Gaussian 09 GINC-KIMIK2065 CBGUSER 000135534 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:11,10,12,9,8,7,6,5,4,3,2,1/CRV:8.2,10.1/rA:26OOO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;s1;s4s6;s4s7;s6;s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15908.inp" -scrdir="/scratch/" chk=000135534.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000135534 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 6 7 6 12 5 5 8 9 8 10 9 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4323 1.4302 1.4297 1.4181 1.2349 1.3117 1.4712 1.4693 1.5396 1.5294 1.5318 1.5234 1.0973 1.0989 1.0995 1.0992 1.0979 1.0956 1.0964 1.0952 1.0954 1.0942 1.0957 1.0946 1.0938 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 8 3 1 1 1 2 2 8 1 1 1 9 9 11 4 4 4 6 6 14 4 4 4 7 7 16 6 6 6 18 18 19 7 7 7 21 21 22 2 2 2 24 24 25 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 12 8 9 9 4 2 8 10 8 10 10 9 11 13 11 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.5415 111.2229 113.1369 114.5141 110.7182 109.9155 112.3277 110.2131 107.2047 108.7925 108.4099 109.8524 110.2188 107.5675 109.3684 111.0048 110.3847 108.2227 110.9682 110.2392 109.3013 108.5784 109.7738 107.9238 109.8589 109.9252 110.3911 109.9934 108.9683 107.6697 112.1851 110.7151 111.6133 105.2758 108.175 108.6122 110.3104 111.3498 111.0373 108.5893 106.6411 108.7639 107.3205 111.2107 113.3164 106.6422 107.264 110.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 12 12 12 6 6 6 8 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 8 8 8 1 1 1 11 11 11 13 13 13 1 1 1 9 9 9 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 6 6 6 12 12 12 5 5 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 2 8 10 9 11 13 1 8 10 24 25 26 3 3 6 14 15 6 14 15 7 16 17 7 16 17 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 4 16 17 4 16 17 4 16 17 21 22 23 21 22 23 21 22 23 64.3174 -57.1706 -176.6982 59.1183 -179.7322 -62.4109 57.704 -179.9994 -60.5712 -166.0256 77.69 -47.8009 -81.856 149.9966 174.7805 54.4526 -64.0153 -55.1271 -175.455 66.0771 -174.2299 64.5984 -54.0339 56.4096 -64.7621 176.6056 54.5517 175.8605 -66.3742 -69.0158 52.2929 170.0583 172.4595 -66.2317 51.5336 -49.0056 68.2788 -170.5997 72.4752 -170.2403 -49.1189 -168.7644 -51.4799 69.6415 -57.8001 63.3306 -178.8558 -176.8752 -55.7446 62.0691 63.1231 -175.7463 -57.9326 58.7865 179.426 -59.2167 179.442 -59.9185 61.4388 -59.2778 61.3617 -177.281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4849 LenP2D= 16865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.52D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00282 0.00457 0.00612 0.00935 0.01346 0.01468 0.01750 0.03373 0.03722 0.03881 0.04319 0.04787 0.05072 0.05625 0.05628 0.05663 0.05694 0.05710 0.05889 0.06647 0.08166 0.09015 0.09098 0.09432 0.09718 0.10061 0.10740 0.10954 0.14270 0.14957 0.15710 0.15888 0.15988 0.16001 0.16006 0.16007 0.16031 0.16078 0.16104 0.18283 0.18541 0.21446 0.25144 0.26872 0.28547 0.29300 0.30050 0.30055 0.30691 0.32945 0.33742 0.33797 0.33926 0.33975 0.34061 0.34101 0.34126 0.34184 0.34214 0.34271 0.34288 0.34305 0.34362 0.34401 0.35799 0.38626 0.41189 0.43187 0.44576 0.54699 0.87190 RFO step: Lambda=-3.27517746D-07. 1 2 3 0.00144405 0.00000160 0.00000000 0.00000371 0.00000349 0.00000349 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 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 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 2.79500 2.81796 2.76664 2.77985 2.42988 2.62071 2.77963 2.77195 2.92838 2.89160 2.91769 2.88515 2.09426 2.08523 2.09092 2.09572 2.08504 2.08315 2.08365 2.08531 2.08458 2.08827 2.08707 2.08064 2.09179 2.09111 1.98277 2.01613 2.16952 2.03941 2.07230 2.00582 1.93131 1.93991 1.83511 1.81872 1.98498 1.95668 1.90205 1.85223 1.89148 1.97008 1.90025 1.94544 1.93546 1.87206 1.91663 1.92939 1.90184 1.90826 1.91675 1.91978 1.87629 1.90176 1.94397 1.90522 1.92989 1.92177 1.92365 1.87935 1.90384 1.90459 1.92330 1.93183 1.93220 1.89137 1.88628 1.89770 1.83615 1.94431 1.94316 1.90614 1.92055 1.91209 1.03535 -0.97665 -3.09755 1.03980 -3.11708 -1.02567 1.07500 -3.12167 -0.98590 -2.89622 1.32370 -0.81636 0.04937 3.12277 2.25436 0.14607 -1.92593 -0.81784 -2.92613 1.28506 -2.18814 2.00211 -0.07047 0.88921 -1.20372 3.00688 0.81066 2.88469 -1.30099 -1.27003 0.80400 2.90151 2.85889 -1.35027 0.74724 -1.00272 1.07199 -3.10912 1.11280 -3.09567 -0.99360 -3.11265 -1.03793 1.06415 -0.93999 1.16388 -3.01653 -2.99317 -0.88930 1.21348 1.11996 -3.05935 -0.95658 1.02167 3.11352 -1.06407 3.10391 -1.08743 1.01817 -1.03418 1.05766 -3.11993 0.00016 -0.00002 0.00001 0.00007 -0.00005 0.00029 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00012 0.00005 -0.00011 0.00006 0.00007 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00018 -0.00017 -0.00044 -0.00002 -0.00034 0.00031 -0.00019 -0.00018 0.00015 