Gaussian 09 GINC-KIMIK2028 CBGUSER 000216281 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:7,10,14,8,9,11,12,4,6,13,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29O1ONCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s2;s4;s7;s7;s7;s3;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15901.inp" -scrdir="/scratch/" chk=000216281.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216281 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 16 16 14 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 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 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 (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 1 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 5 13 14 4 10 19 5 7 15 6 8 9 16 17 18 11 20 12 21 22 23 24 13 25 13 26 27 28 29 1.2091 1.3722 1.4491 1.4948 1.4876 1.0261 1.5441 1.5331 1.1241 1.4965 1.3986 1.4115 1.101 1.0952 1.0962 1.3974 1.0917 1.3867 1.0949 1.1089 1.102 1.0982 1.4019 1.0839 1.4128 1.088 1.0937 1.0935 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 10 3 3 3 5 5 7 1 1 4 5 5 8 4 4 4 16 16 17 6 6 11 6 6 12 3 3 3 22 22 23 8 8 13 9 9 13 2 2 11 2 2 2 27 27 28 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 10 19 19 5 7 15 7 15 15 4 6 6 8 9 9 16 17 18 17 18 18 11 20 20 12 21 21 22 23 24 23 24 24 13 25 25 13 26 26 11 12 12 27 28 29 28 29 29 118.1675 112.9988 108.9978 109.3223 110.4159 107.9617 112.3088 109.4675 107.001 109.667 123.9544 120.2537 115.7851 122.7563 117.6213 119.5941 110.7703 111.6978 112.1007 107.1486 107.2696 107.605 120.9355 120.182 118.881 120.7252 118.9552 120.3191 108.7345 108.5443 115.3946 106.4049 108.6735 108.7223 118.3878 120.0154 121.5962 118.5453 121.9057 119.5474 125.5595 112.6401 121.8003 110.3162 110.3293 101.683 112.0894 110.9654 110.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 10 10 10 19 19 19 4 4 4 19 19 19 3 3 7 7 15 15 3 3 3 5 5 5 15 15 15 1 1 4 4 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 25 25 9 9 26 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 14 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 27 28 29 5 7 15 5 7 15 22 23 24 22 23 24 1 6 1 6 1 6 16 17 18 16 17 18 16 17 18 8 9 8 9 11 20 11 20 12 21 12 21 13 25 13 25 13 26 13 26 2 12 2 12 2 11 2 11 0.4474 -179.4934 62.0628 -62.3259 179.8487 67.5191 -172.8446 -51.8182 -170.7257 -51.0894 69.937 -66.7342 177.9043 55.6268 171.6933 56.3318 -65.9457 -3.0487 177.9005 -121.7714 59.1777 119.4551 -59.5958 -52.8381 66.5226 -172.6196 67.3957 -173.2436 -52.3857 -175.4966 -56.1359 64.722 -145.3022 32.7518 33.7864 -148.1596 178.8528 -0.6875 0.8358 -178.7045 -179.4451 0.301 -1.3272 178.4189 0.0485 -179.6947 179.5947 -0.1485 0.9061 -179.5711 -178.8365 0.6862 179.5896 -0.4748 -0.6715 179.2642 179.9421 -0.0012 0.4078 -179.5355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5979 LenP2D= 20110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00355 0.00516 0.00563 0.01027 0.01043 0.01449 0.01693 0.01981 0.02009 0.02057 0.02057 0.02086 0.02101 0.02106 0.02135 0.02154 0.03529 0.04669 0.05294 0.05465 0.05741 0.06314 0.06812 0.07362 0.09984 0.10614 0.12604 0.15580 0.15821 0.15930 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16025 0.16054 0.16083 0.16799 0.17838 0.19537 0.22118 0.22493 0.23093 0.24104 0.24500 0.25167 0.25380 0.26419 0.27151 0.29560 0.30254 0.31398 0.32624 0.32857 0.33339 0.33523 0.33599 0.33838 0.34038 0.34095 0.34246 0.34264 0.34371 0.34399 0.34470 0.35014 0.35291 0.35731 0.40087 0.40725 0.41596 0.43240 0.44836 0.45254 0.45446 0.48620 0.52958 0.78797 RFO step: Lambda=-2.26948987D-07. 