Gaussian 09 GINC-KIMIK2069 CBGUSER 000256313 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:12,13,19,18,16,17,14,15,10,9,8,11,5,4,7,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5;s4s7;s5s6;s5;s10;s3;s3;s11;s11;s14;s15s16;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14356.inp" -scrdir="/scratch/" chk=000256313.chk nprocshared=4 mem=3GB #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 000256313 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 18 7 19 4 12 13 6 8 7 9 10 9 8 20 21 11 22 14 15 23 24 25 26 27 28 16 29 17 30 17 31 32 33 34 35 36 37 38 1.3968 1.4542 1.3775 1.4462 1.4292 1.4902 1.4923 1.4307 1.3995 1.4047 1.4093 1.4669 1.3892 1.4113 1.0887 1.0927 1.3408 1.0949 1.4894 1.4883 1.101 1.1027 1.1035 1.1096 1.1009 1.1001 1.3553 1.0722 1.3551 1.0739 1.4815 1.0742 1.0739 1.095 1.0945 1.0924 1.0944 1.0931 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 7 4 4 12 3 3 6 7 7 9 1 1 4 2 2 5 4 4 7 5 5 6 5 5 11 10 10 14 3 3 3 23 23 24 3 3 3 26 26 27 11 11 16 11 11 17 14 14 17 15 15 16 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 12 13 13 6 8 8 9 10 10 4 9 9 5 8 8 7 20 20 6 21 21 11 22 22 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.304 119.8388 115.9296 114.4212 111.0973 119.8486 123.0602 116.8208 117.0962 124.6123 118.2533 121.9468 116.0893 121.837 127.9534 110.0266 122.0119 120.9274 121.9092 117.1619 121.2661 119.8073 118.9215 124.3631 114.7168 120.8795 126.4026 128.4689 105.1263 114.4542 108.7009 109.4554 108.2423 108.7212 107.0057 110.0018 108.8725 113.59 107.3974 107.9115 108.8816 108.3783 122.87 128.7503 108.4751 122.3658 129.1585 109.0515 128.2944 122.6541 108.9686 128.3488 122.6826 110.2367 102.2196 109.7207 111.5377 111.3622 111.3994 111.1843 109.6483 101.6813 112.0922 110.8958 110.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 18 18 6 6 6 19 19 7 7 7 12 12 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 8 8 3 3 6 6 9 9 10 10 7 7 10 10 7 7 9 9 1 1 4 4 2 2 5 5 5 5 22 22 10 10 15 15 10 10 14 14 11 11 29 29 11 11 30 30 14 14 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 6 6 18 18 18 7 7 19 19 19 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 9 33 34 35 5 8 36 37 38 6 8 6 8 23 24 25 23 24 25 26 27 28 26 27 28 1 9 1 9 7 20 7 20 2 8 2 8 6 21 6 21 11 22 11 22 5 21 5 21 4 20 4 20 14 15 14 15 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 80.5325 -103.4934 -60.5848 -179.2816 62.4101 14.0379 -166.9879 47.1551 -77.3629 165.2372 -171.4319 2.4012 57.2418 -128.925 -66.4322 172.4373 55.8836 66.4377 -54.6927 -171.2465 -46.3404 -163.7727 74.7299 -179.9642 62.6035 -58.8939 -9.0999 175.1565 176.6902 0.9466 -174.5441 5.9224 -0.5371 179.9295 -178.8167 2.3199 3.4773 -175.3861 -1.8979 178.9382 175.9588 -3.2051 -118.8608 63.4473 63.4576 -114.2342 -175.6827 3.4885 0.2962 179.4674 179.8273 -0.6178 -1.1266 178.4283 -177.6719 2.9501 -0.1149 -179.493 -179.6052 0.7824 -0.1096 -179.7221 179.5275 -0.2311 0.0461 -179.7126 0.1289 -179.8251 179.7115 -0.2425 0.0288 -179.9764 179.7658 -0.2394 -0.1019 179.9029 179.8552 -0.1399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10361 LenP2D= 33306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.86D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00315 0.00503 0.00693 0.00967 0.01073 0.01223 0.01300 0.01399 0.01492 0.01723 0.01786 0.01814 0.01869 0.01925 0.01959 0.01991 0.02054 0.02074 0.02183 0.02223 0.02300 0.02501 0.02756 0.02926 0.03508 0.03874 0.06895 0.07126 0.07304 0.07387 0.10058 0.10401 0.10559 0.10718 0.13883 0.15405 0.15801 0.15918 0.15927 0.15976 0.15985 0.15998 0.15999 0.16003 0.16005 0.16012 0.16021 0.16068 0.16078 0.16266 0.16331 0.16918 0.18530 0.19855 0.22061 0.22253 0.23013 0.23117 0.23552 0.23736 0.23958 0.24633 0.25006 0.25367 0.26668 0.28802 0.29415 0.31840 0.32549 0.32723 0.32996 0.33268 0.33391 0.33404 0.33550 0.33594 0.33650 0.33929 0.34031 0.34194 0.34301 0.34320 0.34351 0.34517 0.34672 0.34873 0.35217 0.36544 0.36636 0.36725 0.36931 0.37155 0.38328 0.38735 0.40914 0.41116 0.41627 0.42556 0.44831 0.44894 0.46206 0.46521 0.49209 0.51098 0.52624 0.54793 0.57218 RFO step: Lambda=-8.07925233D-08. 1 2 0.00090382 0.00000031 0.00000023 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.69222 2.79517 2.68379 2.79113 2.66068 2.78017 2.79941 2.72762 2.69651 2.70675 2.69758 2.75369 2.64388 2.65281 2.06488 2.06443 2.62125 2.07948 2.79941 2.79300 2.10352 2.08593 2.08504 2.07709 2.08913 2.10058 2.61352 2.06457 2.61937 2.05979 2.79387 2.06422 2.06563 2.09141 2.08037 2.09126 2.09169 2.08009 2.09329 1.97871 1.99851 2.07228 2.10428 1.98576 2.13875 2.11576 2.02835 2.02094 2.08581 2.17538 2.12320 2.04151 2.11819 2.10157 2.04650 2.13358 2.12466 2.11171 2.04562 2.13863 2.10103 2.04283 2.27603 1.97979 2.02735 2.13809 2.28962 1.85530 1.97248 1.89517 1.93030 1.88224 1.89385 1.88747 1.92070 1.91566 1.93548 1.90459 1.89744 1.88940 1.89147 2.16644 2.22500 1.88217 2.20057 2.19861 1.89098 2.21105 2.18114 1.90472 2.20038 2.17793 1.93773 1.84478 1.92359 1.92485 1.91332 1.91871 1.94166 1.84442 1.92872 1.91956 1.90936 1.91940 1.30908 -1.85810 -1.05985 3.13603 1.06359 1.40436 -1.79540 -1.02838 -3.11123 1.09620 -2.92995 0.18356 0.75156 -2.41812 -1.29254 2.90307 0.83463 1.34419 -0.74338 -2.81182 -0.54622 -2.64254 1.55386 3.11041 1.01410 -1.07269 0.01430 -3.10059 -3.10052 0.06777 3.12155 0.03386 -0.04643 -3.13412 3.11500 0.03454 0.02058 -3.05987 -0.01273 -3.11285 3.07896 -0.02116 -2.82548 0.32145 0.36774 -2.76851 3.12764 -0.05412 -0.03945 3.06198 -3.08656 0.00309 -0.00427 3.08537 -3.05372 0.11107 0.08242 -3.03598 -3.13522 0.02986 -0.01182 -3.12992 3.12441 0.04485 0.00320 -3.07636 0.01549 -3.13106 3.13258 -0.01397 0.00604 -3.11742 3.08569 -0.03777 -0.01377 3.10998 3.13267 -0.02676 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00099 0.00015 0.00059 -0.00023 -0.00023 -0.00019 0.00013 0.00013 0.00017 -0.00012 -0.00017 -0.00021 -0.00056 -0.00061 -0.00065 0.00014 0.00012 -0.00028 -0.00030 -0.00008 0.00026 0.00033 0.00067 -0.00031 -0.00032 -0.00064 -0.00065 0.00036 0.00022 0.00071 0.00057 -0.00017 -0.00027 -0.00053 -0.00062 -0.00007 0.00007 -0.00005 0.00008 -0.00003 -0.00035 -0.00002 -0.00034 -0.00025 -0.00027 -0.00015 -0.00017 -0.00040 0.00004 -0.00038 0.00006 -0.00025 0.00005 -0.00027 0.00003 0.00084 0.00028 0.00039 -0.00017 0.00077 0.00017 0.00049 -0.00012 -0.00103 -0.00044 -0.00049 0.00011 2.69227 2.79520 2.68391 2.79105 2.66069 2.78020 2.79937 2.72763 2.69647 2.70677 2.69758 2.75371 2.64384 2.65280 2.06489 2.06444 2.62122 2.07945 2.79947 2.79296 2.10351 2.08594 2.08500 2.07710 2.08912 2.10058 2.61347 2.06456 2.61936 2.05978 2.79389 2.06422 2.06562 2.09141 2.08036 2.09125 2.09171 2.08008 2.09330 1.97864 1.99842 2.07249 2.10426 1.98575 2.13868 2.11590 2.02830 2.02086 2.08600 2.17528 2.12317 2.04151 2.11822 2.10150 2.04654 2.13362 2.12470 2.11170 2.04558 2.13867 2.10103 2.04278 2.27598 1.97981 2.02738 2.13798 2.28977 1.85526 1.97248 1.89517 1.93029 1.88224 1.89388 1.88744 1.92067 1.91565 1.93549 1.90465 1.89738 1.88943 1.89149 2.16639 2.22502 1.88219 2.20062 2.19852 1.89096 2.21106 2.18115 1.90473 2.20036 2.17796 1.93774 1.84478 1.92358 1.92485 1.91330 1.91872 1.94161 1.84439 1.92879 1.91964 1.90932 1.91936 1.30927 -1.85789 -1.05993 3.13594 1.06350 1.40542 -1.79432 -1.02861 -3.11151 1.09595 -2.92940 0.18455 0.75171 -2.41752 -1.29277 2.90284 0.83444 1.34432 -0.74325 -2.81165 -0.54635 -2.64271 1.55365 3.10985 1.01349 -1.07334 0.01444 -3.10047 -3.10080 0.06747 3.12148 0.03412 -0.04609 -3.13345 3.11468 0.03422 0.01994 -3.06052 -0.01237 -3.11263 3.07968 -0.02059 -2.82565 0.32118 0.36721 -2.76914 3.12757 -0.05405 -0.03950 3.06206 -3.08658 0.00274 -0.00430 3.08503 -3.05397 0.11080 0.08227 -3.03615 -3.13562 0.02989 -0.01220 -3.12987 3.12417 0.04490 0.00294 -3.07633 0.01633 -3.13077 3.13296 -0.01414 0.00681 -3.11726 3.08618 -0.03789 -0.01480 3.10955 3.13218 -0.02665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.003114 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 18 7 19 4 12 13 6 8 7 9 10 9 8 20 21 11 22 14 15 23 24 25 26 27 28 16 29 17 30 17 31 32 33 34 35 36 37 38 1.4247 1.4791 1.4202 1.477 1.408 1.4712 1.4814 1.4434 1.4269 1.4324 1.4275 1.4572 1.3991 1.4038 1.0927 1.0924 1.3871 1.1004 1.4814 1.478 1.1131 1.1038 1.1034 1.0992 1.1055 1.1116 1.383 1.0925 1.3861 1.09 1.4785 1.0923 1.0931 1.1067 1.1009 1.1066 1.1069 1.1007 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 7 4 4 12 3 3 6 7 7 9 1 1 4 2 2 5 4 4 7 5 5 6 5 5 11 10 10 14 3 3 3 23 23 24 3 3 3 26 26 27 11 11 16 11 11 17 14 14 17 15 15 16 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 12 13 13 6 8 8 9 10 10 4 9 9 5 8 8 7 20 20 6 21 21 11 22 22 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.3719 114.5064 118.7331 120.5661 113.7754 122.5415 121.2243 116.216 115.7911 119.5084 124.6398 121.6503 116.9697 121.3634 120.4111 117.2556 122.2454 121.7342 120.992 117.2056 122.5344 120.38 117.0453 130.4071 113.4337 116.1586 122.5034 131.1858 106.3006 113.0146 108.5853 110.5981 107.8442 108.5095 108.1441 110.0481 109.759 110.8947 109.1248 108.7154 108.2545 108.3734 124.1279 127.4831 107.8405 126.0836 125.9711 108.3454 126.6839 124.9701 109.1327 126.0725 124.7861 111.0236 105.6983 110.2134 110.2858 109.6251 109.9341 111.2487 105.6776 110.5073 109.9829 109.3981 109.9736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 18 18 6 6 6 19 19 7 7 7 12 12 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 8 8 3 3 6 6 9 9 10 10 7 7 10 10 7 7 9 9 1 1 4 4 2 2 5 5 5 5 22 22 10 10 15 15 10 10 14 14 11 11 29 29 11 11 30 30 14 14 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 6 6 18 18 18 7 7 19 19 19 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 9 33 34 35 5 8 36 37 38 6 8 6 8 23 24 25 23 24 25 26 27 28 26 27 28 1 9 1 9 7 20 7 20 2 8 2 8 6 21 6 21 11 22 11 22 5 21 5 21 4 20 4 20 14 15 14 15 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 75.0045 -106.4611 -60.7252 179.6815 60.939 80.4637 -102.8688 -58.9218 -178.2605 62.8077 -167.8739 10.517 43.0613 -138.5478 -74.0572 166.3338 47.821 77.0165 -42.5924 -161.1052 -31.2963 -151.4063 89.0297 178.2136 58.1036 -61.4604 0.8195 -177.6508 -177.6468 3.883 178.8519 1.94 -2.6601 -179.572 178.4763 1.9792 1.1792 -175.3179 -0.7292 -178.3533 176.4115 -1.2125 -161.8882 18.4177 21.0701 -158.624 179.2007 -3.1006 -2.2604 175.4383 -176.8467 0.1769 -0.2449 176.7788 -174.9652 6.364 4.7221 -173.9487 -179.6351 1.7108 -0.6772 -179.3313 179.0157 2.5698 0.1836 -176.2623 0.8874 -179.3964 179.4834 -0.8004 0.3461 -178.6153 176.797 -2.1643 -0.7889 178.1888 179.4888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13228 0.85945 0.93639 0.91598 1.31992 1.01691 1.11322 0.44892 0.20770 0.35593 1.13226 0.85941 0.94125 0.88913 1.06061 1.09090 1.30637 0.22171 0.29034 0.46769 1.15934 0.83089 0.82467 0.78405 0.91350 1.08097 1.02752 0.07983 0.25091 0.22803 1.17437 0.81388 0.76039 0.36063 0.83886 0.92286 0.82094 -0.07027 -0.09019 0.15196 1.17419 0.81393 0.74367 0.37950 0.90150 0.90918 0.85085 -0.06992 -0.14468 0.14308 1.17432 0.81388 0.76064 0.32967 0.90868 0.78629 0.87648 0.02289 -0.01897 0.16508 1.17439 0.81375 0.76902 0.36045 0.92770 0.78365 0.84295 0.02018 0.02924 0.16098 1.17424 0.81394 0.74105 0.57475 0.90267 0.91650 0.84490 0.12112 0.15741 