Gaussian 09 GINC-KIMIK2077 CBGUSER 000066347 EM64L-G09RevD.01 30-May-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 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32O1O1O1O1NNCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s5;s2s5;s3s6;s4s6;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7109.inp" -scrdir="/scratch/" chk=000066347.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 000066347 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 11 12 7 9 10 8 11 12 8 17 18 19 20 13 14 15 16 21 22 23 24 25 26 27 28 29 30 31 32 1.2346 1.2326 1.2347 1.2326 1.4659 1.4176 1.417 1.4374 1.43 1.431 1.5216 1.0923 1.0967 1.0972 1.0927 1.5086 1.5135 1.5086 1.5135 1.0927 1.0955 1.093 1.0932 1.0946 1.0923 1.0925 1.0951 1.0928 1.0933 1.0946 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 11 5 5 5 8 8 17 6 6 6 7 7 19 1 1 5 2 2 5 3 3 6 4 4 6 9 9 9 21 21 22 10 10 10 24 24 25 11 11 11 27 27 28 12 12 12 30 30 31 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 10 11 12 12 8 17 18 17 18 18 7 19 20 19 20 20 5 13 13 5 14 14 6 15 15 6 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 120.4395 119.1275 120.433 119.9446 120.1191 119.9362 110.3313 111.9292 108.3444 110.1206 109.615 106.39 111.2282 108.7936 111.9381 109.3199 109.6176 105.7687 124.2838 118.7494 116.9661 125.3858 118.4846 116.1046 123.2599 118.7507 117.9883 126.3541 118.4771 115.1357 110.4799 108.7467 111.2884 107.4668 111.7178 106.9592 110.6991 109.204 110.0596 107.7157 110.7079 108.382 110.258 108.9951 110.973 107.8173 111.352 107.3209 110.7307 109.1997 110.0632 107.7137 110.7125 108.3466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 5 17 17 17 18 18 18 1 1 1 5 5 5 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 17 18 8 17 18 1 13 1 13 2 14 2 14 7 19 20 7 19 20 3 15 3 15 4 16 4 16 6 19 20 6 19 20 6 19 20 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 32 90.0002 -146.9997 -30.0018 -89.997 33.0031 150.001 0.0082 -179.6904 -179.9946 0.3068 149.9894 -31.8642 -30.0079 148.1386 89.9932 -30.4777 -146.9992 -90.0047 149.5244 33.0029 0.0049 -179.6043 -179.9972 0.3937 149.9895 -32.1484 -30.0084 147.8537 -179.5792 -59.4192 56.0913 56.3714 176.5314 -67.9581 -60.346 59.8141 175.3246 -107.931 9.7865 127.3566 71.785 -170.4976 -52.9274 133.682 15.253 -103.608 -44.5987 -163.0278 78.1113 -108.6061 9.5574 127.5373 71.0211 -170.8154 -52.8355 133.1325 14.6895 -104.1277 -44.9087 -163.3517 77.8311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7532 LenP2D= 24761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.58D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00161 0.00359 0.00590 0.00648 0.00829 0.01056 0.01155 0.01264 0.01332 0.01356 0.01413 0.01941 0.03618 0.03670 0.03846 0.03926 0.04667 0.05172 0.05669 0.06298 0.06635 0.06944 0.06966 0.07113 0.07194 0.07349 0.07524 0.07550 0.09383 0.09614 0.12870 0.13460 0.14374 0.15517 0.15952 0.16001 0.16008 0.16011 0.16041 0.16046 0.16063 0.16291 0.16404 0.16433 0.21805 0.24266 0.24461 0.24539 0.24980 0.25017 0.25048 0.25409 0.25873 0.27071 0.30019 0.30905 0.31193 0.31472 0.31758 0.33498 0.33839 0.33986 0.34191 0.34220 0.34273 0.34290 0.34335 0.34425 0.34450 0.34480 0.34490 0.34549 0.34559 0.34595 0.34986 0.35671 0.36722 0.37124 0.38478 0.40038 0.43364 0.45194 0.47375 0.68606 0.75191 0.84354 0.88465 0.89459 0.90194 RFO step: Lambda=-1.02010521D-07. 