1 2 3 0.00164522 0.00000122 0.00000000 0.00000119 0.00000088 0.00000088 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 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 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 2.39197 2.64031 2.77196 2.76531 2.77824 1.93712 2.93233 2.93477 2.12105 2.83887 2.68416 2.69691 2.08535 2.09180 2.08334 2.66547 2.06899 2.64468 2.06907 2.08467 2.08655 2.11453 2.68084 2.06723 2.68512 2.06752 2.09184 2.09186 2.07768 2.05792 2.04920 1.95486 1.98896 1.95641 1.90122 1.94984 1.89898 1.86531 1.89033 2.11405 2.09699 2.07202 2.16915 2.05434 2.05969 1.90849 1.92103 1.95428 1.89204 1.89966 1.88717 2.11858 2.10196 2.06258 2.11832 2.05469 2.11018 1.91065 1.90673 1.99036 1.87737 1.88890 1.88650 2.08445 2.08579 2.11292 2.08991 2.12389 2.06939 2.17540 2.01238 2.09540 1.94079 1.94102 1.83339 1.91591 1.91550 1.91566 -0.00331 3.14125 1.07685 -1.06411 -3.13538 1.10709 -3.07360 -0.98604 -2.82575 -0.72326 1.36430 -1.17262 3.05895 0.94615 2.77508 0.72346 -1.38934 0.29128 -2.86757 -1.81251 1.31182 2.43306 -0.72579 -1.04963 1.02701 3.12667 1.08786 -3.11868 -1.01902 3.10942 -1.09713 1.00253 -3.01658 0.11988 0.14210 -3.00463 3.13945 0.01051 0.00301 -3.12593 3.14115 -0.00150 -0.00525 3.13528 0.00073 -3.13439 3.12995 -0.00517 0.00369 -3.13912 -3.13681 0.00357 -3.14088 -0.00239 -0.00587 3.13263 3.13898 0.00021 -0.00143 -3.14020 -0.00013 0.00001 0.00003 0.00007 0.00004 -0.00006 0.00008 -0.00008 0.00004 0.00005 0.00001 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00001 -0.00009 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00009 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00004 -0.00009 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00002 0.00017 0.00011 0.00003 -0.00014 -0.00007 0.00006 -0.00008 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00036 -0.00041 0.00021 -0.00006 0.00000 -0.00001 0.00006 -0.00022 0.00010 -0.00003 -0.00007 -0.00005 0.00005 0.00000 -0.00005 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00007 -0.00003 0.00002 -0.00003 0.00007 0.00004 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00010 0.00010 0.00002 0.00000 0.00001 0.00162 0.00170 0.00139 0.00052 0.00060 0.00030 -0.00031 -0.00021 -0.00025 0.00078 0.00088 0.00084 -0.00075 -0.00025 -0.00081 -0.00031 -0.00057 -0.00008 0.00006 0.00008 0.00011 0.00028 0.00030 0.00033 0.00022 0.00024 0.00028 0.00125 0.00123 0.00076 0.00074 -0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00004 -0.00003 -0.00007 0.00007 0.00009 0.00000 0.00003 0.00005 0.00006 0.00008 0.00010 -0.00004 -0.00005 -0.00007 -0.00007 -0.00001 -0.00001 -0.00003 -0.00002 -0.00032 -0.00002 0.00007 0.00004 0.00003 -0.00010 0.00037 -0.00019 0.00004 0.00027 -0.00004 -0.00015 -0.00005 -0.00002 -0.00006 0.00001 -0.00011 0.00006 -0.00006 -0.00002 -0.00004 0.00002 -0.00018 0.00003 0.00001 -0.00003 -0.00005 -0.00005 0.00001 -0.00010 0.00015 0.00031 0.00016 0.00007 0.00013 -0.00002 0.00010 -0.00045 0.00018 0.00005 0.00022 -0.00027 -0.00010 0.00009 0.00001 0.00004 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00007 0.00002 -0.00009 -0.00009 0.00012 -0.00002 0.00001 0.00016 -0.00005 0.00005 -0.00005 -0.00011 -0.00004 0.00010 -0.00006 0.00008 0.00003 -0.00011 -0.00013 0.00016 -0.00003 -0.00004 -0.00009 0.00021 -0.00012 0.00001 0.00005 -0.00006 -0.00022 -0.00006 0.00019 0.00006 0.00054 0.00079 0.00109 0.00130 0.00155 0.00185 0.00024 0.00009 0.00015 -0.00059 -0.00075 -0.00069 -0.00007 -0.00031 -0.00034 -0.00058 -0.00036 -0.00060 0.00064 0.00061 0.00059 0.00086 0.00083 0.00081 0.00048 0.00045 0.00043 -0.00017 -0.00010 0.00007 0.00014 -0.00005 -0.00001 -0.00012 -0.00008 0.00008 0.00007 0.00015 0.00014 -0.00001 -0.00001 -0.00005 -0.00004 -0.00005 0.00000 -0.00004 0.00000 -0.00005 0.00012 -0.00005 0.00011 0.00006 -0.00009 0.00002 -0.00013 -0.00023 -0.00002 0.00004 0.00021 0.00014 -0.00007 0.00023 -0.00026 0.00010 0.00019 -0.00002 -0.00015 -0.00006 -0.00005 -0.00005 0.00001 -0.00009 0.00007 -0.00006 -0.00006 -0.00003 -0.00001 -0.00020 0.00002 0.00000 -0.00004 -0.00006 -0.00006 0.00000 -0.00016 0.00010 -0.00005 -0.00025 0.00028 0.00007 -0.00002 0.00009 -0.00039 -0.00004 0.00015 0.00019 -0.00033 -0.00016 0.00014 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00008 -0.00001 -0.00007 -0.00010 0.00013 -0.00003 -0.00006 0.00013 -0.00003 0.00002 0.00002 -0.00007 -0.00007 0.00011 -0.00005 0.00007 0.00000 -0.00007 -0.00017 0.00016 0.00001 -0.00002 -0.00008 0.00018 -0.00012 0.00000 0.00004 0.00004 -0.00011 -0.00003 0.00019 0.00007 0.00216 0.00249 0.00248 0.00182 0.00216 0.00214 -0.00006 -0.00012 -0.00010 0.00019 0.00013 0.00015 -0.00082 -0.00056 -0.00115 -0.00089 -0.00094 -0.00068 0.00070 0.00069 0.00071 0.00114 0.00113 0.00114 0.00071 0.00069 0.00071 0.00108 0.00113 0.00083 0.00087 -0.00010 0.00001 -0.00015 -0.00004 0.00007 0.00003 0.00012 0.00007 0.00006 0.00009 -0.00005 -0.00002 0.00000 0.00006 0.00005 0.00010 -0.00009 0.00007 -0.00012 0.00004 0.00005 -0.00010 -0.00001 -0.00015 2.39173 2.64029 2.77200 2.76552 2.77839 1.93705 2.93256 2.93451 2.12115 2.83906 2.68414 2.69676 2.08529 2.09176 2.08328 2.66548 2.06890 2.64475 2.06901 2.08461 2.08651 2.11452 2.68064 2.06725 2.68513 2.06748 2.09177 2.09180 2.07768 2.05776 2.04929 1.95481 1.98871 1.95669 1.90129 1.94982 1.89907 1.86492 1.89029 2.11419 2.09718 2.07169 2.16899 2.05448 2.05971 1.90847 1.92103 1.95431 1.89204 1.89965 1.88716 2.11866 2.10195 2.06251 2.11822 2.05482 2.11015 1.91059 1.90686 1.99034 1.87738 1.88891 1.88643 2.08438 2.08591 2.11288 2.08998 2.12389 2.06932 2.17523 2.01254 2.09541 1.94077 1.94095 1.83358 1.91579 1.91550 1.91570 -0.00327 3.14114 1.07682 -1.06392 -3.13531 1.10925 -3.07111 -0.98356 -2.82393 -0.72110 1.36645 -1.17268 3.05883 0.94605 2.77527 0.72360 -1.38919 0.29046 -2.86813 -1.81366 1.31094 2.43213 -0.72646 -1.04893 1.02770 3.12737 1.08901 -3.11755 -1.01788 3.11012 -1.09644 1.00324 -3.01549 0.12101 0.14293 -3.00376 3.13935 0.01051 0.00286 -3.12598 