2.218004 1.792628 0.000000 4.145176 4.254926 5.568558 4.658775 3.027290 3.559034 2.163048 4.776950 4.199156 1.105119 4.562836 6.858703 5.208835 7.458259 2.557339 4.794255 5.625763 5.209491 4.621780 5.153417 3.800604 1.788251 1.785753 0.000000 2.974194 2.124977 3.555208 4.407847 2.674102 4.076708 3.793436 5.234651 4.449580 3.991144 1.105398 4.811610 2.200016 4.913259 4.470980 5.382950 5.384495 6.169557 5.484819 4.657434 3.950182 5.094857 3.707833 3.847277 0.000000 3.051771 2.127316 2.916385 4.455555 3.541880 4.884052 4.953209 5.671096 5.322665 5.530356 1.106892 3.788405 2.194324 3.519090 5.473090 5.737367 5.508626 6.721938 6.424162 5.193303 5.063985 6.620935 5.325410 5.458802 1.799851 0.000000 3.626848 4.558919 2.048625 4.138841 4.625376 4.969135 5.852603 4.490298 5.612769 7.190162 5.006877 1.102687 6.259168 2.194351 5.980724 4.438516 3.680938 5.414812 6.442652 5.031602 6.173715 7.979255 7.289287 7.574021 5.431425 4.345813 0.000000 2.865731 3.976278 2.127748 2.706427 4.255851 4.680049 5.214585 4.044071 5.752282 6.640282 4.930083 1.106675 6.084919 2.190078 5.027484 3.557937 3.583794 4.991984 6.520813 5.489048 6.359870 7.363662 7.003769 6.896142 5.422481 4.620121 1.804756 0.000000 4.926847 3.389402 5.351942 6.117986 5.154250 6.611803 6.203366 7.677612 6.965935 6.224181 2.169233 6.192084 1.106174 5.641951 6.726046 7.693242 7.741769 8.662587 8.003461 7.076692 6.381826 7.303897 5.939980 5.772412 2.553794 2.545849 6.846820 6.906806 0.000000 4.335986 2.655751 4.852174 5.196618 5.154147 6.674139 6.219585 7.464041 7.368634 6.552671 2.176638 5.355347 1.103307 4.547296 6.474833 7.242521 7.511732 8.516704 8.419264 7.469276 7.017810 7.622078 6.549225 6.048445 3.112183 2.537784 6.171457 5.933066 1.794216 0.000000 4.286784 2.656529 5.262704 5.161572 4.609050 6.116622 5.352692 7.145781 6.772799 5.329936 2.174828 6.121892 1.103172 5.691802 5.663890 6.972881 7.427217 8.096357 7.735091 7.113242 6.269648 6.354025 5.328816 4.658782 2.542201 3.107475 6.978101 6.578443 1.794369 1.788763 0.000000 4.392318 4.587897 3.458079 4.541369 5.935680 6.732549 7.163424 6.400686 7.616712 8.413037 5.173712 2.172011 5.916626 1.106341 7.101228 6.015194 5.846438 7.408608 8.537737 7.214540 8.003297 9.300046 8.628884 8.482938 6.012948 4.568613 2.539673 2.540469 6.589954 5.388251 6.653134 0.000000 3.113560 2.937468 2.817971 3.341466 4.771890 5.844203 5.951911 5.803621 6.858073 7.070486 3.712698 2.186499 4.366257 1.104050 5.875762 5.345112 5.521236 6.879574 7.828898 6.680996 7.098175 8.003152 7.339477 6.985084 4.623302 3.388555 3.111752 2.531059 5.189274 3.864337 4.979377 1.789956 0.000000 3.813323 3.669104 2.752515 4.568908 5.093632 6.071800 6.507874 6.120136 6.736719 7.577298 3.795011 2.184406 4.585267 1.104148 6.699306 5.963707 5.584939 7.190537 7.760151 6.308367 6.925004 8.561937 7.600815 7.640937 4.617267 2.985771 2.542546 3.108634 5.089848 4.199604 5.475897 1.791366 1.794169 0.000000 0.7172545 0.4587944 0.3467132 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40256 LenC2= 7707 LenP2D= 24375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.85D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -975.106300727165 -975.068350159587 0.037950567578 -975.428348422052 -0.359998262466 -974.203048341487 1.225300080566 -975.559962742239 -1.356914400752 -975.654006734171 -0.094043991932 -975.655446709372 -0.001439975201 -975.655737913465 -0.000291204093 -975.655757591982 -0.000019678516 -975.655760577435 -0.000002985454 -975.655927894609 -0.000167317174 -975.655928025160 -0.000000130552 -975.655928401778 -0.000000376617 -975.655928614555 -0.000000212778 -975.655928635450 -0.000000020895 -975.655928636174 -0.000000000724 -975.655928636323 -0.000000000149 -975.655928636312 0.000000000011 -975.655928636312 0.000000000000 -975.655928636 19 9.725212460830e+02 -4.662754136078e+03 1.529554819020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12019567e-01 1.73411960e-01 1.27486162e+00 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 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033863801 -0.020431747 0.073346158 -0.023892964 -0.016168400 0.001571767 0.010738604 0.012060849 0.020208629 0.001661973 0.013709508 -0.122514004 -0.004754767 -0.001463940 0.000279312 0.006785732 -0.002793613 -0.006167348 0.007554955 -0.003795118 0.003773647 -0.002402916 0.010992383 -0.004423291 -0.002187421 -0.007060806 0.006797790 -0.001576474 -0.007325168 0.003161784 -0.011198058 -0.012635665 0.009381310 -0.000286912 0.024977591 0.004257464 -0.005712220 -0.002660196 0.002163175 -0.009837809 -0.002085243 -0.001557162 -0.004212898 0.007364262 0.005556929 -0.003407708 -0.001931261 -0.004085269 -0.000765939 0.000464817 0.002054030 0.005733070 -0.001803908 0.002128849 0.006622672 0.000578024 -0.000839399 -0.000513491 0.005154791 0.001592674 -0.001139183 -0.001957144 -0.000541107 0.005877018 -0.001075970 -0.002290012 -0.000420355 0.001276445 0.002705925 -0.001758466 -0.002443552 -0.003600334 -0.000510512 0.003243799 0.003247087 0.001223516 -0.001112028 0.000225619 -0.005957479 0.001623791 -0.004740823 -0.000451726 -0.000432899 0.001427520 -0.000679597 -0.002491375 0.006940050 -0.000875756 0.005061583 0.000492298 0.001607144 -0.002966352 -0.001183887 -0.002211742 0.006366705 -0.001536467 0.001387703 -0.001690832 -0.002836757 0.001698205 0.001450668 0.005003842 0.122514004 0.015944536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.685652561664 -975.685664860302 -0.000012298638 -975.685664843371 0.000000016931 -975.685664894879 -0.000000051507 -975.685664903655 -0.000000008777 -975.685664904524 -0.000000000868 -975.685664904594 -0.000000000070 -975.685664904604 -0.000000000010 -975.685664905 8 9.714564362577e+02 -4.594577754581e+03 1.496316401333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74228 1.22726 0.95480 1.02570 1.04854 0.24676 1.82908 1.82812 1.83107 0.16560 0.16592 0.16440 0.55303 0.53779 0.58262 0.31208 0.30132 0.13164 1.13247 0.85932 0.93951 0.96785 1.12335 1.21273 1.05399 0.42943 0.45956 0.32587 1.13246 0.85934 0.93971 0.95771 1.24992 0.98291 1.15687 0.49496 0.27601 0.46446 1.13272 0.85905 0.96355 1.01494 1.19469 1.17452 0.94338 0.49830 0.49512 0.34862 1.15982 0.83031 0.84978 0.96726 0.86843 0.98182 1.05723 0.15342 0.29888 0.38099 1.17446 0.81401 0.75465 0.43369 0.73768 0.89057 0.90081 0.00935 -0.00322 -0.06350 1.17439 0.81411 0.74839 0.55755 0.79215 0.87530 0.91217 0.10069 0.00042 0.17105 1.17421 0.81428 0.72390 0.71370 0.92595 0.88147 0.91850 0.20190 0.15726 0.21048 1.17423 0.81428 0.72687 0.70717 0.90995 0.93577 0.87540 0.19427 0.23494 0.15216 1.17422 0.81432 0.72695 0.70146 0.92382 0.86887 0.92999 0.21497 0.13816 0.21389 1.17445 