0.00002 0.00013 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00007 -0.00007 -0.00009 0.00010 -0.00005 0.00001 -0.00005 -0.00030 -0.00010 0.00017 0.00007 0.00019 0.00006 -0.00003 0.00005 0.00005 -0.00012 0.00000 -0.00004 -0.00002 0.00002 0.00014 -0.00028 0.00019 0.00008 0.00003 0.00007 -0.00005 -0.00012 0.00000 -0.00010 0.00010 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00010 -0.00002 0.00003 -0.00004 0.00008 -0.00025 -0.00026 -0.00025 -0.00019 -0.00012 -0.00011 0.00044 0.00016 0.00055 0.00008 0.00007 0.00006 0.00078 -0.00081 -0.00225 -0.00238 -0.00261 -0.00061 -0.00074 -0.00097 0.00160 0.00159 0.00154 0.00007 0.00006 0.00000 0.00060 0.00064 0.00079 0.00071 0.00075 0.00090 0.00040 0.00044 0.00058 0.00165 0.00165 0.00166 0.00156 0.00156 0.00157 0.00197 0.00197 0.00198 0.00033 0.00039 0.00028 0.00031 0.00036 0.00025 0.00036 0.00042 0.00031 -0.00029 -0.00029 -0.00028 -0.00021 -0.00021 -0.00020 -0.00033 -0.00033 -0.00032 0.00052 -0.00002 -0.00003 0.00017 -0.00008 0.00068 0.00008 0.00001 -0.00011 -0.00008 0.00007 0.00002 0.00004 0.00013 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00012 0.00034 0.00023 -0.00059 0.00032 0.00002 0.00038 -0.00015 -0.00024 0.00006 0.00009 -0.00014 0.00010 0.00010 0.00006 -0.00021 0.00008 -0.00012 -0.00017 0.00003 0.00022 -0.00009 0.00022 -0.00021 -0.00017 0.00006 -0.00003 0.00007 0.00011 -0.00005 -0.00020 0.00004 0.00002 0.00003 0.00018 -0.00007 -0.00006 -0.00001 0.00007 0.00004 -0.00003 0.00000 -0.00007 -0.00001 -0.00004 0.00006 0.00006 -0.00001 -0.00015 -0.00036 0.00003 0.00015 0.00002 -0.00004 0.00062 0.00067 0.00060 -0.00092 -0.00096 -0.00091 0.00020 -0.00058 -0.00099 -0.00079 -0.00068 -0.00017 0.00003 0.00014 0.00056 0.00053 0.00058 -0.00017 -0.00020 -0.00015 0.00025 0.00012 -0.00006 -0.00016 -0.00029 -0.00047 -0.00023 -0.00036 -0.00054 0.00108 0.00102 0.00097 0.00144 0.00138 0.00134 0.00148 0.00142 0.00138 0.00021 0.00023 0.00029 0.00014 0.00016 0.00022 0.00038 0.00041 0.00046 0.00004 0.00004 0.00008 0.00012 0.00012 0.00015 -0.00002 -0.00002 0.00001 0.00070 -0.00019 -0.00046 0.00015 -0.00042 0.00099 -0.00011 -0.00017 0.00004 -0.00006 0.00020 0.00000 0.00006 0.00011 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00027 0.00012 -0.00051 0.00025 0.00004 0.00033 -0.00045 -0.00034 0.00023 0.00017 0.00005 0.00016 0.00007 0.00011 -0.00015 -0.00004 -0.00013 -0.00022 0.00001 0.00024 0.00005 -0.00006 -0.00002 -0.00009 0.00010 0.00003 0.00003 -0.00001 -0.00005 -0.00030 0.00013 0.00003 0.00004 0.00022 -0.00011 -0.00009 0.00003 0.00005 0.00003 -0.00001 -0.00001 -0.00001 -0.00010 -0.00006 0.00009 0.00003 0.00006 -0.00040 -0.00061 -0.00022 -0.00005 -0.00010 -0.00015 0.00106 0.00083 0.00115 -0.00084 -0.00089 -0.00085 0.00099 -0.00140 -0.00324 -0.00318 -0.00329 -0.00078 -0.00071 -0.00083 0.00215 0.00212 0.00211 -0.00011 -0.00014 -0.00015 0.00085 0.00076 0.00073 0.00055 0.00046 0.00043 0.00017 0.00007 0.00004 0.00272 0.00266 0.00263 0.00300 0.00294 0.00291 0.00345 0.00339 0.00336 0.00054 0.00062 0.00056 0.00044 0.00052 0.00047 0.00074 0.00082 0.00077 -0.00024 -0.00025 -0.00020 -0.00009 -0.00009 -0.00005 -0.00035 -0.00035 -0.00031 2.79570 2.81777 2.76618 2.78001 2.42946 2.62171 2.77952 2.77178 2.92841 2.89153 2.91789 2.88515 2.09432 2.08535 2.09090 2.09571 2.08506 2.08315 2.08364 2.08531 2.08460 2.08826 2.08708 2.08063 2.09175 2.09111 1.98272 2.01640 2.16964 2.03890 2.07255 2.00586 1.93164 1.93946 1.83477 1.81895 1.98515 1.95673 1.90221 1.85229 1.89159 1.96992 1.90022 1.94532 1.93524 1.87207 1.91687 1.92944 1.90178 1.90823 1.91666 1.91988 1.87632 1.90178 1.94396 1.90517 1.92958 1.92190 1.92368 1.87939 1.90406 1.90448 1.92321 1.93186 1.93225 1.89140 1.88626 1.89769 1.83614 1.94420 1.94309 1.90623 1.92058 1.91216 1.03495 -0.97726 -3.09777 1.03975 -3.11719 -1.02582 1.07606 -3.12084 -0.98475 -2.89707 1.32282 -0.81721 0.05037 3.12137 2.25112 0.14289 -1.92922 -0.81862 -2.92685 1.28423 -2.18599 2.00423 -0.06837 0.88910 -1.20386 3.00673 0.81152 2.88545 -1.30026 -1.26947 0.80446 2.90194 2.85906 -1.35019 0.74728 -1.00000 1.07465 -3.10649 1.11580 -3.09274 -0.99069 -3.10919 -1.03454 1.06751 -0.93945 1.16450 -3.01597 -2.99272 -0.88877 1.21395 1.12070 -3.05853 -0.95581 1.02143 3.11327 -1.06427 3.10382 -1.08752 1.01812 -1.03454 1.05731 -3.12024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000036 0.005875 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.895249e-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 1 1 2 2 3 4 4 4 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 6 7 6 12 5 5 8 9 8 10 9 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4791 1.4912 1.464 1.471 1.2858 1.3868 1.4709 1.4669 1.5496 1.5302 1.544 1.5268 1.1082 1.1035 1.1065 1.109 1.1034 1.1024 1.1026 1.1035 1.1031 1.1051 1.1044 1.101 1.1069 1.1066 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 8 