3.14123 -0.00147 -0.00513 3.13535 0.00078 -3.13430 3.12990 -0.00518 0.00369 -3.13906 -3.13676 0.00367 -3.14097 -0.00232 -0.00599 3.13266 3.13903 0.00011 -0.00144 -3.14036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000029 0.006462 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.085556e-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 1 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 5 13 14 4 10 19 5 7 15 6 8 9 16 17 18 11 20 12 21 22 23 24 13 25 13 26 27 28 29 1.2658 1.3972 1.4669 1.4633 1.4702 1.0251 1.5517 1.553 1.1224 1.5023 1.4204 1.4271 1.1035 1.1069 1.1025 1.4105 1.0949 1.3995 1.0949 1.1032 1.1042 1.119 1.4186 1.0939 1.4209 1.0941 1.107 1.107 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 4 4 10 3 3 3 5 5 7 1 1 4 5 5 8 4 4 4 16 16 17 6 6 11 6 6 12 3 3 3 22 22 23 8 8 13 9 9 13 2 2 11 2 2 2 27 27 28 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 10 19 19 5 7 15 7 15 15 4 6 6 8 9 9 16 17 18 17 18 18 11 20 20 12 21 21 22 23 24 23 24 24 13 25 25 13 26 26 11 12 12 27 28 29 28 29 29 117.9104 117.4104 112.0051 113.959 112.0942 108.9317 111.7176 108.8035 106.8743 108.3077 121.1259 120.1486 118.7181 124.2829 117.7048 118.0117 109.3482 110.067 111.9718 108.406 108.8426 108.1267 121.3859 120.4334 118.1769 121.3706 117.7248 120.9045 109.4721 109.2478 114.0394 107.5652 108.2259 108.0886 119.4303 119.5072 121.0615 119.7432 121.6897 118.5671 124.6414 115.3008 120.0576 111.1993 111.2125 105.0457 109.7737 109.7499 109.7591 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 14 14 13 13 13 10 10 10 19 19 19 4 4 4 19 19 19 3 3 7 7 15 15 3 3 3 5 5 5 15 15 15 1 1 4 4 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 25 25 9 9 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 13 13 14 14 14 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 27 28 29 5 7 15 5 7 15 22 23 24 22 23 24 1 6 1 6 1 6 16 17 18 16 17 18 16 17 18 8 9 8 9 11 20 11 20 12 21 12 21 13 25 13 25 13 26 13 26 2 12 2 12 2 11 2 -0.1896 179.9805 61.699 -60.9692 -179.644 63.4316 -176.1043 -56.4957 -161.9037 -41.4396 78.1689 -67.1859 175.265 54.2105 159.0005 41.4514 -79.6031 16.6891 -164.2997 -103.8493 75.1619 139.4042 -41.5846 -60.1393 58.8435 179.1449 62.33 -178.6872 -58.3858 178.1564 -62.8608 57.4406 -172.8371 6.8684 8.1417 -172.1528 179.8772 0.6019 0.1726 -179.1027 179.9747 -0.0862 -0.3009 179.6382 0.0418 -179.5873 179.3329 -0.2961 0.2114 -179.8582 -179.7258 0.2046 -179.9593 -0.1369 -0.3361 179.4862 179.8504 0.012 -0.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:7,10,14,8,9,11,12,4,6,13,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29O1ONCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s2;s4;s7;s7;s7;s3;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.285253 0.000000 2.770337 7.947150 0.000000 2.435533 6.531533 1.494777 0.000000 1.209092 5.642217 2.495799 1.544135 0.000000 2.350496 4.149432 3.864048 2.575734 1.496536 0.000000 3.475202 6.460826 2.449140 1.533135 2.512531 3.038431 0.000000 3.562022 3.702181 4.476740 3.025521 2.541810 1.398629 3.342599 0.000000 2.841828 3.598869 4.929279 3.797201 2.488072 1.411468 4.056928 2.428632 0.000000 2.958910 8.520875 1.487599 2.486946 3.047988 4.438587 