Gaussian 09 GINC-KIMIK2032 CBGUSER 000276337 EM64L-G09RevD.01 25-Apr-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 293.42726099999993 0 1 AuxInfo=1/0/N:12,13,8,9,15,16,10,11,14,2,3,1,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:13.1,16.4/rA:34ClClClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;s5s8;s6s9;s8;s9;s1s4;s2s12;s3s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15136.inp" -scrdir="/scratch/" chk=000276337.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 000276337 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 35 35 31 16 16 16 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 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 4 5 6 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 14 15 16 5 6 7 14 10 11 10 12 17 18 11 13 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.768 1.8007 1.8014 1.6324 1.6644 1.4742 1.9035 1.4603 1.4518 1.5268 1.5304 1.1107 1.113 1.5285 1.5306 1.1211 1.1104 1.1103 1.1031 1.1072 1.1094 1.5192 1.1093 1.1218 1.5207 1.1109 1.1113 1.1091 1.1102 1.1068 1.1066 1.1061 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 10 10 10 12 12 17 11 11 11 13 13 19 5 5 5 8 8 21 6 6 6 9 9 23 8 8 8 15 15 25 9 9 9 16 16 27 1 1 1 4 4 29 2 2 2 12 12 31 3 3 3 13 13 33 4 4 4 4 4 4 5 6 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 15 15 15 15 15 15 16 16 16 16 16 16 6 7 14 7 14 14 10 11 12 17 18 17 18 18 13 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 4 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 105.0836 113.7637 107.3412 115.2059 97.3901 116.3152 119.0979 116.1383 112.9234 109.4761 108.6325 109.9483 110.329 105.2374 111.508 108.7624 110.7712 110.0046 110.0804 105.534 106.2404 102.8976 112.9553 111.5381 113.0163 109.7269 110.4193 110.5657 100.8425 112.4911 112.4043 109.5351 112.3816 110.2684 109.5235 110.1274 108.753 105.5456 111.8428 110.2132 109.9412 109.8572 109.0125 105.788 115.1758 108.4985 108.2027 109.2154 108.2428 107.2239 109.6017 106.8822 107.1148 111.847 112.6431 108.4831 109.5108 106.8382 106.9879 111.9888 112.5915 108.6435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 5 7 14 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 12 12 12 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 6 6 6 14 14 14 14 14 14 14 14 14 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 11 11 11 1 29 30 1 29 30 1 29 30 8 21 22 9 23 24 5 21 22 5 21 22 5 21 22 15 25 26 15 25 26 15 25 26 6 23 24 6 23 24 6 23 24 16 27 28 16 27 28 16 27 28 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 34 -48.617 -175.5295 54.3103 -112.2382 13.7857 137.5043 11.3049 -111.0455 132.5277 119.69 -2.6604 -119.0872 -117.4059 120.2437 3.8169 122.761 -119.9178 -1.686 77.5318 -47.6132 -163.4302 -100.0853 148.5129 24.3239 137.0631 25.6614 -98.5277 22.6426 -88.7591 147.0519 -178.2557 -54.9726 60.7532 -55.6675 67.6156 -176.6585 59.9674 -176.7495 -61.0236 155.0714 -80.8848 43.3196 33.5914 157.6352 -78.1603 -81.9615 42.0823 166.2867 -176.6709 -54.1538 62.0783 -55.9149 66.6021 -177.1657 59.9683 -177.5146 -61.2824 68.523 -173.1242 -50.6226 -54.8389 63.5138 -173.9846 -170.0446 -51.6918 70.8098 68.5253 -173.1477 -50.3669 -54.1947 64.1324 -173.0868 -169.6883 -51.3613 71.4195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 11026 NPrTT= 51746 LenC2= 9530 LenP2D= 28661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.46D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00316 0.00351 0.00396 0.00419 0.00490 0.00550 0.00618 0.01158 0.01236 0.02251 0.03443 0.03516 0.03653 0.03770 0.04813 0.04827 0.04901 0.04911 0.05073 0.05285 0.05442 0.05546 0.05614 0.05705 0.05830 0.05877 0.06019 0.06388 0.07112 0.08242 0.08338 0.08555 0.08690 0.11150 0.11416 0.11914 0.12169 0.12320 0.12422 0.12706 0.13339 0.13943 0.14005 0.15336 0.15891 0.16006 0.16043 0.16080 0.16329 0.18029 0.19527 0.20116 0.20933 0.21976 0.22073 0.22131 0.22373 0.22609 0.23311 0.24334 0.24597 0.25806 0.26826 0.27278 0.28137 0.29476 0.29556 0.29796 0.30801 0.31401 0.31558 0.31751 0.32248 0.32409 0.32501 0.32539 0.32569 0.32596 0.32663 0.32675 0.32779 0.32871 0.32936 0.32950 0.32979 0.33032 0.33099 0.33413 0.34047 0.34991 0.36076 0.38742 0.42861 0.46615 0.69267 RFO step: Lambda=-1.34413050D-07. 