3 1 1 1 2 2 8 1 1 1 9 9 11 4 4 4 6 6 14 4 4 4 7 7 16 6 6 6 18 18 19 7 7 7 21 21 22 2 2 2 24 24 25 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 12 8 9 9 4 2 8 10 8 10 10 9 11 13 11 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.6045 115.5155 124.3043 116.8499 118.7338 114.925 110.656 111.1487 105.144 104.205 113.7312 112.1095 108.9796 106.1248 108.3737 112.877 108.8765 111.4657 110.8937 107.261 109.8147 110.5456 108.9673 109.335 109.8217 109.9953 107.5035 108.9626 111.3813 109.1611 110.5745 110.1092 110.217 107.6788 109.0819 109.125 110.1968 110.6854 110.707 108.3676 108.0756 108.7301 105.2038 111.4006 111.3347 109.214 110.0393 109.5547 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 12 12 12 6 6 6 8 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 8 8 8 1 1 1 11 11 11 13 13 13 1 1 1 9 9 9 13 13 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 6 6 6 12 12 12 5 5 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 2 8 10 9 11 13 1 8 10 24 25 26 3 3 6 14 15 6 14 15 7 16 17 7 16 17 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 4 16 17 4 16 17 4 16 17 21 22 23 21 22 23 21 22 59.321 -55.9579 -177.4765 59.5762 -178.5958 -58.7665 61.5928 -178.8584 -56.4879 -165.9415 75.8426 -46.774 2.8289 178.9216 129.1654 8.3693 -110.3474 -46.8588 -167.6549 73.6283 -125.3714 114.7124 -4.0377 50.948 -68.9682 172.2817 46.4476 165.2805 -74.5412 -72.7671 46.0658 166.2442 163.8025 -77.3646 42.8137 -57.4519 61.4205 -178.1392 63.7585 -177.3691 -56.9288 -178.3415 -59.4691 60.9711 -53.8575 66.6855 -172.8344 -171.4959 -50.9529 69.5271 64.169 -175.288 -54.808 58.5374 178.3914 -60.9668 177.8412 -62.3049 58.3369 -59.2544 60.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:11,10,12,9,8,7,6,5,4,3,2,1/CRV:8.2,10.1/rA:26OOO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;s1;s4s6;s4s7;s6;s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377320 0.000000 4.857115 4.242019 0.000000 2.847900 2.961647 2.085412 0.000000 4.101450 4.111663 1.234902 1.311663 0.000000 1.432331 1.429725 4.134200 2.481087 3.662557 0.000000 1.430167 2.889461 4.476347 2.456427 3.652579 2.380656 0.000000 2.438412 2.415105 2.840951 1.471160 2.324051 1.539612 2.841799 0.000000 2.430196 3.517812 3.362741 1.469260 2.340603 2.856116 1.531753 2.419174 0.000000 2.384662 2.400913 5.245247 3.815657 4.833484 1.529419 3.694840 2.511741 4.213376 0.000000 2.383548 4.256325 5.800575 3.807543 4.853145 3.694723 1.523394 4.230521 2.517903 4.756497 0.000000 2.796005 1.418109 5.635087 4.248023 5.465025 2.350116 3.438303 3.697893 4.493437 2.802521 4.472305 0.000000 2.071307 2.571497 4.512597 2.739594 3.935303 2.653983 1.097289 3.246925 2.172834 4.052719 2.137810 2.993014 0.000000 3.372038 2.591563 2.623748 2.119030 2.583228 2.157759 3.818230 1.098856 3.376147 2.783925 5.266691 3.933611 4.026240 0.000000 2.748377 3.359820 3.372082 2.107722 2.637659 2.173626 3.285876 1.099490 2.711428 2.682865 4.438487 4.506292 3.959114 1.777640 0.000000 2.718940 4.250184 3.859728 2.113726 2.671552 3.272391 2.169326 2.709025 1.099233 4.367180 2.730599 5.194721 3.080156 3.723653 2.536844 0.000000 3.368015 4.268031 3.538248 2.118534 2.604161 3.845206 2.155203 3.377456 1.097895 5.265451 2.764942 5.193329 2.481664 4.214860 3.718027 1.773785 0.000000 2.584941 2.788384 6.207510 4.641272 5.762254 2.192045 3.970170 3.476985 4.810048 1.095650 4.795700 2.615025 4.262227 3.823405 3.659640 4.979383 5.824699 0.000000 2.713845 3.353347 5.470716 4.037884 4.911467 2.174266 4.023258 2.693130 4.332259 1.096381 4.930238 3.844723 4.620597 3.067123 2.396718 4.207216 5.428020 1.742262 0.000000 3.348269 2.598873 5.276830 4.229355 5.103809 2.184638 4.540618 2.852767 4.922735 1.095232 5.730314 3.054112 4.747805 2.683791 3.128046 5.153091 5.940616 1.774425 1.779909 0.000000 2.629874 4.381126 6.623280 4.611573 5.759590 3.978434 2.163144 4.841843 3.471856 4.858831 1.095435 4.239684 2.468928 5.825849 5.110224 3.740559 3.764553 4.652359 5.135499 5.842665 0.000000 3.348921 4.941439 5.960592 4.149211 5.032743 4.535948 2.175270 4.881248 2.779826 5.731469 1.094227 5.213199 2.497299 5.885380 5.141496 3.074592 2.576098 5.827223 5.928787 6.655607 1.778069 0.000000 2.644328 4.851614 6.128605 4.120262 5.053733 3.995682 2.172451 4.396590 2.787882 4.845942 1.095658 5.134314 3.060760 5.486946 4.328391 2.546955 3.157921 4.906122 4.775102 5.884247 1.757235 1.780196 0.000000 3.696148 2.033054 5.930502 4.766349 5.918139 3.268861 4.034129 4.439250 5.058369 3.843398 5.032822 1.094553 3.320599 4.561925 5.360283 5.894710 5.589267 3.678254 4.903813 3.946546 4.757699 5.611677 5.836958 0.000000 3.391159 2.080854 6.252370 4.961814 6.128874 2.769857 4.310974 4.131506 5.314166 2.605584 5.304477 1.093840 4.015332 4.214842 4.820594 5.896691 6.113393 2.218393 3.667095 2.622706 5.015783 6.138492 5.836397 1.755081 0.000000 2.406991 2.106104 