3.802827 5.022039 5.493897 0.000000 4.735695 2.466919 5.859893 4.394450 3.821355 2.432762 4.489475 1.397397 2.814251 6.408165 0.000000 4.205327 2.317632 6.206065 4.953787 3.775896 2.432081 5.038256 2.810896 1.386654 6.780267 2.459376 0.000000 4.971243 1.372217 6.581627 5.175898 4.278568 2.783104 5.200363 2.404318 2.406446 7.154135 1.401883 1.412771 0.000000 7.330274 1.449146 8.705775 7.235813 6.558803 5.077514 7.124895 4.269408 4.822475 9.261813 2.874837 3.663917 2.420825 0.000000 3.116819 6.451029 2.184840 1.124073 2.159376 2.806186 2.184958 2.759509 4.190469 2.731211 4.106765 5.181742 5.127395 6.963300 0.000000 3.509334 6.881400 2.645583 2.181698 2.823451 3.476191 1.100973 4.090298 4.200078 4.089601 5.174077 5.248837 5.651652 7.690357 3.106655 0.000000 4.426959 7.228639 2.767618 2.188958 3.480373 4.013631 1.095204 4.067320 5.102368 4.109472 5.160854 6.008482 6.015517 7.739178 2.514165 1.767107 0.000000 3.815737 5.525339 3.421857 2.194701 2.720031 2.655487 1.096180 2.722209 3.575550 4.658378 3.653374 4.322785 4.335668 6.140836 2.575690 1.769268 1.768417 0.000000 3.779629 8.577773 1.026109 2.070232 3.378127 4.621880 2.566735 5.049655 5.747508 2.067847 6.407196 6.966066 7.231466 9.239664 2.533345 2.797590 2.458500 3.622348 0.000000 3.873855 4.603908 4.141833 2.731857 2.775170 2.164111 3.157329 1.091735 3.421492 4.628426 2.149022 3.902593 3.392214 4.933725 2.101511 4.105713 3.643229 2.710219 4.567042 0.000000 2.575192 4.474089 4.946650 4.080451 2.660946 2.165063 4.385115 3.413975 1.094928 5.472490 3.908874 2.157449 3.408013 5.786837 4.683564 4.280636 5.476586 4.101533 5.829389 4.317554 0.000000 2.269000 8.143392 2.121825 2.783634 2.733196 4.106570 4.190952 4.881076 4.976713 1.108863 6.214059 6.282766 6.796399 8.989480 3.124658 4.389591 4.733758 4.913407 2.969739 4.689880 4.836352 0.000000 3.777644 9.582797 2.114233 3.424097 4.026066 5.468350 4.558342 6.105810 6.450974 1.101964 7.495575 7.773715 8.213852 10.349934 3.739425 4.685220 4.742355 5.513014 2.376832 5.705727 6.317182 1.770341 0.000000 3.584237 8.548086 2.195513 2.793014 3.466549 4.655431 4.165877 4.956948 5.844976 1.098222 6.306484 7.027311 7.206786 9.143364 2.571974 4.691582 4.340713 4.918953 2.533769 4.379834 5.995619 1.793174 1.788106 0.000000 5.668529 2.774543 6.510335 5.038947 4.694218 3.411770 5.080789 2.154757 3.898111 7.028150 1.083921 3.446467 2.175412 2.597911 4.558447 5.876785 5.577073 4.220644 6.951622 2.466972 4.992628 6.934064 8.119347 6.786424 0.000000 4.906547 2.498109 7.082509 5.907994 4.655676 3.429856 5.939785 3.898524 2.168217 7.649568 3.434550 1.087965 2.166923 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1S|2S|29 H 1S|2S 1.13245 0.85921 0.97352 0.84645 1.32549 1.11721 0.96353 0.39538 0.22447 0.33016 1.13229 0.85938 0.94461 0.89017 1.02457 1.14179 1.28431 0.20613 0.30992 0.45762 1.15948 0.83084 0.84274 0.79937 0.89525 1.10094 1.01224 0.13883 0.29461 0.23461 1.17436 0.81405 0.72892 0.59624 0.80373 0.89568 0.89497 0.02170 0.14081 0.07604 1.17456 0.81371 0.79112 0.33383 0.93138 0.87660 0.68722 0.06296 0.05406 0.17624 1.17429 0.81387 0.75044 0.44629 0.90843 0.90790 0.81897 -0.08249 -0.21877 0.15972 1.17421 0.81427 0.72460 0.70255 