Gaussian 09 GINC-KIMIK2028 CBGUSER 000232979 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.0380999999998 0 1 AuxInfo=1/0/N:11,12,19,17,18,14,10,20,16,15,13,9,2,1,8,7,4,5,6,3/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33ClClOO1O1OO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s3s9;s9;s9;s3s7;s6s13;s6;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1558.inp" -scrdir="/scratch/" chk=000232979.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 000232979 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 16 20 10 13 8 8 14 15 13 9 10 11 12 21 22 23 24 25 26 27 28 14 29 30 16 17 18 19 31 20 32 20 33 1.7091 1.7209 1.4537 1.3748 1.2202 1.2136 1.4358 1.3879 1.2058 1.5613 1.5449 1.5291 1.5207 1.1072 1.1114 1.099 1.1 1.0996 1.1016 1.0993 1.1001 1.5232 1.1165 1.1059 1.4126 1.3977 1.393 1.3982 1.093 1.4002 1.0926 1.3971 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 4 4 5 8 8 8 10 10 11 3 3 3 9 9 21 9 9 9 23 23 24 9 9 9 26 26 27 3 3 7 6 6 6 13 13 29 6 6 16 1 1 15 15 15 19 16 16 20 17 17 20 2 2 18 3 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 5 9 9 10 11 12 11 12 12 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 14 14 13 29 30 29 30 30 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 18 19 19 118.1438 118.5959 125.3512 116.3941 118.2296 108.044 105.6668 108.8358 109.4838 112.307 112.2033 109.8788 109.9507 102.3975 111.216 112.5007 110.5522 111.089 111.9656 112.4777 106.2628 107.5431 107.1727 112.1223 111.2682 112.0416 107.357 105.9933 107.755 122.7871 107.7243 129.4469 110.2406 101.253 112.2548 111.6332 110.9603 110.1562 112.7316 126.2301 121.0127 119.6553 120.2989 120.0454 119.0177 121.2027 119.7433 118.3033 120.6928 121.0035 119.5009 120.0611 120.4367 118.7395 119.1436 122.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 15 15 15 14 14 4 4 4 5 5 5 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 6 6 17 17 6 6 16 16 1 1 15 15 15 15 31 31 16 16 32 32 17 17 33 33 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 13 13 14 14 14 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 21 22 7 14 13 29 30 16 17 10 11 12 10 11 12 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 29 30 6 29 30 1 18 1 18 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 18 98.8893 -23.8375 -141.3657 3.5936 -178.5524 84.8649 -156.8412 -39.3875 159.8712 -21.9656 42.1998 -74.9099 164.4026 -139.5222 103.3681 -17.3193 75.5546 -162.4687 -37.8288 -169.8303 -47.8536 76.7863 -44.4902 77.4865 -157.8736 -179.4452 -60.8132 59.9451 64.421 -176.947 -56.1886 -60.9789 57.6531 178.4115 -56.6399 -176.8917 62.4025 62.9443 -57.3075 -178.0133 -173.2173 66.5309 -54.1749 111.0475 -0.6671 -123.9575 -71.2889 176.9965 53.7061 -1.3948 178.3563 -179.6661 0.085 -178.4599 -0.6577 -0.4367 177.3656 -179.8276 -0.0523 0.4229 -179.8018 0.2706 179.8665 -177.5644 2.0315 179.5697 -0.5967 -0.2049 179.6287 -179.9173 0.2497 0.4884 -179.3446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 198 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 33 33 33 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= 11935 NPrTT= 59797 LenC2= 9833 LenP2D= 30825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.35D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00179 0.00248 0.00405 0.00418 0.00455 0.00761 0.01989 0.01995 0.02062 0.02103 0.02116 0.02118 0.02123 0.02130 0.02145 0.02175 0.03098 0.03984 0.04144 0.04905 0.05162 0.05531 0.05575 0.05727 0.05764 0.05848 0.06126 0.06876 0.07197 0.07633 0.11396 0.11752 0.13742 0.14553 0.15237 0.15391 0.15649 0.15945 0.15960 0.15999 0.16005 0.16034 0.16063 0.16077 0.16315 0.18520 0.20660 0.22339 0.23338 0.24299 0.24834 0.24900 0.24989 0.25017 0.25314 0.25619 0.26433 0.27209 0.28218 0.28317 0.29604 0.30304 0.30545 0.31533 0.32113 0.32693 0.32908 0.33088 0.33545 0.33676 0.33704 0.33776 0.33791 0.33963 0.34133 0.34370 0.34544 0.34625 0.37143 0.37928 0.41397 0.41781 0.43525 0.45202 0.46067 0.46270 0.48274 0.49545 0.58539 0.78593 0.95359 1.00719 RFO step: Lambda=-9.31486223D-09. 1 2 3 0.00241834 0.00000279 0.00000000 0.00000089 0.00000001 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 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 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 3.42215 3.44143 2.81000 2.63054 2.43340 2.41897 2.78011 2.65628 2.36606 2.98446 2.91647 2.92632 2.89819 2.08630 2.07926 2.08566 2.08516 2.08448 2.08197 2.08703 2.08103 2.89356 2.07706 2.08922 2.68258 2.67546 2.65729 2.66923 2.06645 2.66293 2.06482 2.65667 2.06577 2.05084 2.07710 2.17768 2.03332 2.07154 1.86564 1.84001 1.90883 1.89779 1.97561 1.96832 1.93116 1.90602 1.84192 1.91018 1.92913 1.94464 1.90768 1.92710 1.94242 1.88545 1.90525 1.89492 1.95028 1.89879 1.93572 1.89651 1.88219 1.89939 2.16893 1.91796 2.19626 1.93312 1.82900 1.93601 1.91697 1.91568 1.93169 2.02736 2.18068 2.07509 2.08976 2.07558 2.11782 2.10198 2.09730 2.08229 2.06699 2.09948 2.11668 2.08042 2.09739 2.10525 2.07300 2.08630 2.12387 1.87804 -0.22562 -2.31796 0.04539 -3.08694 1.56246 -2.65450 -0.56933 2.83191 -0.32150 0.86078 -1.15674 3.00565 -2.31767 1.94799 -0.17281 1.23267 -2.94934 -0.80123 -3.07199 -0.97081 1.17729 -0.87005 1.23113 -2.90395 -3.10063 -1.02890 1.07682 1.18722 -3.02423 -0.91851 -1.01893 1.05281 -3.12466 -0.97142 -3.06535 1.12930 1.10658 -0.98736 -3.07590 -3.01276 1.17650 -0.91204 1.77685 -0.23514 -2.36270 -1.35529 2.91590 0.78834 -0.00479 -3.13842 -3.13532 0.01423 3.13270 -0.07025 -0.02100 3.05923 -3.13171 0.00194 0.00198 3.13563 0.01156 3.13645 -3.06920 0.05569 3.13649 -0.01189 0.00292 3.13773 3.13996 0.00520 0.01515 -3.11961 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00116 0.00119 0.00117 0.00032 0.00044 -0.00044 -0.00049 -0.00042 0.00050 0.00054 -0.00004 -0.00009 -0.00008 -0.00005 -0.00009 -0.00008 -0.00002 -0.00009 -0.00008 0.00000 -0.00007 -0.00006 -0.00002 -0.00009 -0.00008 -0.00039 -0.00036 -0.00035 -0.00046 -0.00042 -0.00041 -0.00040 -0.00037 -0.00036 -0.00081 -0.00079 -0.00079 -0.00078 -0.00076 -0.00076 -0.00079 -0.00077 -0.00077 -0.00246 -0.00239 -0.00244 -0.00234 -0.00227 -0.00232 