Gaussian 09 GINC-KIMIK2131 CBGUSER 000052841 EM64L-G09RevD.01 18-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 190.13389999999993 0 1 AuxInfo=1/0/N:7,15,13,14,11,12,9,5,6,8,10,4,3,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.2/rA:30OON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18355.inp" -scrdir="/scratch/" chk=000052841.chk nprocshared=8 mem=31GB #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 000052841 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 5 8 6 8 4 9 5 6 7 16 17 18 19 20 21 22 23 24 10 25 11 12 13 26 14 27 15 28 15 29 30 1.4285 1.4247 1.4287 1.4246 1.4734 1.2852 1.5335 1.5333 1.5278 1.0926 1.0984 1.0971 1.0957 1.0966 1.0943 1.0964 1.0938 1.0972 1.4528 1.1033 1.3956 1.3955 1.395 1.087 1.3949 1.0867 1.3948 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 3 3 3 5 5 6 1 1 1 4 4 16 2 2 2 4 4 18 4 4 4 20 20 21 1 1 1 2 2 23 3 3 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 8 8 9 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 2 23 24 23 24 24 10 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 110.9224 110.9209 112.5494 108.2875 107.7057 107.8656 110.6006 111.2322 111.0035 110.917 107.2827 107.6859 115.1183 109.8733 105.5903 110.9339 108.3466 107.5183 111.3162 111.112 107.4509 110.3655 113.8627 111.1908 106.1115 107.3273 107.6503 112.4673 107.5894 110.6942 107.5879 110.6553 107.6288 121.5989 124.4722 113.9251 120.0577 120.0443 119.898 120.0546 120.8943 119.0512 120.0517 121.6921 118.2562 119.9945 120.011 119.9945 119.9999 120.0272 119.973 120.0013 120.0001 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 8 8 8 6 6 6 9 9 9 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 25 25 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 8 8 8 6 6 6 8 8 8 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 2 23 24 4 18 19 1 23 24 5 6 7 10 25 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -55.054 178.4447 65.2012 62.0556 -179.642 -62.2956 55.0176 -67.4557 176.696 -62.0272 179.6695 62.3455 -59.9971 -179.6338 60.4843 179.9712 -0.7918 -68.5421 53.4938 172.5121 49.2592 171.2951 -69.6865 173.0964 -64.8677 54.1507 68.9145 -170.3531 -50.6348 -49.2427 71.4897 -168.792 -173.2113 -52.4789 67.2393 170.3416 -70.4565 51.3527 -71.0432 48.1587 169.9678 52.5647 171.7666 -66.4243 -179.9978 0.0085 0.6903 -179.3033 -179.9874 0.008 0.0062 -179.9983 179.9908 -0.0083 -0.0028 179.998 -0.0072 179.993 179.9973 -0.0025 0.0004 179.9961 179.9996 -0.0048 0.0047 -179.9946 -179.9954 0.0052 -0.0013 179.998 -179.997 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6658 LenP2D= 22369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.10D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00352 0.00733 0.01180 0.01352 0.01912 0.02142 0.02152 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02238 0.03120 0.03733 0.03783 0.04524 0.05322 0.05484 0.05512 0.05762 0.05962 0.06228 0.07723 0.08264 0.09266 0.09684 0.11171 0.11495 0.11739 0.12092 0.12293 0.14015 0.15275 0.15964 0.15999 0.16000 0.16001 0.16012 0.16076 0.16179 0.16273 0.16915 0.17913 0.20687 0.21999 0.22007 0.22749 0.23508 0.25019 0.26911 0.27727 0.29143 0.30564 0.32578 0.33469 0.33968 0.33988 0.34025 0.34093 0.34166 0.34344 0.34377 0.34607 0.35169 0.35213 0.35259 0.35270 0.35291 0.35819 0.37531 0.38394 0.38560 0.40772 0.42205 0.42368 0.44138 0.46382 0.46433 0.46485 0.48324 0.75206 RFO step: Lambda=-2.23502989D-07. 1 2 3 0.00117090 0.00000151 0.00000000 0.00000050 0.00000032 0.00000032 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.79649 2.75022 2.78239 2.74783 2.80914 2.47069 2.94885 2.94951 2.92163 2.08446 2.10219 2.10346 2.07992 2.08949 2.08785 2.08501 2.07487 2.11132 2.79780 2.09177 2.68477 2.68812 2.66856 2.07394 2.66136 2.06912 2.67217 2.07055 2.67987 2.07112 2.07111 1.92046 1.91565 2.12014 2.02967 1.88332 1.85884 1.88658 1.89917 1.90357 1.97746 1.83783 1.90285 1.93164 1.90830 1.90366 1.95202 1.91183 1.84982 1.90708 1.92307 1.91940 1.95107 1.92559 1.91211 1.89554 1.90272 1.87508 1.95620 1.86362 1.90858 1.86674 1.91101 1.95776 2.11872 2.14524 2.01921 2.07886 2.12456 2.07976 2.10409 2.08301 2.09608 2.09871 2.06195 2.12253 2.09290 2.09485 2.09543 2.09900 2.09386 2.09032 2.09190 2.09554 2.09575 -0.94713 -3.06052 1.18212 1.06506 3.10377 -1.05747 1.02012 -1.09693 3.11626 -1.10978 3.13657 1.01136 0.46118 -1.66075 2.58064 3.13278 -0.00163 -1.26544 0.79419 2.89154 0.85477 2.91440 -1.27143 2.91981 -1.30374 0.79361 1.32244 -2.84096 -0.73028 -0.88595 1.23383 -2.93867 -2.94818 -0.82840 1.28229 3.05333 -1.11861 0.94222 -1.02925 1.08200 -3.14035 1.02506 3.13630 -1.08605 -3.12843 0.01441 0.00647 -3.13387 -3.13983 0.00475 0.00054 -3.13807 3.13865 -0.00238 -0.00168 3.14046 0.00101 -3.13993 3.13960 -0.00134 0.00127 -3.14022 -3.14090 