0.93943 0.92235 0.86460 0.24895 0.22056 0.13699 1.17435 0.81393 0.75080 0.56052 0.92813 0.91238 0.78579 0.08683 0.13192 0.22969 1.17438 0.81399 0.75536 0.54300 0.92713 0.92277 0.76758 0.06805 0.16770 0.21204 1.17426 0.81440 0.73152 0.69899 0.94009 0.94268 0.80462 0.22732 0.22558 0.11051 1.17426 0.81409 0.74426 0.51740 0.92335 0.91283 0.82650 0.05859 0.16054 0.25786 1.17432 0.81405 0.74950 0.54704 0.93462 0.90163 0.80554 0.07853 0.13092 0.23083 1.17445 0.81398 0.78117 0.29665 0.77175 0.95176 0.82060 -0.03108 -0.07013 0.15914 1.17432 0.81428 0.75176 0.68221 0.89592 0.79543 0.96139 0.18392 0.10196 0.17876 0.51075 0.29279 0.50797 0.24081 0.51499 0.26879 0.51284 0.24066 0.51060 0.23435 0.51907 0.24612 0.51235 0.21860 0.50565 0.21581 0.51424 0.26549 0.51810 0.29442 0.51925 0.23214 0.51340 0.22497 0.51663 0.25764 0.51688 0.25836 0.51356 0.23862 -2.5889 4.9072 -0.3016 5.5565 -74.2073 -80.8785 -84.4935 2.4293 -0.1102 -3.5261 5.6525 -1.0188 -4.6337 2.4293 -0.1102 -3.5261 -59.5160 -14.0715 22.6436 -22.2307 59.0410 -9.6029 2.9607 -6.7019 13.1197 3.3088 -3682.9186 -591.6634 -384.7743 12.2767 144.0014 93.8023 -35.4266 183.6489 -15.8589 -742.1552 -747.4107 -161.0765 -1.0371 60.6313 20.6564 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 0 178.12319999999994 AuxInfo=1/0/N:7,10,14,8,9,11,12,4,6,13,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29O1ONCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s2;s4;s7;s7;s7;s3;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.405854 0.000000 2.792109 8.049635 0.000000 2.457769 6.698916 1.463339 0.000000 1.265774 5.739552 2.501474 1.551724 0.000000 2.401885 4.241381 3.871482 2.627707 1.502266 0.000000 3.379888 6.938094 2.455168 1.553013 2.524520 3.255894 0.000000 3.709022 3.754897 4.462006 3.058962 2.584221 1.420397 3.455693 0.000000 2.810121 3.674060 5.004965 3.915514 2.507399 1.427142 4.468762 2.440970 0.000000 3.105459 8.441191 1.470183 2.506714 3.084007 4.375404 3.831157 5.023620 5.370438 0.000000 4.868391 2.493611 5.870892 4.467638 3.871307 2.468576 4.728455 1.410504 2.825802 6.371127 0.000000 4.208626 2.380760 6.287113 5.088154 3.810691 2.464712 5.509181 2.823402 1.399502 6.641224 2.459832 0.000000 5.066328 1.397192 6.656141 5.314418 4.347982 2.847407 5.619608 2.443050 2.439403 7.075052 1.418639 1.420906 0.000000 7.475233 1.466858 8.758099 7.357589 6.641709 5.154365 7.500366 4.302591 4.891871 9.186109 2.893105 3.728618 2.454078 0.000000 3.241194 6.435553 2.148653 1.122414 2.163050 2.743945 2.183291 2.703115 4.141988 2.796197 4.058501 5.130352 5.099242 6.922063 0.000000 3.255403 7.394956 2.700594 2.182930 2.769802 3.663171 1.103519 4.165696 4.641793 4.115662 5.393430 5.762286 6.084781 8.091767 3.097700 0.000000 4.332783 7.776998 2.702646 2.194733 3.494551 4.237879 1.106935 4.222402 5.518898 4.082225 5.459849 6.513572 6.491592 8.195471 2.535508 1.792887 0.000000 3.793754 6.130517 3.427260 2.215499 2.776318 2.966045 1.102454 2.869864 4.127156 4.694225 3.965560 4.951234 4.886152 6.607921 2.526179 1.794156 1.788870 0.000000 3.752888 8.771724 1.025080 2.077559 3.387972 4.677356 2.548830 5.087896 5.883827 2.106231 6.490019 7.126413 7.389832 9.380118 2.589260 2.807101 