0.81422 0.74952 0.60719 0.93837 0.93157 0.69865 0.10375 0.13312 0.05556 1.17446 0.81424 0.74980 0.60310 0.87041 0.74556 0.95002 0.07799 0.09206 0.18043 1.17423 0.81436 0.72726 0.67696 0.88435 0.90762 0.92362 0.15493 0.19488 0.20578 1.17424 0.81441 0.72829 0.67471 0.85736 0.92870 0.93136 0.09963 0.22397 0.22295 0.51192 0.20976 0.50656 0.24343 0.50726 0.26164 0.50821 0.27347 0.50757 0.28328 0.50835 0.26405 0.51054 0.26175 0.50712 0.27652 0.50988 0.26797 0.50797 0.26154 0.51262 0.25193 0.51481 0.27160 0.51531 0.26360 0.51103 0.25243 0.50723 0.28834 0.50868 0.26060 0.50854 0.26050 0.50689 0.27923 0.50766 0.23736 0.50899 0.27246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.351979 -0.504084 -0.514358 -0.624866 -0.547924 0.351501 -0.146221 -0.721660 -0.725029 -0.706659 -0.206413 -0.258063 -0.663988 -0.655609 0.278316 0.250007 0.231095 0.218322 0.209155 0.227599 0.227707 0.216360 0.222152 0.230497 0.235454 0.213584 0.221088 0.236544 0.204428 0.230720 0.230957 0.213881 0.254979 0.218550 0.00000 6.18800903e-01 -7.32183783e-03 1.19838149e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5728 -0.0186 3.0460 3.4281 -84.0442 -83.7293 -101.6676 -3.8124 -5.6190 -0.5356 5.7695 6.0844 -11.8539 -3.8124 -5.6190 -0.5356 -3.9222 4.9526 11.6943 -14.1248 -3.2263 4.2086 -2.5781 -13.6693 -5.9355 6.3384 -2463.2958 -1547.5878 -656.2252 173.2905 44.8052 141.6316 99.3545 43.0739 106.3728 -664.7631 -514.5053 -373.3575 23.1822 19.1993 66.0141 0 -975.6856649 9.827E-9 8.122E-6 4.2894724,4.5236067,-8.8130791,-2.8343941,-4.177603,-0.3982336 C01 [X(C9H20N1O3P1)] 0.6188009 -0.0073218 1.1983815 @ 0.000016719 -0.000030022 0.000024582 -0.000013186 0.000007838 0.000022450 0.000004636 0.000011490 0.000000132 0.000009852 -0.000001802 -0.000004635 -0.000036115 0.000010522 -0.000012620 0.000018094 0.000005682 -0.000000449 0.000003230 -0.000003712 -0.000012605 -0.000004284 -0.000013455 -0.000000541 -0.000003382 -0.000002331 -0.000012639 -0.000006974 0.000008533 0.000002024 0.000012109 0.000007330 -0.000017848 -0.000006856 -0.000001218 -0.000001504 -0.000001217 -0.000002448 0.000008557 0.000009003 0.000004839 -0.000006121 -0.000000407 -0.000004546 0.000000696 0.000001162 -0.000002481 -0.000002365 0.000001473 0.000000240 -0.000004786 0.000001471 -0.000002128 -0.000003241 0.000001037 -0.000000239 -0.000001711 -0.000001796 -0.000001792 -0.000000987 0.000004049 -0.000001091 0.000000938 -0.000003403 -0.000004188 -0.000001439 0.000000661 -0.000005030 0.000000801 -0.000004865 -0.000003738 0.000005000 0.000000585 0.000001824 0.000004208 -0.000001865 0.000002456 0.000002929 0.000001209 0.000003783 -0.000004191 0.000002883 -0.000004057 -0.000001616 -0.000000074 0.000006342 0.000004747 -0.000002308 0.000004146 0.000003330 -0.000004103 0.000003726 0.000004793 0.000002133 0.000003113 0.000001995 -0.000002118 0.000002834 0.000001375 0.000002650 -0.000000423 0.000000739 201.07496099999992 AuxInfo=1/0/N:13,14,10,8,9,11,12,7,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:11.1,14.4/rA:34P4OOO1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s6;s7;s2;s3;s11;s12;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000279131 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H20NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.07496099999992 0 1 