1 2 0.00130420 0.00000086 0.00000039 0.00000003 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 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 D72 D73 D74 D75 3.51887 3.59962 3.59743 3.27089 3.30624 3.00011 3.55989 2.82884 2.81782 2.88875 2.91413 2.09382 2.09149 2.90073 2.91846 2.08721 2.09376 2.09185 2.09423 2.09239 2.08513 2.88131 2.09218 2.09475 2.88805 2.09164 2.10100 2.07521 2.07619 2.07888 2.08096 2.07885 2.08049 1.84440 1.94897 1.88930 2.01244 1.66954 2.07017 2.10344 2.04893 1.96439 1.88861 1.89969 1.91354 1.92463 1.87027 1.95118 1.91029 1.90553 1.90850 1.90979 1.87706 1.86155 1.89108 1.90840 1.94102 1.94085 1.91924 1.95260 1.89861 1.80269 1.93855 1.95320 1.91305 1.99673 1.92428 1.89929 1.90610 1.86971 1.86227 1.98229 1.92739 1.91453 1.91333 1.85711 1.86433 1.95900 1.88860 1.88227 1.90872 1.88590 1.93984 1.93987 1.82534 1.82556 1.95708 1.97160 1.93450 1.94287 1.82145 1.82815 1.96537 1.96479 1.93119 -0.89808 -3.09893 0.87443 -1.69030 0.47111 2.65957 0.85662 -1.23958 2.92983 2.75164 0.65544 -1.45833 -1.38639 2.80060 0.68683 2.86866 -1.32340 0.76832 1.21146 -0.93663 -2.96809 -1.13371 3.09092 0.94564 3.03220 0.97364 -1.17163 1.00533 -1.05323 3.08468 3.12008 -1.00688 1.02997 -1.06011 1.09611 3.13296 0.99514 -3.13183 -1.09498 3.02859 -1.12931 1.01505 0.91136 3.03665 -1.10218 -1.13898 0.98631 3.13066 3.02281 -1.10286 0.94737 -1.14211 1.01541 3.06564 0.90966 3.06718 -1.16577 1.09834 3.13453 -0.94750 -1.06762 0.96857 -3.11346 -3.07827 -1.04208 1.15908 1.07724 3.11583 -0.96944 -1.08792 0.95067 -3.13460 -3.09789 -1.05930 1.13861 -0.00003 0.00000 -0.00004 0.00001 0.00007 0.00008 -0.00001 -0.00007 0.00009 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00003 0.00003 0.00004 0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00016 -0.00004 -0.00016 -0.00005 0.00008 0.00016 -0.00001 -0.00027 0.00013 -0.00005 0.00012 -0.00004 0.00000 0.00002 -0.00006 0.00004 -0.00001 0.00005 0.00004 -0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00014 0.00006 -0.00009 -0.00010 0.00018 0.00007 0.00005 -0.00033 -0.00016 0.00016 -0.00005 0.00000 -0.00008 0.00014 -0.00015 0.00000 0.00001 0.00011 0.00004 -0.00002 -0.00022 0.00029 -0.00002 0.00013 -0.00005 -0.00012 0.00003 -0.00008 -0.00001 0.00003 0.00001 0.00001 -0.00014 -0.00001 -0.00004 0.00005 0.00009 0.00007 0.00005 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00015 -0.00009 -0.00025 0.00013 0.00006 -0.00006 -0.00002 -0.00002 0.00011 -0.00002 0.00000 0.00000 0.00003 0.00005 -0.00005 -0.00005 0.00003 0.00001 0.00019 0.00012 -0.00027 -0.00037 -0.00021 -0.00056 -0.00057 -0.00058 -0.00066 -0.00067 -0.00068 -0.00062 -0.00063 -0.00064 0.00013 0.00031 0.00033 0.00030 0.00029 0.00032 -0.00049 -0.00078 -0.00069 -0.00051 -0.00080 -0.00071 -0.00074 -0.00103 -0.00094 0.00027 0.00022 0.00028 0.00038 0.00033 0.00038 0.00051 0.00046 0.00051 0.00006 0.00001 0.00005 0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00002 -0.00083 -0.00079 -0.00079 -0.00084 -0.00081 -0.00080 -0.00077 -0.00074 -0.00073 0.00049 0.00050 0.00057 0.00057 0.00058 0.00065 0.00042 0.00043 0.00050 0.00028 0.00029 0.00025 0.00024 0.00025 0.00021 0.00027 0.00028 0.00024 -0.00004 0.00004 -0.00010 -0.00001 0.00013 0.00001 0.00000 -0.00005 0.00014 0.00010 -0.00007 -0.00001 0.00002 -0.00006 0.00009 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00009 0.00007 0.00003 -0.00004 -0.00003 -0.00010 -0.00003 -0.00011 0.00004 -0.00002 -0.00005 0.00002 0.00003 -0.00002 -0.00021 0.00018 0.00004 0.00007 -0.00007 0.00001 -0.00005 0.00000 0.00007 -0.00005 -0.00001 0.00005 0.00005 -0.00006 -0.00004 -0.00008 0.00005 0.00009 0.00004 0.00001 0.00009 -0.00003 -0.00011 0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00005 -0.00008 0.00009 0.00006 -0.00011 -0.00001 0.00004 0.00002 -0.00008 -0.00004 0.00002 0.00004 -0.00006 0.00010 0.00003 0.00000 0.00000 -0.00007 0.00095 0.00090 0.00096 -0.00065 -0.00052 -0.00068 0.00056 0.00058 0.00063 0.00064 0.00067 0.00072 0.00052 0.00055 0.00059 -0.00023 -0.00033 -0.00023 0.00028 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-0.00005 0.00005 0.00011 -0.00010 0.00000 0.00005 0.00002 -0.00002 0.00007 0.00010 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00007 0.00000 -0.00019 0.00002 0.00005 -0.00002 0.00001 -0.00010 0.00006 0.00000 0.00004 -0.00006 0.00013 0.00008 -0.00005 -0.00005 -0.00004 0.00096 0.00108 0.00108 -0.00092 -0.00089 -0.00090 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00004 -0.00009 -0.00008 -0.00004 -0.00011 -0.00002 0.00010 0.00058 0.00069 0.00065 -0.00050 -0.00072 -0.00065 -0.00055 -0.00077 -0.00069 -0.00071 -0.00093 -0.00086 0.00043 0.00038 0.00049 0.00054 0.00049 0.00060 0.00067 0.00062 0.00073 0.00053 0.00038 0.00052 0.00042 0.00026 0.00040 0.00030 0.00014 0.00028 -0.00121 -0.00119 -0.00124 -0.00109 -0.00107 -0.00112 -0.00101 -0.00099 -0.00104 0.00039 0.00043 0.00053 0.00044 0.00048 0.00059 0.00037 0.00041 0.00051 0.00018 0.00028 0.00015 0.00016 0.00025 0.00012 0.00020 0.00029 0.00017 3.51867 3.59962 3.59717 3.27084 3.30646 3.00028 3.55988 2.82852 2.81809 2.88880 2.91418 2.09378 2.09152 2.90070 2.91849 2.08724 2.09374 2.09188 2.09426 2.09237 2.08514 2.88130 2.09216 2.09479 2.88802 2.09163 2.10102 2.07523 2.07619 2.07888 2.08097 2.07886 2.08050 1.84435 1.94909 1.88923 2.01230 1.66969 2.07014 2.10346 2.04849 1.96427 1.88875 1.89959 1.91356 1.92458 1.87039 1.95082 1.91047 1.90558 1.90869 1.90976 1.87705 1.86127 1.89136 1.90845 1.94109 1.94079 1.91917 1.95268 