6.108020 4.445432 5.738723 2.568508 3.007518 4.021040 4.326091 3.070729 3.728084 1.093904 2.645443 4.511395 4.698221 4.955411 4.992852 2.662189 3.961211 3.633585 3.311693 4.510720 4.396260 1.762201 1.799968 0.000000 1.1821385 0.7981400 0.5887290 -10.01657 -9.96341 -9.94841 -9.93810 -9.93324 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1.33856 1.46000 1.50495 1.66676 1.73510 1.87717 22.43703 22.51242 22.56590 22.59252 22.62134 22.63743 22.65426 31.33995 31.52112 41.48691 41.54903 41.59809 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 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 -18.78601 -18.78070 -18.77310 -14.10794 -14.04486 -10.01657 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0.07902 -0.07036 -0.00219 0.07850 0.07768 -0.09796 0.33164 -0.08096 -0.05170 0.06580 0.19732 0.07832 -0.07436 0.26654 0.13594 0.22267 -0.27754 -0.86107 0.39261 0.24159 -0.70282 0.01183 -0.33529 0.25008 0.08674 0.01546 0.37919 0.03893 0.15833 0.06691 0.12199 0.03183 -0.08413 -0.06401 0.01475 0.01758 0.01221 0.00702 -0.01270 0.00146 -0.00043 0.00064 -0.00240 0.00107 -0.00517 0.00456 0.00007 -0.00027 -0.00084 0.00008 -0.00002 -0.00048 0.00018 0.00025 0.00060 0.00407 -0.00026 -0.00046 -0.00091 0.00519 -0.00948 -0.00378 -0.00339 0.00840 0.00082 -0.00375 0.00490 -0.00547 -0.00826 0.02272 0.02077 -0.02926 0.00919 -0.03054 0.03106 0.05052 0.04301 0.04779 -0.02273 0.01387 0.01725 0.03932 -0.01959 0.02041 -0.01818 -0.04621 0.00879 0.13281 0.09859 0.03014 -0.13055 0.04345 -0.00784 0.00108 0.22802 -0.49842 -0.21682 0.03138 0.48276 -0.28636 0.36123 0.53878 0.56366 -0.31155 0.03443 -0.23302 0.61549 -0.27688 -0.07340 -1.10752 -0.82633 0.30095 -0.74158 0.18816 -0.26414 0.17835 -0.26256 -0.07492 -0.70407 -0.36120 0.10333 -0.12271 0.59504 -0.11502 -0.06533 -0.17980 -0.12294 0.19076 -0.01077 0.13424 0.05375 0.12345 0.00901 -0.08714 -0.15951 0.17479 -0.34878 0.12219 0.56262 0.07253 0.31650 -0.19124 0.16465 -0.34550 -0.06223 -0.39361 0.14029 0.16975 0.41938 0.17619 -0.56948 0.28217 -0.50821 0.59830 -0.41294 0.52660 -0.52755 0.11770 -0.78585 -0.10843 0.62751 -0.43519 -0.24484 -0.08077 0.66234 1.77179 -0.72327 -0.44096 1.30992 0.04703 0.51447 0.27156 0.01829 0.13075 -0.30090 -0.20783 0.30769 -0.00174 -0.08727 -0.10449 -0.25547 -0.32339 -0.02273 -0.08315 -0.14540 -0.04963 0.06355 -0.00051 0.02330 -0.00158 0.00358 -0.01105 -0.02227 0.04889 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85936 0.93814 0.92217 1.23028 0.98152 1.23736 0.40763 0.15361 0.40040 1.13230 0.85938 0.93975 0.91071 1.06614 1.30281 1.08091 0.23133 0.44666 0.26435 1.13267 0.85892 0.99053 0.90938 1.34560 1.00808 0.96635 0.44869 0.24600 0.29383 1.15932 0.83068 0.85293 0.68257 0.91517 0.97273 1.17031 -0.02005 0.10688 0.35030 1.16020 0.82975 0.94706 0.84548 0.96039 0.94630 0.87053 0.10555 0.12035 0.17527 1.17453 0.81387 0.76562 0.38430 0.91562 0.76154 0.79282 0.03274 0.01993 -0.01488 1.17435 0.81405 0.74546 0.50986 0.83272 0.84881 0.90016 0.04942 -0.00603 0.12361 1.17425 0.81408 0.73376 0.64356 0.85696 0.91105 0.89736 0.11049 0.17222 0.15849 1.17427 0.81412 0.73687 0.60184 0.90296 0.80250 0.95974 0.13419 0.07444 0.21062 1.17416 0.81425 0.72415 0.70757 0.92025 0.91718 0.90869 0.20727 0.20377 0.20491 1.17419 0.81428 0.72574 0.69481 0.92758 0.87391 0.93476 0.21511 0.14461 0.22182 1.17424 0.81429 0.74546 0.67099 0.74555 0.97622 0.95814 0.06711 0.19878 0.21737 0.51923 0.24233 0.50976 0.22150 0.51427 0.26361 0.51414 0.26496 0.51420 0.24267 0.51193 0.23812 0.51225 0.25720 0.50993 0.25489 0.51197 0.25206 0.51238 0.27364 0.51196 0.26180 0.51767 0.24410 0.52044 0.25827 0.51557 0.25088 -4.0968 1.6775 -1.2396 4.5972 -82.2965 -67.6718 -71.1374 6.5929 -4.8666 5.6128 -8.5946 6.0301 2.5645 6.5929 -4.8666 5.6128 -41.8217 3.1172 4.2079 2.0286 1.9477 6.2838 4.2156 -1.4879 -1.2132 4.8606 -1518.8937 -944.2773 -335.2723 41.6948 -14.8221 -8.7670 1.8721 -0.6765 -15.9477 -391.5908 -279.7361 -219.8606 10.8869 -0.6371 3.3566 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 0 160.0865 AuxInfo=1/0/N:11,10,12,9,8,7,6,5,4,3,2,1/CRV:8.2,10.1/rA:26OOO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;s1;s4s6;s4s7;s6;s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420480 0.000000 4.847999 3.901806 0.000000 2.824862 2.944308 2.253813 0.000000 4.130197 3.705565 1.285840 1.386822 0.000000 1.479051 1.464043 4.002378 2.488125 3.656799 0.000000 1.491202 2.924937 4.551468 2.464033 3.545259 2.485474 0.000000 2.498557 2.378703 2.758768 1.470918 2.527094 1.549630 2.947779 0.000000 2.470860 3.527733 3.583086 1.466853 2.431563 2.941046 1.543974 2.527799 0.000000 2.389874 2.507584 5.134687 3.829220 4.993203 1.530166 3.769812 2.554934 4.286101 0.000000 2.412319 4.287607 5.967324 3.829521 4.857791 3.774898 1.526755 4.342957 2.558834 4.786685 0.000000 2.964985 1.471035 5.312145 4.301820 5.075551 2.482492 