AuxInfo=1/0/N:13,14,10,8,9,11,12,7,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:11.1,14.4/rA:34P4OOO1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s6;s7;s2;s3;s11;s12;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13048.inp" -scrdir="/scratch/" chk=000279131-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 000279131 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 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000045 0.126557 0.029730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.1192653373 188 428 188 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.07496099999992 AuxInfo=1/0/N:13,14,10,8,9,11,12,7,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:11.1,14.4/rA:34P4OOO1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s6;s7;s2;s3;s11;s12;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.728329 0.000000 1.741648 2.785616 0.000000 1.593963 2.729675 2.814009 0.000000 1.766730 2.738318 2.664101 2.927328 0.000000 2.899102 4.216334 3.369678 3.637137 1.533904 0.000000 2.841630 3.801165 4.006992 3.353865 1.524598 1.529975 0.000000 3.236200 4.879746 3.397828 3.465256 2.639463 1.527481 2.616390 0.000000 4.099403 5.188586 4.178235 5.079921 2.548909 1.522198 2.662494 2.566570 0.000000 4.039496 4.518962 5.252144 4.643020 2.593982 2.707641 1.515036 3.985143 3.206973 0.000000 2.789928 1.494386 3.285887 4.116884 3.156087 4.639340 4.378196 5.569292 5.210297 4.794783 0.000000 2.760219 3.627294 1.493607 3.180917 4.057039 4.639613 5.266136 4.275535 5.512454 6.598461 4.290094 0.000000 4.058766 2.411231 4.689315 5.118454 4.511910 6.028373 5.529839 6.993486 6.603606 5.699905 1.526258 5.483672 0.000000 3.411494 3.555573 2.508589 3.818847 4.915325 5.814347 6.199898 5.660476 6.682403 7.394005 4.102914 1.532182 4.953638 0.000000 2.901395 3.964670 4.256956 2.846380 2.221106 2.214447 1.101877 2.703162 3.565565 2.213127 4.858841 5.298233 5.919670 6.221809 0.000000 2.915890 4.599511 3.374270 2.655903 2.832171 2.192287 2.722714 1.104800 3.524097 4.195144 5.554440 4.029364 6.886079 5.338296 2.382913 0.000000 3.399314 5.044522 2.977828 3.790360 3.062524 2.175960 3.485985 1.105069 2.837981 4.846507 5.624833 3.699910 7.112003 5.176873 3.675140 1.790771 0.000000 4.305485 5.924706 4.481282 4.393661 3.542508 2.167053 3.150220 1.105740 2.817372 4.311940 6.591576 5.293564 8.001967 6.717957 3.180495 1.792526 1.790144 0.000000 5.008770 6.181222 5.139748 5.790593 3.467580 2.170969 3.164850 2.860215 1.106284 3.535539 6.273565 6.392746 7.637595 7.646366 3.938272 3.858326 3.248063 2.664229 0.000000 4.276840 5.394829 3.890517 5.356216 3.009209 2.162867 3.529293 2.793680 1.104930 4.226002 5.313431 5.129381 6.774782 6.334744 4.367238 3.814626 2.614526 3.127876 1.791245 0.000000 4.348067 5.095044 4.564491 5.500414 2.657490 2.184580 2.820422 3.520580 1.101487 2.892735 4.866394 6.003512 6.143878 6.997563 3.880473 4.360923 3.823581 3.842621 1.794960 1.783140 0.000000 4.929300 5.546576 6.124502 5.318659 3.507322 3.219016 2.162712 4.290008 3.606282 1.106063 5.895876 7.424089 6.779910 8.315799 2.572396 4.510103 5.255884 4.343776 3.596072 4.699924 3.412855 0.000000 4.393876 4.739617 5.356465 5.295204 2.760262 2.886675 2.178553 4.347778 2.875112 1.102235 4.675263 6.798153 5.597354 7.570339 3.126326 4.774055 5.049705 4.686933 3.271834 3.838686 2.218005 1.792627 0.000000 4.145175 4.254926 5.568558 