1.89847 1.80264 1.93850 1.95325 1.91316 1.99663 1.92428 1.89934 1.90611 1.86969 1.86233 1.98239 1.92737 1.91451 1.91330 1.85709 1.86431 1.95905 1.88867 1.88227 1.90853 1.88592 1.93989 1.93985 1.82535 1.82546 1.95714 1.97160 1.93454 1.94280 1.82159 1.82823 1.96532 1.96475 1.93116 -0.89712 -3.09784 0.87551 -1.69122 0.47022 2.65867 0.85662 -1.23957 2.92988 2.75162 0.65544 -1.45830 -1.38648 2.80052 0.68678 2.86855 -1.32342 0.76843 1.21204 -0.93594 -2.96744 -1.13421 3.09020 0.94500 3.03165 0.97288 -1.17232 1.00461 -1.05416 3.08382 3.12051 -1.00650 1.03046 -1.05957 1.09661 3.13357 0.99581 -3.13120 -1.09424 3.02913 -1.12893 1.01556 0.91178 3.03691 -1.10179 -1.13869 0.98644 3.13094 3.02160 -1.10405 0.94614 -1.14320 1.01434 3.06452 0.90865 3.06619 -1.16681 1.09873 3.13495 -0.94696 -1.06718 0.96905 -3.11287 -3.07790 -1.04167 1.15960 1.07742 3.11611 -0.96929 -1.08777 0.95092 -3.13448 -3.09770 -1.05901 1.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.005382 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.898343e-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 R32 R33 1 2 3 4 4 4 4 5 6 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 14 15 16 5 6 7 14 10 11 10 12 17 18 11 13 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.8621 1.9048 1.9037 1.7309 1.7496 1.5876 1.8838 1.497 1.4911 1.5287 1.5421 1.108 1.1068 1.535 1.5444 1.1045 1.108 1.107 1.1082 1.1072 1.1034 1.5247 1.1071 1.1085 1.5283 1.1068 1.1118 1.0982 1.0987 1.1001 1.1012 1.1001 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 10 10 10 12 12 17 11 11 11 13 13 19 5 5 5 8 8 21 6 6 6 9 9 23 8 8 8 15 15 25 9 9 9 16 16 27 1 1 1 4 4 29 2 2 2 12 12 31 3 3 3 13 13 33 4 4 4 4 4 4 5 6 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 15 15 15 15 15 15 16 16 16 16 16 16 6 7 14 7 14 14 10 11 12 17 18 17 18 18 13 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 4 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 105.6765 111.6676 108.2487 115.3042 95.6575 118.612 120.5184 117.3951 112.551 108.2091 108.8443 109.6377 110.273 107.1585 111.7943 109.4516 109.1791 109.3492 109.4227 107.5474 106.659 108.3507 109.3432 111.2121 111.2023 109.9642 111.8756 108.7824 103.2867 111.0708 111.9102 109.6098 114.4042 110.253 108.8212 109.2112 107.1265 106.7 113.5768 110.4311 109.6946 109.6256 106.4043 106.818 112.2427 108.2091 107.846 109.3618 108.0539 111.1445 111.1465 104.5843 104.5968 112.1323 112.9644 110.8389 111.318 104.3615 104.7453 112.6073 112.5744 110.6492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 14 5 7 14 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 12 12 12 17 17 17 18 18 18 10 10 10 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 11 11 11 19 19 19 20 20 20 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 6 6 6 14 14 14 14 14 14 14 14 14 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 11 11 11 1 29 30 1 29 30 1 29 30 8 21 22 9 23 24 5 21 22 5 21 22 5 21 22 15 25 26 15 25 26 15 25 26 6 23 24 6 23 24 6 23 24 16 27 28 16 27 28 16 27 28 2 31 32 2 31 32 2 31 32 3 33 34 3 33 34 3 33 -51.456 -177.5555 50.1013 -96.8469 26.9928 152.3821 49.0806 -71.0225 167.867 157.6571 37.5541 -83.5564 -79.4341 160.4628 39.3523 164.3621 -75.8253 44.0218 69.4115 -53.6647 -170.0592 -64.9569 177.0966 54.1814 173.7322 55.7857 -67.1295 57.601 -60.3455 176.7393 178.7675 -57.6899 59.013 -60.7399 62.8027 179.5056 57.017 -179.4404 -62.7375 173.5255 -64.7044 58.158 52.2171 173.9871 -63.1505 -65.2589 56.5112 179.3736 173.1942 -63.1892 54.2805 -65.4381 58.1786 175.6482 52.1199 175.7365 -66.7938 62.93 179.5953 -54.2877 -61.1703 55.495 -178.388 -176.3718 -59.7066 66.4105 61.7213 178.524 -55.545 -62.3333 54.4694 -179.5996 -177.4961 -60.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.42726099999993 AuxInfo=1/0/N:12,13,8,9,15,16,10,11,14,2,3,1,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:13.1,16.4/rA:34ClClClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;s5s8;s6s9;s8;s9;s1s4;s2s12;s3s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.454501 0.000000 8.578991 4.882428 0.000000 3.100390 6.724921 6.102977 0.000000 3.157807 5.604504 5.801008 1.632360 0.000000 4.016955 6.171855 5.204841 1.664412 2.617041 0.000000 4.147641 7.804023 6.425058 1.474171 2.603297 2.652040 0.000000 4.620342 3.231894 4.840102 3.692481 2.389692 3.681986 4.774958 0.000000 6.175956 6.027073 3.222023 3.278659 3.680059 2.447951 3.417791 4.128666 0.000000 3.098319 4.574261 5.883849 2.667498 1.460308 3.033766 3.937571 1.526779 4.304652 0.000000 5.397054 6.694637 4.545418 2.647078 3.630962 1.451799 2.948986 4.534481 1.528504 4.235116 0.000000 5.422377 2.717757 3.878640 4.130904 3.324435 3.460384 5.235171 1.530380 3.611105 2.548193 4.050689 0.000000 7.651839 6.643835 2.718020 4.759728 5.198323 3.759420 4.745110 5.355659 1.530618 5.733875 2.528760 4.562697 0.000000 1.767962 