1 2 3 0.00193059 0.00000112 0.00000000 0.00000060 0.00000007 0.00000007 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 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 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 2.38461 2.38478 2.38458 2.38468 2.82319 2.73043 2.69625 2.82295 2.73049 2.69639 2.94363 2.07699 2.07920 2.07909 2.07699 2.85964 2.88824 2.85962 2.88820 2.08411 2.08056 2.08296 2.08798 2.07808 2.08769 2.08402 2.08056 2.08304 2.08794 2.07808 2.08770 1.99157 2.12510 2.16645 1.99159 2.12504 2.16647 1.96382 1.89980 1.89933 1.91590 1.88953 1.89424 1.96300 1.89948 1.90020 1.88960 1.91631 1.89404 2.05410 2.12618 2.10261 2.13280 2.09808 2.05227 2.05418 2.12623 2.10246 2.13288 2.09822 2.05204 1.94019 1.87051 1.95672 1.92114 1.84410 1.93208 1.95295 1.86702 1.96625 1.89985 1.88199 1.89424 1.94026 1.87058 1.95658 1.92137 1.84413 1.93182 1.95284 1.86713 1.96624 1.89995 1.88194 1.89421 1.29060 -2.86493 -0.80348 -1.83854 0.28911 2.35056 -0.09642 3.01924 3.03239 -0.13513 3.01152 -0.13934 -0.11635 3.01597 1.29292 -0.80083 -2.86236 -1.83503 2.35441 0.29288 -0.09603 3.01923 3.03154 -0.13638 3.00963 -0.14217 -0.11691 3.01448 2.65409 -1.52963 0.53535 0.53560 2.63506 -1.58314 -1.52935 0.57011 2.63510 -1.96610 0.13392 2.25731 1.20251 -2.98065 -0.85726 2.09616 0.01695 -2.06308 -1.03636 -3.11557 1.08759 -1.96669 0.13370 2.25673 1.20235 -2.98045 -0.85742 2.09673 0.01739 -2.06266 -1.03487 -3.11422 1.08892 0.00006 -0.00001 0.00006 0.00004 -0.00002 -0.00008 0.00001 0.00004 -0.00009 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00005 -0.00005 -0.00008 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00001 0.00002 0.00004 -0.00006 -0.00010 -0.00009 0.00010 -0.00010 -0.00009 0.00010 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 -0.00003 0.00000 -0.00002 0.00005 -0.00005 0.00005 0.00005 -0.00002 0.00002 0.00005 -0.00005 0.00004 0.00005 -0.00001 0.00001 0.00005 0.00003 -0.00008 -0.00004 0.00006 -0.00002 -0.00022 -0.00004 0.00016 0.00005 -0.00012 0.00019 0.00009 0.00001 -0.00011 -0.00012 -0.00006 0.00020 0.00000 -0.00001 0.00001 -0.00004 0.00010 -0.00006 -0.00005 -0.00005 0.00010 -0.00002 -0.00001 0.00003 0.00009 -0.00002 0.00008 0.00006 -0.00020 0.00000 -0.00005 0.00013 0.00014 -0.00014 -0.00009 0.00001 0.00008 -0.00004 0.00009 0.00002 -0.00018 0.00003 -0.00010 0.00010 0.00022 -0.00018 -0.00005 0.00000 -0.00033 -0.00044 -0.00014 0.00014 0.00003 0.00033 0.00011 0.00016 -0.00037 -0.00032 -0.00013 -0.00038 0.00040 0.00014 -0.00015 -0.00007 -0.00024 0.00002 0.00011 -0.00007 -0.00013 -0.00027 -0.00030 -0.00044 0.00009 0.00009 0.00028 0.00028 0.00072 0.00071 0.00085 0.00088 0.00087 0.00101 0.00070 0.00069 0.00083 0.00009 0.00020 0.00023 0.00004 0.00015 0.00018 -0.00077 -0.00065 -0.00082 -0.00051 -0.00039 -0.00057 0.00030 0.00034 0.00040 0.00045 0.00049 0.00055 -0.00084 -0.00063 -0.00082 -0.00083 -0.00062 -0.00081 0.00003 -0.00001 0.00004 0.00003 0.00004 -0.00007 0.00010 0.00003 -0.00009 -0.00004 0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00003 0.00002 -0.00001 -0.00005 0.00009 -0.00004 0.00011 0.00000 -0.00011 -0.00013 0.00014 0.00008 0.00002 -0.00008 -0.00003 -0.00006 0.00008 -0.00001 -0.00010 0.00000 0.00010 0.00004 -0.00012 0.00007 0.00002 -0.00012 0.00010 0.00011 -0.00008 -0.00003 -0.00006 0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00006 0.00004 -0.00001 -0.00010 0.00004 0.00012 -0.00002 0.00002 -0.00005 -0.00008 -0.00002 0.00011 -0.00012 0.00003 0.00008 -0.00005 0.00001 0.00007 -0.00003 0.00000 -0.00001 0.00051 0.00056 0.00064 0.00055 0.00059 0.00068 -0.00044 -0.00070 -0.00048 -0.00073 -0.00017 -0.00046 -0.00013 -0.00042 -0.00001 0.00010 -0.00006 0.00011 0.00022 0.00006 -0.00054 -0.00043 -0.00066 -0.00055 -0.00001 0.00020 0.00012 0.00033 0.00069 0.00069 0.00075 0.00059 0.00058 0.00064 0.00066 0.00065 0.00072 0.00057 0.00048 0.00050 0.00083 0.00074 0.00076 0.00025 0.00031 0.00029 0.00054 0.00060 0.00058 0.00093 0.00072 0.00088 0.00082 0.00061 0.00076 -0.00002 0.00003 -0.00001 -0.00023 -0.00018 -0.00022 0.00006 0.00000 0.00006 0.00006 -0.00003 -0.00017 0.00001 0.00014 -0.00019 -0.00013 0.00013 -0.00005 -0.00001 0.00001 0.00000 -0.00004 -0.00007 0.00000 -0.00005 0.00003 -0.00001 0.00005 0.00007 0.00001 0.00000 0.00006 -0.00001 0.00002 0.00008 0.00001 0.00000 -0.00001 0.00013 -0.00012 0.00007 0.00005 -0.00013 -0.00035 0.00010 0.00024 0.00007 -0.00020 0.00016 0.00003 0.00009 -0.00013 -0.00022 -0.00006 0.00030 0.00004 -0.00013 