0.00080 -0.00144 3.14063 3.13950 -0.00162 0.00030 3.14142 -3.14140 -0.00028 0.00001 -0.00011 0.00009 0.00011 0.00006 0.00002 -0.00004 -0.00011 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00001 0.00012 0.00015 -0.00001 0.00000 -0.00012 0.00008 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 -0.00007 -0.00010 -0.00011 -0.00010 0.00006 -0.00007 0.00036 -0.00004 0.00020 0.00000 0.00003 -0.00014 -0.00005 -0.00020 -0.00002 0.00006 0.00014 0.00002 0.00000 -0.00008 0.00010 0.00011 -0.00002 -0.00006 -0.00005 0.00000 0.00008 0.00011 -0.00007 -0.00011 -0.00001 0.00013 -0.00005 -0.00008 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00016 0.00000 -0.00005 -0.00031 -0.00035 -0.00025 0.00017 0.00014 0.00012 0.00008 0.00003 0.00015 -0.00091 -0.00084 -0.00114 0.00069 0.00087 0.00032 0.00057 0.00044 0.00015 0.00040 0.00027 0.00057 0.00083 0.00070 -0.00043 -0.00049 -0.00039 -0.00027 -0.00033 -0.00023 -0.00042 -0.00048 -0.00038 -0.00062 -0.00063 -0.00057 -0.00085 -0.00086 -0.00080 -0.00061 -0.00062 -0.00056 0.00009 0.00013 -0.00007 -0.00004 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00009 0.00000 -0.00006 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00006 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00039 0.00026 0.00038 0.00024 0.00005 -0.00023 -0.00051 0.00004 -0.00008 0.00002 -0.00005 -0.00002 0.00003 -0.00005 -0.00007 0.00001 -0.00016 -0.00009 -0.00006 -0.00006 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00023 -0.00024 0.00014 0.00003 -0.00018 -0.00004 -0.00018 0.00025 0.00014 -0.00021 -0.00008 0.00013 0.00003 -0.00003 -0.00010 -0.00003 -0.00005 0.00006 0.00037 -0.00026 0.00022 -0.00020 -0.00012 -0.00004 0.00000 0.00014 -0.00009 0.00030 0.00010 -0.00009 -0.00022 0.00001 -0.00008 0.00000 0.00009 0.00006 -0.00007 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00013 -0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00011 0.00007 0.00002 0.00005 0.00029 0.00034 0.00034 0.00070 -0.00024 -0.00050 -0.00033 0.00214 0.00207 0.00187 0.00115 -0.00165 0.00002 -0.00006 0.00001 0.00012 0.00004 0.00011 0.00030 0.00022 0.00029 -0.00013 -0.00019 -0.00024 -0.00030 -0.00036 -0.00041 -0.00020 -0.00026 -0.00031 -0.00016 -0.00019 -0.00022 -0.00021 -0.00025 -0.00027 -0.00022 -0.00025 -0.00028 -0.00147 -0.00156 0.00114 0.00105 -0.00014 -0.00005 -0.00005 0.00004 0.00011 0.00013 0.00001 0.00003 0.00009 0.00004 0.00000 -0.00005 -0.00001 -0.00004 -0.00003 -0.00006 -0.00009 -0.00006 -0.00004 -0.00001 0.00005 0.00002 0.00007 0.00004 0.00004 -0.00045 0.00024 0.00050 0.00039 0.00004 -0.00024 -0.00063 0.00012 -0.00006 -0.00001 -0.00004 -0.00001 0.00004 -0.00005 -0.00007 0.00001 -0.00014 -0.00006 -0.00007 -0.00006 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00013 -0.00031 0.00004 -0.00009 -0.00029 0.00002 -0.00025 0.00061 0.00010 -0.00001 -0.00008 0.00016 -0.00011 -0.00007 -0.00029 -0.00005 0.00000 0.00020 0.00038 -0.00026 0.00014 -0.00011 -0.00001 -0.00006 -0.00006 0.00009 -0.00009 0.00038 0.00021 -0.00016 -0.00033 -0.00001 0.00005 -0.00005 0.00002 0.00006 -0.00004 -0.00002 0.00002 0.00004 -0.00006 0.00001 0.00015 -0.00017 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00015 -0.00010 0.00002 -0.00029 -0.00030 0.00004 0.00051 0.00048 0.00081 -0.00015 -0.00047 -0.00017 0.00123 0.00124 0.00072 0.00184 -0.00078 0.00034 0.00051 0.00045 0.00027 0.00044 0.00038 0.00087 0.00105 0.00098 -0.00056 -0.00068 -0.00063 -0.00057 -0.00069 -0.00064 -0.00063 -0.00075 -0.00070 -0.00078 -0.00083 -0.00079 -0.00106 -0.00111 -0.00107 -0.00083 -0.00088 -0.00084 -0.00138 -0.00143 0.00107 0.00101 -0.00011 0.00001 -0.00006 0.00007 0.00007 0.00003 0.00001 -0.00003 0.00010 0.00006 -0.00003 -0.00007 -0.00001 -0.00003 0.00003 0.00001 -0.00009 -0.00007 -0.00006 -0.00004 0.00005 0.00003 0.00007 0.00005 2.79653 2.74977 2.78263 2.74833 2.80953 2.47073 2.94862 2.94888 2.92175 2.08440 2.10218 2.10342 2.07990 2.08953 2.08780 2.08495 2.07488 2.11118 2.79774 2.09170 2.68471 2.68808 2.66857 2.07391 2.66135 2.06909 2.67211 2.07053 2.67986 2.07109 2.07110 1.92047 1.91552 2.11983 2.02971 1.88323 1.85855 1.88660 1.89892 1.90418 1.97756 1.83782 1.90278 1.93181 1.90819 1.90359 1.95173 1.91178 1.84982 1.90728 1.92345 1.91915 1.95121 1.92548 1.91210 1.89549 1.90266 1.87517 1.95611 1.86400 1.90880 1.86658 1.91067 1.95775 2.11877 2.14519 2.01922 2.07892 2.12452 2.07975 2.10411 2.08305 2.09602 2.09872 2.06210 2.12236 2.09290 2.09486 2.09543 2.09900 2.09389 2.09030 2.09189 2.09555 2.09574 -0.94697 -3.06062 1.18214 1.06477 3.10348 -1.05743 1.02063 -1.09645 3.11707 -1.10993 3.13610 1.01119 0.46241 -1.65952 2.58136 3.13463 -0.00241 -1.26510 0.79470 2.89199 0.85504 2.91484 -1.27105 2.92068 -1.30270 0.79459 1.32188 -2.84164 -0.73090 -0.88652 1.23315 -2.93931 -2.94881 -0.82914 1.28159 3.05255 -1.11944 0.94143 -1.03031 1.08089 -3.14142 1.02423 3.13542 -1.08689 -3.12981 0.01298 0.00754 -3.13286 -3.13994 0.00476 0.00049 -3.13800 3.13873 -0.00235 -0.00167 3.14044 0.00111 -3.13987 3.13957 -0.00140 0.00126 -3.14025 -3.14087 0.00081 -0.00153 3.14056 3.13944 -0.00165 0.00036 3.14145 -3.14132 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000023 0.005034 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.203370e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 5 8 6 8 4 9 5 6 7 16 17 18 19 20 21 22 23 24 10 25 11 12 13 26 14 27 15 28 15 29 30 1.4798 1.4554 1.4724 1.4541 1.4865 1.3074 1.5605 1.5608 1.5461 1.103 1.1124 1.1131 1.1006 1.1057 1.1048 1.1033 1.098 1.1173 1.4805 1.1069 1.4207 1.4225 1.4121 1.0975 1.4083 1.0949 1.414 1.0957 1.4181 1.096 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 6 4 3 3 3 5 5 6 1 1 1 4 4 16 2 2 2 4 4 18 4 4 4 20 20 21 1 1 1 2 2 23 3 3 10 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 8 8 9 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 2 23 24 23 24 24 10 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 110.0343 109.7587 121.475 116.2917 107.9061 106.5035 108.0928 108.8143 109.0664 113.3001 105.2998 109.0254 110.675 109.3373 109.0719 111.8426 109.5398 105.9867 109.2679 110.1838 109.9738 111.788 110.3279 109.5556 108.6066 109.0177 107.4342 112.0818 106.7775 109.3539 106.956 109.4926 112.1715 121.3939 122.9129 115.692 119.1101 121.7283 119.1616 120.5557 119.3475 120.0966 120.2471 118.141 121.6119 119.9146 120.0262 120.0592 120.2639 119.9694 119.7667 119.8569 120.0657 120.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 8 8 8 6 6 6 9 9 9 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 25 25 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 8 8 8 6 6 6 8 8 8 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 16 17 2 23 24 4 18 19 1 23 24 5 6 7 10 25 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -54.2663 -175.3547 67.7304 61.0235 177.833 -60.5886 58.4484 -62.8495 178.5484 -63.5857 179.7121 57.9468 26.4236 -95.1542 147.8597 179.4952 -0.0934 -72.5044 45.5039 165.6733 48.9745 166.9828 -72.8479 167.2927 -74.699 45.4703 75.7701 -162.7749 -41.8418 -50.7614 70.6935 -168.3733 -168.9185 -47.4635 73.4696 174.9427 -64.0918 53.9855 -58.9715 61.994 -179.9288 58.7314 179.6969 -62.2259 -179.246 0.8259 0.3708 -179.5574 -179.8988 0.2719 0.0312 -179.7981 179.8317 -0.1366 -0.0965 179.9353 0.058 -179.9046 179.886 -0.0766 0.0727 -179.9211 -179.9602 0.046 -0.0824 179.9449 179.8801 -0.0926 0.0173 179.99 -179.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:7,15,13,14,11,12,9,5,6,8,10,4,3,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.2/rA:30OON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368624 0.000000 2.941245 2.934686 0.000000 2.440564 2.440818 1.473370 0.000000 1.428501 2.830835 2.437282 1.533489 0.000000 2.830628 1.428708 2.428156 1.533298 2.521350 0.000000 3.784829 3.782865 2.426159 1.527823 2.526418 2.522805 0.000000 1.424666 1.424597 3.477423 2.795149 2.350276 2.350369 4.163448 0.000000 3.463811 4.102122 1.285155 2.296669 2.791088 3.595374 2.784153 4.369661 0.000000 4.562117 5.152166 2.391398 3.683688 4.139016 4.819455 4.131039 5.482144 1.452789 0.000000 5.486746 6.417240 3.644656 4.754855 4.975420 6.044739 4.970607 6.581266 2.467680 1.395624 0.000000 5.091994 5.213771 2.827116 4.293765 4.941778 5.074526 4.930534 5.767607 2.467386 1.395475 2.415919 0.000000 6.670234 7.512271 4.807398 6.041162 6.296613 7.235425 6.290620 7.730466 3.746799 2.417372 1.394950 2.789835 0.000000 6.349362 6.514194 4.221256 5.685255 6.269957 6.446834 6.258926 7.050557 3.746495 2.417153 2.789669 1.394887 2.416023 0.000000 7.042450 7.553829 5.037689 6.430530 6.850202 7.406895 6.841412 7.934596 4.243985 2.791196 2.415925 2.416084 1.394797 1.394968 0.000000 2.040060 3.818243 2.709027 2.228880 1.092626 3.504432 2.883684 3.278868 2.530742 3.755306 4.324731 4.778414 5.658434 6.012214 6.382691 0.000000 2.049486 3.264920 3.391561 2.168683 1.098378 2.842941 2.724794 2.618191 3.756381 5.149501 5.906275 6.001098 7.260873 7.338117 7.886778 1.745092 0.000000 3.298775 2.057086 3.392416 2.185783 2.877967 1.097107 2.729884 2.646398 4.447691 5.763591 6.914255 6.122421 8.162786 7.503763 8.419030 3.911342 2.767387 0.000000 3.794221 2.045550 2.615454 2.182184 3.474565 1.095729 2.842466 3.283157 3.841020 4.887873 6.181565 4.928236 7.273751 6.243524 7.300125 4.355334 3.869795 1.767845 0.000000 4.115485 4.016647 3.382678 2.168635 2.867165 2.713606 1.096629 4.293255 3.830029 5.209987 6.015965 6.001934 7.354711 7.343164 7.934494 3.366607 2.632134 2.459521 3.131479 0.000000 4.118264 4.625742 2.810285 2.210072 2.741573 3.498108 1.094290 4.796620 2.649853 