0.26792 1.17435 0.81387 0.74918 0.56906 0.91467 0.91124 0.80687 0.15039 0.18321 0.24732 1.17438 0.81379 0.75421 0.58237 0.92603 0.84630 0.83970 0.05966 0.22567 0.23106 1.17443 0.81394 0.76313 0.40807 0.91647 0.83962 0.83876 -0.14371 -0.01413 -0.06445 1.17427 0.81432 0.73392 0.70547 0.91942 0.86446 0.89971 0.21762 0.15399 0.18254 1.17425 0.81431 0.73041 0.71806 0.88457 0.93930 0.86295 0.17410 0.21646 0.16133 1.17436 0.81409 0.75177 0.52903 0.88445 0.86545 0.87624 0.10912 0.21797 0.22168 1.17435 0.81404 0.75119 0.54367 0.94559 0.83313 0.84979 0.11756 0.18646 0.19198 1.17443 0.81416 0.75930 0.50999 0.94042 0.83177 0.83492 0.16739 0.13232 0.10386 1.17443 0.81414 0.75985 0.51474 0.91105 0.84561 0.84923 0.01715 0.21309 0.18452 1.17434 0.81426 0.74926 0.68180 0.97284 0.85363 0.82069 0.19881 0.14144 0.12366 1.17433 0.81423 0.75219 0.67863 0.71430 0.96292 0.97392 0.05837 0.20114 0.18989 0.51401 0.21291 0.51165 0.20535 0.51787 0.21872 0.51417 0.27049 0.51312 0.25533 0.51248 0.24392 0.50193 0.20078 0.51551 0.26752 0.51496 0.26784 0.52281 0.22163 0.52105 0.21019 0.52285 0.23191 0.52287 0.23128 0.51471 0.24034 0.51761 0.25647 0.51895 0.26049 0.51468 0.24067 0.52033 0.26081 0.51544 0.24787 1.1898 -0.7633 -1.1484 1.8213 -98.9803 -106.9164 -113.7299 3.2632 -4.7245 -4.8205 7.5619 -0.3742 -7.1877 3.2632 -4.7245 -4.8205 2.1566 18.0044 -7.8437 -23.1529 -0.2529 -13.7304 -19.9057 -5.5602 -14.8102 11.4981 -5481.9594 -1747.8062 -484.3782 -147.2739 140.3915 43.3276 -69.8733 195.5372 -71.1164 -1233.8586 -1069.1455 -380.7366 -58.7264 72.5166 -21.5268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:12,13,19,18,16,17,14,15,10,9,8,11,5,4,7,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5;s4s7;s5s6;s5;s10;s3;s3;s11;s11;s14;s15s16;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647957 0.000000 2.948488 4.879270 0.000000 2.504221 3.740734 1.407972 0.000000 3.745520 2.475492 4.326332 2.918574 0.000000 1.424663 4.224358 2.500423 1.443394 2.478585 0.000000 4.228268 1.420202 3.759213 2.472654 1.432351 2.805344 0.000000 3.764552 2.411163 2.470119 1.426930 2.483536 2.437051 1.403806 0.000000 2.407284 3.739712 3.774671 2.478485 1.427500 1.399081 2.422525 2.804476 0.000000 4.960565 2.869440 5.779126 4.372418 1.457187 3.834148 2.496223 3.797888 2.554587 0.000000 5.453052 4.209589 6.807969 5.413423 2.582228 4.588557 3.814070 5.045540 3.196006 1.387107 0.000000 4.400657 5.059508 1.471203 2.477580 5.191747 3.817821 4.266516 2.865028 4.950202 6.598305 7.754725 0.000000 2.935432 6.077785 1.481382 2.509625 5.233642 3.077307 4.898319 3.723566 4.420337 6.648117 7.568806 2.473096 0.000000 6.897817 5.060095 8.213074 6.810145 3.916162 6.040876 4.989035 6.312010 4.648136 2.515332 1.481383 9.100302 8.971903 0.000000 5.158420 5.351033 7.054435 5.740431 3.307239 4.639934 4.677393 5.700425 3.324344 2.609321 1.477990 8.157352 7.685388 2.368126 0.000000 7.381713 6.329305 9.068980 7.691351 4.904097 6.739325 6.113617 7.367968 5.350887 3.640305 2.323532 10.063024 9.741444 1.383013 2.334624 0.000000 6.433120 6.471785 8.435785 7.122863 4.611421 6.004203 5.953310 7.046005 4.692284 3.676317 2.315394 9.541764 9.027978 2.320705 1.386111 1.478453 0.000000 1.479142 6.384265 3.318673 3.186909 4.617668 2.426814 5.001845 4.436187 3.370297 5.822779 6.227316 4.593976 3.423436 7.691620 5.747558 8.067427 6.981214 0.000000 6.425656 1.477004 5.730295 4.629564 3.223061 5.046348 2.436945 3.357118 4.486666 3.332693 4.435358 5.799046 7.062736 5.146094 5.509152 6.338022 6.518273 6.904634 0.000000 4.686585 2.570258 2.732798 2.199047 3.446576 3.447061 2.137103 1.092687 3.895617 4.630724 5.942487 2.533493 4.032277 7.119308 6.700393 8.248651 8.022531 5.255901 3.436416 0.000000 2.559893 4.653239 4.627732 3.444328 2.192841 2.130918 3.428984 3.895517 1.092450 2.820050 2.974053 5.904568 5.055799 4.380099 2.691654 4.833707 3.987102 3.490259 5.314485 4.986680 0.000000 5.835374 2.447093 6.247029 4.873849 2.147018 4.602080 2.635655 4.021162 3.454104 1.100412 2.116792 6.883127 7.181277 2.682611 3.534772 4.010720 4.399151 6.737001 2.919367 4.652554 3.851037 0.000000 5.035674 4.919777 2.164262 2.924422 5.386446 4.320268 4.326401 2.981204 5.325839 6.719613 7.965612 1.113135 2.920875 9.229385 8.531706 10.286038 9.900297 5.469634 5.812479 2.398059 6.318872 6.853232 0.000000 4.877493 6.155334 2.101909 3.373207 6.198344 4.572481 5.343008 3.944635 5.816737 7.626728 8.735726 1.103824 2.588749 10.112352 9.038238 11.025550 10.423982 4.862563 6.840052 3.624086 6.698928 7.958917 1.791792 0.000000 4.781718 4.687516 2.126965 2.703896 5.072821 4.038030 4.040060 2.735283 5.011491 6.421243 7.583502 1.103353 3.404233 8.902732 8.018776 9.878324 9.389352 4.804649 5.176097 2.272904 6.010834 6.665181 1.798960 1.787274 0.000000 2.124767 6.257538 2.125791 2.650096 4.984142 2.654546 4.958047 4.003748 3.945518 6.334552 7.099372 3.415648 1.099150 8.506069 7.064360 9.161980 8.362299 2.815787 7.253902 4.560906 4.381203 6.987987 3.890154 3.617688 4.222514 0.000000 3.578772 6.974966 2.126961 3.373111 6.183386 3.936052 5.816438 4.575240 5.324579 7.617555 8.506367 2.721894 1.105521 9.937128 8.532330 10.661963 9.872184 3.665241 7.855334 4.774215 5.915404 8.177713 3.319868 2.372113 3.621933 1.796254 0.000000 3.729522 6.213193 2.145852 3.038663 5.592797 3.714440 5.160646 4.004911 4.925917 6.949798 7.943983 2.767795 1.111580 9.276298 8.200257 10.122369 9.524932 4.446642 7.344776 4.166373 5.585802 7.362912 2.781952 2.909302 3.822966 1.796611 1.796565 0.000000 7.591378 4.940375 8.609067 7.207438 4.305579 6.609952 5.152081 6.529120 5.255865 2.852242 2.281257 9.378419 9.416425 1.092522 3.419341 