4.658774 3.027290 3.559034 2.163048 4.776950 4.199156 1.105120 4.562835 6.858702 5.208835 7.458259 2.557339 4.794255 5.625763 5.209490 4.621780 5.153417 3.800604 1.788251 1.785753 0.000000 2.974194 2.124976 3.555209 4.407847 2.674102 4.076708 3.793437 5.234652 4.449580 3.991144 1.105398 4.811610 2.200016 4.913259 4.470980 5.382951 5.384496 6.169557 5.484820 4.657434 3.950182 5.094857 3.707832 3.847277 0.000000 3.051771 2.127316 2.916385 4.455555 3.541881 4.884052 4.953210 5.671097 5.322665 5.530357 1.106892 3.788404 2.194324 3.519090 5.473090 5.737367 5.508626 6.721938 6.424163 5.193303 5.063986 6.620935 5.325410 5.458802 1.799852 0.000000 3.626848 4.558919 2.048624 4.138841 4.625375 4.969135 5.852603 4.490299 5.612769 7.190161 5.006877 1.102687 6.259168 2.194350 5.980724 4.438516 3.680939 5.414812 6.442652 5.031602 6.173715 7.979255 7.289287 7.574021 5.431424 4.345812 0.000000 2.865731 3.976278 2.127748 2.706427 4.255851 4.680049 5.214585 4.044071 5.752282 6.640281 4.930083 1.106675 6.084918 2.190078 5.027484 3.557937 3.583794 4.991983 6.520813 5.489048 6.359870 7.363662 7.003769 6.896141 5.422481 4.620120 1.804756 0.000000 4.926847 3.389402 5.351943 6.117986 5.154250 6.611803 6.203367 7.677612 6.965935 6.224181 2.169234 6.192084 1.106175 5.641952 6.726046 7.693243 7.741770 8.662587 8.003461 7.076691 6.381826 7.303897 5.939980 5.772412 2.553794 2.545849 6.846820 6.906805 0.000000 4.335987 2.655751 4.852175 5.196618 5.154147 6.674139 6.219585 7.464042 7.368634 6.552671 2.176638 5.355347 1.103307 4.547296 6.474833 7.242521 7.511733 8.516703 8.419264 7.469276 7.017810 7.622078 6.549225 6.048444 3.112183 2.537784 6.171457 5.933066 1.794215 0.000000 4.286784 2.656528 5.262704 5.161572 4.609050 6.116622 5.352692 7.145782 6.772798 5.329936 2.174827 6.121892 1.103172 5.691802 5.663889 6.972881 7.427218 8.096356 7.735091 7.113242 6.269648 6.354025 5.328816 4.658781 2.542200 3.107474 6.978100 6.578442 1.794369 1.788763 0.000000 4.392318 4.587897 3.458079 4.541369 5.935680 6.732549 7.163424 6.400686 7.616712 8.413037 5.173712 2.172011 5.916626 1.106341 7.101228 6.015195 5.846438 7.408608 8.537737 7.214540 8.003296 9.300045 8.628884 8.482938 6.012948 4.568613 2.539672 2.540469 6.589954 5.388251 6.653134 0.000000 3.113561 2.937468 2.817971 3.341466 4.771890 5.844203 5.951912 5.803622 6.858072 7.070486 3.712698 2.186499 4.366258 1.104050 5.875762 5.345112 5.521237 6.879573 7.828899 6.680996 7.098174 8.003152 7.339477 6.985084 4.623302 3.388555 3.111751 2.531058 5.189274 3.864338 4.979377 1.789956 0.000000 3.813323 3.669103 2.752515 4.568907 5.093632 6.071800 6.507874 6.120136 6.736718 7.577298 3.795011 2.184405 4.585267 1.104149 6.699306 5.963707 5.584939 7.190537 7.760152 6.308367 6.925004 8.561937 7.600815 7.640937 4.617267 2.985770 2.542545 3.108633 5.089848 4.199604 5.475897 1.791365 1.794168 0.000000 C9H20NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.07496099999992 AuxInfo=1/0/N:13,14,10,8,9,11,12,7,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:11.1,14.4/rA:34P4OOO1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s6;s7;s2;s3;s11;s12;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7172544 0.4587944 0.3467132 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= 8256 NPrTT= 40256 LenC2= 7707 LenP2D= 