0.00008 -0.00002 -0.00002 0.00004 0.00005 -0.00013 0.00008 -0.00007 0.00001 0.00006 0.00007 -0.00002 0.00012 -0.00001 -0.00016 -0.00001 -0.00015 0.00017 0.00025 -0.00017 -0.00007 -0.00005 0.00000 -0.00006 0.00021 -0.00010 -0.00015 0.00011 -0.00015 0.00011 0.00029 -0.00020 -0.00005 -0.00001 0.00018 0.00011 0.00050 0.00069 0.00062 0.00101 -0.00033 -0.00053 -0.00085 -0.00105 -0.00029 -0.00085 0.00027 -0.00028 -0.00016 0.00003 -0.00031 0.00013 0.00032 -0.00002 -0.00066 -0.00070 -0.00096 -0.00099 0.00008 0.00029 0.00040 0.00061 0.00142 0.00140 0.00160 0.00147 0.00145 0.00165 0.00136 0.00134 0.00154 0.00066 0.00068 0.00073 0.00087 0.00089 0.00094 -0.00052 -0.00033 -0.00053 0.00003 0.00021 0.00001 0.00123 0.00106 0.00128 0.00126 0.00110 0.00131 -0.00086 -0.00060 -0.00083 -0.00107 -0.00080 -0.00103 2.38467 2.38479 2.38464 2.38474 2.82316 2.73026 2.69626 2.82309 2.73030 2.69626 2.94376 2.07694 2.07919 2.07911 2.07699 2.85961 2.88817 2.85962 2.88815 2.08414 2.08055 2.08301 2.08804 2.07809 2.08770 2.08408 2.08055 2.08306 2.08802 2.07809 2.08770 1.99156 2.12522 2.16633 1.99166 2.12510 2.16634 1.96348 1.89990 1.89957 1.91597 1.88933 1.89439 1.96303 1.89956 1.90007 1.88938 1.91625 1.89434 2.05414 2.12605 2.10269 2.13278 2.09806 2.05231 2.05423 2.12610 2.10254 2.13281 2.09823 2.05210 1.94026 1.87049 1.95684 1.92114 1.84394 1.93207 1.95280 1.86719 1.96650 1.89968 1.88192 1.89419 1.94026 1.87052 1.95679 1.92127 1.84398 1.93193 1.95269 1.86724 1.96653 1.89975 1.88189 1.89420 1.29079 -2.86482 -0.80298 -1.83785 0.28973 2.35156 -0.09675 3.01871 3.03154 -0.13618 3.01123 -0.14018 -0.11608 3.01569 1.29275 -0.80080 -2.86267 -1.83490 2.35473 0.29287 -0.09669 3.01853 3.03058 -0.13738 3.00971 -0.14187 -0.11651 3.01509 2.65551 -1.52824 0.53695 0.53707 2.63651 -1.58149 -1.52799 0.57145 2.63664 -1.96544 0.13460 2.25804 1.20338 -2.97976 -0.85632 2.09564 0.01661 -2.06361 -1.03633 -3.11536 1.08760 -1.96546 0.13477 2.25801 1.20361 -2.97935 -0.85610 2.09587 0.01679 -2.06349 -1.03594 -3.11502 1.08789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000020 0.005544 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496393e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 11 12 7 9 10 8 11 12 8 17 18 19 20 13 14 15 16 21 22 23 24 25 26 27 28 29 30 31 32 1.2619 1.262 1.2619 1.2619 1.494 1.4449 1.4268 1.4938 1.4449 1.4269 1.5577 1.0991 1.1003 1.1002 1.0991 1.5133 1.5284 1.5132 1.5284 1.1029 1.101 1.1023 1.1049 1.0997 1.1048 1.1028 1.101 1.1023 1.1049 1.0997 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 8 8 11 5 5 5 8 8 17 6 6 6 7 7 19 1 1 5 2 2 5 3 3 6 4 4 6 9 9 9 21 21 22 10 10 10 24 24 25 11 11 11 27 27 28 12 12 12 30 30 31 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 10 11 12 12 8 17 18 17 18 18 7 19 20 19 20 20 5 13 13 5 14 14 6 15 15 6 16 16 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.1083 121.759 124.1286 114.1095 121.756 124.1294 112.5187 108.8503 108.8237 109.773 108.2622 108.5318 112.4715 108.8319 108.8734 108.2663 109.7965 108.5205 117.6912 121.8211 120.4704 122.2002 120.2112 117.5864 117.6959 121.824 120.4622 122.2052 120.219 117.5732 111.1647 107.1725 112.1119 110.0733 105.659 110.7002 111.8959 106.9723 112.6579 108.8534 107.8299 108.5318 111.1688 107.1764 112.1039 110.0865 105.6609 110.6854 111.8894 106.9785 112.6571 108.8593 107.8271 108.5302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 5 17 17 17 18 18 18 1 1 1 5 5 5 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 8 17 18 8 17 18 1 13 1 13 2 14 2 14 7 19 20 7 19 20 3 15 3 15 4 16 4 16 6 19 20 6 19 20 6 19 20 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 30 31 32 30 31 73.9462 -164.1484 -46.036 -105.3409 16.5645 134.677 -5.5246 172.9899 173.7431 -7.7424 172.5475 -7.9835 -6.6663 172.8026 74.0787 -45.8844 -164.0011 -105.1392 134.8977 16.781 -5.502 172.9892 173.6946 -7.8142 172.439 -8.1455 -6.6986 172.7169 152.0683 -87.6416 30.6734 30.6876 