7.594550 7.713147 1.903543 2.853137 2.684917 2.878304 4.679539 4.938397 3.269855 3.922610 5.143840 6.338777 0.000000 6.888924 1.800720 3.260093 5.490996 4.595545 4.787924 6.432648 2.533914 4.279738 3.899868 5.075152 1.519231 4.846777 6.642356 0.000000 8.593358 6.426842 1.801433 5.732063 5.811247 4.928307 5.673901 5.589976 2.527336 6.295176 3.883460 4.836590 1.520719 7.452975 4.680864 0.000000 5.040028 2.775491 5.525083 4.659760 3.244601 4.720813 5.762942 1.110739 5.206320 2.166941 5.627481 2.176163 6.367126 5.428049 2.756506 6.477687 0.000000 5.127351 3.688203 4.517620 3.757058 2.365640 3.965838 4.537805 1.112968 3.899206 2.157676 4.587660 2.182710 5.099585 5.069712 2.796907 5.137298 1.766986 0.000000 5.944112 4.907723 2.760265 3.366564 3.316990 2.512121 3.870077 3.177529 1.121077 3.625980 2.166902 2.536130 2.184865 4.965440 3.171724 2.754195 4.212209 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1.542093 3.938756 2.554011 4.908098 0.000000 7.860117 7.300509 2.841658 4.772782 5.039757 3.874427 4.767382 6.004361 1.544382 5.652293 2.549835 4.999180 0.000000 1.862107 8.064792 7.879550 1.883815 2.930325 2.694374 2.988907 4.855733 4.966508 3.375847 4.066554 5.676849 6.406743 0.000000 7.425404 1.904839 4.275586 5.900470 4.353201 6.081689 6.598608 2.577940 5.130160 3.930512 6.279590 1.524722 5.923816 7.136445 0.000000 8.722810 6.868661 1.903675 5.708360 5.584596 5.077028 5.621091 6.136405 2.570778 6.157194 3.922613 4.864498 1.528291 7.465520 5.418010 0.000000 5.499042 2.864794 6.000701 4.919118 3.387325 5.182495 6.124857 1.108004 5.495372 2.150125 6.015575 2.180408 6.774786 5.442295 2.841587 6.898678 0.000000 4.903889 3.690459 6.133890 4.347389 2.627674 5.144253 5.210860 1.106769 5.338218 2.157474 5.925755 2.187633 6.638296 5.118268 2.822607 6.674885 1.782181 0.000000 6.431877 5.576047 2.871701 3.623843 3.449963 2.697641 4.284562 4.035359 1.104504 3.665263 2.169181 3.205739 2.176092 5.102180 4.401353 2.862345 4.703557 4.835219 0.000000 5.986263 6.342459 3.579247 2.983580 3.010712 2.796920 3.004447 4.335316 1.107971 3.915669 2.168246 3.623067 2.179619 4.808648 4.767590 2.761809 5.284199 4.781450 1.784781 0.000000 3.083710 5.293784 6.930270 3.159512 2.123591 3.798567 4.535563 2.187851 5.136080 1.106957 5.056676 3.518836 6.655790 3.110064 4.757485 7.234654 2.475642 2.514224 4.691823 4.884932 0.000000 4.284828 4.839108 5.443772 2.932314 2.137292 2.737015 4.389394 2.188684 3.733032 1.108218 3.761441 2.779981 5.188391 3.460457 4.226802 5.835723 2.551239 3.091233 3.098268 3.788318 1.814169 0.000000 5.860759 8.405060 5.382689 2.935784 4.134075 2.124299 2.809255 6.025739 2.191877 5.031623 1.107246 5.703751 2.853087 4.226073 7.044089 4.228343 6.864860 6.553116 3.096214 2.499198 5.708758 4.641911 0.000000 6.394055 7.904477 4.938497 3.654249 4.544336 2.048714 4.201618 5.893186 2.199493 4.922213 1.103405 5.514035 2.811834 4.626679 6.862692 4.274974 6.507280 6.675318 2.554744 3.102419 5.630381 4.174584 1.806532 0.000000 6.493491 3.015755 3.486424 4.579462 3.379784 4.279590 5.551389 2.187652 3.546157 2.795089 4.496712 1.107134 4.531422 5.757946 2.159039 4.509853 2.540971 3.105493 2.601173 3.552907 3.802034 2.562853 5.424211 4.910922 0.000000 5.983956 3.804991 3.720249 3.948676 2.603789 4.224599 4.516957 2.170200 3.297653 2.783658 4.372265 1.108492 4.329769 5.439992 2.132831 4.168918 3.089011 2.528593 2.830898 2.750924 3.810520 3.085668 5.021492 5.128077 1.777591 0.000000 8.407638 7.622268 3.038758 5.379067 5.714521 4.169958 5.557209 6.527320 2.191724 6.127055 2.833197 5.533117 1.106846 6.834820 6.456407 2.167279 7.172613 7.283660 2.509351 3.100904 7.105071 5.486546 3.270044 2.647063 4.871098 5.037343 0.000000 8.044854 8.281143 3.805880 4.940214 5.474308 4.178460 4.610372 6.764222 2.185987 6.297136 2.753200 5.851889 1.111804 6.571225 6.800369 2.128736 7.612097 7.302301 3.094907 2.560911 7.242161 5.908269 2.604276 3.080489 5.496445 5.063922 1.781381 0.000000 2.439545 7.771077 7.814443 2.475156 3.232867 2.665110 3.845312 4.725954 5.060027 3.203544 4.137967 5.589484 6.511784 1.098155 7.064758 7.603306 5.125388 5.170780 5.001016 5.097247 2.869682 3.027790 4.524914 4.484931 5.513438 5.542053 6.789585 6.812027 0.000000 2.434841 9.105106 8.489414 2.457372 3.847508 3.075520 3.112829 5.912320 5.381774 4.435994 4.262627 6.638463 6.699820 1.098670 8.112409 7.874708 6.526114 6.163383 5.683958 5.273012 4.208171 4.438895 4.186158 4.748886 6.675442 6.309932 7.094779 6.703797 1.812028 0.000000 8.255625 2.427742 3.537026 6.407768 5.007648 6.427546 6.971546 3.536949 5.055526 4.741238 6.372557 2.190628 5.570534 7.804190 1.100095 4.828014 3.845626 3.838780 4.358480 4.754993 5.665301 4.892916 7.115781 6.906543 2.496090 2.490895 6.074992 6.466066 7.749887 8.719807 0.000000 7.429609 2.428642 5.107805 6.172220 4.535287 6.635633 6.735575 2.837922 5.783747 4.263557 6.904717 