3.913828 4.468257 4.957613 5.818361 6.202032 6.565262 2.671172 2.944431 3.726077 3.876983 1.751028 0.000000 4.607547 4.172298 2.620511 2.178845 3.480498 2.835976 1.096403 4.849217 3.038474 4.164276 5.056781 4.778893 6.267243 6.045182 6.690626 3.837597 3.775682 3.132932 2.719159 1.766602 1.768371 0.000000 2.041563 2.041485 4.231738 3.792914 3.283571 3.283689 5.219267 1.093830 5.089693 6.030427 7.123150 6.163085 8.167477 7.345054 8.265105 4.072460 3.589589 3.613195 4.077484 5.385657 5.825791 5.863868 0.000000 2.082874 2.082338 4.203821 3.188621 2.637161 2.637028 4.294036 1.097223 5.067093 6.305652 7.350589 6.705905 8.572024 8.025929 8.869652 3.611331 2.426227 2.459130 3.636641 4.142266 4.944032 5.058155 1.768419 0.000000 3.598849 4.644790 2.115198 2.515484 2.636143 4.015417 2.623675 4.672856 1.103320 2.151277 2.606933 3.415695 3.999203 4.567694 4.798638 2.051937 3.422494 4.670560 4.427003 3.567779 2.092039 3.112757 5.472950 5.200082 0.000000 5.524094 6.717704 3.982326 4.817444 4.843930 6.245910 4.842615 6.727139 2.700984 2.164977 1.086979 3.407238 2.144759 3.876541 3.394499 4.031590 5.648326 6.996909 6.506950 5.804956 4.136275 5.066761 7.343488 7.378950 2.369203 0.000000 4.814476 4.497067 2.546227 3.984123 4.796669 4.456043 4.783524 5.237381 2.714249 2.172946 3.412158 1.086718 3.876190 2.135864 3.388825 4.875503 5.839004 5.537434 4.190740 5.793639 5.049245 4.572851 5.590364 6.198202 3.796856 4.323347 0.000000 7.478658 8.487228 5.762596 6.909213 7.055937 8.180363 7.051548 8.618947 4.619983 3.401588 2.154359 3.875993 1.086157 3.400284 2.154046 6.309093 7.964668 9.065848 8.261985 8.083139 6.455629 7.063248 9.061002 9.422878 4.678532 2.466055 4.962316 0.000000 6.964464 6.865754 4.878335 6.349681 7.013870 6.908910 7.001531 7.511096 4.619781 3.401458 3.875799 2.154452 3.400087 1.086131 2.153949 6.866681 8.089890 7.989517 6.595243 8.064783 7.062700 6.710527 7.708131 8.524960 5.527476 4.962661 2.452924 4.296959 0.000000 8.062627 8.552419 6.102319 7.508143 7.920137 8.448752 7.911208 8.942637 5.330021 3.877232 3.400133 3.400243 2.154005 2.154143 1.086036 7.437318 8.960827 9.473339 8.303112 9.005631 7.623947 7.723052 9.216941 9.900528 5.864883 4.288765 4.280858 2.480805 2.480584 0.000000 1.3537745 0.2989400 0.2866547 -9.94191 -9.94036 -9.93180 -9.90888 -9.90616 -9.90463 -9.90418 -9.90123 -9.89720 -9.89691 -0.99562 -0.92886 -0.86599 -0.78862 -0.73674 -0.68994 -0.68017 -0.65793 -0.62781 -0.59949 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8.059970 8.324563 7.530167 8.689006 4.752503 2.510763 5.022190 0.000000 7.774935 7.373517 4.989149 6.452439 7.442607 7.064253 6.864766 8.258587 4.706972 3.447678 3.920280 2.174091 3.442567 1.095988 2.180723 7.232671 8.428566 8.079476 6.554930 7.958273 6.749243 6.446449 8.658686 9.131171 5.623701 5.017752 2.529797 4.348712 0.000000 8.267139 8.209777 6.215043 7.678886 8.301501 8.300747 8.431310 8.859000 5.415809 3.935586 3.440169 3.442915 2.180269 2.184068 1.095986 7.971047 9.389160 9.393603 7.981547 9.515508 8.273707 8.262405 8.991740 9.878187 5.963673 4.348464 4.361775 2.511954 2.511529 0.000000 1.2344736 0.3089804 0.2792147 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6645 LenP2D= 22251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.317524537202 -670.386322271882 -0.068797734680 -670.507844064222 -0.121521792340 -670.511724149948 -0.003880085726 -670.531171248508 -0.019447098560 -670.532788672821 -0.001617424313 -670.532815531196 -0.000026858375 -670.532822141835 -0.000006610639 -670.532873754237 -0.000051612402 -670.532873788333 -0.000000034096 -670.532873978785 -0.000000190451 -670.532874062477 -0.000000083693 -670.532874074062 -0.000000011584 -670.532874075340 -0.000000001278 -670.532874075381 -0.000000000040 -670.532874075397 -0.000000000017 -670.532874075 16 6.683173196136e+02 -3.525496669659e+03 1.205801144213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.43353408e-02 1.34866144e+00 -2.26332381e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009074416 -0.015765304 -0.021569641 -0.000143493 -0.026582618 0.005607217 0.003757096 -0.009659627 0.007193084 -0.005558596 0.009225830 0.005693681 0.018846957 0.013237281 -0.000884756 0.001749324 0.011219288 0.006133437 0.015170365 0.009654118 0.005373533 0.006552371 -0.016868086 -0.006526235 -0.023321505 0.001892083 -0.004962855 0.010224864 0.002602060 0.001421581 -0.005822972 0.008726897 -0.006807732 -0.005121674 -0.018146678 0.011156188 -0.007479394 0.007009623 -0.006256221 0.001486835 -0.007638482 0.005464104 -0.014140359 -0.002936528 -0.000963867 -0.007844337 -0.000365518 0.000875983 0.010611056 0.008934907 0.002070611 0.008758668 0.009559702 -0.000490802 -0.004885913 -0.001641201 0.001843323 0.006669015 0.003570926 0.001281074 -0.004716387 0.001381587 -0.004507944 -0.002538443 -0.001972548 0.004570098 -0.004066651 -0.004443153 -0.000686005 0.010444793 0.012769180 0.001396957 0.001046094 0.003020406 -0.003431566 0.003899288 0.005634981 -0.003062856 0.008207468 0.001632343 0.000147088 -0.004619874 0.003321386 -0.003204827 -0.001450871 -0.005430302 0.003246788 -0.006639307 -0.001942555 -0.000119438 0.026582618 0.008307794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.557177464910 -670.557188201559 -0.000010736649 -670.557187532081 0.000000669478 -670.557188443074 -0.000000910994 -670.557188473219 -0.000000030145 -670.557188480103 -0.000000006884 -670.557188481241 -0.000000001139 -670.557188481244 -0.000000000003 -670.557188481263 -0.000000000018 -670.557188481 9 6.672524685262e+02 -3.498277109279e+03 1.192946087501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777257 -18.775783 -13.988507 -9.992979 -9.953707 -9.951887 -9.949513 -9.932295 -9.912124 -9.908434 -9.907476 -9.906883 -9.905814 -9.901261 -9.892994 -0.980451 -0.917321 -0.841927 -0.775610 -0.732608 -0.680534 -0.672955 -0.650057 -0.623861 -0.587838 -0.571833 -0.546744 -0.523763 -0.490260 -0.465819 -0.455577 -0.452901 -0.441721 -0.417449 -0.407868 -0.398906 -0.388093 -0.378267 -0.372279 -0.366769 -0.360721 -0.347881 -0.342630 -0.334786 -0.331253 -0.304758 -0.297286 -0.291803 -0.279202 -0.276235 -0.235066 -0.226917 -0.225287 -0.208375 -0.190346 -0.075019 -0.036185 0.007850 0.045864 0.052004 0.080581 0.092470 0.104983 0.109225 0.111839 0.119686 0.122294 0.130071 0.133703 0.137207 0.143327 0.150626 0.157345 0.165816 0.174426 0.177214 0.181722 0.194378 0.196241 0.209139 0.213224 0.218699 0.224785 0.229853 0.243187 0.250112 0.256135 0.265708 0.280676 0.281480 0.296557 0.303769 0.319320 0.323914 0.331923 0.334322 0.339044 0.355826 0.358694 0.362881 0.367497 0.375184 0.379944 0.384883 0.392221 0.397813 0.406033 0.407302 0.419244 0.422508 0.431587 0.436483 0.450379 0.462416 0.481119 0.491281 0.501764 0.547481 0.555252 0.579151 0.598237 0.615447 0.631462 0.656603 0.669447 0.687887 0.696825 0.704166 0.749726 0.785420 0.806493 0.833633 0.864492 0.897042 0.901766 0.907501 0.919780 0.935825 0.949932 0.958578 0.964390 0.979876 1.008015 1.018180 1.041771 1.063990 1.071198 1.083447 1.094712 1.126965 1.143731 1.145789 1.153028 1.177691 1.192171 1.247529 1.251515 1.266506 1.301565 1.359904 1.444872 1.481825 1.542889 1.702327 1.772811 22.300754 22.433152 22.513872 22.520607 22.556695 22.571837 22.612493 22.626703 22.649667 22.682460 22.696758 22.777879 31.567607 41.509821 41.529026 29.117452 29.117253 22.045889 15.959968 15.957864 15.957991 15.959211 15.953844 15.953988 15.956304 15.954748 15.956015 15.955894 15.954552 15.955845 2.328580 2.695282 1.870399 1.496567 1.577294 1.647798 1.623111 1.586495 1.632970 1.617758 1.663749 1.420355 1.510547 1.338524 1.144896 1.101420 1.708296 1.318489 1.280032 1.263524 1.353898 1.351371 1.586649 1.213279 1.316379 1.337625 1.185111 1.243615 1.185668 1.245291 1.497074 1.386132 1.791275 1.528818 2.032044 2.100676 1.613291 1.620910 1.552099 1.902123 1.566617 1.377441 1.604883 1.865044 2.008081 1.179968 1.643485 1.525637 1.606069 1.477973 1.337361 1.298017 1.318784 1.167995 1.253561 1.291287 1.575525 1.578871 1.357602 1.338567 1.421354 1.508259 1.600123 1.567387 1.437292 1.544999 1.335371 1.411993 1.283566 1.370672 1.313055 1.337178 1.253487 1.410247 1.329602 1.386587 1.722230 2.000055 1.579086 1.672116 1.382513 2.144188 1.786845 1.876287 1.733917 1.879475 1.712848 1.519346 2.145917 1.549035 1.560168 2.057790 2.112777 1.824179 1.564650 1.908049 2.152756 2.157241 2.244836 2.086977 1.565204 1.970968 2.267740 1.883937 2.324153 2.182378 2.322521 3.158911 2.103153 2.220144 2.268453 2.231988 2.620269 2.637373 2.515592 2.435949 2.803233 2.802927 2.878824 2.884489 2.933410 2.946623 2.899473 2.871065 2.979412 2.829462 2.865361 2.895784 2.859324 2.984306 2.994442 2.697372 2.710654 2.722287 2.629273 2.719844 2.655242 2.668484 2.725570 2.997997 2.713331 2.856354 2.733809 2.807161 2.924483 2.974204 2.902295 3.865698 5.173057 5.189305 57.410975 57.394398 57.410607 57.412042 57.405503 57.398812 57.400863 57.399984 57.377699 57.395352 57.393020 57.380223 80.067790 105.844508 105.848278 6.672524685262D+02 PT2229.600S 2017-05-18T05:42:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.193951 -0.192591 0.000645 0.203184 -0.408381 -0.403626 -0.768608 -0.237540 -0.314088 0.415338 -0.410049 -0.381222 -0.237381 -0.233309 -0.237984 0.247871 0.197977 0.180020 0.250683 0.223486 0.223727 0.245753 0.238843 0.181556 0.195048 0.230646 0.282503 0.232287 0.234401 0.234763 0.00000 -9.95189 -9.94951 -9.93229 -9.91212 -9.90843 -9.90748 -9.90688 -9.90581 -9.90126 -9.89299 -0.98045 