150.9777 -90.7073 -87.6252 32.6649 150.9799 -112.6494 7.673 129.3345 68.8987 -170.7789 -49.1174 120.1011 0.9709 -118.2055 -59.3789 -178.5091 62.3144 -112.6828 7.6606 129.3013 68.8894 -170.7672 -49.1264 120.1338 0.9962 -118.1818 -59.2939 -178.4315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32O1O1O1O1NNCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s5;s2s5;s3s6;s4s6;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134448 0.000000 4.036352 6.641789 0.000000 6.704447 7.090816 4.162340 0.000000 2.346379 2.355851 4.519106 5.550717 0.000000 4.544122 5.507750 2.346487 2.378744 3.725331 0.000000 2.866080 3.601152 3.477946 4.181687 1.465915 2.442429 0.000000 3.504588 4.159271 2.832700 3.602892 2.452390 1.437441 1.521612 0.000000 1.234621 2.914160 4.670601 6.622589 1.417569 4.559924 2.502797 3.299803 0.000000 3.611023 1.232578 5.760359 6.049468 1.417023 4.543608 2.485774 3.282302 2.460167 0.000000 4.695827 6.586615 1.234676 2.942453 4.563849 1.430012 3.293727 2.482597 5.071066 5.625604 0.000000 5.807458 6.035495 3.622699 1.232642 4.572942 1.431012 3.296846 2.485645 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4.058656 3.752830 3.058279 2.477643 0.000000 4.150469 3.731634 3.807961 3.865758 2.668305 2.105696 2.150776 1.092728 3.673161 3.032710 3.349701 2.651051 4.721409 3.475861 4.583627 2.430065 2.538839 3.055967 1.746287 0.000000 3.012545 2.410822 6.367215 8.162834 2.873174 6.081945 4.239453 4.665314 2.150161 2.942730 6.751745 7.050458 1.092690 4.425873 8.252354 6.932952 4.989633 4.643978 4.319474 4.586108 0.000000 2.461525 3.726023 6.423290 8.748244 3.394865 6.629216 4.626952 5.341706 2.130289 3.894554 7.023005 7.750404 1.095502 5.252733 8.494196 7.940780 5.421125 4.629498 4.919135 5.593721 1.764281 0.000000 3.129287 2.459218 6.819479 8.285381 2.752336 6.443731 4.160262 5.118227 2.160442 2.689354 7.135800 7.317061 1.092950 3.863169 8.571833 7.331954 4.664528 4.425706 5.048386 5.185328 1.808963 1.758740 0.000000 4.735400 3.152573 6.271131 5.596014 2.679434 4.823092 2.858892 4.051516 3.842673 2.157640 5.899635 4.969488 4.451678 1.093232 6.941816 4.942646 2.214213 3.473360 4.831970 4.020849 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4.920552 4.929927 1.104891 4.304459 5.040065 3.540501 2.179810 6.079429 7.038834 7.019532 5.591676 5.567307 4.029722 5.204483 5.913299 4.616664 0.000000 6.746662 6.269739 5.721454 2.484988 5.494958 3.415449 4.916356 4.007921 6.504190 5.480982 4.657492 2.127619 7.564845 4.981007 5.012722 1.099672 4.649739 5.846453 4.844086 3.478296 7.300596 8.375653 8.042039 5.564772 5.471726 3.907442 4.921070 6.102541 4.676067 1.793199 0.000000 5.307215 4.503397 5.070414 3.159394 3.792266 2.877338 3.453469 2.878730 4.878235 3.694895 4.286069 2.203922 5.880975 3.332548 5.122231 1.104763 3.239421 4.496874 3.863299 2.236664 5.650599 6.757725 6.288005 4.028981 3.908831 2.342824 5.095183 6.145800 5.121853 1.785687 1.789404 0.000000 0.8214447 0.3023878 0.2498292 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7551 LenP2D= 24693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.92D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -799.540320978543 -799.071234964131 0.469086014412 -799.912302388395 -0.841067424264 -800.064360262425 -0.152057874031 -800.074230733976 -0.009870471551 -800.078241293282 -0.004010559307 -800.078592834244 -0.000351540962 -800.078635946687 -0.000043112443 -800.078639965690 -0.000004019003 -800.078564726281 0.000075239409 -800.078563228657 0.000001497624 -800.078565367867 -0.000002139210 -800.078565375967 -0.000000008100 -800.078565389207 -0.000000013240 -800.078565389907 -0.000000000700 -800.078565390040 -0.000000000133 -800.078565390036 0.000000000004 -800.078565390076 -0.000000000039 -800.078565390 18 7.973274281826e+02 -4.177849741112e+03 1.426517458183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.30409681e-02 -1.86006908e+00 1.94507627e-02 