2.201722 6.613348 7.384209 1.101196 6.058705 3.172364 2.635394 5.189096 5.239239 4.961823 4.799324 7.566830 7.598887 3.101053 2.548059 7.261285 7.390568 7.428643 8.367088 1.812387 0.000000 9.767664 7.700944 2.423436 6.718273 6.674981 6.011462 6.536987 7.204750 3.536681 7.247118 4.742995 5.887493 2.199645 8.460873 6.315858 1.100081 7.935383 7.742562 3.855316 3.795253 8.324583 6.888043 4.944478 4.954903 5.494791 5.222836 2.506734 2.497898 8.596384 8.805308 5.612370 6.955716 0.000000 8.456203 6.765129 2.429599 5.526345 5.281527 5.239882 5.252004 5.903997 2.829620 6.019079 4.223858 4.655051 2.199906 7.371718 5.121979 1.100950 6.764811 6.272107 3.222253 2.566442 7.082015 5.896831 4.401944 4.811748 4.556405 3.797290 3.104013 2.528349 7.639493 7.806419 4.563122 5.585480 1.810102 0.000000 0.3190800 0.1913034 0.1272935 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= 220 220 220 220 220 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 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= 11026 NPrTT= 51746 LenC2= 9342 LenP2D= 27797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.02D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2299.24403663414 -2299.07810932397 0.165927310174 -2299.48413252883 -0.406023204860 -2299.64094797197 -0.156815443147 -2299.71177033034 -0.070822358362 -2299.71735880819 -0.005588477851 -2299.71820180792 -0.000842999733 -2299.71831049433 -0.000108686415 -2299.71831637799 -0.000005883653 -2299.71844255414 -0.000126176148 -2299.71844081075 0.000001743390 -2299.71844308257 -0.000002271824 -2299.71844316489 -0.000000082316 -2299.71844323799 -0.000000073101 -2299.71844324003 -0.000000002040 -2299.71844324017 -0.000000000140 -2299.71844324022 -0.000000000052 -2299.71844324 17 2.293294997746e+03 -8.952531948676e+03 2.604424987208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48950749e+00 -4.33147547e-02 8.07467840e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 17 15 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038674725 -0.012647372 0.001128314 -0.033159685 0.015470068 0.005458070 -0.022758663 0.023146064 0.004487196 -0.057693996 -0.009982657 0.081595981 -0.017275255 0.006034771 -0.018483316 0.002785998 0.011096499 0.022954514 0.080878957 -0.049280828 -0.086134972 -0.009680941 0.003766068 -0.000790802 -0.004285123 0.000988377 -0.003817399 -0.026554717 0.006876660 -0.013299019 0.011324478 0.013701848 0.009881413 0.010741929 -0.003333073 0.002520929 0.006754454 -0.003195710 0.001754136 0.037746917 -0.003082382 0.010133247 0.028860131 -0.000940397 -0.004058368 0.027385745 -0.010262039 -0.012636729 0.002272109 0.000902226 0.002648595 -0.000574904 -0.002103608 0.004061746 0.015960385 -0.004788884 -0.001824882 0.001468499 -0.001199584 0.002123592 0.001835026 0.005614070 0.005840041 0.000572519 0.001178156 0.000754958 -0.000237708 0.000642924 -0.000954077 0.004980442 0.002152702 -0.006079897 -0.000484488 0.001675638 -0.001220508 -0.014714710 0.004560203 0.003041073 -0.000722045 0.000539797 -0.002382250 -0.000734149 0.000622231 -0.001809308 -0.000708125 0.002078253 -0.007497680 -0.001045948 0.006142355 -0.003579877 -0.002810715 -0.002590729 -0.001636964 -0.000064463 -0.001736141 0.003777065 -0.002396599 -0.001634879 0.000774910 0.001009369 -0.000410629 0.003270267 0.086134972 0.019271255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2299.77300141328 -2299.77302480614 -0.000023392851 -2299.77302459195 0.000000214186 -2299.77302493555 -0.000000343597 -2299.77302497916 -0.000000043614 -2299.77302499301 -0.000000013844 -2299.77302499405 -0.000000001041 -2299.77302499407 -0.000000000025 -2299.77302499410 -0.000000000030 -2299.77302499 9 2.291966003712e+03 -8.791678626935e+03 2.525011203821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22401 0.97429 1.01205 1.08894 0.92359 1.78571 1.80009 1.80103 0.22893 0.22792 0.22767 0.70367 0.88490 0.89918 0.62653 0.91965 0.92474 0.74382 1.22405 0.97380 1.01269 1.07782 0.93193 1.79564 1.79857 1.79334 0.22852 0.22825 0.22861 0.82575 0.86300 0.79755 0.85170 0.92277 0.79854 0.74383 1.22405 0.97389 1.01252 1.08010 0.92986 1.79477 1.79402 1.79860 0.22842 0.22849 0.22818 0.81624 0.80645 0.86455 0.82799 0.82645 0.90329 0.74229 1.22724 0.95494 1.02581 1.03774 0.29155 1.82898 1.82933 1.83074 0.16551 0.16554 0.16467 0.54917 0.55560 0.57631 0.26209 0.30903 0.16034 1.13247 0.85934 0.93778 0.97480 1.11203 1.16053 1.11634 0.36970 0.43417 0.40760 1.13245 0.85936 0.93866 0.94977 1.05646 1.20838 1.12528 0.34245 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0.28046 0.50140 0.18836 0.50121 0.17324 0.51032 0.21254 0.51082 0.23273 0.51140 0.21688 0.51026 0.22383 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 Cl Cl Cl P O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.003257 -0.096343 -0.081698 1.323114 -0.504759 -0.524709 -0.606005 -0.362744 -0.314686 -0.270913 -0.308547 -0.305007 -0.349437 -0.820796 -0.598604 -0.583567 0.222660 0.218014 0.223378 0.227291 0.229901 0.221203 0.232407 0.228266 0.214211 0.235923 0.229367 0.211813 0.310239 0.325549 0.277135 0.256454 0.271718 0.265913 0.00000 1.32884479e+00 -2.90961007e-01 7.15519427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3776 -0.7395 1.8187 3.9067 -118.8480 -146.8340 -125.2378 8.6325 0.1952 -16.6835 11.4586 -16.5274 5.0688 8.6325 0.1952 -16.6835 137.2396 -134.2330 -13.7758 59.5081 -30.8493 -21.9163 15.0581 -1.9840 8.5591 -4.0150 -3613.5399 -6315.7218 -542.4451 131.6081 170.5466 -38.7568 130.4708 182.2113 228.4614 -1788.8423 -672.4998 -1075.2439 29.1001 110.4154 -4.2666 0 -2299.773025 4.035E-9 2.835E-5 8.5191922,-12.2877074,3.7685152,6.4180429,0.145118,-12.4038032 C01 [X(C9H18Cl3O3P1)] 1.3288448 -0.290961 0.7155194 @ 0.000042262 0.000002667 0.000007240 -0.000015065 -0.000006709 0.000006469 0.000023410 -0.000025895 -0.000011185 -0.000074760 0.000023970 0.000020583 -0.000053062 0.000052491 0.000030947 -0.000019543 -0.000036139 0.000097795 0.000051300 -0.000026967 -0.000065778 -0.000009498 0.000026941 0.000001932 -0.000041487 -0.000015707 0.000013680 0.000053443 -0.000083093 -0.000038647 0.000102615 0.000070614 -0.000070260 -0.000005068 -0.000018600 0.000040274 0.000013819 0.000004970 -0.000017085 -0.000017402 -0.000025628 -0.000020482 0.000014200 -0.000010357 0.000000554 -0.000030299 0.000037202 0.000031455 0.000006105 -0.000013168 -0.000005492 0.000000102 -0.000019494 -0.000013060 -0.000014972 0.000009500 -0.000000408 0.000003861 0.000014833 0.000000511 -0.000009607 0.000000292 0.000021045 0.000007706 0.000009021 0.000002039 -0.000012845 0.000005153 -0.000004436 -0.000001397 0.000005112 0.000005757 -0.000008796 -0.000003531 -0.000003588 0.000005435 0.000005955 -0.000018266 -0.000005579 0.000008723 -0.000001358 0.000001304 0.000007250 0.000002862 0.000006455 0.000004360 -0.000007386 0.000014847 -0.000002271 -0.000010691 -0.000002749 -0.000003174 0.000006957 -0.000022677 -0.000003664 0.000011705 0.000000024 0.000000522 -0.000008897 -0.000002084 0.000004822 -0.000004788 293.42726099999993 AuxInfo=1/0/N:12,13,8,9,15,16,10,11,14,2,3,1,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:13.1,16.4/rA:34ClClClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;s5s8;s6s9;s8;s9;s1s4;s2s12;s3s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000276337 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H18Cl3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.42726099999993 0 1 AuxInfo=1/0/N:12,13,8,9,15,16,10,11,14,2,3,1,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:13.1,16.4/rA:34ClClClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;s5s8;s6s9;s8;s9;s1s4;s2s12;s3s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16150.inp" -scrdir="/scratch/" chk=000276337-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 000276337 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 35 35 31 16 16 16 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 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000167 0.000069 0.100191 0.026406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.9283703305 228 504 228 81 81 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 0 293.42726099999993 AuxInfo=1/0/N:12,13,8,9,15,16,10,11,14,2,3,1,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:13.1,16.4/rA:34ClClClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;s5s8;s6s9;s8;s9;s1s4;s2s12;s3s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.265545 0.000000 9.019215 5.402798 0.000000 3.109963 7.146053 6.255360 0.000000 3.429650 5.587422 5.698945 1.730881 0.000000 4.379149 7.151755 5.550272 1.749587 2.773725 0.000000 3.904802 8.100461 6.573956 1.587589 2.746920 2.820628 0.000000 4.994312 3.312801 5.473185 4.061203 2.426876 4.498037 5.135482 0.000000 6.373433 6.495423 3.290103 3.333434 3.552855 2.507058 3.626852 4.689795 0.000000 3.763279 4.696063 5.829694 2.805065 1.496960 3.252313 4.136552 1.528663 4.163887 0.000000 5.727785 7.505514 4.723846 2.772239 3.672278 1.491128 3.181986 5.263257 1.535002 4.305927 0.000000 6.141183 2.837023 4.026488 4.452741 2.975623 4.581869 5.297987 1.542094 3.938757 2.554011 4.908098 0.000000 7.860116 7.300509 2.841658 4.772781 5.039757 3.874428 4.767382 6.004361 1.544381 5.652293 2.549835 4.999180 0.000000 1.862107 8.064792 7.879550 1.883816 2.930325 2.694374 2.988906 4.855733 4.966508 3.375848 4.066554 5.676850 6.406743 0.000000 7.425404 1.904839 4.275587 5.900470 4.353202 6.081689 6.598609 2.577941 5.130161 3.930512 6.279591 1.524723 5.923816 7.136446 0.000000 8.722810 6.868661 1.903675 5.708360 5.584596 5.077029 5.621092 6.136405 2.570778 6.157194 3.922614 4.864498 1.528291 7.465521 5.418010 0.000000 5.499042 2.864793 6.000701 4.919119 3.387325 5.182495 6.124858 1.108004 5.495373 