2.365758 3.599699 0.000000 4.084014 4.641717 4.095499 2.714033 2.836820 2.189001 3.040974 1.094863 3.443036 4.730176 2.155615 3.918035 3.425080 4.941281 2.073505 3.962696 3.569306 2.516047 4.551924 0.000000 2.435799 4.554752 5.041910 4.197894 2.659540 2.165517 4.809790 3.423650 1.094906 5.318996 3.920459 2.175191 3.440115 5.864174 4.636995 4.766470 5.894773 4.655857 5.973997 4.338369 0.000000 2.483502 8.071817 2.111795 2.833648 2.812909 4.069634 4.233910 4.953674 4.819667 1.103160 6.230855 6.115180 6.728189 8.952988 3.238137 4.388042 4.723715 4.996403 2.976534 4.899939 4.607952 0.000000 3.935150 9.537640 2.109704 3.429658 4.084484 5.440306 4.558839 6.109656 6.392080 1.104154 7.467578 7.692948 8.168913 10.289408 3.772514 4.712170 4.650144 5.524420 2.358992 5.774905 6.247702 1.780819 0.000000 3.757780 8.290363 2.180322 2.817347 3.471061 4.497036 4.223212 4.888336 5.571076 1.118961 6.162729 6.713500 6.971672 8.908747 2.642369 4.748803 4.379458 4.953141 2.657546 4.481814 5.687153 1.800330 1.799569 0.000000 5.833914 2.785395 6.500369 5.092349 4.750878 3.452014 5.242512 2.169367 3.919642 7.018219 1.093929 3.457896 2.193316 2.589902 4.514204 6.018302 5.808226 4.410170 7.010501 2.466329 5.014185 6.999697 8.100694 6.691127 0.000000 4.872434 2.559118 7.186187 6.060691 4.689810 3.464578 6.473492 3.917209 2.182735 7.480096 3.440601 1.094084 2.168586 4.023502 6.170577 6.619216 7.508668 5.931928 8.059402 5.011663 2.536615 6.849950 8.499347 7.600452 4.350319 0.000000 7.541163 2.133389 8.615336 7.259086 6.649882 5.211846 7.552932 4.233790 5.126676 8.922748 2.884886 4.100985 2.781640 1.106952 6.678675 8.256023 8.178166 6.729622 9.224673 4.737347 6.134870 8.736173 10.020342 8.519293 2.388022 4.522514 0.000000 7.567448 2.133561 8.648587 7.203768 6.642983 5.204649 7.129779 4.225781 5.122559 9.235212 2.877493 4.097723 2.776723 1.106963 6.783890 7.726504 7.752053 6.152974 9.178230 4.733283 6.132772 9.103060 10.326510 8.993557 2.385329 4.521412 1.811021 0.000000 8.391895 2.048850 9.808762 8.415309 7.629264 6.129956 8.548081 5.366763 5.708112 10.212047 3.963766 4.429074 3.326222 1.099459 8.004988 9.095439 9.261898 7.642613 10.451577 6.037000 6.603541 9.928704 11.316043 9.941152 3.684062 4.481863 1.804624 1.804735 0.000000 1.7218104 0.2977773 0.2770693 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5964 LenP2D= 19979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.25D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.232529675834 -632.324890710086 -0.092361034252 -632.414816581970 -0.089925871883 -631.287916860554 1.126899721416 -632.372173085338 -1.084256224784 -632.497636479200 -0.125463393862 -632.500868314250 -0.003231835050 -632.501156678554 -0.000288364304 -632.501290590856 -0.000133912303 -632.501299298947 -0.000008708090 -632.501261022290 0.000038276656 -632.501260930793 0.000000091497 -632.501261221048 -0.000000290255 -632.501261244932 -0.000000023884 -632.501261266482 -0.000000021550 -632.501261267097 -0.000000000615 -632.501261267150 -0.000000000052 -632.501261267158 -0.000000000008 -632.501261267 18 6.300154566239e+02 -3.214113314447e+03 1.082064871491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01856995e+00 