0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00011 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00011 -0.00008 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00003 -0.00005 -0.00001 -0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00007 -0.00005 -0.00002 -0.00009 -0.00006 -0.00003 0.00004 0.00007 0.00004 -0.00001 0.00004 0.00005 0.00000 0.00000 -0.00008 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00045 0.00043 0.00047 0.00013 0.00022 -0.00010 -0.00010 -0.00014 0.00049 0.00054 -0.00025 -0.00024 -0.00023 -0.00032 -0.00030 -0.00030 0.00001 0.00005 -0.00005 -0.00008 -0.00004 -0.00014 0.00006 0.00010 0.00000 -0.00020 -0.00019 -0.00020 -0.00009 -0.00009 -0.00009 -0.00025 -0.00024 -0.00025 -0.00045 -0.00044 -0.00044 -0.00053 -0.00052 -0.00052 -0.00038 -0.00037 -0.00038 -0.00047 -0.00044 -0.00045 -0.00038 -0.00035 -0.00036 0.00004 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00007 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 -0.00008 0.00003 0.00002 -0.00001 -0.00004 0.00003 -0.00005 0.00003 -0.00007 0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00010 -0.00003 0.00003 -0.00004 0.00001 -0.00003 -0.00008 -0.00003 0.00007 0.00002 0.00004 -0.00015 0.00003 0.00016 0.00005 0.00003 -0.00011 0.00004 -0.00002 -0.00005 0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00007 -0.00006 0.00005 0.00002 0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00008 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00160 0.00162 0.00165 0.00046 0.00066 -0.00054 -0.00059 -0.00057 0.00099 0.00108 -0.00029 -0.00032 -0.00031 -0.00037 -0.00039 -0.00038 -0.00001 -0.00004 -0.00013 -0.00008 -0.00012 -0.00020 0.00004 0.00001 -0.00008 -0.00059 -0.00055 -0.00055 -0.00054 -0.00051 -0.00050 -0.00065 -0.00061 -0.00061 -0.00126 -0.00123 -0.00123 -0.00131 -0.00128 -0.00128 -0.00117 -0.00114 -0.00114 -0.00293 -0.00282 -0.00289 -0.00272 -0.00261 -0.00268 0.00008 0.00006 -0.00001 -0.00003 -0.00005 0.00009 0.00005 0.00019 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00018 -0.00013 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00005 3.42210 3.44140 2.80992 2.63057 2.43342 2.41896 2.78006 2.65631 2.36600 2.98449 2.91640 2.92635 2.89818 2.08631 2.07928 2.08566 2.08515 2.08448 2.08199 2.08704 2.08102 2.89357 2.07706 2.08920 2.68257 2.67545 2.65729 2.66925 2.06645 2.66294 2.06481 2.65665 2.06577 2.05093 2.07707 2.17771 2.03328 2.07154 1.86561 1.83993 1.90880 1.89786 1.97562 1.96837 1.93101 1.90605 1.84208 1.91023 1.92916 1.94453 1.90773 1.92708 1.94237 1.88546 1.90522 1.89495 1.95027 1.89879 1.93574 1.89649 1.88220 1.89939 2.16893 1.91793 2.19628 1.93305 1.82894 1.93606 1.91699 1.91571 1.93172 2.02731 2.18070 2.07512 2.08975 2.07559 2.11782 2.10195 2.09738 2.08225 2.06697 2.09950 2.11669 2.08043 2.09739 2.10525 2.07299 2.08628 2.12389 1.87964 -0.22400 -2.31631 0.04584 -3.08628 1.56192 -2.65509 -0.56990 2.83290 -0.32041 0.86049 -1.15706 3.00534 -2.31804 1.94759 -0.17319 1.23265 -2.94938 -0.80136 -3.07208 -0.97093 1.17709 -0.87001 1.23114 -2.90403 -3.10122 -1.02945 1.07627 1.18668 -3.02473 -0.91902 -1.01958 1.05220 -3.12527 -0.97268 -3.06658 1.12806 1.10526 -0.98864 -3.07718 -3.01393 1.17535 -0.91319 1.77393 -0.23796 -2.36559 -1.35801 2.91329 0.78566 -0.00471 -3.13836 -3.13533 0.01420 3.13265 -0.07016 -0.02096 3.05942 -3.13174 0.00192 0.00197 3.13564 0.01152 3.13646 -3.06938 0.05556 3.13650 -0.01187 0.00292 3.13774 3.13997 0.00520 0.01511 -3.11966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.009517 0.002420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.202278e-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 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 16 20 10 13 8 8 14 15 13 9 10 11 12 21 22 23 24 25 26 27 28 14 29 30 16 17 18 19 31 20 32 20 33 1.8109 1.8211 1.487 1.392 1.2877 1.2801 1.4712 1.4056 1.2521 1.5793 1.5433 1.5485 1.5337 1.104 1.1003 1.1037 1.1034 1.1031 1.1017 1.1044 1.1012 1.5312 1.0991 1.1056 1.4196 1.4158 1.4062 1.4125 1.0935 1.4092 1.0927 1.4058 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 4 4 5 8 8 8 10 10 11 3 3 3 9 9 21 9 9 9 23 23 24 9 9 9 26 26 27 3 3 7 6 6 6 13 13 29 6 6 16 1 1 15 15 15 19 16 16 20 17 17 20 2 2 18 3 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 5 9 9 10 11 12 11 12 12 9 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 7 14 14 13 29 30 29 30 30 16 17 17 15 18 18 19 31 31 20 32 32 20 33 33 18 19 19 117.5043 119.009 124.7719 116.5006 118.6903 106.8935 105.4247 109.3679 108.7352 113.1939 112.7766 110.6472 109.2071 105.5342 109.4453 110.5313 111.4196 109.3022 110.4149 111.2927 108.0281 109.163 108.5707 111.7427 108.7928 110.9088 108.6617 107.8413 108.8272 124.2704 109.8909 125.8363 110.7596 104.7942 110.9251 109.8341 109.7605 110.6776 116.159 124.9438 118.8938 119.7345 118.9218 121.3421 120.4347 120.1665 119.3066 118.43 120.2914 121.277 119.1994 120.1718 120.6218 118.7741 119.5361 121.6888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 15 15 15 14 14 4 4 4 5 5 5 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 3 3 3 7 7 7 6 6 17 17 6 6 16 16 1 1 15 15 15 15 31 31 16 16 32 32 17 17 33 3 3 3 3 3 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 13 13 14 14 14 15 15 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 21 22 7 14 13 29 30 16 17 10 11 12 10 11 12 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 29 30 6 29 30 1 18 1 18 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 107.6037 -12.927 -132.8093 2.6004 -176.8686 89.5226 -152.0915 -32.6203 162.2565 -18.4204 49.3192 -66.2764 172.2111 -132.7929 111.6115 -9.901 70.6267 -168.9846 -45.9072 -176.0122 -55.6235 67.4539 -49.8503 70.5384 -166.3842 -177.653 -58.9514 61.6972 68.0229 -173.2755 -52.6269 -58.3802 60.3215 -179.03 -55.6582 -175.6316 64.7039 63.4021 -56.5713 -176.2358 -172.6182 67.4083 -52.2562 101.8062 -13.4725 -135.3727 -77.6525 167.0688 45.1686 -0.2745 -179.8184 -179.6408 0.8153 179.4905 -4.0251 -1.2035 175.281 -179.4339 0.1109 0.1136 179.6584 0.6623 179.7051 -175.8522 3.1906 179.7077 -0.6812 0.1675 179.7786 179.9063 0.2981 