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 8 8 8 8 7 7 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 -0.031480021 0.023160596 0.010013097 0.027477081 0.000712849 -0.026470934 0.030692363 0.022652018 -0.009432796 -0.026362851 0.005195321 0.025205679 0.003480370 -0.004301445 0.002462422 -0.030379164 -0.003187877 0.006878814 0.001578049 0.012292570 0.011871951 0.013552508 0.009383381 -0.016772121 0.025457833 -0.006235669 -0.014251566 -0.016930547 -0.015841995 0.018873619 -0.020802690 -0.008549140 0.012900547 0.021435377 -0.011481046 -0.021699859 0.007260237 0.007431725 0.002591326 -0.000725917 -0.000814403 0.004414932 -0.004976881 0.003387810 -0.003019850 0.000578327 -0.001651626 -0.003969249 0.001895856 -0.005909677 0.002941646 -0.000605677 0.006217983 0.000082380 0.000690633 0.006353183 0.000222905 -0.001254114 -0.006024920 -0.003090953 0.004104567 -0.007244005 -0.001995536 -0.003403509 0.006222496 0.001656845 0.005803938 -0.008101245 -0.002712353 -0.005618016 0.000138556 0.006801179 0.002800488 -0.001718653 -0.003883078 -0.008042475 -0.005758478 0.001361393 -0.004373830 -0.006997335 0.002544529 0.003596019 0.005859794 -0.001526900 -0.006397343 -0.007866418 0.002217102 0.005695076 0.000288029 -0.006543794 -0.002806933 -0.001840562 0.003719141 0.008061248 -0.005771820 -0.001390519 0.031480021 0.011461582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.103675791889 -800.103713798570 -0.000038006682 -800.103713867346 -0.000000068776 -800.103713920361 -0.000000053015 -800.103713989398 -0.000000069037 -800.103713995729 -0.000000006331 -800.103713995867 -0.000000000138 -800.103713995885 -0.000000000018 -800.103713995915 -0.000000000030 -800.103713996 9 7.964252344814e+02 -4.164473954557e+03 1.420599668004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.766593 -18.766567 -18.762901 -18.762898 -14.069037 -14.069006 -10.036157 -10.036152 -10.027365 -10.027356 -9.955103 -9.955023 -9.926738 -9.926733 -9.903521 -9.903518 -0.988297 -0.987045 -0.969332 -0.969030 -0.875859 -0.865157 -0.718990 -0.707326 -0.706131 -0.679787 -0.664784 -0.608727 -0.590354 -0.589139 -0.494578 -0.474488 -0.466532 -0.459782 -0.453514 -0.443970 -0.436965 -0.421380 -0.410998 -0.401127 -0.397425 -0.392235 -0.392160 -0.380336 -0.379926 -0.374276 -0.366138 -0.359529 -0.355031 -0.347777 -0.347520 -0.340383 -0.339364 -0.323756 -0.319864 -0.261672 -0.240874 -0.236057 -0.230579 -0.223161 -0.222748 -0.085499 -0.084746 -0.033189 -0.026147 0.036315 0.052109 0.075341 0.079781 0.092873 0.093433 0.099589 0.100887 0.108622 0.114462 0.122729 0.123441 0.137083 0.140269 0.140589 0.156825 0.160660 0.168688 0.170565 0.171710 0.174673 0.183718 0.185286 0.202161 0.211221 0.220127 0.224729 0.227859 0.242599 0.242652 0.251946 0.258700 0.262095 0.265622 0.275924 0.294491 0.302332 0.306721 0.308200 0.334136 0.337238 0.343430 0.345774 0.352159 0.364534 0.374599 0.382682 0.388653 0.392944 0.415107 0.427904 0.439236 0.456778 0.457147 0.471744 0.477544 0.481546 0.498927 0.502271 0.519278 0.603088 0.612879 0.619815 0.638393 0.646114 0.658155 0.685971 0.706877 0.735451 0.737027 0.741629 0.745338 0.763794 0.809487 0.813310 0.842597 0.847838 0.859820 0.877441 0.879089 0.895775 0.901658 0.913578 0.956303 0.962932 0.967111 1.024398 1.035091 1.064638 1.065179 1.073132 1.074753 1.080241 1.086368 1.113516 1.124248 1.130569 1.184550 1.195661 1.223839 1.260187 1.285438 1.302172 1.313680 1.333015 1.422443 1.530562 1.626175 1.655604 1.656188 1.683961 22.347780 22.371022 22.389620 22.407901 22.501981 22.588485 22.596339 22.618663 22.619952 22.628086 31.460175 31.460482 41.516577 41.526117 41.528980 41.532500 29.116933 29.116936 29.116929 29.116947 22.045715 22.045715 15.959033 15.959185 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0.0159 -5.3203 -6.6721 11.9925 -0.0028 3.8156 0.0159 0.3235 -8.9149 0.2102 -0.6774 77.4368 -0.0823 -0.1169 -1.3119 0.0952 -2.3764 -4095.2717 -1355.3068 -446.5058 4.7169 -18.1847 6.2190 0.0578 38.7722 0.4144 -990.8023 -696.2151 -288.2884 0.8556 52.5591 1.4962 0 -800.103714 5.731E-9 3.185E-5 -3.9555351,-4.9605734,8.9161084,-0.0021176,2.8368035,0.0117934 C01 [X(C10H16N2O4)] -0.0049062 -1.1704142 -0.0004152 @ -0.000027732 0.000045598 -0.000012794 0.000001566 0.000006017 0.000021046 0.000024947 0.000043356 0.000031012 -0.000037684 0.000003349 0.000026012 0.000007704 0.000054126 -0.000021371 -0.000075585 0.000008574 0.000035030 0.000035111 0.000017929 0.000078169 0.000041983 0.000028762 -0.000075381 -0.000010721 -0.000118737 0.000043469 -0.000013623 -0.000024440 -0.000044624 0.000012114 -0.000117335 -0.000062312 0.000038091 0.000057751 -0.000054040 -0.000038535 0.000020653 -0.000015987 0.000031718 0.000020345 -0.000038759 0.000017136 0.000020623 -0.000025598 -0.000005309 -0.000000103 0.000068918 0.000003578 0.000007360 -0.000010109 -0.000022614 0.000001644 -0.000012116 0.000012857 0.000014544 0.000014486 -0.000003835 -0.000016769 0.000022517 0.000015564 -0.000005079 0.000007306 0.000001593 0.000002825 0.000009528 0.000019673 -0.000006664 0.000011238 -0.000001485 -0.000001198 0.000019863 -0.000009611 -0.000007859 0.000016925 -0.000006489 -0.000008530 0.000004310 -0.000015509 -0.000009641 0.000010363 0.000004978 -0.000003922 0.000002286 -0.000012266 -0.000015691 0.000000845 -0.000004238 -0.000000493 -0.000024842 0.000007712 -0.000006895 -0.000015508 0.000008912 -0.000010101 -0.000009882 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32O1O1O1O1NNCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s5;s2s5;s3s6;s4s6;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000066347 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32O1O1O1O1NNCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s5;s2s5;s3s6;s4s6;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8215.inp" -scrdir="/scratch/" chk=000066347-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 000066347 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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| 0.000130 0.000036 0.009583 0.003648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.715880e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.3453748590 192 448 192 61 61 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 32 32 32 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32O1O1O1O1NNCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s5;s2s5;s3s6;s4s6;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.158341 0.000000 4.128353 6.685150 0.000000 6.682953 7.193857 4.158425 0.000000 2.318315 2.355270 4.380979 5.724262 0.000000 4.379201 5.726485 2.318388 2.355345 3.804070 0.000000 2.655639 3.710903 2.986256 4.571102 1.493968 2.537092 0.000000 2.984209 4.574126 2.655704 3.710708 2.537895 1.493840 1.557704 0.000000 1.261879 2.915712 4.776184 6.743375 1.444881 4.599954 2.466382 3.153820 0.000000 3.645004 1.261972 5.536369 6.096900 1.426794 4.595288 2.551782 3.541224 2.537064 0.000000 4.775362 6.745297 1.261864 2.915920 4.600649 1.444914 3.154250 2.466318 5.243209 5.561028 0.000000 5.534158 6.098227 3.645101 1.261916 4.593827 1.426870 3.538769 2.551698 5.559507 5.032779 2.537170 0.000000 2.428164 2.735467 6.276750 8.098357 2.568099 6.043763 3.880409 4.583506 1.513259 3.019922 6.752116 6.890817 0.000000 4.841736 2.422734 5.654203 5.491916 2.528126 4.495447 2.927835 3.899024 3.892912 1.528390 5.452543 4.643842 4.530982 0.000000 6.276069 8.099913 2.428176 2.735853 6.044096 2.568013 4.583515 3.880255 6.752019 6.891849 1.513248 3.019912 8.258988 6.568685 0.000000 5.651430 5.494748 4.841677 2.422760 4.494219 2.527994 3.896792 2.927696 5.450902 4.644955 3.892778 1.528369 6.567755 4.339191 4.530610 0.000000 3.724300 3.885663 3.288020 4.179383 2.121560 2.602343 1.099097 2.189251 3.377950 2.625842 3.213490 3.321747 4.658326 2.385511 4.440530 3.765767 0.000000 2.452673 4.412352 2.524971 