2.150126 6.015575 2.180408 6.774786 5.442295 2.841588 6.898678 0.000000 4.903889 3.690458 6.133891 4.347390 2.627674 5.144254 5.210860 1.106770 5.338219 2.157475 5.925755 2.187634 6.638296 5.118269 2.822607 6.674886 1.782182 0.000000 6.431877 5.576048 2.871701 3.623842 3.449963 2.697641 4.284562 4.035359 1.104504 3.665264 2.169180 3.205740 2.176091 5.102181 4.401354 2.862345 4.703557 4.835219 0.000000 5.986263 6.342460 3.579248 2.983580 3.010713 2.796921 3.004447 4.335317 1.107971 3.915669 2.168246 3.623068 2.179618 4.808649 4.767591 2.761809 5.284200 4.781450 1.784781 0.000000 3.083710 5.293784 6.930271 3.159512 2.123592 3.798567 4.535562 2.187851 5.136080 1.106957 5.056676 3.518837 6.655790 3.110064 4.757486 7.234654 2.475643 2.514225 4.691824 4.884932 0.000000 4.284829 4.839108 5.443772 2.932314 2.137292 2.737015 4.389394 2.188684 3.733032 1.108219 3.761440 2.779981 5.188391 3.460457 4.226803 5.835723 2.551240 3.091234 3.098268 3.788318 1.814169 0.000000 5.860759 8.405060 5.382690 2.935784 4.134076 2.124300 2.809256 6.025739 2.191878 5.031624 1.107247 5.703752 2.853087 4.226074 7.044090 4.228344 6.864861 6.553117 3.096214 2.499198 5.708758 4.641912 0.000000 6.394056 7.904477 4.938497 3.654249 4.544337 2.048715 4.201619 5.893186 2.199493 4.922214 1.103405 5.514035 2.811834 4.626680 6.862693 4.274974 6.507281 6.675319 2.554744 3.102419 5.630381 4.174584 1.806533 0.000000 6.493491 3.015755 3.486424 4.579462 3.379785 4.279590 5.551389 2.187652 3.546157 2.795090 4.496712 1.107135 4.531422 5.757946 2.159040 4.509852 2.540971 3.105494 2.601173 3.552907 3.802034 2.562853 5.424212 4.910923 0.000000 5.983957 3.804990 3.720249 3.948676 2.603789 4.224600 4.516958 2.170200 3.297654 2.783658 4.372265 1.108492 4.329769 5.439993 2.132831 4.168918 3.089011 2.528593 2.830899 2.750925 3.810520 3.085668 5.021493 5.128077 1.777591 0.000000 8.407637 7.622268 3.038758 5.379066 5.714521 4.169958 5.557209 6.527320 2.191724 6.127055 2.833197 5.533116 1.106846 6.834820 6.456408 2.167279 7.172613 7.283661 2.509350 3.100904 7.105071 5.486546 3.270044 2.647063 4.871098 5.037343 0.000000 8.044854 8.281143 3.805880 4.940213 5.474308 4.178460 4.610373 6.764222 2.185986 6.297136 2.753201 5.851889 1.111804 6.571225 6.800369 2.128736 7.612097 7.302301 3.094906 2.560911 7.242161 5.908269 2.604276 3.080489 5.496445 5.063922 1.781381 0.000000 2.439545 7.771077 7.814444 2.475156 3.232867 2.665109 3.845311 4.725954 5.060027 3.203544 4.137966 5.589485 6.511784 1.098155 7.064759 7.603306 5.125388 5.170780 5.001016 5.097247 2.869682 3.027790 4.524914 4.484931 5.513438 5.542053 6.789585 6.812028 0.000000 2.434840 9.105105 8.489414 2.457372 3.847508 3.075519 3.112829 5.912319 5.381774 4.435993 4.262627 6.638463 6.699820 1.098669 8.112409 7.874708 6.526114 6.163383 5.683958 5.273012 4.208170 4.438895 4.186158 4.748886 6.675442 6.309932 7.094779 6.703798 1.812028 0.000000 8.255625 2.427743 3.537026 6.407768 5.007648 6.427546 6.971546 3.536950 5.055526 4.741238 6.372557 2.190627 5.570533 7.804190 1.100095 4.828014 3.845626 3.838780 4.358480 4.754993 5.665301 4.892915 7.115781 6.906543 2.496090 2.490894 6.074992 6.466065 7.749886 8.719807 0.000000 7.429609 2.428642 5.107806 6.172220 4.535287 6.635633 6.735575 2.837922 5.783748 4.263557 6.904717 2.201722 6.613347 7.384210 1.101196 6.058705 3.172364 2.635394 5.189097 5.239239 4.961823 4.799323 7.566831 7.598887 3.101053 2.548059 7.261285 7.390568 7.428643 8.367087 1.812388 0.000000 9.767664 7.700945 2.423436 6.718273 6.674981 6.011462 6.536987 7.204751 3.536681 7.247118 4.742995 5.887493 2.199645 8.460873 6.315858 1.100081 7.935383 7.742562 3.855316 3.795253 8.324583 6.888043 4.944478 4.954903 5.494791 5.222836 2.506734 2.497897 8.596384 8.805308 5.612370 6.955716 0.000000 8.456204 6.765129 2.429599 5.526345 5.281528 5.239882 5.252005 5.903997 2.829620 6.019079 4.223858 4.655051 2.199906 7.371719 5.121980 1.100949 6.764812 6.272108 3.222252 2.566442 7.082015 5.896831 4.401944 4.811748 4.556405 3.797291 3.104012 2.528349 7.639493 7.806420 4.563122 5.585481 1.810101 0.000000 C9H18Cl3O3P 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 0 293.42726099999993 AuxInfo=1/0/N:12,13,8,9,15,16,10,11,14,2,3,1,7,5,6,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(14,15)/CRV:13.1,16.4/rA:34ClClClP4OOO1CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;;;s5s8;s6s9;s8;s9;s1s4;s2s12;s3s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3190800 0.1913034 0.1272935 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= 11026 NPrTT= 51746 LenC2= 9342 LenP2D= 27797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.02D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2299.28489963988 -2298.82734369137 0.457555948515 -2299.35971094969 -0.532367258319 -2299.66550625619 -0.305795306503 -2299.74514602691 -0.079639770720 -2299.77012789148 -0.024981864572 -2299.77232781962 -0.002199928133 -2299.77275794581 -0.000430126190 -2299.77277176204 -0.000013816230 -2299.77278511506 -0.000013353023 -2299.77298470728 -0.000199592225 -2299.77297766554 0.000007041745 -2299.77298554568 -0.000007880145 -2299.77298566857 -0.000000122885 -2299.77298569730 -0.000000028730 -2299.77298569916 -0.000000001864 -2299.77298569944 -0.000000000275 -2299.77298569948 -0.000000000040 -2299.77298569948 -0.000000000005 -2299.77298570 19 2.291966083485e+03 -8.791678791022e+03 2.525011351507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789179. 