2.223795 3.386748 8.455619 5.021139 7.217273 5.148065 2.571977 9.392419 10.431842 9.162755 9.037298 10.417523 9.625041 0.000000 4.334500 5.511128 6.445462 5.221637 3.251561 4.008706 4.607088 5.411581 2.858789 3.038053 2.295688 7.619235 7.018624 3.424503 1.089993 3.390340 2.210038 4.779894 5.703476 6.457762 2.103416 4.094215 8.106085 8.421137 7.507679 6.350822 7.788336 7.635832 4.442482 0.000000 8.441308 7.254873 10.154764 8.774601 5.966019 7.824460 7.138421 8.419905 6.435856 4.655246 3.386644 11.139375 10.814485 2.216064 3.377584 1.092339 2.286977 9.120898 7.204166 9.275220 5.894678 4.895856 11.339793 12.109598 10.945737 10.221247 11.741328 11.174356 2.700448 4.395853 0.000000 6.867460 7.482299 9.095696 7.842494 5.520776 6.633119 6.884632 7.896516 5.409751 4.708721 3.377621 10.260074 9.610854 3.364993 2.213680 2.285746 1.093082 7.284788 7.489468 8.902490 4.585962 5.478027 10.690630 11.085020 10.119941 8.874435 10.394808 10.167192 4.397508 2.670172 2.728250 0.000000 2.141792 6.329265 2.717983 2.953182 4.941612 2.723298 5.013446 4.197144 3.879634 6.262004 6.842956 3.793217 2.969120 8.322977 6.522292 8.814838 7.807890 1.106729 6.812361 4.835085 4.255178 7.074656 4.772130 3.934188 3.967842 2.708596 3.009612 4.068975 9.009650 5.603815 9.887320 8.178944 0.000000 2.069052 7.427091 4.091970 4.137420 5.557216 3.330343 6.027343 5.453641 4.222227 6.698605 6.983180 5.367876 3.834271 8.414832 6.354351 8.671247 7.494697 1.100882 7.985672 6.259315 4.141754 7.651074 6.234511 5.479161 5.691023 3.083199 3.899597 4.821300 9.230905 5.342128 9.691287 7.673962 1.811525 0.000000 2.131588 6.267169 4.010471 3.599683 4.416546 2.712574 4.942900 4.617228 3.263564 5.472404 5.727422 5.195034 4.388825 7.164761 5.120351 7.448391 6.304670 1.106645 6.584142 5.491381 3.270081 6.439094 6.089588 5.559967 5.193637 3.833902 4.672774 5.399783 7.986671 4.106967 8.484234 6.554058 1.808926 1.807575 0.000000 6.353386 2.142827 6.155293 4.937031 3.006775 5.047989 2.728581 3.852681 4.257855 2.793673 3.652624 6.431419 7.440768 4.309617 4.663100 5.411746 5.583010 6.787228 1.106873 4.188980 4.912920 2.525319 6.567589 7.458362 5.826636 7.483616 8.244173 7.817297 4.287749 4.928397 6.265638 6.529628 6.839102 7.839851 6.318272 0.000000 7.458283 2.066838 6.619245 5.573089 4.139319 6.058859 3.334248 4.222699 5.473417 4.030699 5.080311 6.553068 7.940554 5.537230 6.279193 6.781855 7.166762 7.985678 1.100737 4.120533 6.278224 3.358692 6.429983 7.592175 5.923049 8.185282 8.743704 8.125541 5.201985 6.599597 7.545675 8.170019 7.872523 9.065555 7.683506 1.808183 0.000000 6.370853 2.134228 5.389561 4.461656 3.691151 5.047668 2.746618 3.253897 4.738858 4.103627 5.180584 5.290796 6.813101 6.027421 6.069165 7.133769 7.147842 6.646600 1.107720 3.175455 5.633694 3.887857 5.415245 6.260470 4.513652 7.106085 7.485643 7.181662 6.011526 6.091385 8.033108 8.049232 6.404044 7.746252 6.325792 1.807392 1.808775 0.000000 0.6112983 0.2121463 0.1656933 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10276 LenP2D= 32805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 223 223 223 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -824.818497970892 -824.917152789124 -0.098654818232 -825.060384251243 -0.143231462120 -825.064857818519 -0.004473567275 -825.091153639070 -0.026295820551 -825.094053015192 -0.002899376122 -825.094272597478 -0.000219582286 -825.094297259891 -0.000024662413 -825.094299364865 -0.000002104973 -825.094374514943 -0.000075150078 -825.094374718313 -0.000000203370 -825.094374743062 -0.000000024749 -825.094374911226 -0.000000168165 -825.094374939802 -0.000000028575 -825.094374941370 -0.000000001568 -825.094374941430 -0.000000000060 -825.094374941445 -0.000000000015 -825.094374941 17 8.218527985000e+02 -4.718928991443e+03 1.673662638049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68110840e-01 -3.00316428e-01 -4.51829491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002944070 0.004280959 0.008510391 -0.000183557 -0.011172277 -0.002085171 0.006993844 -0.014569178 0.010742255 0.006035727 0.010081383 -0.007440818 -0.004575931 0.000726102 -0.000531457 -0.001744592 -0.003819477 0.006506590 0.019918334 -0.001909613 -0.000646324 0.000143760 0.002622026 -0.000232699 0.000303344 0.001356885 -0.001102963 0.018956978 -0.017400302 0.010314070 -0.035700629 0.023097358 -0.007863507 -0.005250091 0.012244742 -0.007733582 -0.001269165 0.016017724 -0.002385459 0.019458987 -0.008658262 0.005254997 0.018966202 -0.012744388 0.008073273 -0.003267906 0.012157746 -0.012294225 -0.017326457 0.000027042 0.005536867 0.007006641 0.006117760 0.006450793 0.003462794 -0.011646486 -0.005689042 -0.000200826 -0.001445408 -0.001369865 0.000822412 0.000516954 0.001321270 -0.006432542 -0.001751990 0.001711730 0.000488848 -0.004977891 0.005646392 0.001024097 0.001267227 0.001402058 -0.000533727 -0.000811487 0.000252020 0.001436645 -0.005393396 -0.003412548 0.003404449 -0.000614868 -0.001195568 0.000991655 -0.007748122 0.002434013 -0.006110127 -0.008110507 0.010577253 0.008623478 0.004525528 -0.008097534 -0.013198933 0.000401436 0.002961188 -0.001961057 0.009301764 -0.009873827 0.003570976 -0.000503390 -0.006806666 0.001602484 0.008133544 -0.005789601 -0.006844349 0.003838018 -0.005573296 -0.005684340 0.002141276 -0.001492005 -0.007933128 -0.002513809 0.003666634 -0.007938363 -0.003064624 0.000254363 0.035700629 0.008315399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.117424550999 -825.117482823571 -0.000058272572 -825.117480957117 0.000001866453 -825.117673715815 -0.000192758697 -825.117673811110 -0.000000095295 -825.117673875180 -0.000000064070 -825.117674221302 -0.000000346122 -825.117674263266 -0.000000041965 -825.117674264074 -0.000000000807 -825.117674264266 -0.000000000193 -825.117674264282 -0.000000000015 -825.117674264304 -0.000000000022 -825.117674264 12 8.209811322644e+02 -4.667336720514e+03 1.648290188621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780828 -18.778189 -14.034004 -9.962021 -9.959468 -9.959010 -9.944762 -9.944379 -9.935610 -9.924472 -9.916426 -9.912911 -9.908241 -9.907328 -9.900687 -9.884378 -9.880932 -9.876920 -9.876904 -0.954955 -0.952802 -0.873489 -0.779344 -0.764863 -0.710941 -0.687847 -0.662555 -0.661146 -0.638123 -0.617836 -0.614921 -0.603847 -0.560169 -0.543235 -0.516676 -0.481953 -0.471611 -0.464915 -0.455176 -0.450844 -0.435958 -0.428012 -0.418386 -0.406127 -0.402308 -0.401499 -0.395716 -0.388935 -0.380085 -0.365727 -0.363659 -0.359288 -0.350607 -0.340535 -0.336146 -0.331217 -0.318136 -0.312011 -0.306918 -0.305403 -0.290834 -0.283760 -0.267959 -0.229738 -0.223837 -0.212596 -0.209698 -0.171393 -0.169427 -0.094143 -0.037738 -0.015730 0.038810 0.047465 0.049351 0.067038 0.069789 0.078526 0.088760 0.101275 0.107018 0.109445 0.115647 0.124710 0.129235 0.134713 0.142802 0.144306 0.150695 0.155021 0.157590 0.158548 0.162734 0.163893 0.172069 0.176948 0.181516 0.188487 0.192357 0.196330 0.206815 0.215494 0.221180 0.224045 0.231124 0.235016 0.237656 0.243146 0.258027 0.264901 0.272613 0.276488 0.280241 0.288884 0.292571 0.298095 0.304781 0.308258 0.310954 0.318127 0.332993 0.337980 0.347634 0.349709 0.363075 0.367377 0.374259 0.377297 0.386311 0.388719 0.395606 0.401242 0.408308 0.410520 0.419358 0.424176 0.432943 0.439241 0.443929 0.444377 0.460027 0.469088 0.472064 0.481917 0.494218 0.515703 0.525313 0.536877 0.558729 0.570168 0.582681 0.592244 0.603285 0.611398 0.622860 0.631146 0.645648 0.667930 0.679163 0.685317 0.712300 0.728375 0.751025 0.755160 0.772868 0.821061 0.841755 0.855287 0.869698 0.884234 0.889327 0.892395 0.912892 0.916696 0.933920 0.948150 0.978208 0.983058 0.992142 1.008449 1.020821 1.024812 1.052924 1.057045 1.065555 1.083158 1.090609 1.098793 1.105211 1.114597 1.118767 1.128666 1.141356 1.161425 1.165714 1.179256 1.180990 1.198290 1.204153 1.218763 1.270797 1.330225 1.356178 1.396931 1.434787 1.441712 1.544663 1.709983 1.766450 22.279470 22.456846 22.513212 22.518947 22.523266 22.535656 22.541389 22.563054 22.574854 22.628292 22.670069 22.709971 22.737292 22.766764 22.779873 22.810592 31.546255 41.546691 41.569806 29.117610 29.117548 22.047959 15.955190 15.956162 15.955281 15.958546 15.958660 15.957347 15.957254 15.953345 15.953713 15.952673 15.952588 15.955149 15.956563 15.956625 15.954886 15.955674 2.478465 2.509129 1.859371 1.578843 1.501179 1.602703 1.697745 1.609412 1.456281 1.610366 1.596475 1.642368 1.653710 1.573416 1.511417 1.645770 1.409866 1.281709 1.482826 1.183703 1.580316 1.407373 1.139778 1.281115 1.340531 1.309114 1.267536 1.210307 1.255190 1.221844 1.288453 1.205603 1.119360 1.314969 1.268409 1.269704 1.276689 1.487723 1.102337 1.412331 1.579740 1.465876 1.845982 1.260918 1.996788 2.268617 1.345046 1.812610 1.389202 1.309575 1.413245 1.585448 1.628945 1.877810 1.842018 1.476488 1.434337 1.568398 1.269249 1.406939 1.360994 1.328074 1.260781 1.482656 1.158400 1.284495 1.322974 1.209133 1.044804 1.228039 1.603888 1.130937 1.225270 1.350060 1.346044 1.054987 1.416534 1.539210 1.402372 1.439974 1.505513 1.337091 1.445066 1.635508 1.161893 1.760574 1.566554 1.282180 1.331862 1.232512 1.502382 1.420436 1.331463 1.405443 1.737667 1.479239 2.063125 1.751588 2.038932 2.269430 1.368171 1.747788 1.780568 1.751138 1.635489 1.520658 1.784007 1.820951 1.376634 1.933753 1.799313 1.620621 1.660743 2.254800 1.651506 1.867457 1.982725 2.151771 2.141702 1.865985 2.184887 1.912511 1.905037 1.884945 1.656356 2.179248 1.801223 1.899614 2.075844 2.155756 2.062829 2.345723 2.606928 2.030285 2.303056 2.682202 2.170985 2.486812 2.379202 2.326394 2.556978 2.363465 2.806109 2.458764 2.339546 2.454772 2.270159 2.714638 2.796899 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85941 0.93967 0.92341 1.31581 1.05337 1.05480 0.44257 0.28226 0.30430 1.13233 0.85943 0.94002 0.91567 1.25849 1.06710 1.10231 0.38794 0.28603 0.34195 1.15916 0.83112 0.81233 0.73526 0.92717 1.00881 1.13266 0.07334 0.14607 0.34748 1.17439 0.81395 0.76075 0.35798 0.83391 0.93519 0.80019 -0.08621 -0.15448 0.20371 1.17429 0.81386 0.74836 0.43238 0.90754 0.90437 0.81480 -0.08846 -0.33058 0.20604 1.17438 0.81388 0.75895 0.36227 0.91552 0.76605 0.86291 0.04964 -0.04523 0.20781 1.17445 0.81377 0.76402 0.39434 0.92536 0.78277 0.81536 0.07350 -0.03953 0.19553 1.17428 0.81395 0.74078 0.58611 0.91612 0.91845 0.81579 0.11376 0.15218 0.28937 1.17435 0.81386 0.74853 0.59680 0.91393 0.93908 0.77008 0.12573 0.16955 0.23726 1.17442 0.81383 0.75400 0.61148 0.91350 0.94451 0.73462 0.03235 0.20954 0.24526 1.17443 0.81394 0.75751 0.45083 0.90785 0.88939 0.78490 -0.10426 -0.20872 0.12540 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307936 -0.291250 -0.173396 0.360624 0.417398 0.133815 0.100432 -0.520797 -0.489178 -0.433487 0.408711 -0.651689 -0.661349 -0.427877 -0.387879 -0.281711 -0.291145 -0.523698 -0.525309 0.264215 0.264150 0.264246 0.222943 0.229852 0.243036 0.301593 0.215551 0.222699 0.240626 0.229106 0.232434 0.231083 0.234344 0.232636 0.224718 0.239785 0.234879 0.217824 0.00000 1.92839389e+00 -3.98409490e-01 -1.30082617e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9015 -1.0127 -3.3064 5.9985 -98.2773 -106.2736 -115.3132 2.6052 -2.8811 -0.3962 8.3441 0.3478 -8.6919 2.6052 -2.8811 -0.3962 75.3181 