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85933 0.94936 0.90164 1.25430 1.02557 1.12636 0.41009 0.20335 0.37835 1.13243 0.85931 0.95191 0.89943 1.30052 1.14213 0.96199 0.44283 0.37562 0.14972 1.15978 0.83028 0.87939 0.79313 0.92366 0.84624 1.13491 0.00070 0.25929 0.23191 1.17440 0.81400 0.73669 0.46750 0.79860 0.87577 0.87759 0.00729 0.02593 0.05010 1.17443 0.81405 0.74144 0.64312 0.95844 0.83077 0.78942 0.25045 0.12576 0.07724 1.17444 0.81407 0.74456 0.62908 0.93732 0.84120 0.79849 0.19751 0.12362 0.11815 1.17424 0.81426 0.72425 0.70691 0.91729 0.90150 0.89106 0.21071 0.19995 0.18555 1.17454 0.81414 0.76819 0.56686 0.87397 0.80311 0.84344 0.13388 0.11148 0.12541 1.17446 0.81397 0.77360 0.56422 0.90972 0.72480 0.93907 0.00209 0.20649 0.22993 1.17438 0.81389 0.75722 0.44093 0.90213 0.77745 0.92035 -0.12031 0.19740 -0.27848 1.17441 0.81402 0.75388 0.55641 0.91759 0.75642 0.93072 0.08476 0.24018 0.14960 1.17440 0.81401 0.75484 0.56078 0.92124 0.74720 0.93697 0.08646 0.21965 0.16036 1.17441 0.81416 0.75542 0.52026 0.91347 0.76385 0.92837 0.03535 0.23953 0.08374 1.17442 0.81414 0.75547 0.52197 0.91402 0.75957 0.93065 0.00789 0.23509 0.10942 1.17444 0.81417 0.75808 0.52399 0.93100 0.75474 0.90965 0.15369 0.23768 -0.02501 0.51431 0.23852 0.51274 0.28249 0.51210 0.29746 0.51313 0.22740 0.51069 0.29079 0.50863 0.26237 0.50769 0.25255 0.51792 0.24482 0.51413 0.29856 0.50991 0.23774 0.51493 0.25479 0.51134 0.21760 0.51601 0.25683 0.51596 0.25786 0.51586 0.25594 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.240768 -0.215886 -0.059283 0.172132 -0.405137 -0.378459 -0.725712 -0.215015 -0.338350 0.415033 -0.378003 -0.375910 -0.228561 -0.222638 -0.232410 0.247176 0.204771 0.190446 0.259472 0.198517 0.229003 0.239764 0.237269 0.187305 0.252348 0.230280 0.271062 0.227166 0.226181 0.228208 0.00000 5.04945228e-01 5.06704914e-01 9.14858188e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2834 1.2879 0.2325 1.8330 -71.8665 -92.9138 -85.6647 5.5901 2.1861 1.9530 11.6151 -9.4321 -2.1830 5.5901 2.1861 1.9530 -8.0538 -17.3418 18.3107 7.4168 -16.6866 6.0987 -15.2333 -23.8201 1.7260 4.3490 -3632.1153 -530.7943 -798.0172 -101.6256 22.3211 -189.1882 -86.9480 61.8283 -57.2933 -819.9800 -753.6671 -222.3546 4.5822 12.5826 -88.9844 0 -670.5571885 4.7E-9 5.156E-5 8.6355745,-7.0125531,-1.6230214,4.1561135,1.6253288,1.4520126 C01 [X(C12H15N1O2)] 0.5049452 0.5067049 0.0914858 @ 0.000053324 -0.000059323 0.000041349 -0.000050255 -0.000117362 0.000009259 -0.000071311 0.000010759 0.000063198 0.000142848 -0.000069097 -0.000061887 -0.000066686 0.000012755 0.000058281 -0.000079032 0.000179303 0.000028097 -0.000001409 0.000022906 0.000033456 0.000007143 0.000206474 -0.000185898 0.000032454 -0.000163997 -0.000017324 -0.000023152 0.000059373 -0.000010380 0.000003641 0.000021740 0.000020751 0.000033196 -0.000012264 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AuxInfo=1/0/N:7,15,13,14,11,12,9,5,6,8,10,4,3,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.2/rA:30OON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000052841 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:7,15,13,14,11,12,9,5,6,8,10,4,3,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.2/rA:30OON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19761.inp" -scrdir="/scratch/" chk=000052841-Freq.chk nprocshared=8 mem=31GB #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 000052841 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000464 0.000087 0.118093 0.031612 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.028247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.5213524930 180 420 180 55 55 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 30 30 30 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 0 190.13389999999993 AuxInfo=1/0/N:7,15,13,14,11,12,9,5,6,8,10,4,3,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.2/rA:30OON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413197 0.000000 3.224632 3.082358 0.000000 2.540041 2.512784 1.486534 0.000000 1.479839 2.868495 2.588398 1.560467 0.000000 2.884607 1.472376 2.464274 1.560812 2.526653 0.000000 3.855205 3.841078 2.430193 1.546059 2.526158 2.530412 0.000000 1.455352 1.454090 3.716706 2.893454 2.404912 2.393703 4.212230 0.000000 3.073207 3.341981 1.307435 2.439001 2.930586 3.280903 3.611600 3.764856 0.000000 4.448557 4.550541 2.432704 3.815624 4.389106 4.556536 4.792362 5.096820 1.480533 0.000000 4.931741 5.303437 3.700660 4.939186 5.193313 5.616728 6.045687 5.644658 2.501401 1.420719 0.000000 5.603830 5.360840 2.911239 4.397215 5.300855 5.094148 5.034805 6.138191 2.535857 1.422493 2.451828 0.000000 6.341558 6.584301 4.889939 6.229711 6.577411 6.877450 7.232046 7.012207 3.804094 2.460175 1.412143 2.831886 