3.557528 3.761297 4.588228 3.005710 4.587524 0.000000 2.119839 2.552898 4.446268 2.739066 3.523393 2.717196 1.108236 3.282568 2.172376 4.103105 2.190325 3.030249 0.000000 3.439628 2.513827 2.280458 2.084334 2.586547 2.195268 3.868087 1.103459 3.417671 2.958168 5.334223 3.933491 3.972219 0.000000 2.862866 3.337747 3.398286 2.119260 3.182684 2.177205 3.479037 1.106468 2.914039 2.665414 4.659675 4.608736 4.072569 1.802880 0.000000 2.761653 4.299023 4.208643 2.119923 3.131795 3.382815 2.174068 2.881612 1.109010 4.466546 2.731177 5.341176 3.084248 3.871962 2.837711 0.000000 3.439449 4.229980 3.713177 2.083890 2.433443 3.912108 2.200769 3.426347 1.103355 5.329194 2.910959 5.239571 2.495069 4.151764 3.879815 1.802928 0.000000 2.612696 2.814614 6.037302 4.640365 5.822998 2.177647 4.040869 3.513181 4.886204 1.102354 4.840624 2.738289 4.282880 3.936014 3.703256 5.104555 5.896620 0.000000 2.639331 3.447184 5.506822 4.046591 5.295532 2.171940 4.031910 2.799199 4.372913 1.102618 4.867860 4.028570 4.616916 3.367761 2.460244 4.273269 5.469715 1.780220 0.000000 3.368408 2.758163 5.054545 4.223465 5.191012 2.173974 4.629150 2.813267 4.976444 1.103500 5.780462 3.311888 4.828703 2.795916 2.952060 5.219685 5.974432 1.796735 1.797431 0.000000 2.639384 4.401506 6.710835 4.624405 5.682714 4.030727 2.170428 4.925161 3.511118 4.853219 1.103114 4.338469 2.528730 5.869811 5.292405 3.746679 3.905367 4.654625 5.026030 5.875342 0.000000 3.393601 4.972368 6.200680 4.213740 4.997725 4.635504 2.178091 5.017987 2.839422 5.783223 1.105063 5.297951 2.545658 5.954472 5.394995 3.087633 2.756705 5.877418 5.897332 6.729252 1.790607 0.000000 2.668050 4.891255 6.336714 4.105609 5.234348 4.069512 2.177886 4.508115 2.808165 4.872171 1.104430 5.290581 3.107564 5.581435 4.558251 2.521961 3.288559 4.984668 4.701018 5.910404 1.786797 1.795756 0.000000 3.828074 2.055657 5.446092 4.738892 5.260388 3.363375 4.085918 4.423062 5.056719 4.045876 5.105631 1.101029 3.297454 4.451525 5.386614 5.945518 5.518590 3.826323 5.083122 4.228822 4.851616 5.638199 5.946985 0.000000 3.578020 2.139520 5.909190 5.030947 5.837870 2.901672 4.456698 4.210095 5.441199 2.856454 5.446985 1.106929 4.069141 4.255917 4.928606 6.089950 6.188334 2.400892 3.920882 2.932195 5.133775 6.250589 6.032167 1.799928 0.000000 2.578993 2.138428 5.902417 4.516048 5.444076 2.685899 3.145086 4.110449 4.448090 3.199461 3.862161 1.106568 2.717081 4.541712 4.847247 5.115666 5.100991 2.724489 4.058171 3.806677 3.423465 4.613678 4.574424 1.808794 1.808243 0.000000 1.0750609 0.8210129 0.5980341 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= 146 146 146 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4850 LenP2D= 16803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.34D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.153409559243 -609.236901003374 -0.083491444130 -609.201649766067 0.035251237307 -609.067927694229 0.133722071839 -609.392396523119 -0.324468828891 -609.407940042432 -0.015543519312 -609.412270948324 -0.004330905893 -609.412337615599 -0.000066667275 -609.412343295738 -0.000005680139 -609.412343884696 -0.000000588959 -609.412262463870 0.000081420826 -609.412262531250 -0.000000067380 -609.412262435587 0.000000095663 -609.412262653420 -0.000000217833 -609.412262671731 -0.000000018311 -609.412262672153 -0.000000000422 -609.412262672193 -0.000000000040 -609.412262672204 -0.000000000011 -609.412262672195 0.000000000009 -609.412262672 19 6.077593875939e+02 -3.036161978402e+03 1.013664938699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61181987e+00 6.59977154e-01 -4.87701384e-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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020916307 0.001717697 -0.016209766 0.026076814 0.003107373 0.011860245 0.042811786 -0.067519793 0.015616447 -0.096778870 0.027395486 -0.004431429 0.072121162 0.046982335 -0.003167272 0.004373221 -0.025113626 -0.025518482 0.010866036 0.022296883 0.009775434 -0.013500578 -0.021998741 0.015850723 0.003762219 0.007669992 -0.003432444 -0.002132484 0.004978196 -0.014840498 -0.003465284 -0.000293699 -0.003971712 -0.022364738 -0.005921968 0.023584190 0.003434926 -0.004848992 0.007542341 0.001188470 -0.000827089 0.003100717 -0.002533129 0.003653452 -0.007223530 -0.001457904 0.005209987 -0.008806444 0.003772156 -0.001498640 0.002700244 -0.003419807 0.002563003 0.002981552 0.002837786 0.000522143 -0.005170869 0.003056348 -0.003974855 0.002519415 -0.004975057 -0.000210157 0.003004579 0.003219625 0.003600418 0.003975097 0.002143679 0.001363234 -0.005878877 0.002498762 -0.001285922 0.006136515 -0.007624690 -0.003845752 -0.004734836 -0.002994143 0.006279035 -0.005261341 0.096778870 0.019883734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.479699997201 -609.479719867815 -0.000019870613 -609.479709149611 0.000010718203 -609.479720289200 -0.000011139588 -609.479720822417 -0.000000533218 -609.479720835777 -0.000000013359 -609.479720837425 -0.000000001649 -609.479720837571 -0.000000000146 -609.479720837593 -0.000000000022 -609.479720838 9 6.067423941691e+02 -3.010898931327e+03 1.001909345641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 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 -18.777328 -18.774632 -18.766767 -14.101969 -14.063998 -10.017387 -9.965074 -9.948183 -9.943120 -9.941724 -9.900783 -9.900246 -1.030759 -0.976204 -0.917506 -0.875205 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2.439750 2.220513 2.146895 1.910081 2.564871 2.063294 2.468099 2.105171 2.126584 1.926286 2.048065 1.922504 2.100954 2.262612 2.297146 2.357586 2.357061 2.401628 2.554933 2.362674 2.687585 2.671514 2.864320 2.801379 3.008365 3.001209 2.747963 2.751389 2.736535 2.973998 2.847905 2.784903 2.615243 2.701243 2.703254 2.642891 2.637267 2.795327 2.908396 2.766458 2.819132 2.727138 2.756192 2.912829 2.944615 2.758538 3.609795 2.951391 3.452776 3.425248 4.847190 5.332567 5.419543 57.411123 57.404244 57.403804 57.386929 57.386109 57.385818 57.396270 80.089471 80.061111 105.849167 105.842241 105.845422 6.067423941691D+02 PT1499S 2017-07-10T01:34:17.000+02:00 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.262776 -0.234351 -0.200031 -0.020837 0.039122 0.353905 0.007598 -0.472214 -0.411542 -0.782207 -0.726801 -0.568148 0.238447 0.268741 0.222117 0.220905 0.243128 0.249946 0.230554 0.235183 0.235973 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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 -18.77733 -18.77463 -18.76677 -14.10197 -14.06400 -10.01739 -9.96507 -9.94818 -9.94312 -9.94172 -9.90078 -9.90025 -1.03076 -0.97620 -0.91751 -0.87521 -0.74520 -0.70476 -0.66741 -0.65594 -0.63398 -0.56056 -0.54746 -0.50813 -0.47224 -0.46316 -0.45359 -0.43671 -0.42258 -0.40564 -0.39348 -0.38598 -0.37175 -0.36681 -0.36325 -0.35717 -0.35313 -0.34562 -0.33403 -0.33013 -0.31011 -0.30347 -0.26525 -0.24383 -0.22509 -0.21352 -0.17940 -0.08272 0.04548 0.04776 0.07013 0.07557 0.09442 0.10211 0.10553 0.11219 0.11655 0.11928 0.12929 0.13300 0.14331 0.14465 0.15784 0.16764 0.17129 0.17768 0.18339 0.18646 0.19664 0.20279 0.20839 0.21310 0.22950 0.23696 0.24520 0.26914 0.27727 0.28515 0.29248 0.29978 0.31979 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0.41522 1.13239 0.85933 0.94274 0.92653 1.06694 1.30781 1.03632 0.28377 0.46702 0.25795 1.13272 0.85895 0.98711 0.92991 1.19929 0.95784 1.14427 0.42974 0.21660 0.42289 1.15940 0.83082 0.84624 0.67647 0.98829 0.96731 1.06194 0.17511 0.10002 0.25992 1.16051 0.82961 0.96243 0.84434 0.84978 0.99541 0.83906 0.17251 0.07077 0.22023 1.17465 0.81387 0.76830 0.40604 0.90836 0.74251 0.77357 0.02223 0.02329 -0.01901 1.17446 0.81404 0.74677 0.52540 0.82590 0.83283 0.88197 0.03174 -0.00672 0.13295 1.17424 0.81416 0.73118 0.64744 0.84613 0.90434 0.91505 0.06745 0.15058 0.19176 1.17429 0.81421 0.73653 0.61807 0.90628 0.78308 0.96385 0.10417 0.07296 0.20505 1.17419 0.81429 0.72448 0.71105 0.91384 0.91767 0.90325 0.19805 0.20249 0.19322 1.17421 0.81431 0.72487 0.70480 0.92234 0.87190 0.92911 0.21112 0.14732 0.21983 1.17435 0.81431 0.74619 0.68070 0.74621 0.96513 0.92291 0.08518 0.19871 0.19871 0.51409 0.24943 0.49933 0.22112 0.50937 0.25669 0.50996 0.27297 0.50746 0.24922 0.50914 0.24910 0.50803 0.25734 0.50683 0.26594 0.50821 0.25588 0.50786 0.28027 0.50834 0.26819 0.51325 0.24987 0.51399 0.26744 0.51067 0.26078 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.300249 -0.280800 -0.279303 -0.065511 0.055349 0.386174 0.040668 -0.442328 -0.378489 -0.752510 -0.719818 -0.532383 0.236477 0.279545 0.233938 0.217065 0.243316 0.241759 0.234634 0.227233 0.235912 0.211863 0.223466 0.236876 0.218565 0.228552 0.00000 -1.69200633e+00 8.50484088e-01 -6.45419857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3007 2.1617 -1.6405 5.0853 -81.6981 -68.7787 -70.2909 8.9313 -8.2241 4.5255 -8.1088 4.8105 3.2983 8.9313 -8.2241 4.5255 -29.5911 10.2235 0.6669 -1.5160 6.5773 -5.4568 2.0936 -2.6713 -3.1793 3.9934 -1384.7974 -1009.3718 -386.1066 71.3026 -92.0122 22.0704 15.2929 -44.3372 -4.7269 -397.9265 -284.6752 -237.6822 11.4843 -18.8024 12.4251 0 -609.4797208 9.346E-9 6.785E-5 -6.028725,3.5764944,2.4522306,6.640186,-6.1144112,3.3646333 C01 [X(C7H14N2O3)] -1.6920063 0.8504841 -0.6454199 @ -0.000041974 0.000176329 -0.000043014 0.000034539 0.000031034 -0.000044727 0.000012673 0.000058617 0.000001014 -0.000280053 0.000027306 -0.000230230 0.000218636 -0.000080364 0.000161409 0.000079941 -0.000198600 0.000116200 -0.000039660 -0.000083759 -0.000014053 -0.000059413 0.000068023 -0.000068822 0.000056944 0.000059229 0.000020801 0.000005821 0.000008499 -0.000014774 0.000025597 0.000014298 0.000017699 -0.000054384 -0.000039822 0.000060137 -0.000012171 