24375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.85D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -975.135888720534 -974.899534406240 0.236354314295 -975.271694731654 -0.372160325414 -974.523686784854 0.748007946800 -975.662445054380 -1.138758269527 -975.675597816051 -0.013152761671 -975.685462345765 -0.009864529713 -975.685783840003 -0.000321494238 -975.685832135015 -0.000048295012 -975.685842747418 -0.000010612403 -975.685761607715 0.000081139703 -975.685761957981 -0.000000350265 -975.685761794727 0.000000163254 -975.685762060230 -0.000000265503 -975.685762081621 -0.000000021391 -975.685762082068 -0.000000000447 -975.685762082188 -0.000000000120 -975.685762082195 -0.000000000006 -975.685762082 18 9.714559271979e+02 -4.594576889458e+03 1.496315934841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209730. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.68D-15 1.00D-09 XBig12= 1.48D+02 4.06D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.68D-15 1.00D-09 XBig12= 5.87D+01 1.45D+00. 102 vectors produced by pass 2 Test12= 7.68D-15 1.00D-09 XBig12= 9.89D-02 6.35D-02. 102 vectors produced by pass 3 Test12= 7.68D-15 1.00D-09 XBig12= 1.92D-05 3.49D-04. 50 vectors produced by pass 4 Test12= 7.68D-15 1.00D-09 XBig12= 1.35D-09 4.14D-06. 5 vectors produced by pass 5 Test12= 7.68D-15 1.00D-09 XBig12= 5.41D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 463 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.279 0.518 144.825 0.884 0.934 118.335 225.086 -1.424 225.714 -1.153 -4.082 232.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1899.900S 2018-03-23T03:40:18.000+01:00 -76.49124 -18.78182 -18.77797 -18.73235 -14.01553 -9.95874 -9.95161 -9.94688 -9.94667 -9.89519 -9.89273 -9.89140 -9.88804 -9.88757 -6.46104 -4.67784 -4.67707 -4.67645 -0.95536 -0.91648 -0.88706 -0.86148 -0.70004 -0.68639 -0.68043 -0.67104 -0.63059 -0.60458 -0.55773 -0.55688 -0.50907 -0.48486 -0.45825 -0.44685 -0.41741 -0.41387 -0.40760 -0.40105 -0.38130 -0.37821 -0.37692 -0.36003 -0.35472 -0.35083 -0.34627 -0.34162 -0.33665 -0.33393 -0.32390 -0.31921 -0.31074 -0.29667 -0.29542 -0.28318 -0.27050 -0.24543 -0.23972 -0.23659 -0.22715 -0.20892 -0.03419 0.01165 0.04126 0.04998 0.06797 0.08278 0.08743 0.09432 0.09651 0.10395 0.11036 0.11565 0.11839 0.12628 0.12979 0.13843 0.14476 0.14688 0.15059 0.16006 0.16278 0.17031 0.17236 0.17726 0.18438 0.19037 0.19344 0.19914 0.20180 0.20259 0.20936 0.21450 0.21718 0.23548 0.24111 0.24934 0.25463 0.27081 0.27261 0.28314 0.28626 0.29823 0.30492 0.30805 0.31405 0.32853 0.33450 0.35503 0.35671 0.36683 0.37359 0.38973 0.40151 0.40902 0.43083 0.44109 0.45217 0.46682 0.48367 0.49837 0.50807 0.55901 0.58588 0.59967 0.61250 0.62961 0.66796 0.68914 0.74199 0.75378 0.77256 0.78376 0.81209 0.83639 0.84442 0.85577 0.87743 0.88889 0.90777 0.91681 0.94367 0.96061 0.96431 1.00901 1.02513 1.03335 1.04347 1.05332 1.06836 1.07603 1.07937 1.08355 1.09273 1.09833 1.11147 1.13553 1.14500 1.14818 1.16758 1.17490 1.20791 1.23532 1.26513 1.28786 1.31217 1.34134 1.37813 1.55863 1.60030 1.77675 4.68289 4.76060 4.79470 6.28795 22.41718 22.47967 22.50445 22.58062 22.61949 22.62554 22.63217 22.64751 22.65554 31.50267 41.46290 41.51026 41.55967 166.65549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.351290 -0.504068 -0.514208 -0.624719 -0.547787 0.351302 -0.146000 -0.721792 -0.725084 -0.706695 -0.206276 -0.257909 -0.663969 -0.655528 0.278307 0.250106 0.231150 0.218355 0.209184 0.227625 0.227747 0.216351 0.222173 0.230491 0.235429 0.213550 0.221037 0.236544 0.204413 0.230712 0.230943 0.213849 0.254950 0.218525 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 P O O O N C C C C C C C C C 1.351290 -0.504068 -0.514208 -0.624719 -0.547787 0.351302 0.132307 -0.022180 -0.060527 -0.037681 0.242703 0.199671 0.002099 0.031796 0.00000 5.53166048e-01 8.26477137e-02 -1.22712462e+00 1.57279363e+02 5.17849090e-01 1.44825068e+02 8.84291520e-01 9.34000902e-01 1.18335282e+02 -0.0014 -0.0010 -0.0007 9.4490 10.4459 13.4012 28.1157 37.2074 45.6365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9431 37.0291 45.3426 56.5934 65.5277 87.5926 99.5832 149.5042 156.2160 160.2467 166.9538 184.5783 214.6085 222.4260 230.1531 242.1468 258.0584 269.5408 287.7886 307.3218 349.9553 371.8294 405.2898 421.3486 447.0245 478.7417 516.4768 561.5214 645.2848 666.6549 691.6102 743.4570 803.8950 806.6390 860.0448 877.0522 905.5221 949.3103 973.7159 988.0387 1009.9465 1015.7695 1021.8023 1035.2660 1073.6083 1092.2643 1104.1161 1120.5274 1133.1865 1134.5559 1144.7155 1146.0135 1244.9920 1259.6451 1273.3545 1326.4543 1349.9562 1354.0288 1384.0333 1391.9372 1392.5298 1393.4302 1401.9040 1413.7863 1453.9588 1456.5751 1461.1759 1464.3355 1465.0807 1466.1872 1478.2190 1479.3494 1482.3009 1485.3094 1491.3139 1493.3395 2978.8620 2985.9162 2986.3994 2988.6961 2990.0867 2994.2278 3005.8674 3056.7896 3062.2796 3072.4560 3074.7817 3076.1799 3077.5549 3082.2869 3083.8157 3088.9332 3103.4911 3104.8931 3107.6441 3110.5371 2.4383 2.7703 3.1817 2.9052 2.5546 3.1210 4.6794 2.3999 1.4520 1.2633 2.0185 2.6643 2.0695 1.7415 1.6072 1.3175 1.9644 1.9504 3.3685 2.8658 4.6061 2.4646 3.9729 3.6620 4.4455 3.9444 3.0869 6.1121 7.3124 4.5792 5.9867 3.0532 1.1229 1.0874 3.3156 3.9727 3.5858 1.4921 1.6860 1.4727 1.3504 2.8250 2.8686 8.9315 1.7330 2.1217 2.2101 1.8012 1.4379 1.7095 1.7058 1.9024 1.1618 2.5385 1.1148 1.8212 1.2575 1.2111 1.3167 1.2291 1.2451 1.2492 1.3355 1.6698 1.0498 1.0404 1.0523 1.0538 1.0559 1.0574 1.0525 1.0494 1.0517 1.1245 1.0802 1.0855 1.0358 1.0357 1.0368 1.0371 1.0450 1.0483 1.0615 1.1068 1.0883 1.0990 1.0988 1.1028 1.0986 1.0977 1.1002 1.0979 1.0989 1.1041 1.1021 1.0977 0.0010 0.0022 0.0039 0.0055 0.0065 0.0141 0.0273 0.0316 0.0209 0.0191 0.0331 0.0535 0.0562 0.0508 0.0502 0.0455 0.0771 0.0835 0.1644 0.1595 0.3324 0.2008 0.3845 0.3830 0.5234 0.5326 0.4852 1.1355 1.7940 1.1991 1.6872 0.9943 0.4275 0.4169 1.4449 1.8005 1.7324 0.7922 0.9418 0.8470 0.8115 1.7173 1.7646 5.6400 1.1769 1.4914 1.5874 1.3325 1.0878 1.2965 1.3169 1.4721 1.0610 2.3731 1.0650 1.8879 1.3502 1.3082 1.4860 1.4031 1.4225 1.4291 1.5464 1.9665 1.3075 1.3005 1.3237 1.3314 1.3353 1.3393 1.3550 1.3531 1.3615 1.4616 1.4154 1.4262 5.4155 5.4405 5.4481 5.4582 5.5045 5.5376 5.6508 6.0932 6.0129 6.1125 6.1205 6.1485 6.1306 6.1442 6.1645 6.1721 6.2360 6.2712 6.2708 6.2574 0.0513 0.8152 1.7853 1.2765 2.7167 1.6543 0.9940 1.5407 2.7489 2.8649 10.8934 0.5105 3.4257 4.1564 0.4959 1.3531 5.0420 5.1712 12.1219 6.7950 5.4904 2.8323 6.0337 11.4931 4.0240 30.6437 13.5993 12.5825 119.0432 4.4892 110.5344 41.7221 5.5720 1.4802 146.3453 116.0758 151.4242 10.0119 47.1964 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