0.868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.0380999999998 AuxInfo=1/0/N:11,12,19,17,18,14,10,20,16,15,13,9,2,1,8,7,4,5,6,3/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33ClClOO1O1OO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s3s9;s9;s9;s3s7;s6s13;s6;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379211 0.000000 5.861131 8.520119 0.000000 8.125755 11.519882 3.402048 0.000000 6.916571 10.618679 3.811993 2.162246 0.000000 2.802251 5.864838 3.277683 6.158974 5.546472 0.000000 5.711304 6.835851 2.266995 5.345768 5.420596 3.104689 0.000000 7.275745 10.618435 3.069996 1.220165 1.213638 5.461732 4.783375 0.000000 7.008811 9.606162 2.455067 2.370709 2.388133 4.929281 3.552605 1.561311 0.000000 7.043647 9.369659 1.453727 2.764352 3.538795 4.548577 2.727606 2.513694 1.544896 0.000000 8.370104 10.514043 3.784840 2.976214 3.245416 6.320633 4.469485 2.462760 1.529087 2.510109 0.000000 5.897476 8.423761 2.819548 3.609549 2.678452 4.156961 3.283818 2.506662 1.520706 2.546118 2.531418 0.000000 5.174865 7.224513 1.374805 4.722802 4.812736 2.427976 1.205757 4.224779 3.320915 2.426690 4.546524 3.154510 0.000000 4.170922 6.772013 2.342080 5.537756 5.447733 1.435823 2.471414 5.073016 4.508092 3.720019 5.883671 4.170366 1.523217 0.000000 2.702845 4.485080 4.319832 7.334448 6.639684 1.387941 3.394287 6.561723 5.811596 5.448013 7.061136 4.860774 3.180801 2.428091 0.000000 1.709066 3.977878 5.507415 8.259678 7.271932 2.331746 4.733134 7.403734 6.788164 6.633430 8.046494 5.664520 4.491519 3.638804 1.412601 0.000000 4.008668 3.993272 4.623545 7.837252 7.358740 2.484544 3.043023 7.106064 6.101491 5.570296 7.169191 5.240703 3.286051 2.939605 1.397678 2.446107 0.000000 2.695095 2.690596 6.690014 9.506575 8.474586 3.630699 5.569793 8.607688 7.867201 7.728018 9.013056 6.664575 5.560795 4.830580 2.430292 1.392995 2.830188 0.000000 4.512642 2.693518 5.982600 9.144631 8.552435 3.724715 4.224551 8.355818 7.285122 6.837853 8.242250 6.310195 4.638620 4.323051 2.409244 2.803778 1.398218 2.447925 0.000000 3.982063 1.720909 6.866553 9.882406 9.034434 4.144793 5.336335 9.013064 8.066217 7.793811 9.082548 6.929870 5.594906 5.077372 2.764185 2.398037 2.414678 1.400199 1.397068 0.000000 7.443470 9.094271 2.106577 3.739709 4.479863 4.857682 2.333783 3.477411 2.202421 1.107214 2.678893 2.963099 2.528844 4.003915 5.521543 6.786303 5.364929 7.743072 6.533263 7.610899 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74382 1.22404 0.97446 1.00958 1.09232 0.91546 1.80294 1.80271 1.78324 0.22690 0.22721 0.22828 0.93059 0.92434 0.68268 0.92717 0.94549 0.51638 0.74381 1.22405 0.97426 1.01007 1.08690 0.92492 1.79034 1.79733 1.80142 0.22796 0.22774 0.22700 0.76977 0.85501 0.91138 0.68328 0.84479 0.90546 1.13235 0.85929 0.94992 0.88402 0.98856 1.22816 1.22539 0.12448 0.43600 0.40661 1.13260 0.85893 0.98140 0.91269 1.03031 0.96899 1.35013 0.29927 0.22752 0.43392 1.13261 0.85891 0.98434 0.90853 1.16368 1.14298 1.04122 0.36757 0.33095 0.23263 1.13229 0.85936 0.94380 0.90004 1.12145 1.13554 1.19380 0.29436 0.29625 0.36546 1.13244 0.85920 0.97289 0.83938 1.30676 1.04822 1.06038 0.42497 0.31291 0.24325 1.15958 0.83057 0.91056 0.53667 0.98149 0.96612 1.01182 0.23286 0.12242 0.13555 1.17447 0.81386 0.75175 0.44766 0.87530 0.88252 0.77739 -0.00649 -0.02199 -0.00170 1.17438 0.81409 0.74395 0.66111 0.76892 0.92017 0.91428 0.09678 0.15715 0.15468 1.17419 0.81431 0.72371 0.70834 0.89737 0.92596 0.91165 0.16858 0.20458 0.18496 1.17416 0.81428 0.72184 0.71997 0.89699 0.90458 0.94246 0.15857 0.20993 0.20579 1.17456 0.81392 0.81322 0.19625 0.85049 0.78500 0.84231 0.03825 0.10876 0.08100 1.17432 0.81410 0.74454 0.67720 0.89003 0.82169 0.91200 0.13467 0.09440 0.18198 1.17437 0.81396 0.77458 0.23483 0.79219 0.83810 0.93584 0.00842 0.09908 -0.14114 1.17429 0.81393 0.74464 0.66821 0.92174 0.89284 0.80737 0.15020 0.21111 -0.04540 1.17430 0.81410 0.75221 0.50498 0.90353 0.83480 0.91345 0.10303 0.21549 0.05681 1.17433 0.81404 0.75023 0.50016 0.88317 0.83516 0.91850 0.11683 0.17754 0.02105 1.17434 0.81407 0.75005 0.52807 0.86733 0.82009 0.94460 0.05546 0.14698 0.13538 1.17435 0.81402 0.75252 0.60953 0.82449 0.84194 0.94098 0.04008 0.15818 -0.00294 0.50489 0.25221 0.50393 0.22319 0.50839 0.25685 0.50912 0.24607 0.50925 0.24333 0.50792 0.23556 0.50757 0.25607 0.50814 0.23815 0.50246 0.22134 0.50850 0.25795 0.50754 0.20675 0.50846 0.21393 0.51232 0.23112 -0.8312 -0.6256 3.9332 4.0685 -140.6828 -126.8025 -140.0952 -10.5651 -16.1851 -3.7419 -4.8227 9.0577 -4.2350 -10.5651 -16.1851 -3.7419 -49.8440 -30.5506 263.1830 -15.4333 34.7659 150.6237 25.1674 -1.8060 75.8225 4.0349 -10134.1353 -1137.7891 -1887.2310 -1103.5047 -594.8402 -850.9837 -57.1171 -185.2924 -39.9485 -1865.0842 -2049.5708 -492.5342 -132.1923 -74.6910 -254.5102 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 0 309.0380999999998 AuxInfo=1/0/N:11,12,19,17,18,14,10,20,16,15,13,9,2,1,8,7,4,5,6,3/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33ClClOO1O1OO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s3s9;s9;s9;s3s7;s6s13;s6;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552339 0.000000 5.927565 8.736616 0.000000 8.206402 11.837082 3.461929 0.000000 6.712333 10.785232 3.747470 2.275274 0.000000 2.953847 6.038649 3.274862 6.249671 5.451276 0.000000 5.910010 7.088983 2.338424 5.520301 5.577142 3.175799 0.000000 7.222753 10.848925 3.034542 1.287700 1.280066 5.450904 4.924313 0.000000 7.019502 9.886311 2.492273 2.442799 2.464516 4.982696 3.749736 1.579309 0.000000 7.085088 9.591349 1.486987 2.839454 3.560413 4.561586 2.798742 2.508519 1.543330 0.000000 8.426803 10.901462 3.838951 2.958933 3.393189 6.425874 4.713686 2.488602 1.548543 2.512987 0.000000 5.932400 8.741251 2.920918 3.716762 2.730671 4.295597 3.588290 2.540241 1.533656 2.568730 2.566893 0.000000 5.344444 7.474715 1.392020 4.828385 4.843198 2.470999 1.252063 4.271931 3.440816 2.461846 4.698216 3.386012 0.000000 4.373893 6.938663 2.394303 5.672308 5.433095 1.471170 2.481359 5.121720 4.625909 3.789934 6.030178 4.383427 1.531205 0.000000 2.800829 4.636673 