5.147589 2.122091 2.999297 1.100266 2.170524 2.620391 3.330580 3.118659 4.228159 4.051620 3.774220 4.549232 4.825122 1.785303 0.000000 2.523030 5.150733 2.450738 4.413326 3.000275 2.122043 2.170537 1.100210 3.118634 4.230523 2.619436 3.331602 4.549542 4.827044 4.050981 3.775313 3.037082 2.322888 0.000000 3.284789 4.184712 3.724019 3.886395 2.603762 2.121744 2.189553 1.099098 3.212736 3.326252 3.377819 2.626644 4.440504 3.770023 4.658099 2.386330 2.731986 3.037316 1.785130 0.000000 3.113934 2.493883 6.850217 8.167682 2.945817 6.268387 4.330573 4.815504 2.170571 3.076829 7.163012 6.931915 1.102861 4.587124 8.646403 6.370467 5.054064 4.728743 4.871410 4.416267 0.000000 2.507784 3.828139 6.593830 8.802091 3.442894 6.632245 4.570162 5.156420 2.118001 4.087203 7.206069 7.590961 1.100982 5.583863 8.718183 7.346145 5.453335 4.540819 4.895464 5.093421 1.806091 0.000000 3.210425 2.481043 6.756376 8.542261 2.830039 6.571041 4.201637 5.185647 2.181890 2.926405 7.245920 7.384151 1.102255 4.333045 8.730895 7.085073 4.789304 4.341859 5.289284 5.105338 1.757127 1.812475 0.000000 5.029790 3.161451 5.402588 5.617026 2.845268 4.606696 2.938134 4.157031 4.194529 2.194614 5.306370 4.900123 4.931562 1.104910 6.358723 4.919109 2.179694 3.539193 5.041063 4.307833 5.205978 5.915000 4.618761 0.000000 5.721393 2.484774 6.749502 6.267519 3.415458 5.496634 4.008037 4.918859 4.657475 2.127555 6.506096 5.480593 5.012919 1.099672 7.566101 4.982012 3.477507 4.842885 5.848705 4.654495 4.921314 6.102759 4.676439 1.793147 0.000000 5.069821 3.159515 5.310870 4.501359 2.877013 3.794271 2.878934 3.455942 4.285527 2.203948 4.880907 3.694300 5.121715 1.104760 5.883039 3.332272 2.235638 3.862804 4.499126 3.243483 5.094402 6.145237 5.121722 1.785731 1.789420 0.000000 6.849096 8.168566 3.114148 2.492929 6.268137 2.945675 4.814895 4.330377 7.162388 6.932314 2.170579 3.076247 8.645919 6.370860 1.102817 4.586756 4.415656 4.870011 4.727941 5.054313 9.019308 9.205912 9.008762 6.078246 7.301381 5.652393 0.000000 6.593902 8.803817 2.507879 3.828526 6.633215 3.442881 5.157249 4.570139 7.206602 7.592365 2.118043 4.087250 8.718692 7.347634 1.100983 5.583500 5.094715 4.896109 4.539961 5.453000 9.206841 9.076110 9.186464 7.039214 8.377359 6.760335 1.806201 0.000000 6.755478 8.544119 3.210225 2.482741 6.571163 2.829845 5.185317 4.201313 7.245686 7.385198 2.181814 2.926755 8.730828 7.085647 1.102298 4.332426 5.104487 5.289072 4.341696 4.788579 9.009168 9.185889 9.289371 7.018695 8.043016 6.289433 1.757148 1.812348 0.000000 5.400314 5.622041 5.028745 3.161551 4.606717 2.844381 4.155551 2.937843 5.305801 4.902998 4.193363 2.194501 6.359135 4.920552 4.929927 1.104891 4.304460 5.040065 3.540501 2.179811 6.079429 7.038833 7.019531 5.591677 5.567307 4.029722 5.204483 5.913299 4.616664 0.000000 6.746661 6.269739 5.721454 2.484988 5.494957 3.415449 4.916355 4.007920 6.504190 5.480981 4.657492 2.127619 7.564844 4.981006 5.012722 1.099672 4.649739 5.846452 4.844085 3.478296 7.300596 8.375652 8.042038 5.564772 5.471726 3.907441 4.921070 6.102541 4.676067 1.793199 0.000000 5.307215 4.503397 5.070414 3.159393 3.792267 2.877339 3.453469 2.878730 4.878236 3.694895 4.286070 2.203923 5.880975 3.332548 5.122232 1.104763 3.239422 4.496874 3.863299 2.236665 5.650600 6.757725 6.288004 4.028982 3.908831 2.342823 5.095184 6.145800 5.121853 1.785687 1.789404 0.000000 C10H16N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,15,16,7,8,9,10,11,12,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32O1O1O1O1NNCCC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s5;s2s5;s3s6;s4s6;s9;s10;s11;s12;s7;s7;s8;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8214447 0.3023878 0.2498293 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7551 LenP2D= 24693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.92D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -799.568845044756 -798.990989525246 