0.000000 6.872405 6.626357 4.317962 5.804373 6.657580 6.453234 6.406194 7.410828 3.821127 2.454623 2.824297 1.408332 2.450967 0.000000 7.190769 7.161243 5.138966 6.594683 7.209419 7.237850 7.387925 7.793832 4.319842 2.839602 2.446500 2.451039 1.414049 1.418127 0.000000 2.065935 3.822165 2.777929 2.206177 1.103047 3.489591 2.899119 3.324440 2.889458 4.199762 4.903096 5.138969 6.243942 6.425609 6.902381 0.000000 2.121491 3.347931 3.504700 2.195947 1.112432 2.865249 2.642233 2.714067 4.017090 5.477133 6.305093 6.316306 7.687609 7.691877 8.297523 1.804472 0.000000 3.316182 2.122072 3.410763 2.195843 2.845165 1.113102 2.661492 2.668515 4.299111 5.625000 6.684564 6.137103 7.966883 7.509090 8.328811 3.885870 2.736637 0.000000 3.852456 2.066872 2.576699 2.198412 3.485789 1.100644 2.885214 3.320677 3.484401 4.505673 5.661499 4.773347 6.790191 6.065355 6.964912 4.333847 3.893659 1.813119 0.000000 4.090110 4.090617 3.414595 2.209509 2.778980 2.782231 1.105711 4.286144 4.538401 5.811010 7.014749 6.120527 8.250175 7.499956 8.463385 3.302431 2.431286 2.447953 3.284727 0.000000 4.213243 4.677814 2.710551 2.190382 2.781745 3.501212 1.104842 4.880181 3.724690 4.780990 5.986467 4.992426 7.119393 6.301557 7.256172 2.719350 2.948401 3.702352 3.874977 1.795227 0.000000 4.689748 4.187478 2.614271 2.179361 3.490553 2.776596 1.103342 4.868497 3.912744 4.877951 6.238253 4.826816 7.304921 6.139092 7.264975 3.880914 3.684252 2.974222 2.693414 1.798623 1.780028 0.000000 2.060608 2.061832 4.486806 3.886684 3.339756 3.331058 5.275278 1.097974 4.273133 5.444146 5.748103 6.584274 7.062708 7.754303 7.966804 4.113560 3.695666 3.653107 4.116383 5.383878 5.909044 5.897478 0.000000 2.108089 2.108757 4.368480 3.232294 2.654360 2.623806 4.245070 1.117260 4.645373 6.046834 6.684561 7.010047 8.065164 8.332494 8.801788 3.657431 2.482233 2.407159 3.623363 4.026527 4.970115 4.953081 1.838396 0.000000 2.312410 3.159265 2.123060 2.706314 2.607541 3.457070 4.062279 3.187617 1.106916 2.199593 2.662775 3.494057 4.072873 4.653754 4.888073 2.543517 3.710034 4.390147 3.923794 4.824500 4.182023 4.584224 3.543401 4.139645 0.000000 4.435691 5.121825 4.004134 5.003053 4.947550 5.644305 6.248595 5.209955 2.699969 2.179740 1.097482 3.444789 2.180123 3.921765 3.442080 4.647579 6.037481 6.660117 5.868996 7.120197 6.211375 6.605215 5.173005 6.268685 2.388792 0.000000 5.653626 5.206210 2.579467 3.984474 5.122024 4.662898 4.360395 6.097653 2.733342 2.166000 3.433687 1.094930 3.926527 2.190619 3.453643 5.055976 6.034975 5.629083 4.226906 5.446116 4.366367 3.976108 6.689978 6.847780 3.822393 4.334247 0.000000 6.922965 7.300862 5.846986 7.116683 7.309905 7.736747 8.187618 7.610229 4.678192 3.451766 2.177884 3.927574 1.095689 3.444929 2.179954 6.939913 8.416388 8.817823 7.708826 9.176743 8.059971 8.324564 7.530168 8.689006 4.752503 2.510764 5.022190 0.000000 7.774935 7.373517 4.989150 6.452440 7.442606 7.064254 6.864766 8.258586 4.706971 3.447678 3.920280 2.174091 3.442566 1.095988 2.180722 7.232671 8.428566 8.079476 6.554930 7.958273 6.749244 6.446449 8.658686 9.131171 5.623700 5.017751 2.529797 4.348712 0.000000 8.267138 8.209777 6.215043 7.678886 8.301501 8.300747 8.431310 8.859000 5.415809 3.935586 3.440169 3.442915 2.180268 2.184068 1.095985 7.971047 9.389160 9.393603 7.981546 9.515508 8.273708 8.262405 8.991740 9.878187 5.963672 4.348464 4.361775 2.511954 2.511529 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:7,15,13,14,11,12,9,5,6,8,10,4,3,1,2/E:(3,4)(5,6)(8,9)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,13.2/rA:30OON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s4;s1s2;s3;s9;s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2344735 0.3089804 0.2792147 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= 7260 NPrTT= 36945 LenC2= 6645 LenP2D= 22251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.01D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.363653966192 -670.428501802303 -0.064847836111 -670.542032220414 -0.113530418111 -670.546775813801 -0.004743593387 -670.555499114141 -0.008723300340 -670.557138057497 -0.001638943356 -670.557174251938 -0.000036194441 -670.557178768000 -0.000004516061 -670.557176312023 0.000002455977 -670.557176423970 -0.000000111947 -670.557176504908 -0.000000080939 -670.557176631364 -0.000000126455 -670.557176638758 -0.000000007394 -670.557176638884 -0.000000000126 -670.557176638919 -0.000000000035 -670.557176638917 0.000000000002 -670.557176639 16 6.672525636761e+02 -3.498277152285e+03 1.192946059477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773605. IVT= 118630 IEndB= 118630 NGot= 4160749568 MDV= 4027940744 LenX= 4027940744 LenY= 4027907903 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663843. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 4.10D+02 1.54D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 9.11D+01 1.71D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 3.44D-01 7.43D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 6.73D-05 7.64D-04. 57 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 1.70D-08 1.54D-05. 3 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 2.93D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 7.80D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.658 11.458 139.202 -4.157 9.535 89.858 351.878 36.466 272.185 -7.175 33.852 150.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.800S 2017-05-18T05:44:40.000+02:00 -18.77729 -18.77578 -13.98851 -9.99299 -9.95371 -9.95188 -9.94950 -9.93230 -9.91212 -9.90843 -9.90747 -9.90688 -9.90581 -9.90125 -9.89299 -0.98046 -0.91733 -0.84193 -0.77560 -0.73260 -0.68053 -0.67295 -0.65006 -0.62386 -0.58784 -0.57183 -0.54674 -0.52376 -0.49026 -0.46582 -0.45557 -0.45290 -0.44172 -0.41745 -0.40787 -0.39890 -0.38809 -0.37827 -0.37228 -0.36677 -0.36072 -0.34788 -0.34263 -0.33478 -0.33125 -0.30476 -0.29728 -0.29181 -0.27921 -0.27624 -0.23508 -0.22692 -0.22529 -0.20838 -0.19035 -0.07502 -0.03618 0.00785 0.04585 0.05201 0.08057 0.09247 0.10499 0.10922 0.11184 0.11968 0.12229 0.13007 0.13370 0.13721 0.14333 0.15062 0.15734 0.16582 0.17441 0.17722 0.18171 0.19438 0.19624 0.20913 0.21323 0.21869 0.22478 0.22985 0.24318 0.25010 0.25609 0.26568 0.28068 0.28147 0.29657 0.30376 0.31932 0.32393 0.33189 0.33432 0.33903 0.35582 0.35871 0.36288 0.36749 0.37517 0.37992 0.38491 0.39220 0.39784 0.40611 0.40731 0.41927 0.42248 0.43158 0.43647 0.45037 0.46243 0.48111 0.49125 0.50174 0.54749 0.55526 0.57916 0.59822 0.61545 0.63145 0.65663 0.66937 0.68789 0.69682 0.70418 0.74972 0.78542 0.80650 0.83364 0.86449 0.89706 0.90175 0.90750 0.91978 0.93582 0.94995 0.95857 0.96441 0.97990 1.00803 1.01817 1.04174 1.06398 1.07120 1.08344 1.09468 1.12699 1.14373 1.14579 1.15304 1.17768 1.19220 1.24753 1.25151 1.26651 1.30154 1.35991 1.44488 1.48179 1.54290 1.70232 1.77279 22.30076 22.43315 22.51387 22.52061 22.55670 22.57183 22.61250 22.62670 22.64967 22.68247 22.69676 22.77789 31.56760 41.50980 41.52902 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.240693 -0.215805 -0.059210 0.172224 -0.405130 -0.378504 -0.725627 -0.215332 -0.338490 0.415073 -0.378003 -0.375971 -0.228607 -0.222587 -0.232452 0.247180 0.204776 0.190465 0.259446 0.198493 0.228989 0.239729 0.237343 0.187357 0.252427 0.230284 0.271070 0.227176 0.226151 0.228230 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 O O N C C C C C C C C C C C C -0.240693 -0.215805 -0.059210 0.172224 0.046825 0.071407 -0.058416 0.209368 -0.086063 0.415073 -0.147719 -0.104902 -0.001431 0.003564 -0.004222 0.00000 5.50403384e-01 2.75554723e-01 -3.75858520e-01 2.09657817e+02 1.14580795e+01 1.39202019e+02 -4.15729558e+00 9.53534211e+00 8.98577171e+01 -5.9035 -0.0008 0.0006 0.0006 6.0270 14.1542 29.7356 56.4052 84.4630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6526 56.3943 84.4414 108.9021 145.4988 203.1809 211.6420 231.4798 270.4302 281.1497 300.8061 358.6163 405.8483 411.3324 418.7035 443.9733 474.4436 530.2270 541.5459 606.9831 615.4411 631.4373 700.4621 770.5586 787.9882 839.8834 852.8789 858.4238 878.4845 883.2567 891.1865 931.2090 956.7821 974.9692 981.3802 986.4811 988.8271 1001.3995 1014.3793 1021.7526 1050.8485 1078.8565 1111.8794 1132.4372 1170.4853 1176.3310 1179.0383 1181.3999 1225.6552 1235.1210 1276.8338 1283.8770 1312.3440 1327.7606 1351.6659 1374.2916 1381.4178 1388.8615 1401.7891 1438.3064 1440.1574 1445.3100 1452.7905 1462.9265 1476.4555 1481.4042 1582.3552 1608.1612 1619.2187 2891.8921 2939.7615 2948.1104 2985.4549 3004.9029 3074.7884 3082.2442 3095.8144 3102.2432 3117.5315 3126.7670 3131.4816 3140.6005 3155.1369 3165.6426 3.8426 4.9288 4.3458 4.6473 3.8101 1.7623 1.5405 3.5617 2.8789 2.4183 2.9681 4.0878 2.8189 2.3560 3.6953 2.6452 3.7461 4.6291 3.8981 5.5516 6.3245 4.6049 1.7773 1.7423 4.5129 3.8840 3.7834 1.2499 4.3750 2.0812 3.3216 1.3842 7.2570 1.6274 1.6826 1.3789 6.2267 1.3614 1.5204 2.1184 3.3973 1.5580 1.9871 3.7328 1.0786 1.4569 1.1358 2.0011 1.9133 2.3382 1.1506 1.3074 1.4050 1.1948 1.2894 2.0959 1.3327 1.2002 2.2362 1.2557 1.5669 1.1340 1.0992 1.0547 1.0664 2.3140 6.5217 6.0217 6.6637 1.0687 1.0671 1.0676 1.0358 1.0885 1.0964 1.0991 1.0992 1.0961 1.0868 1.0871 1.0961 1.0921 1.0957 1.1006 0.0020 0.0092 0.0183 0.0325 0.0475 0.0429 0.0407 0.1124 0.1240 0.1126 0.1582 0.3097 0.2736 0.2349 0.3817 0.3072 0.4968 0.7668 0.6736 1.2051 1.4114 1.0818 0.5138 0.6095 1.6510 1.6142 1.6215 0.5427 1.9893 0.9566 1.5543 0.7072 3.9141 0.9114 0.9548 0.7906 3.5871 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