0.000007920 0.000018192 0.000012379 -0.000038184 -0.000010983 0.000008100 -0.000027830 -0.000004267 -0.000005422 0.000010696 0.000012458 0.000011788 -0.000000182 -0.000013087 0.000009880 0.000022620 0.000006143 -0.000004460 -0.000008112 -0.000001042 0.000004390 0.000012513 -0.000007895 -0.000006686 -0.000008271 0.000009738 -0.000001802 -0.000008046 0.000003336 -0.000013765 0.000006122 0.000007139 0.000012706 -0.000012860 -0.000001538 0.000013434 0.000009566 0.000006938 0.000012961 -0.000006742 0.000013228 160.0865 AuxInfo=1/0/N:11,10,12,9,8,7,6,5,4,3,2,1/CRV:8.2,10.1/rA:26OOO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;s1;s4s6;s4s7;s6;s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000135534 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,10,12,9,8,7,6,5,4,3,2,1/CRV:8.2,10.1/rA:26OOO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;s1;s4s6;s4s7;s6;s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16555.inp" -scrdir="/scratch/" chk=000135534-Freq.chk nprocshared=4 mem=3GB #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 000135534 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 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000418 0.000115 0.025183 0.009266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.535811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.7674633607 148 344 148 47 47 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 26 26 26 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 0 160.0865 AuxInfo=1/0/N:11,10,12,9,8,7,6,5,4,3,2,1/CRV:8.2,10.1/rA:26OOO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;s1;s4s6;s4s7;s6;s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420481 0.000000 4.847999 3.901806 0.000000 2.824861 2.944308 2.253813 0.000000 4.130197 3.705566 1.285840 1.386822 0.000000 1.479051 1.464044 4.002378 2.488125 3.656799 0.000000 1.491202 2.924938 4.551468 2.464032 3.545259 2.485474 0.000000 2.498557 2.378703 2.758767 1.470918 2.527094 1.549629 2.947779 0.000000 2.470859 3.527732 3.583085 1.466852 2.431563 2.941046 1.543973 2.527799 0.000000 2.389875 2.507585 5.134687 3.829221 4.993204 1.530167 3.769813 2.554934 4.286101 0.000000 2.412319 4.287607 5.967324 3.829521 4.857791 3.774898 1.526755 4.342957 2.558834 4.786685 0.000000 2.964985 1.471035 5.312144 4.301820 5.075552 2.482492 3.557529 3.761297 4.588228 3.005711 4.587524 0.000000 2.119839 2.552898 4.446268 2.739066 3.523393 2.717196 1.108236 3.282568 2.172375 4.103105 2.190326 3.030250 0.000000 3.439628 2.513827 2.280458 2.084334 2.586547 2.195267 3.868087 1.103458 3.417671 2.958168 5.334222 3.933491 3.972219 0.000000 2.862865 3.337747 3.398286 2.119260 3.182684 2.177205 3.479036 1.106468 2.914039 2.665415 4.659675 4.608736 4.072569 1.802880 0.000000 2.761653 4.299024 4.208643 2.119923 3.131795 3.382815 2.174068 2.881612 1.109011 4.466547 2.731177 5.341177 3.084249 3.871962 2.837711 0.000000 3.439449 4.229980 3.713177 2.083890 2.433443 3.912108 2.200769 3.426348 1.103356 5.329195 2.910959 5.239571 2.495069 4.151764 3.879815 1.802929 0.000000 2.612696 2.814614 6.037301 4.640365 5.822998 2.177647 4.040868 3.513181 4.886203 1.102354 4.840623 2.738289 4.282880 3.936013 3.703256 5.104554 5.896620 0.000000 2.639331 3.447184 5.506821 4.046590 5.295532 2.171939 4.031910 2.799198 4.372912 1.102617 4.867859 4.028570 4.616916 3.367760 2.460244 4.273269 5.469715 1.780220 0.000000 3.368408 2.758163 5.054544 4.223464 5.191012 2.173973 4.629149 2.813266 4.976444 1.103500 5.780461 3.311888 4.828702 2.795915 2.952059 5.219684 5.974431 1.796736 1.797431 0.000000 2.639384 4.401506 6.710834 4.624404 5.682714 4.030727 2.170428 4.925161 3.511117 4.853219 1.103113 4.338469 2.528730 5.869810 5.292404 3.746679 3.905366 4.654624 5.026029 5.875341 0.000000 3.393601 4.972368 6.200680 4.213740 4.997725 4.635505 2.178091 5.017988 2.839421 5.783223 1.105064 5.297951 2.545658 5.954471 5.394994 3.087633 2.756704 5.877418 5.897331 6.729251 1.790607 0.000000 2.668049 4.891255 6.336714 4.105608 5.234347 4.069512 2.177885 4.508114 2.808164 4.872172 1.104429 5.290581 3.107564 5.581435 4.558250 2.521960 3.288559 4.984668 4.701017 5.910403 1.786796 1.795755 0.000000 3.828074 2.055656 5.446091 4.738891 5.260388 3.363375 4.085918 4.423061 5.056718 4.045876 5.105630 1.101029 3.297453 4.451524 5.386614 5.945518 5.518589 3.826322 5.083121 4.228821 4.851616 5.638198 5.946984 0.000000 3.578021 2.139521 5.909190 5.030948 5.837871 2.901673 4.456699 4.210095 5.441198 2.856454 5.446985 1.106929 4.069142 4.255916 4.928606 6.089950 6.188335 2.400891 3.920882 2.932194 5.133775 6.250589 6.032167 1.799928 0.000000 2.578994 2.138429 5.902417 4.516048 5.444077 2.685900 3.145086 4.110449 4.448089 3.199462 3.862161 1.106569 2.717081 4.541712 4.847247 5.115667 5.100991 2.724489 4.058171 3.806677 3.423465 4.613678 4.574424 1.808795 1.808244 0.000000 