0.577855519510 -799.745353438378 -0.754363913132 -800.098931817419 -0.353578379042 -800.100239341962 -0.001307524543 -800.103372966337 -0.003133624374 -800.103539855458 -0.000166889121 -800.103646807154 -0.000106951697 -800.103654495406 -0.000007688251 -800.103721650038 -0.000067154633 -800.103721870423 -0.000000220385 -800.103721968344 -0.000000097921 -800.103722018576 -0.000000050232 -800.103722061378 -0.000000042802 -800.103722061854 -0.000000000476 -800.103722061863 -0.000000000009 -800.103722061878 -0.000000000015 -800.103722062 17 7.964252151722e+02 -4.164473891321e+03 1.420599579228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 2.66D+02 9.36D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 1.61D+02 2.71D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 3.23D-01 4.82D-02. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 1.77D-04 1.18D-03. 57 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 1.13D-08 7.96D-06. 3 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 7.71D-13 9.61D-08. 2 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 2.77D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.568 -0.001 143.963 9.134 -0.004 99.075 263.908 0.005 291.215 16.485 -0.027 163.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1858S 2017-05-31T00:02:26.000+02:00 -18.76660 -18.76657 -18.76290 -18.76290 -14.06904 -14.06901 -10.03616 -10.03616 -10.02737 -10.02736 -9.95511 -9.95502 -9.92674 -9.92673 -9.90352 -9.90352 -0.98830 -0.98705 -0.96933 -0.96903 -0.87586 -0.86516 -0.71899 -0.70733 -0.70613 -0.67979 -0.66478 -0.60873 -0.59035 -0.58914 -0.49458 -0.47449 -0.46653 -0.45978 -0.45352 -0.44397 -0.43697 -0.42138 -0.41100 -0.40113 -0.39743 -0.39224 -0.39216 -0.38034 -0.37993 -0.37428 -0.36614 -0.35953 -0.35503 -0.34778 -0.34752 -0.34039 -0.33937 -0.32376 -0.31986 -0.26167 -0.24088 -0.23606 -0.23058 -0.22316 -0.22275 -0.08550 -0.08475 -0.03319 -0.02615 0.03632 0.05211 0.07533 0.07978 0.09287 0.09343 0.09959 0.10089 0.10862 0.11446 0.12273 0.12344 0.13708 0.14027 0.14059 0.15683 0.16066 0.16868 0.17056 0.17171 0.17467 0.18371 0.18528 0.20216 0.21122 0.22013 0.22472 0.22785 0.24258 0.24263 0.25194 0.25870 0.26209 0.26562 0.27592 0.29448 0.30232 0.30670 0.30820 0.33413 0.33723 0.34342 0.34577 0.35213 0.36453 0.37459 0.38268 0.38864 0.39293 0.41510 0.42788 0.43923 0.45677 0.45714 0.47174 0.47753 0.48155 0.49891 0.50226 0.51928 0.60308 0.61288 0.61982 0.63839 0.64611 0.65815 0.68598 0.70687 0.73544 0.73702 0.74161 0.74532 0.76379 0.80948 0.81330 0.84260 0.84784 0.85982 0.87745 0.87909 0.89577 0.90166 0.91358 0.95629 0.96293 0.96711 1.02440 1.03510 1.06463 1.06518 1.07313 1.07476 1.08024 1.08637 1.11352 1.12425 1.13057 1.18455 1.19566 1.22384 1.26018 1.28543 1.30216 1.31368 1.33301 1.42244 1.53056 1.62617 1.65560 1.65618 1.68396 22.34778 22.37102 22.38962 22.40790 22.50198 22.58849 22.59634 22.61866 22.61995 22.62808 31.46017 31.46048 41.51657 41.52611 41.52898 41.53250 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 O O O O N N 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 -0.238174 -0.234512 -0.238084 -0.234424 -0.175284 -0.175291 -0.388584 -0.388785 0.271042 0.222210 0.270882 0.222108 -0.737087 -0.789717 -0.737101 -0.789647 0.232004 0.316390 0.316609 0.231975 0.262137 0.244255 0.253294 0.250880 0.275158 0.236016 0.262243 0.244280 0.253172 0.250872 0.275133 0.236030 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 O O O O N N C C C C C C C C C C -0.238174 -0.234512 -0.238084 -0.234424 -0.175284 -0.175291 0.159809 0.159799 0.271042 0.222210 0.270882 0.222108 0.022598 -0.027663 0.022593 -0.027612 0.00000 -4.29191259e-04 1.17041921e+00 2.00729248e-03 1.61568007e+02 -1.26870680e-03 1.43963103e+02 9.13371571e+00 -4.24193450e-03 9.90754829e+01 -2.5758 -0.0003 0.0004 0.0008 6.0233 12.3719 17.6884 39.0935 44.6239 1 2 3 4 5 6 7 8 9 10 11 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