0.6824 -37.6171 -14.6869 -9.4639 -12.3287 4.2250 -5.7540 -44.5352 -0.0172 -5745.2407 -1964.3996 -472.0092 53.8722 256.5984 155.3751 -35.3067 385.2743 -54.4172 -1275.8331 -1153.6076 -409.6589 -48.4913 102.8055 68.0197 0 -825.1176743 3.734E-9 1.776E-5 6.203622,0.2585689,-6.4621909,1.9368877,-2.1420479,-0.2945314 C01 [X(C16H19N1O2)] 1.9283939 -0.3984095 -1.3008262 @ 0.000010454 -0.000000778 0.000006823 -0.000029612 0.000023118 -0.000033809 0.000002935 0.000017890 0.000013581 -0.000000088 -0.000034059 -0.000019983 -0.000026008 -0.000008897 0.000021696 -0.000023404 0.000010662 0.000003125 0.000043993 -0.000040749 0.000000725 -0.000023039 0.000034922 -0.000005660 0.000011833 -0.000003114 -0.000005447 -0.000023624 -0.000010728 0.000002137 0.000039830 0.000034798 -0.000017938 0.000012553 -0.000010275 -0.000023840 0.000000546 -0.000015519 -0.000016624 -0.000040812 -0.000005245 -0.000028467 0.000008200 -0.000000570 0.000044644 0.000014867 0.000006007 0.000062454 -0.000014490 -0.000012076 -0.000058632 -0.000000959 0.000000451 0.000000234 0.000029724 0.000002536 0.000054695 -0.000000747 -0.000004690 0.000020778 -0.000005611 0.000003967 0.000004045 -0.000002968 0.000006114 -0.000002480 0.000000790 0.000000785 0.000001570 0.000003795 -0.000001988 -0.000005946 0.000009879 0.000006240 0.000004903 -0.000003047 -0.000002460 0.000000711 0.000002560 -0.000007314 -0.000003302 -0.000003009 0.000003039 0.000002577 0.000004557 -0.000002317 0.000001803 0.000009417 0.000011094 -0.000000246 0.000000340 0.000006984 0.000008457 0.000003634 0.000001406 -0.000004292 0.000000246 0.000000232 -0.000009092 0.000002622 -0.000000316 -0.000012192 0.000003250 -0.000000888 -0.000004598 -0.000000852 0.000010111 -0.000003908 -0.000009056 -0.000016764 -0.000004694 -0.000008696 -0.000001611 0.000006192 238.17669999999987 AuxInfo=1/0/N:12,13,19,18,16,17,14,15,10,9,8,11,5,4,7,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5;s4s7;s5s6;s5;s10;s3;s3;s11;s11;s14;s15s16;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256313 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:12,13,19,18,16,17,14,15,10,9,8,11,5,4,7,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5;s4s7;s5s6;s5;s10;s3;s3;s11;s11;s14;s15s16;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15482.inp" -scrdir="/scratch/" chk=000256313-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 000256313 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000045 0.046552 0.010790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.956154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.9477145354 228 532 228 69 69 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:12,13,19,18,16,17,14,15,10,9,8,11,5,4,7,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5;s4s7;s5s6;s5;s10;s3;s3;s11;s11;s14;s15s16;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647957 0.000000 2.948489 4.879270 0.000000 2.504221 3.740734 1.407972 0.000000 3.745520 2.475492 4.326333 2.918574 0.000000 1.424663 4.224357 2.500424 1.443394 2.478585 0.000000 4.228268 1.420202 3.759213 2.472654 1.432351 2.805343 0.000000 3.764552 2.411163 2.470119 1.426930 2.483536 2.437050 1.403806 0.000000 2.407285 3.739712 3.774671 2.478486 1.427500 1.399081 2.422525 2.804476 0.000000 4.960566 2.869440 5.779126 4.372418 1.457187 3.834148 2.496223 3.797888 2.554587 0.000000 5.453052 4.209588 6.807969 5.413423 2.582227 4.588556 3.814070 5.045539 3.196006 1.387106 0.000000 4.400657 5.059509 1.471202 2.477579 5.191747 3.817821 4.266516 2.865029 4.950203 6.598306 7.754725 0.000000 2.935431 6.077785 1.481382 2.509624 5.233642 3.077307 4.898318 3.723566 4.420337 6.648117 7.568805 2.473095 0.000000 6.897818 5.060095 8.213075 6.810146 3.916162 6.040876 4.989035 6.312010 4.648136 2.515332 1.481383 9.100303 8.971903 0.000000 5.158421 5.351033 7.054436 5.740432 3.307239 4.639934 4.677394 5.700425 3.324345 2.609321 1.477991 8.157353 7.685388 2.368126 0.000000 7.381714 6.329305 9.068981 7.691352 4.904097 6.739325 6.113617 7.367968 5.350888 3.640306 2.323532 10.063024 9.741444 1.383013 2.334624 0.000000 6.433120 6.471785 8.435786 7.122864 4.611422 6.004203 5.953310 7.046005 4.692285 3.676317 2.315395 9.541765 9.027978 2.320705 1.386111 1.478453 0.000000 1.479141 6.384265 3.318673 3.186910 4.617668 2.426815 5.001845 4.436187 3.370297 5.822779 6.227316 4.593976 3.423436 7.691620 5.747558 8.067427 6.981214 0.000000 6.425656 1.477004 5.730295 4.629564 3.223061 5.046348 2.436945 3.357118 4.486666 3.332693 4.435358 5.799046 7.062736 5.146094 5.509153 6.338023 6.518274 6.904634 0.000000 4.686585 2.570258 2.732798 2.199046 3.446576 3.447060 2.137102 1.092687 3.895617 4.630724 5.942486 2.533493 4.032276 7.119308 6.700393 8.248651 8.022531 5.255901 3.436416 0.000000 2.559893 4.653238 4.627732 3.444328 2.192841 2.130918 3.428983 3.895517 1.092449 2.820050 2.974053 5.904568 5.055799 4.380098 2.691654 4.833708 3.987102 3.490259 5.314485 4.986680 0.000000 5.835375 2.447093 6.247029 4.873850 2.147018 4.602079 2.635656 4.021162 3.454104 1.100412 2.116792 6.883127 7.181276 2.682611 3.534773 4.010720 4.399151 6.737001 2.919368 4.652554 3.851037 0.000000 5.035674 4.919777 2.164262 2.924422 5.386446 4.320269 4.326401 2.981204 5.325840 6.719613 7.965612 1.113135 2.920875 9.229385 8.531706 10.286039 9.900297 5.469635 5.812479 2.398059 6.318872 6.853232 0.000000 4.877492 6.155335 2.101909 3.373207 6.198345 4.572482 5.343008 3.944636 5.816738 7.626728 8.735726 1.103824 2.588749 10.112352 9.038239 11.025551 10.423982 4.862563 6.840052 3.624086 6.698928 7.958918 1.791793 0.000000 4.781717 4.687515 2.126965 2.703896 5.072821 