4.373788 7.468838 6.588641 1.405644 3.521640 6.595765 5.911931 5.510888 7.234395 5.025513 3.286022 2.479084 0.000000 1.810924 4.093701 5.552438 8.378112 7.178084 2.397994 4.858969 7.409477 6.844288 6.669273 8.169923 5.764759 4.602445 3.733107 1.419558 0.000000 4.113211 4.110275 4.741165 8.049206 7.426808 2.502011 3.195765 7.236235 6.304379 5.711958 7.463751 5.509085 3.421668 2.958693 1.415794 2.441688 0.000000 2.778455 2.787976 6.763153 9.659532 8.433823 3.706922 5.716302 8.655871 7.964188 7.793606 9.190700 6.801998 5.694234 4.922760 2.463545 1.406176 2.835385 0.000000 4.628343 2.795914 6.113081 9.379294 8.653557 3.773561 4.381875 8.512692 7.507753 6.990752 8.571202 6.590760 4.785242 4.359469 2.454719 2.817445 1.412497 2.458348 0.000000 4.086036 1.821125 6.979452 10.091304 9.084910 4.218129 5.497938 9.132392 8.240809 7.913584 9.356142 7.152333 5.746244 5.149459 2.815563 2.418640 2.430856 1.409162 1.405848 0.000000 7.417091 9.244879 2.123715 3.828582 4.494435 4.807153 2.323224 3.474443 2.176050 1.104023 2.703705 2.901343 2.513453 4.020996 5.520658 6.744776 5.454233 7.730323 6.630691 7.661325 0.000000 7.911168 10.560751 2.073195 2.414699 3.828978 5.342486 3.639383 2.623301 2.187155 1.100298 2.818152 3.505684 3.210220 4.396959 6.385284 7.571189 6.590348 8.738706 7.902667 8.864078 1.821199 0.000000 8.592555 10.486704 4.142865 3.982937 4.320002 6.533994 4.437938 3.466500 2.178530 2.808081 1.103683 2.797443 4.716111 6.151621 7.157876 8.124860 7.197602 9.021719 8.197113 9.039393 2.545919 3.283943 0.000000 8.693163 11.370625 4.669033 3.284025 3.269703 7.000152 5.600777 2.702233 2.192615 3.479699 1.103420 2.829751 5.542351 6.781321 7.797132 8.592915 8.131726 9.599062 9.192658 9.859185 3.751851 3.784625 1.785902 0.000000 9.220182 11.745384 4.129311 2.694508 3.833192 7.053517 5.198001 2.739198 2.203469 2.710337 1.103058 3.525352 5.125834 6.464446 7.947337 8.965784 8.142187 10.031727 9.304281 10.168126 2.953503 2.569728 1.798363 1.791515 0.000000 4.918782 8.199317 2.641420 3.945803 2.679053 3.385625 3.483646 2.761469 2.194938 2.874062 3.527318 1.101730 3.000924 3.658569 4.228912 4.897065 4.933294 6.038052 6.072294 6.534337 3.361425 3.797310 3.837724 3.805679 4.373534 0.000000 6.055741 8.112865 3.177280 4.563156 3.827999 4.301202 3.062297 3.499001 2.159423 2.776279 2.859996 1.104407 3.248120 4.384495 4.766050 5.572714 4.993172 6.454682 5.963373 6.612152 2.672783 3.825098 2.646890 3.264734 3.846113 1.792261 0.000000 6.296698 9.241663 3.963932 4.059266 2.669299 5.104901 4.643307 2.823625 2.184103 3.522317 2.771313 1.101235 4.467782 5.370408 5.769732 6.313489 6.329224 7.291579 7.311420 7.731341 3.864033 4.346540 3.063551 2.585818 3.801339 1.780441 1.793715 0.000000 4.599345 7.837811 2.409110 5.267069 5.118064 2.048957 3.331633 4.859082 4.702520 3.894850 6.170149 4.656712 2.166737 1.099130 3.297155 4.354756 3.982358 5.643618 5.358967 6.037170 4.381425 4.295897 6.473503 6.884820 6.498181 3.864836 4.897506 5.595802 0.000000 4.843413 6.637859 3.223703 6.581824 6.509657 2.132699 2.753711 6.121436 5.539109 4.530087 6.857646 5.342145 2.170609 1.105569 2.632457 3.929016 2.708085 4.927191 4.010962 4.934199 4.582681 5.061742 6.877088 7.679967 7.236102 4.689067 5.199715 6.356498 1.813433 0.000000 4.980434 4.963895 4.209377 7.603683 7.275675 2.779092 2.386081 6.900547 5.873098 5.082041 6.951272 5.295561 2.821596 2.683038 2.180880 3.436495 1.093518 3.927189 2.168648 3.418399 4.707759 5.901707 6.636052 7.725578 7.536357 4.859760 4.719151 6.222015 3.766473 2.304149 0.000000 2.904841 2.928944 7.678194 10.416928 9.027799 4.570575 6.753282 9.372342 8.763142 8.707533 9.989390 7.526302 6.683709 5.870643 3.451744 2.172833 3.928030 1.092654 3.450835 2.185958 8.693628 9.659015 9.850806 10.314838 10.867383 6.735981 7.236411 7.902930 6.501449 5.922994 5.019683 0.000000 5.721417 2.932032 6.648049 9.956249 9.389935 4.672358 4.665128 9.138754 8.017596 7.405045 8.958926 7.183184 5.277929 5.029231 3.445005 3.910524 2.177669 3.447301 1.093160 2.176469 6.901063 8.289780 8.475144 9.633655 9.652735 6.789387 6.442267 7.931178 6.069802 4.547886 2.497745 4.353223 0.000000 0.5359058 0.1103184 0.1022665 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= 221 221 223 223 223 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 59797 LenC2= 9754 LenP2D= 30446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.02D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 220 220 220 220 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1814.17527112415 -1814.12783875266 0.047432371484 -1814.53667175723 -0.408833004565 -1814.30488839590 0.231783361327 -1814.64180059694 -0.336912201034 -1814.66514059151 -0.023339994569 -1814.66793476918 -0.002794177675 -1814.67169105842 -0.003756289238 -1814.67182116679 -0.000130108374 -1814.67182390895 -0.000002742159 -1814.67194114444 -0.000117235492 -1814.67194112607 0.000000018370 -1814.67194130326 -0.000000177186 -1814.67194159029 -0.000000287030 -1814.67194168353 -0.000000093237 -1814.67194168964 -0.000000006111 -1814.67194169001 -0.000000000374 -1814.67194169009 -0.000000000083 -1814.67194169007 0.000000000021 -1814.67194169 19 1.809559361500e+03 -7.893690484337e+03 2.462150240520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27016129e-01 -2.46112737e-01 1.54744170e+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 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007555863 -0.002492205 -0.047870284 0.038127775 0.025140303 0.015459202 -0.001960147 -0.010058917 -0.015333224 -0.053114498 -0.074860208 0.010856322 0.012450085 0.051815833 -0.078898273 0.000991197 0.003771760 -0.003761862 0.015014102 0.038461917 0.056791539 0.033063079 0.015920132 0.056404962 0.006079411 0.002055351 0.011943647 -0.012766504 -0.008394621 0.003845903 -0.010084696 0.004560962 0.006219112 0.008186796 0.008082576 -0.006404353 -0.008072336 -0.041655878 -0.045526883 -0.005892901 -0.013811744 -0.010610796 0.000605773 0.003278985 -0.010020601 0.007722616 0.004623357 0.035738344 -0.003700232 -0.005794939 0.006647990 0.003834573 0.002611721 -0.002433950 0.001666299 -0.000501487 0.007505233 -0.020966669 -0.013527689 -0.007812607 -0.001320003 0.002747245 -0.002557833 -0.001988598 0.009941567 0.001938991 0.004153433 -0.000156237 0.002080951 0.000190694 0.001597613 -0.003982200 -0.001134585 -0.004001400 -0.000025598 0.000057422 -0.001455625 -0.000716637 -0.000894942 -0.000815982 0.004261375 -0.003114740 0.000044467 0.000440367 -0.001692087 0.000966093 0.014596966 0.001033523 0.000550914 0.001452525 0.000060085 0.000950567 -0.001025077 0.000315626 -0.000009863 -0.000200454 0.000706313 0.000415432 0.000997205 0.078898273 0.020065705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1814.70300050341 -1814.70303452450 -0.000034021090 -1814.70303426868 0.000000255818 -1814.70303460951 -0.000000340832 -1814.70303442534 0.000000184178 -1814.70303476030 -0.000000334966 -1814.70303479997 -0.000000039672 -1814.70303480025 -0.000000000271 -1814.70303480027 -0.000000000030 -1814.70303480025 0.000000000021 -1814.70303480 10 1.808144820013e+03 -7.814440135696e+03 2.423468524646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713199 -100.711717 -18.843576 -18.825925 -18.815510 -18.812963 -18.799575 -14.212535 -10.065086 -9.998675 -9.996903 -9.996623 -9.988100 -9.983736 -9.979823 -9.940423 -9.936172 -9.934326 -9.926820 -9.912058 -9.192022 -9.190699 -7.018209 -7.016594 -7.004028 -7.003281 -7.002618 -7.002360 -1.121573 -1.046592 -1.000568 -0.970229 -0.968364 -0.833098 -0.801288 -0.798181 -0.763086 -0.729364 -0.697182 -0.682226 -0.658210 -0.655145 -0.643201 -0.586128 -0.563314 -0.549071 -0.518263 -0.516142 -0.491656 -0.487482 -0.475784 -0.466423 -0.457073 -0.450781 -0.448144 -0.434178 -0.427080 -0.420210 -0.410069 -0.401186 -0.395082 -0.386915 -0.382855 -0.375809 -0.370993 -0.364800 -0.354688 -0.349495 -0.342046 -0.340292 -0.329360 -0.313163 -0.306453 -0.292195 -0.282312 -0.281187 -0.278976 -0.273039 -0.263463 -0.259451 -0.250194 -0.241558 -0.213306 -0.134682 -0.097195 -0.065377 -0.053941 -0.041443 -0.004884 0.013899 0.024904 0.051529 0.059390 0.076989 0.083207 0.089009 0.095976 0.103246 0.108243 0.112176 0.117192 0.129028 0.133982 0.139516 0.141036 0.144993 0.150618 0.162086 0.169853 0.170377 0.173684 0.187611 0.189179 0.199213 0.212630 0.217159 0.227292 0.234974 0.237135 0.251684 0.262425 0.270542 0.275919 0.285564 0.296667 0.308248 0.314692 0.316876 0.321605 0.328973 0.336670 0.340440 0.343007 0.347055 0.350912 0.360885 0.364940 0.383817 0.384475 0.392552 0.393868 0.396887 0.407557 0.429739 0.433682 0.445456 0.446649 0.463041 0.478974 0.496462 0.501987 0.507734 0.524302 0.534798 0.540443 0.544567 0.569606 0.586767 0.590564 0.593814 0.618011 0.640825 0.650649 0.663668 0.666328 0.679249 0.693191 0.702524 0.709255 0.712687 0.722938 0.743841 0.749503 0.775014 0.784178 0.804420 0.817526 0.829895 0.838756 0.849969 0.864369 0.867989 0.894773 0.907199 0.935991 0.955327 0.963705 0.967923 0.969460 0.981459 1.016042 1.036268 1.061683 1.076022 1.096097 1.110719 1.121974 1.126562 1.138663 1.163082 1.191828 1.204582 1.218180 1.236389 1.256741 1.301454 1.329053 1.378685 1.420823 1.592584 1.653833 1.699110 1.704646 1.785833 5.862718 5.873233 5.892684 5.899020 5.904050 5.909366 8.759073 8.850948 22.221355 22.351174 22.435742 22.485372 22.538123 22.550194 22.562669 22.600320 22.611677 22.624065 22.661486 22.752429 31.257775 41.441038 41.478425 41.499711 41.530251 41.532674 217.652853 217.761918 137.016898 137.016898 29.115439 29.116096 29.116527 29.116698 29.116816 22.047900 15.956838 15.959237 15.956398 15.957032 15.957146 15.955585 15.956589 15.954200 15.954904 15.954421 15.955900 15.955410 21.398372 21.398127 20.478803 20.478963 20.497813 20.498414 20.497721 20.497652 2.519748 2.478524 2.543133 2.812283 2.840829 1.864550 1.652319 2.485022 2.399261 1.818795 1.967250 1.947740 1.384427 1.861756 2.049009 1.617363 1.941862 1.802162 1.554787 2.318524 1.460199 1.394826 1.525673 1.585074 2.185645 1.936680 1.899387 1.650369 1.374196 1.600110 1.710307 1.640180 1.578288 1.256802 1.236891 1.328165 1.106532 2.000435 1.630869 1.425443 1.684259 1.506409 1.881320 2.091591 2.047948 2.307289 2.155430 2.457936 2.326161 2.442172 2.333292 2.355241 2.580051 1.657505 1.977598 2.807394 2.354357 1.509401 1.755605 2.694149 2.766421 2.366599 2.641303 2.331291 1.365391 1.918790 1.534614 1.327322 1.376686 1.361404 1.471516 1.826977 1.510930 1.489910 1.400552 1.476259 1.362630 1.934788 1.816906 1.578805 1.556204 1.539011 1.194432 1.505133 1.410902 1.680242 1.786360 2.525787 1.700218 1.560537 1.748189 1.630042 1.421330 1.605272 1.709931 2.052358 1.392057 1.786698 1.467756 1.876784 1.668564 1.635401 1.930322 1.566133 1.927478 1.949321 2.039502 2.407013 2.460878 1.808649 1.805463 2.076144 2.147898 2.266909 1.779612 2.234794 1.996262 2.152632 2.197235 2.082622 2.016678 2.006987 2.571925 2.191526 2.421493 2.606311 2.674372 2.181974 2.502736 2.158724 2.703307 2.095969 2.370478 3.205978 2.510919 2.917474 3.054827 2.574047 3.126596 2.384839 2.577681 2.589390 2.441115 2.542014 2.686718 2.740093 2.727811 2.804964 2.779626 2.688582 2.845317 2.812025 2.837981 2.812676 2.812861 2.891236 2.862881 2.999811 2.952068 2.924907 2.972073 2.987338 3.183345 2.690690 2.790897 3.037273 2.883619 2.731195 2.742902 3.380223 2.780344 2.728988 3.080774 3.025537 3.065857 3.331734 2.887563 2.868964 3.219745 3.226067 3.068549 4.903547 5.194319 5.214774 5.280345 5.391166 16.519019 16.516842 16.539678 16.557773 16.559996 16.530523 34.832412 34.894893 57.408166 57.405687 57.417314 57.405288 57.387392 57.405047 57.399503 57.388258 57.393600 57.386265 57.396687 57.383770 80.072069 105.850123 105.846831 105.843727 105.840414 105.840369 561.868432 561.988500 1.808144820013D+03 PT6830.300S 2017-12-15T02:12:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.042404 -0.005488 -0.234783 -0.195760 -0.163428 -0.242360 -0.200393 0.112367 0.307224 -0.405513 -0.713645 -0.748578 0.296243 -0.444929 0.469772 -0.338924 -0.272707 -0.191017 -0.236352 -0.153131 0.242902 0.272882 0.234757 0.244817 0.247421 0.256528 0.236365 0.253703 0.276203 0.233551 0.285706 0.277609 0.256553 0.00000 -18.81296 -18.79957 -14.21253 -10.06509 -9.99867 -9.99690 -9.99662 -9.98810 -9.98374 -9.97982 -9.94042 -9.93617 -9.93433 -9.92682 -9.91206 -9.19202 -9.19070 -7.01821 -7.01659 -7.00403 -7.00328 -7.00262 -7.00236 -1.12157 -1.04659 -1.00057 -0.97023 -0.96836 -0.83310 -0.80129 -0.79818 -0.76309 -0.72936 -0.69718 -0.68223 -0.65821 -0.65514 -0.64320 -0.58613 -0.56331 -0.54907 -0.51826 -0.51614 -0.49166 -0.48748 -0.47578 -0.46642 -0.45707 -0.45078 -0.44814 -0.43418 -0.42708 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6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74384 1.22401 0.97478 1.01001 1.09289 0.92344 1.80239 1.80291 1.78197 0.22728 0.22750 0.22892 0.91945 0.92332 0.65923 0.94145 0.96596 0.56119 0.74383 1.22402 0.97461 1.01038 1.08885 0.92836 1.78877 1.79749 1.80123 0.22853 0.22806 0.22737 0.74399 0.85267 0.90457 0.70180 0.87539 0.92874 1.13242 0.85926 0.95333 0.89669 0.97981 1.22326 1.21047 0.14274 0.44123 0.40568 1.13276 0.85883 0.99026 0.93554 0.98857 0.94422 1.35474 0.30214 0.25488 0.45391 1.13277 0.85880 0.99390 0.93062 1.14517 1.13981 1.00002 0.37883 0.35945 0.24009 1.13235 0.85932 0.94660 0.91116 1.11071 1.12502 1.18773 0.30478 0.30102 0.36803 1.13254 0.85914 0.97683 0.85943 1.29774 1.03321 1.04333 0.44213 0.33732 0.25147 1.15978 0.83049 0.90916 0.60706 0.95070 0.94271 0.98418 0.22563 0.15190 0.12118 1.17453 0.81386 0.75079 0.47016 0.87702 0.87247 0.75872 -0.00031 -0.00846 0.01437 1.17440 0.81408 0.74527 0.65649 0.77381 0.91344 0.90699 0.09047 0.14919 0.13723 1.17422 0.81432 0.72439 0.71197 0.88253 0.92748 0.90923 0.15119 0.20119 0.18341 1.17419 0.81431 0.72324 0.71887 0.89783 0.89377 0.94034 0.16359 0.19084 0.19415 1.17467 0.81396 0.81483 0.21966 0.83334 0.76436 0.83390 0.03661 0.12740 0.07492 1.17435 0.81411 0.74495 0.68427 0.89468 0.81393 0.90292 0.12545 0.09784 0.17066 1.17441 0.81401 0.77369 0.26253 0.78278 0.83324 0.92806 0.02241 0.08324 -0.13325 1.17443 0.81395 0.74008 0.71117 0.90402 0.88485 0.76451 0.12526 0.19595 -0.03281 1.17433 0.81413 0.75202 0.51890 0.89490 0.83496 0.90466 0.11089 0.22817 0.06099 1.17436 0.81407 0.75272 0.51269 0.87483 0.83448 0.91567 0.10426 0.18620 0.02639 1.17437 0.81409 0.75219 0.53474 0.86160 0.81220 0.94410 0.06101 0.14035 0.13512 1.17447 0.81403 0.74812 0.64793 0.78814 0.82907 0.92465 0.04648 0.15776 -0.02523 0.50446 0.24814 0.50797 0.21868 0.50662 0.26657 0.50734 0.24969 0.50715 0.24615 0.50596 0.23172 0.50609 0.27277 0.50787 0.24764 0.50867 0.21635 0.50783 0.25752 0.50779 0.20751 0.50664 0.21046 0.51054 0.23009 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 Cl Cl O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.010561 -0.048681 -0.244873 -0.215847 -0.179475 -0.246720 -0.233131 0.117210 0.276842 -0.361367 -0.679912 -0.711118 0.306341 -0.423176 0.458879 -0.281415 -0.293948 -0.195659 -0.229766 -0.105409 0.247401 0.273346 0.226812 0.242970 0.246705 0.262323 0.221134 0.244499 0.274979 0.234649 0.284694 0.282903 0.259368 0.00000 -4.62525844e-01 -1.98495863e-01 1.67037437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1756 -0.5045 4.2457 4.4342 -140.7772 -126.5836 -142.8834 -12.7407 -16.1004 -4.4797 -4.0292 10.1645 -6.1353 -12.7407 -16.1004 -4.4797 -80.1804 -34.5855 271.7516 -19.8996 37.6499 155.1135 23.9966 0.7994 76.4716 6.2778 -10632.9443 -1168.1514 -1994.2390 -1195.1657 -613.7016 -890.0481 -13.0362 -207.8136 -2.7512 -1947.2117 -2136.1914 -514.7142 -146.3367 -84.7742 -280.1641 0 -1814.7030348 3.311E-9 1.219E-5 -2.9955815,7.5570516,-4.5614701,-9.4724137,-11.9702246,-3.3305436 C01 [X(C12H13Cl2N1O5)] -0.4625258 -0.1984959 1.6703744 @ -0.000000153 0.000002325 -0.000000604 0.000002676 0.000003840 0.000002388 -0.000020463 0.000011948 0.000000825 0.000021241 0.000024094 0.000005612 0.000001430 0.000003785 0.000004995 -0.000012148 -0.000010973 0.000010979 -0.000010485 -0.000019813 -0.000034182 -0.000030747 -0.000037176 -0.000022657 0.000035693 -0.000003933 0.000031736 -0.000000772 0.000000384 -0.000035269 -0.000010842 0.000003551 0.000003176 -0.000016882 0.000001284 -0.000001635 0.000023403 0.000017535 0.000039528 0.000008406 0.000016231 -0.000011623 0.000006789 0.000005197 -0.000005733 -0.000006523 -0.000005379 0.000009262 -0.000005000 -0.000002259 -0.000000734 0.000011536 0.000012301 -0.000007860 0.000005626 0.000005180 0.000003527 -0.000012643 -0.000006419 -0.000001609 -0.000004403 -0.000002081 0.000003415 -0.000003708 -0.000002190 0.000008723 -0.000001171 -0.000003601 0.000000876 0.000001437 -0.000002515 0.000000362 0.000000478 -0.000003200 -0.000000380 0.000007383 0.000000445 0.000001323 -0.000000369 -0.000000076 -0.000000018 0.000002923 -0.000005000 -0.000003526 0.000003125 -0.000001584 0.000000674 0.000003428 -0.000003367 -0.000001967 0.000002698 -0.000000474 -0.000001071 -0.000002182 0.000000718 0.000002510 0.000000221 0.000001223 -0.000001042 309.0380999999998 AuxInfo=1/0/N:11,12,19,17,18,14,10,20,16,15,13,9,2,1,8,7,4,5,6,3/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33ClClOO1O1OO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s3s9;s9;s9;s3s7;s6s13;s6;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000232979 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13Cl2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.0380999999998 0 1 AuxInfo=1/0/N:11,12,19,17,18,14,10,20,16,15,13,9,2,1,8,7,4,5,6,3/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33ClClOO1O1OO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s3s9;s9;s9;s3s7;s6s13;s6;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2692.inp" -scrdir="/scratch/" chk=000232979-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 000232979 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000183 0.000055 0.080926 0.029867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156695e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1768.1238054382 242 556 242 83 83 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 33 33 33 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 0 309.0380999999998 