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= 26106 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= 1.19D-14 1.00D-09 XBig12= 1.93D+02 3.88D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 5.51D+01 1.74D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.89D-01 4.78D-02. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.27D-04 9.72D-04. 61 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.25D-08 1.16D-05. 6 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.43D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.62D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.311 -3.325 174.514 5.780 -7.308 122.491 238.831 -15.912 285.583 26.648 -27.211 246.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2287.400S 2018-04-25T21:12:30.000+02:00 -100.72089 -100.69430 -100.67776 -76.50469 -18.80378 -18.79934 -18.75424 -9.98907 -9.96927 -9.96905 -9.96713 -9.95270 -9.92853 -9.91348 -9.90863 -9.90851 -9.19922 -9.17290 -9.15647 -7.02590 -7.01090 -7.01063 -6.99840 -6.98518 -6.98505 -6.98193 -6.96885 -6.96855 -6.47594 -4.69289 -4.69227 -4.69058 -0.97340 -0.93700 -0.88773 -0.80231 -0.78352 -0.76785 -0.73091 -0.72017 -0.68078 -0.65960 -0.65301 -0.59648 -0.58168 -0.54920 -0.53805 -0.52318 -0.47832 -0.45855 -0.45044 -0.44454 -0.43158 -0.42262 -0.41891 -0.41796 -0.41342 -0.39929 -0.38202 -0.37683 -0.37211 -0.35997 -0.35658 -0.34821 -0.33954 -0.33102 -0.31759 -0.31310 -0.31122 -0.30648 -0.29570 -0.28591 -0.27966 -0.26390 -0.26164 -0.25969 -0.25910 -0.24910 -0.24666 -0.24515 -0.24363 -0.07069 -0.04829 -0.03854 -0.02221 0.00788 0.02609 0.03442 0.05963 0.06652 0.07287 0.08118 0.09364 0.09488 0.09730 0.11720 0.12231 0.12498 0.13436 0.13633 0.14125 0.14943 0.15038 0.15724 0.16382 0.16451 0.17533 0.18489 0.19165 0.19906 0.20644 0.21572 0.21853 0.22710 0.23629 0.24612 0.25158 0.25861 0.26937 0.27896 0.28358 0.28828 0.29777 0.30538 0.30908 0.31722 0.32038 0.34375 0.35384 0.35931 0.37078 0.37663 0.38541 0.39541 0.41135 0.42144 0.43977 0.45431 0.47537 0.47744 0.50049 0.52215 0.53782 0.56578 0.58266 0.60455 0.61160 0.63559 0.65019 0.67244 0.68135 0.70794 0.72145 0.72333 0.73554 0.74874 0.75340 0.75976 0.77457 0.79768 0.81104 0.82856 0.83751 0.85082 0.86552 0.88737 0.91825 0.92503 0.94738 0.95179 0.96073 0.98059 0.98514 1.01191 1.01243 1.03949 1.05159 1.08131 1.08473 1.08567 1.10028 1.10491 1.12351 1.12723 1.14197 1.14835 1.19162 1.20529 1.21795 1.24567 1.30799 1.35794 1.40726 1.50086 1.56985 1.71894 4.65775 4.71514 4.75912 5.87357 5.88217 5.89136 5.90140 5.90977 5.92299 5.92698 5.92991 5.94090 6.27337 8.62822 8.64958 8.66118 22.43557 22.45119 22.49587 22.53106 22.54469 22.60015 22.61806 22.64569 22.65887 41.44257 41.46244 41.53150 166.64182 217.49585 217.52082 217.53285 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 Cl Cl Cl P O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.003210 -0.096382 -0.081747 1.322774 -0.504566 -0.524623 -0.605894 -0.362615 -0.314739 -0.271277 -0.308462 -0.304911 -0.349498 -0.820612 -0.598587 -0.583452 0.222631 0.217992 0.223398 0.227355 0.229914 0.221325 0.232388 0.228218 0.214205 0.235899 0.229364 0.211801 0.310216 0.325518 0.277116 0.256446 0.271708 0.265887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl P O O O C C C C C C C C C 0.003210 -0.096382 -0.081747 1.322774 -0.504566 -0.524623 -0.605894 0.078008 0.136014 0.179962 0.152144 0.145192 0.091667 -0.184878 -0.065025 -0.045857 0.00000 2.34216621e-01 -1.27451927e+00 -8.26332067e-01 1.74310756e+02 -3.32504254e+00 1.74513922e+02 5.78040605e+00 -7.30773552e+00 1.22491073e+02 -6.4378 -5.5993 -5.3380 -0.0025 -0.0015 0.0015 15.3831 24.1060 28.4455 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 14.7701 24.0131 28.2313 36.7549 42.5961 46.6469 58.6762 74.9178 83.6732 95.9674 110.7588 130.6879 142.2137 181.7779 192.2589 203.7450 225.2169 235.4548 246.0500 264.9072 309.9370 339.4255 368.8278 399.7119 439.0228 474.7040 501.1260 589.6834 592.7371 593.1676 643.1699 678.7011 734.1877 762.4807 773.7657 817.7453 822.6892 824.9743 887.1830 892.2109 928.3539 940.1420 991.7132 997.7397 1036.9529 1046.3810 1052.9561 1059.4133 1071.4066 1099.0692 1114.5355 1131.7651 1148.8754 1165.6039 1190.2556 1191.8205 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