4.038030 4.040059 2.735283 5.011491 6.421242 7.583501 1.103354 3.404233 8.902732 8.018776 9.878324 9.389352 4.804649 5.176097 2.272903 6.010834 6.665181 1.798960 1.787275 0.000000 2.124766 6.257537 2.125791 2.650095 4.984142 2.654546 4.958047 4.003747 3.945518 6.334552 7.099372 3.415647 1.099150 8.506068 7.064360 9.161981 8.362299 2.815787 7.253901 4.560905 4.381203 6.987987 3.890154 3.617688 4.222513 0.000000 3.578771 6.974965 2.126960 3.373110 6.183386 3.936052 5.816437 4.575239 5.324579 7.617554 8.506367 2.721894 1.105520 9.937127 8.532330 10.661963 9.872184 3.665241 7.855333 4.774214 5.915403 8.177713 3.319868 2.372112 3.621932 1.796253 0.000000 3.729521 6.213193 2.145852 3.038663 5.592797 3.714440 5.160645 4.004911 4.925917 6.949797 7.943983 2.767795 1.111581 9.276298 8.200257 10.122370 9.524932 4.446642 7.344776 4.166373 5.585802 7.362912 2.781952 2.909302 3.822966 1.796611 1.796566 0.000000 7.591378 4.940374 8.609067 7.207438 4.305578 6.609952 5.152081 6.529119 5.255865 2.852242 2.281257 9.378419 9.416424 1.092523 3.419341 2.223795 3.386748 8.455619 5.021138 7.217272 5.148064 2.571976 9.392419 10.431842 9.162754 9.037297 10.417522 9.625040 0.000000 4.334500 5.511127 6.445463 5.221638 3.251561 4.008706 4.607088 5.411580 2.858790 3.038053 2.295688 7.619236 7.018624 3.424503 1.089993 3.390340 2.210038 4.779894 5.703477 6.457761 2.103416 4.094215 8.106086 8.421137 7.507679 6.350822 7.788336 7.635833 4.442482 0.000000 8.441309 7.254873 10.154765 8.774601 5.966019 7.824460 7.138421 8.419905 6.435856 4.655246 3.386645 11.139376 10.814485 2.216063 3.377584 1.092339 2.286977 9.120898 7.204167 9.275220 5.894678 4.895856 11.339793 12.109599 10.945737 10.221247 11.741327 11.174356 2.700449 4.395852 0.000000 6.867460 7.482298 9.095696 7.842494 5.520776 6.633118 6.884631 7.896515 5.409751 4.708720 3.377621 10.260074 9.610853 3.364992 2.213679 2.285746 1.093082 7.284787 7.489468 8.902489 4.585962 5.478027 10.690629 11.085019 10.119940 8.874435 10.394807 10.167191 4.397509 2.670172 2.728251 0.000000 2.141791 6.329265 2.717983 2.953182 4.941612 2.723298 5.013446 4.197144 3.879634 6.262004 6.842957 3.793217 2.969119 8.322977 6.522292 8.814839 7.807891 1.106729 6.812362 4.835085 4.255178 7.074656 4.772130 3.934187 3.967842 2.708596 3.009612 4.068975 9.009650 5.603815 9.887321 8.178943 0.000000 2.069052 7.427092 4.091971 4.137421 5.557217 3.330343 6.027343 5.453641 4.222228 6.698605 6.983180 5.367877 3.834271 8.414833 6.354352 8.671248 7.494697 1.100882 7.985673 6.259315 4.141754 7.651075 6.234512 5.479161 5.691023 3.083199 3.899597 4.821300 9.230905 5.342129 9.691287 7.673962 1.811525 0.000000 2.131588 6.267169 4.010472 3.599683 4.416546 2.712575 4.942900 4.617228 3.263564 5.472404 5.727422 5.195035 4.388825 7.164761 5.120351 7.448392 6.304670 1.106646 6.584143 5.491381 3.270081 6.439094 6.089589 5.559967 5.193638 3.833902 4.672774 5.399783 7.986671 4.106967 8.484234 6.554057 1.808927 1.807575 0.000000 6.353386 2.142828 6.155294 4.937031 3.006775 5.047989 2.728581 3.852681 4.257855 2.793673 3.652624 6.431419 7.440767 4.309617 4.663100 5.411746 5.583011 6.787228 1.106874 4.188980 4.912920 2.525320 6.567589 7.458362 5.826636 7.483615 8.244172 7.817297 4.287749 4.928397 6.265639 6.529627 6.839102 7.839852 6.318272 0.000000 7.458283 2.066838 6.619245 5.573089 4.139318 6.058858 3.334248 4.222699 5.473416 4.030698 5.080311 6.553068 7.940554 5.537230 6.279193 6.781855 7.166763 7.985678 1.100736 4.120532 6.278224 3.358692 6.429982 7.592175 5.923049 8.185281 8.743703 8.125540 5.201985 6.599597 7.545675 8.170018 7.872523 9.065555 7.683506 1.808183 0.000000 6.370853 2.134229 5.389561 4.461656 3.691151 5.047668 2.746619 3.253897 4.738859 4.103627 5.180584 5.290796 6.813100 6.027421 6.069166 7.133770 7.147843 6.646599 1.107721 3.175455 5.633694 3.887858 5.415245 6.260470 4.513651 7.106084 7.485642 7.181661 6.011526 6.091385 8.033108 8.049231 6.404044 7.746252 6.325792 1.807392 1.808775 0.000000 C16H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:12,13,19,18,16,17,14,15,10,9,8,11,5,4,7,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OONC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5;s4s7;s5s6;s5;s10;s3;s3;s11;s11;s14;s15s16;s1;s2;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6112983 0.2121463 0.1656933 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= 11628 NPrTT= 59109 LenC2= 10276 LenP2D= 32805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -824.827180295602 -824.854117146570 -0.026936850968 -824.989254353887 -0.135137207317 -824.748703360224 0.240550993663 -825.098816198089 -0.350112837864 -825.112392144882 -0.013575946793 -825.116405779464 -0.004013634581 -825.117428569170 -0.001022789706 -825.117498734308 -0.000070165139 -825.117503662357 -0.000004928049 -825.117629488282 -0.000125825925 -825.117629221992 0.000000266290 -825.117629781852 -0.000000559860 -825.117629934960 -0.000000153108 -825.117629964670 -0.000000029711 -825.117629966110 -0.000000001439 -825.117629966647 -0.000000000538 -825.117629966619 0.000000000028 -825.117629966644 -0.000000000025 -825.117629967 19 8.209813709791e+02 -4.667337315677e+03 1.648290600196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790252. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.23D+03 3.64D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 4.64D+02 3.00D+00. 114 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.05D+00 1.35D-01. 114 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 7.01D-04 2.69D-03. 72 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 7.15D-08 2.55D-05. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.82D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.47D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.634 25.409 200.507 -1.124 -9.307 105.258 914.930 106.816 400.035 -7.038 -31.732 171.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2859.500S 2018-02-24T12:41:44.000+01:00 -18.78083 -18.77819 -14.03397 -9.96202 -9.95945 -9.95900 -9.94476 -9.94438 -9.93561 -9.92447 -9.91642 -9.91291 -9.90822 -9.90732 -9.90069 -9.88437 -9.88093 -9.87692 -9.87690 -0.95496 -0.95280 -0.87348 -0.77934 -0.76486 -0.71094 -0.68784 -0.66255 -0.66114 -0.63812 -0.61783 -0.61492 -0.60385 -0.56017 -0.54323 -0.51667 -0.48195 -0.47161 -0.46491 -0.45517 -0.45084 -0.43596 -0.42800 -0.41838 -0.40612 -0.40231 -0.40150 -0.39572 -0.38893 -0.38008 -0.36572 -0.36366 -0.35928 -0.35060 -0.34053 -0.33614 -0.33121 -0.31813 -0.31201 -0.30692 -0.30540 -0.29083 -0.28376 -0.26796 -0.22974 -0.22384 -0.21259 -0.20970 -0.17139 -0.16942 -0.09414 -0.03774 -0.01572 0.03882 0.04747 0.04935 0.06706 0.06980 0.07854 0.08877 0.10129 0.10703 0.10945 0.11565 0.12471 0.12923 0.13473 0.14280 0.14433 0.15070 0.15503 0.15760 0.15855 0.16273 0.16390 0.17207 0.17695 0.18152 0.18850 0.19236 0.19633 0.20680 0.21551 0.22119 0.22408 0.23113 0.23503 0.23765 0.24316 0.25806 0.26491 0.27262 0.27652 0.28025 0.28888 0.29258 0.29810 0.30481 0.30827 0.31097 0.31814 0.33301 0.33798 0.34764 0.34974 0.36310 0.36739 0.37428 0.37730 0.38632 0.38874 0.39561 0.40124 0.40831 0.41052 0.41938 0.42422 0.43300 0.43926 0.44396 0.44441 0.46004 0.46910 0.47207 0.48195 0.49423 0.51565 0.52531 0.53688 0.55877 0.57020 0.58270 0.59224 0.60329 0.61138 0.62287 0.63115 0.64565 0.66792 0.67920 0.68532 0.71232 0.72838 0.75104 0.75515 0.77287 0.82104 0.84175 0.85528 0.86970 0.88424 0.88932 0.89240 0.91287 0.91668 0.93391 0.94814 0.97821 0.98304 0.99216 1.00845 1.02082 1.02480 1.05294 1.05705 1.06555 1.08316 1.09060 1.09879 1.10522 1.11461 1.11876 1.12866 1.14134 1.16143 1.16575 1.17924 1.18098 1.19829 1.20413 1.21876 1.27080 1.33025 1.35622 1.39697 1.43481 1.44172 1.54467 1.70999 1.76644 22.27948 22.45685 22.51321 22.51895 22.52327 22.53567 22.54139 22.56306 22.57487 22.62830 22.67008 22.70997 22.73730 22.76677 22.77987 22.81060 31.54628 41.54669 41.56980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307986 -0.291241 -0.173593 0.360845 0.417709 0.134030 0.100157 -0.520946 -0.489195 -0.433431 0.408599 -0.651606 -0.661339 -0.427894 -0.387809 -0.281709 -0.291118 -0.523694 -0.525305 0.264209 0.264065 0.264246 0.222938 0.229863 0.243002 0.301572 0.215543 0.222704 0.240648 0.229057 0.232443 0.231069 0.234319 0.232639 0.224717 0.239789 0.234873 0.217831 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 O O N C C C C C C C C C C C C C C C C -0.307986 -0.291241 -0.173593 0.360845 0.417709 0.134030 0.100157 -0.256737 -0.225130 -0.169186 0.408599 0.044197 0.078480 -0.187247 -0.158753 -0.049266 -0.060049 0.167982 0.167188 0.00000 2.08477561e+00 3.60394682e-01 1.04540875e+00 4.06633501e+02 2.54086164e+01 2.00506513e+02 -1.12366295e+00 -9.30735783e+00 1.05257586e+02 -6.5080 -4.7343 -0.0005 -0.0003 0.0006 6.8971 32.1953 43.9316 58.6468 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1418 43.8996 58.6454 65.8956 83.5814 90.5828 104.5088 125.5817 154.1488 158.5736 167.7527 181.4110 208.9504 218.7615 237.3216 250.6214 260.4248 276.6442 305.6970 326.7366 359.4233 378.9915 433.8119 438.6473 494.2906 503.9717 544.9965 566.0031 577.1551 635.2616 657.6694 702.3382 709.4065 723.4043 736.1898 756.8299 770.9623 801.5050 802.2896 862.3962 893.8734 896.4419 906.5301 911.0847 917.1466 943.1544 955.2261 966.1218 1013.2625 1055.1199 1078.7166 1083.8307 1091.8734 1097.4117 1112.9500 1114.9553 1121.1273 1136.1264 1151.3657 1153.8880 1163.4934 1172.3341 1206.7224 1235.6464 1254.0218 1285.5160 1334.9496 1351.3368 1357.9628 1392.2534 1407.7111 1425.1224 1433.5741 1435.8514 1456.6902 1457.4923 1458.7097 1463.8169 1470.7383 1473.3205 1473.8785 1478.5560 1489.4901 1499.9958 1514.7524 1529.0502 1540.1937 1610.3872 1629.1122 2922.9783 2937.2296 2957.9795 2963.8767 3031.9311 3038.5203 3047.4875 3055.0182 3090.0891 3092.7210 3113.9882 3115.5643 3116.8592 3163.4330 3172.7448 3173.2599 3181.0052 3195.7892 3212.4482 3.9684 3.2592 3.4717 3.4534 3.4534 3.2584 2.4610 3.0754 1.1126 1.0897 2.3915 3.0483 1.5817 3.6030 2.1907 4.7584 1.4840 4.4036 4.2587 4.5902 3.4495 3.4833 3.0885 6.5271 2.8889 4.8349 4.4899 3.6631 4.4906 2.0328 4.7053 4.1176 2.7695 2.2661 2.7569 4.2885 1.7258 5.3738 5.6333 1.6713 1.6635 2.1309 1.5994 1.3895 3.1558 4.1661 1.4980 4.4149 2.7446 1.5241 1.1991 1.6295 1.2376 1.7384 1.2536 1.2734 2.1844 1.4276 1.4107 1.5455 1.8116 2.4177 3.1039 2.2781 1.7192 1.5750 2.2877 3.0736 3.8654 2.0324 3.1070 1.1355 1.2095 1.1971 1.3714 1.0903 1.0780 2.4421 1.1694 1.0680 1.1108 1.1783 1.4074 1.1094 2.2870 4.6097 4.8577 7.2261 7.7496 1.0487 1.0462 1.0316 1.0307 1.0899 1.0826 1.1040 1.1046 1.1014 1.0874 1.0993 1.1012 1.1009 1.0869 1.0904 1.0916 1.0919 1.1021 1.1064 0.0024 0.0037 0.0070 0.0088 0.0142 0.0158 0.0158 0.0286 0.0156 0.0161 0.0397 0.0591 0.0407 0.1016 0.0727 0.1761 0.0593 0.1986 0.2345 0.2887 0.2626 0.2948 0.3425 0.7399 0.4159 0.7235 0.7857 0.6914 0.8813 0.4833 1.1991 1.1967 0.8212 0.6987 0.8803 1.4473 0.6044 2.0340 2.1363 0.7324 0.7831 1.0089 0.7744 0.6795 1.5640 2.1835 0.8054 2.4279 1.6603 0.9997 0.8221 1.1278 0.8693 1.2335 0.9149 0.9327 1.6177 1.0857 1.1018 1.2124 1.4449 1.9578 2.6630 2.0494 1.5929 1.5336 2.4021 3.3070 4.1997 2.3211 3.6276 1.3588 1.4645 1.4541 1.7146 1.3646 1.3515 3.0831 1.4904 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