AuxInfo=1/0/N:11,12,19,17,18,14,10,20,16,15,13,9,2,1,8,7,4,5,6,3/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33ClClOO1O1OO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s3s9;s9;s9;s3s7;s6s13;s6;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552339 0.000000 5.927564 8.736615 0.000000 8.206402 11.837082 3.461930 0.000000 6.712333 10.785231 3.747470 2.275274 0.000000 2.953847 6.038649 3.274862 6.249671 5.451275 0.000000 5.910010 7.088982 2.338423 5.520301 5.577142 3.175799 0.000000 7.222753 10.848924 3.034543 1.287700 1.280065 5.450903 4.924313 0.000000 7.019503 9.886311 2.492273 2.442799 2.464517 4.982696 3.749736 1.579309 0.000000 7.085088 9.591349 1.486987 2.839454 3.560413 4.561586 2.798742 2.508518 1.543329 0.000000 8.426803 10.901461 3.838951 2.958933 3.393188 6.425873 4.713686 2.488602 1.548542 2.512987 0.000000 5.932400 8.741250 2.920918 3.716762 2.730670 4.295597 3.588290 2.540241 1.533656 2.568730 2.566893 0.000000 5.344443 7.474714 1.392019 4.828385 4.843198 2.470998 1.252063 4.271931 3.440816 2.461846 4.698216 3.386011 0.000000 4.373893 6.938663 2.394303 5.672308 5.433094 1.471170 2.481358 5.121720 4.625909 3.789934 6.030177 4.383426 1.531204 0.000000 2.800829 4.636673 4.373788 7.468838 6.588641 1.405644 3.521640 6.595765 5.911931 5.510888 7.234394 5.025513 3.286022 2.479084 0.000000 1.810924 4.093701 5.552437 8.378112 7.178084 2.397993 4.858968 7.409476 6.844288 6.669273 8.169922 5.764758 4.602444 3.733107 1.419557 0.000000 4.113211 4.110275 4.741165 8.049205 7.426808 2.502012 3.195764 7.236234 6.304379 5.711958 7.463751 5.509085 3.421668 2.958693 1.415795 2.441688 0.000000 2.778455 2.787975 6.763153 9.659532 8.433823 3.706922 5.716302 8.655871 7.964188 7.793606 9.190699 6.801998 5.694234 4.922760 2.463545 1.406176 2.835386 0.000000 4.628344 2.795914 6.113081 9.379294 8.653557 3.773562 4.381875 8.512692 7.507754 6.990753 8.571201 6.590760 4.785242 4.359469 2.454719 2.817445 1.412497 2.458348 0.000000 4.086036 1.821125 6.979451 10.091303 9.084909 4.218129 5.497938 9.132391 8.240809 7.913583 9.356141 7.152333 5.746244 5.149459 2.815562 2.418640 2.430856 1.409162 1.405848 0.000000 7.417091 9.244879 2.123714 3.828582 4.494435 4.807153 2.323224 3.474443 2.176050 1.104023 2.703704 2.901343 2.513453 4.020996 5.520658 6.744776 5.454232 7.730323 6.630691 7.661324 0.000000 7.911168 10.560751 2.073195 2.414699 3.828978 5.342486 3.639384 2.623301 2.187154 1.100298 2.818152 3.505684 3.210220 4.396958 6.385284 7.571188 6.590347 8.738707 7.902668 8.864078 1.821199 0.000000 8.592555 10.486703 4.142865 3.982937 4.320001 6.533993 4.437938 3.466500 2.178529 2.808080 1.103683 2.797443 4.716110 6.151620 7.157876 8.124859 7.197602 9.021719 8.197112 9.039392 2.545919 3.283943 0.000000 8.693164 11.370625 4.669033 3.284025 3.269703 7.000153 5.600777 2.702233 2.192615 3.479698 1.103420 2.829752 5.542351 6.781321 7.797133 8.592915 8.131726 9.599062 9.192658 9.859185 3.751851 3.784625 1.785902 0.000000 9.220183 11.745384 4.129311 2.694508 3.833192 7.053517 5.198002 2.739199 2.203469 2.710336 1.103058 3.525352 5.125835 6.464446 7.947337 8.965784 8.142187 10.031727 9.304281 10.168125 2.953503 2.569728 1.798363 1.791515 0.000000 4.918782 8.199317 2.641420 3.945803 2.679053 3.385625 3.483646 2.761469 2.194939 2.874062 3.527318 1.101729 3.000924 3.658569 4.228912 4.897065 4.933294 6.038052 6.072294 6.534336 3.361425 3.797310 3.837724 3.805679 4.373535 0.000000 6.055741 8.112865 3.177279 4.563156 3.827999 4.301202 3.062297 3.499001 2.159423 2.776278 2.859996 1.104407 3.248120 4.384494 4.766051 5.572714 4.993172 6.454682 5.963373 6.612152 2.672783 3.825098 2.646889 3.264734 3.846113 1.792262 0.000000 6.296698 9.241663 3.963932 4.059266 2.669299 5.104901 4.643307 2.823625 2.184104 3.522317 2.771313 1.101236 4.467782 5.370408 5.769733 6.313489 6.329224 7.291579 7.311420 7.731341 3.864033 4.346540 3.063551 2.585818 3.801339 1.780442 1.793715 0.000000 4.599345 7.837811 2.409110 5.267069 5.118064 2.048958 3.331634 4.859081 4.702520 3.894850 6.170149 4.656711 2.166737 1.099131 3.297156 4.354756 3.982358 5.643619 5.358968 6.037170 4.381424 4.295897 6.473502 6.884821 6.498181 3.864836 4.897506 5.595802 0.000000 4.843413 6.637858 3.223703 6.581823 6.509657 2.132700 2.753711 6.121435 5.539109 4.530087 6.857646 5.342144 2.170609 1.105569 2.632457 3.929016 2.708085 4.927191 4.010962 4.934199 4.582680 5.061742 6.877087 7.679967 7.236102 4.689067 5.199715 6.356498 1.813433 0.000000 4.980433 4.963895 4.209377 7.603683 7.275674 2.779092 2.386080 6.900547 5.873098 5.082041 6.951272 5.295560 2.821596 2.683038 2.180880 3.436494 1.093518 3.927189 2.168648 3.418399 4.707759 5.901707 6.636052 7.725578 7.536357 4.859759 4.719151 6.222015 3.766473 2.304149 0.000000 2.904842 2.928943 7.678193 10.416928 9.027799 4.570575 6.753281 9.372342 8.763143 8.707533 9.989389 7.526302 6.683709 5.870643 3.451744 2.172833 3.928030 1.092654 3.450835 2.185958 8.693628 9.659015 9.850806 10.314838 10.867383 6.735981 7.236412 7.902930 6.501450 5.922994 5.019682 0.000000 5.721417 2.932032 6.648049 9.956249 9.389935 4.672359 4.665128 9.138754 8.017596 7.405046 8.958926 7.183184 5.277929 5.029231 3.445004 3.910523 2.177669 3.447301 1.093160 2.176469 6.901063 8.289781 8.475144 9.633656 9.652735 6.789387 6.442267 7.931179 6.069802 4.547886 2.497746 4.353223 0.000000 C12H13Cl2NO5 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 0 309.0380999999998 AuxInfo=1/0/N:11,12,19,17,18,14,10,20,16,15,13,9,2,1,8,7,4,5,6,3/E:(1,2)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:33ClClOO1O1OO1NCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s8;s3s9;s9;s9;s3s7;s6s13;s6;s1s15;s15;s16;s17;s2s18s19;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5359058 0.1103184 0.1022665 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= 11935 NPrTT= 59797 LenC2= 9754 LenP2D= 30446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.02D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 220 220 220 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1814.19684507924 -1814.26873142666 -0.071886347419 -1812.25450258330 2.014228843357 -1814.44387149783 -2.189368914523 -1814.56531266092 -0.121441163093 -1814.22593193513 0.339380725789 -1814.66708272500 -0.441150789872 -1814.69878419740 -0.031701472393 -1814.70241570689 -0.003631509494 -1814.70264784739 -0.000232140505 -1814.70271575326 -0.000067905862 -1814.70272276416 -0.000007010903 -1814.70300595926 -0.000283195098 -1814.70300063061 0.000005328646 -1814.70300660326 -0.000005972645 -1814.70300688241 -0.000000279155 -1814.70300726799 -0.000000385578 -1814.70300735768 -0.000000089693 -1814.70300736659 -0.000000008903 -1814.70300736679 -0.000000000208 -1814.70300736682 -0.000000000030 -1814.70300736685 -0.000000000027 -1814.70300737 22 1.808144848702e+03 -7.814439938180e+03 2.423468276673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467243. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.60D+02 1.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.82D+02 5.94D+00. 99 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 9.02D-01 1.25D-01. 99 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.16D-04 3.44D-03. 85 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.05D-07 3.42D-05. 14 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.12D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.04D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.473 -11.717 175.200 30.885 2.795 118.233 375.377 -22.481 378.744 98.011 19.740 212.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2524.200S 2017-12-15T02:23:15.000+01:00 -100.71320 -100.71172 -18.84358 -18.82595 -18.81551 -18.81295 -18.79958 -14.21254 -10.06509 -9.99866 -9.99691 -9.99663 -9.98809 -9.98373 -9.97983 -9.94042 -9.93617 -9.93433 -9.92681 -9.91206 -9.19202 -9.19070 -7.01821 -7.01660 -7.00403 -7.00328 -7.00262 -7.00236 -1.12157 -1.04660 -1.00057 -0.97023 -0.96836 -0.83310 -0.80128 -0.79818 -0.76309 -0.72937 -0.69718 -0.68223 -0.65820 -0.65515 -0.64320 -0.58613 -0.56331 -0.54907 -0.51827 -0.51614 -0.49166 -0.48748 -0.47579 -0.46643 -0.45707 -0.45078 -0.44814 -0.43418 -0.42708 -0.42021 -0.41007 -0.40119 -0.39508 -0.38691 -0.38286 -0.37581 -0.37099 -0.36480 -0.35469 -0.34950 -0.34205 -0.34029 -0.32936 -0.31317 -0.30646 -0.29220 -0.28232 -0.28118 -0.27898 -0.27304 -0.26347 -0.25945 -0.25019 -0.24156 -0.21331 -0.13468 -0.09720 -0.06537 -0.05395 -0.04144 -0.00489 0.01391 0.02490 0.05151 0.05939 0.07698 0.08320 0.08900 0.09594 0.10324 0.10823 0.11217 0.11717 0.12903 0.13398 0.13951 0.14103 0.14498 0.15062 0.16208 0.16985 0.17037 0.17366 0.18761 0.18920 0.19920 0.21263 0.21715 0.22728 0.23499 0.23712 0.25166 0.26243 0.27050 0.27589 0.28554 0.29665 0.30822 0.31475 0.31687 0.32160 0.32899 0.33667 0.34043 0.34298 0.34701 0.35091 0.36089 0.36493 0.38385 0.38450 0.39256 0.39385 0.39689 0.40753 0.42974 0.43367 0.44546 0.44666 0.46298 0.47896 0.49644 0.50195 0.50769 0.52430 0.53480 0.54044 0.54455 0.56961 0.58676 0.59055 0.59385 0.61800 0.64081 0.65064 0.66364 0.66632 0.67925 0.69317 0.70251 0.70924 0.71265 0.72293 0.74383 0.74949 0.77501 0.78417 0.80440 0.81752 0.82990 0.83874 0.84997 0.86436 0.86799 0.89475 0.90719 0.93598 0.95532 0.96372 0.96793 0.96946 0.98148 1.01608 1.03626 1.06170 1.07607 1.09607 1.11071 1.12198 1.12665 1.13868 1.16309 1.19182 1.20459 1.21818 1.23639 1.25680 1.30146 1.32910 1.37869 1.42086 1.59258 1.65382 1.69910 1.70465 1.78580 5.86271 5.87323 5.89267 5.89902 5.90404 5.90935 8.75907 8.85094 22.22135 22.35117 22.43575 22.48537 22.53811 22.55019 22.56267 22.60033 22.61167 22.62407 22.66149 22.75243 31.25778 41.44104 41.47842 41.49970 41.53025 41.53266 217.65285 217.76191 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 Cl Cl O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.010582 -0.048717 -0.244866 -0.215844 -0.179463 -0.246640 -0.233165 0.117113 0.277317 -0.361482 -0.679985 -0.711233 0.306441 -0.423530 0.458775 -0.281364 -0.293803 -0.195722 -0.229808 -0.105343 0.247353 0.273317 0.226791 0.242986 0.246667 0.262353 0.221132 0.244495 0.275126 0.234690 0.284679 0.282930 0.259380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O O O N C C C C C C C C C C C C -0.010582 -0.048717 -0.244866 -0.215844 -0.179463 -0.246640 -0.233165 0.117113 0.277317 0.159188 0.036459 0.016747 0.306441 0.086286 0.458775 -0.281364 -0.009124 0.087208 0.029572 -0.105343 0.00000 -4.19908643e-01 -1.69319875e+00 -3.04621058e-02 2.29472516e+02 -1.17167261e+01 1.75200211e+02 3.08852303e+01 2.79548981e+00 1.18233005e+02 -11.6313 -4.4070 -0.0025 -0.0024 -0.0022 0.8423 5.7489 16.8547 25.6075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6955 16.4207 25.5610 45.2498 47.0615 49.7315 68.8792 112.7019 142.6811 164.0142 166.2186 182.4755 200.7104 204.0948 225.6503 251.5032 256.9440 296.8106 316.7641 327.7154 336.4603 361.3524 370.0039 386.9421 396.5020 440.6496 480.1818 501.5417 516.0116 524.9454 549.0153 603.7602 615.7523 674.2645 680.7001 700.4701 724.5579 760.0102 791.3520 807.5132 811.7168 826.3478 862.4805 909.0105 935.7733 944.5346 954.9793 975.6075 999.7928 1004.2355 1024.0183 1030.9201 1086.5314 1145.2872 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1.1005 1.1063 1.1022 1.0889 1.0960 1.0940 0.0001 0.0010 0.0030 0.0141 0.0113 0.0094 0.0204 0.0509 0.1064 0.1305 0.1025 0.0207 0.1384 0.1584 0.0492 0.0786 0.1171 0.2492 0.1874 0.3823 0.3141 0.5884 0.2331 0.7375 0.3021 0.3795 0.4724 0.6217 0.6229 0.7766 0.7423 1.0186 1.5983 1.7718 1.9471 1.2158 2.3780 3.8431 2.6205 0.8206 0.7760 1.7175 0.6075 1.1648 0.6918 0.8737 1.4223 2.9428 0.9715 1.2109 0.9500 2.5547 1.7453 1.3017 1.4912 1.7538 2.2313 7.9178 3.4587 1.7161 1.1979 1.2891 1.6093 1.3750 3.5534 1.7451 1.4564 5.6677 1.9212 2.6674 1.3801 1.3501 1.3406 3.1063 1.3809 1.3559 1.3797 11.0790 11.1905 14.6209 5.4845 5.5296 5.7165 5.7581 6.2327 6.2641 6.2537 6.3164 6.3636 6.3602 6.4105 6.5320 6.5333 0.0519 1.4393 1.1764 1.4359 2.4257 2.6908 0.4011 0.6760 0.1085 1.0538 1.7781 0.2811 2.6915 2.0404 1.7349 0.3887 6.0798 3.5920 4.1730 4.2647 4.1353 6.2448 15.6344 5.0141 3.0954 7.4447 7.4821 2.3006 2.3255 8.4647 12.7301 14.0290 39.7977 28.8745 1.3631 2.3200 4.7588 27.1775 39.6888 50.4758 20.6579 6.5421 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