C7H14N2O3 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 0 160.0865 AuxInfo=1/0/N:11,10,12,9,8,7,6,5,4,3,2,1/CRV:8.2,10.1/rA:26OOO1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s1s2;s1;s4s6;s4s7;s6;s7;s2;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0750608 0.8210130 0.5980341 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= 5050 NPrTT= 25494 LenC2= 4850 LenP2D= 16803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.34D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.203288682339 -609.254992141610 -0.051703459271 -609.215483880445 0.039508261165 -608.996954286212 0.218529594233 -608.996883190466 0.000071095746 -608.868199559451 0.128683631015 -609.221634700958 -0.353435141508 -609.169396053089 0.052238647869 -609.475681582091 -0.306285529002 -609.478864022578 -0.003182440487 -609.479739809706 -0.000875787127 -609.479755735891 -0.000015926185 -609.479760630809 -0.000004894918 -609.479761250054 -0.000000619246 -609.479761299321 -0.000000049266 -609.479761304012 -0.000000004692 -609.479761304249 -0.000000000237 -609.479761304314 -0.000000000065 -609.479761304315 -0.000000000001 -609.479761304 19 6.067422715246e+02 -3.010898766393e+03 1.001909270204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.85D+02 9.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 1.49D+02 3.17D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 4.92D-01 7.38D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 2.40D-04 2.21D-03. 43 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 2.86D-08 2.20D-05. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 2.05D-12 1.41D-07. 1 vectors produced by pass 6 Test12= 5.86D-15 1.23D-09 XBig12= 3.94D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.058 -6.363 108.010 6.053 0.324 86.287 199.366 -38.091 184.737 31.208 -12.724 148.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1014.100S 2017-07-10T01:38:53.000+02:00 -18.77734 -18.77461 -18.76677 -14.10198 -14.06401 -10.01739 -9.96507 -9.94819 -9.94313 -9.94171 -9.90078 -9.90024 -1.03076 -0.97621 -0.91750 -0.87521 -0.74520 -0.70476 -0.66741 -0.65595 -0.63398 -0.56056 -0.54746 -0.50813 -0.47224 -0.46316 -0.45360 -0.43671 -0.42258 -0.40564 -0.39347 -0.38598 -0.37175 -0.36681 -0.36325 -0.35717 -0.35314 -0.34562 -0.33403 -0.33013 -0.31011 -0.30347 -0.26525 -0.24383 -0.22508 -0.21353 -0.17940 -0.08272 0.04548 0.04776 0.07013 0.07557 0.09442 0.10211 0.10553 0.11219 0.11654 0.11928 0.12928 0.13300 0.14330 0.14466 0.15784 0.16764 0.17129 0.17769 0.18339 0.18646 0.19664 0.20278 0.20839 0.21310 0.22949 0.23696 0.24521 0.26914 0.27726 0.28515 0.29249 0.29978 0.31980 0.32679 0.34575 0.35240 0.35857 0.36924 0.37645 0.39633 0.40700 0.42179 0.44439 0.46976 0.47845 0.49659 0.51705 0.53788 0.55359 0.62335 0.64352 0.68548 0.71429 0.72823 0.74125 0.77316 0.81392 0.83090 0.84351 0.86970 0.89071 0.91005 0.91876 0.93755 0.96834 0.99887 1.01722 1.04079 1.05070 1.06181 1.07903 1.09019 1.09737 1.11181 1.12644 1.12765 1.15046 1.18124 1.19000 1.21500 1.25561 1.29614 1.31445 1.44980 1.48034 1.61534 1.71474 1.83523 22.41063 22.49293 22.55327 22.58225 22.61341 22.62904 22.64903 31.31084 31.46530 41.48780 41.53662 41.58031 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 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.300165 -0.280744 -0.279282 -0.065490 0.055331 0.386011 0.040599 -0.442359 -0.378446 -0.752572 -0.719717 -0.532354 0.236506 0.279590 0.233951 0.217041 0.243317 0.241769 0.234649 0.227245 0.235899 0.211827 0.223437 0.236866 0.218547 0.228544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.300165 -0.280744 -0.279282 -0.065490 0.055331 0.386011 0.277105 0.071182 0.081912 -0.048909 -0.048555 0.151604 0.00000 -1.79567567e+00 7.22529553e-01 -5.05690316e-01 1.11058490e+02 -6.36327490e+00 1.08009856e+02 6.05255089e+00 3.23717003e-01 8.62865107e+01 -8.6746 -0.0008 -0.0003 0.0004 5.3452 12.0260 55.4008 94.9029 101.4359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.3899 94.9000 101.4286 143.0712 175.3831 197.1705 212.4257 225.5238 245.2911 270.3079 293.7783 326.3021 329.3044 354.8220 395.7276 420.9428 436.4390 481.0848 550.8726 596.6900 692.2883 733.8051 762.6754 825.0958 850.9787 907.0478 914.6042 934.4690 949.1569 998.1715 1012.8525 1063.5014 1110.1063 1116.4003 1134.3272 1144.2195 1150.2333 1162.0508 1199.0625 1226.5772 1260.9960 1288.3015 1318.2196 1323.5942 1337.6880 1351.7817 1369.2390 1386.1134 1393.4120 1426.0614 1441.2570 1446.3865 1457.9397 1462.0015 1464.3039 1475.9815 1478.6245 1487.5444 2965.1238 2973.4579 2992.8040 2999.4085 3002.2252 3005.5688 3055.0632 3078.1629 3080.5385 3091.2503 3100.1404 3107.7075 3109.2396 3112.4635 6.1298 3.4968 2.9655 2.1133 1.1264 1.2988 2.0851 1.5824 2.5563 2.1710 2.6973 5.1002 3.2804 5.0112 2.6580 5.4806 3.0105 2.7010 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