1.93065188e+00 -1.18665526e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 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 0.029969456 -0.071993268 -0.012729702 -0.010892624 -0.003575760 0.003023612 -0.011535756 0.003576646 -0.013210175 0.015660350 -0.006467575 0.002221048 -0.028376508 0.067135571 0.010020040 0.009215274 -0.004164832 -0.000039745 -0.003792318 0.001330913 0.007543939 0.003707852 0.009642890 -0.001658189 0.003960841 -0.010794732 0.001807922 0.003777668 -0.017196812 0.006919718 -0.002587865 0.003205612 -0.001613512 0.002756045 -0.000244194 -0.000720501 -0.001639718 -0.010586661 0.004638536 -0.008762425 -0.009515473 0.004948355 0.001048704 -0.000703334 0.001332901 0.001568850 -0.003447722 -0.000783297 0.004350393 0.006393334 -0.000834157 -0.003632813 0.001851526 -0.000103131 0.002423520 0.003048418 0.004743549 0.000781032 0.001909257 -0.000959822 0.001156349 0.000405564 -0.000422383 0.001962807 0.005039303 0.000964284 0.002432436 0.001124560 -0.000623123 -0.002992841 0.008890855 -0.006442630 -0.003350720 0.005542165 -0.002006500 -0.003256645 -0.001416895 0.001333301 -0.000909311 0.005106561 -0.007363594 0.000590976 0.008822323 0.002139053 -0.003633010 0.007081762 -0.002125794 0.071993268 0.012749760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.513871184346 -632.513912914670 -0.000041730324 -632.513910689926 0.000002224744 -632.513913419883 -0.000002729957 -632.514004243970 -0.000090824087 -632.514004382439 -0.000000138469 -632.514004365865 0.000000016575 -632.514004452348 -0.000000086483 -632.514004464370 -0.000000012022 -632.514004464700 -0.000000000330 -632.514004464790 -0.000000000090 -632.514004464775 0.000000000014 -632.514004465 12 6.293783099527e+02 -3.190985276048e+03 1.070919691527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.806810 -18.741123 -13.973666 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85914 0.97649 0.86573 1.31089 1.09715 0.95642 0.41267 0.24587 0.35363 1.13234 0.85935 0.94659 0.90005 1.01472 1.11747 1.29620 0.21922 0.29855 0.47086 1.15926 0.83112 0.82428 0.75765 0.91854 1.10936 1.03773 0.14606 0.29729 0.24608 1.17435 0.81407 0.72840 0.59090 0.81657 0.88981 0.88807 0.01767 0.12836 0.07982 1.17465 0.81373 0.78872 0.37534 0.91881 0.87038 0.66405 0.03847 0.04960 0.19160 1.17434 0.81387 0.74935 0.47971 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20 21 22 23 24 25 26 27 28 29 O O N 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 -0.210526 -0.255342 -0.327364 -0.128014 0.114667 0.303852 -0.733567 -0.360722 -0.341135 -0.646638 -0.375442 -0.354096 0.323805 -0.537007 0.191805 0.254043 0.210326 0.236525 0.262037 0.233212 0.280587 0.267953 0.213930 0.181706 0.241497 0.255406 0.224518 0.224288 0.249698 0.00000 -1.06676857e+00 1.99996676e+00 -3.18134775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7115 5.0834 -0.8086 5.8178 -73.2277 -80.3009 -85.0317 2.1368 -1.6226 -0.4462 6.2924 -0.7808 -5.5115 2.1368 -1.6226 -0.4462 -55.5200 -12.1032 14.4461 -24.6176 66.7910 -15.4480 5.3401 -7.0006 5.2492 7.3771 -3723.3546 -639.2943 -366.3718 -34.0369 70.9424 73.2062 -26.1300 119.1528 -18.7914 -762.2762 -758.6887 -172.7651 1.5039 34.3764 5.1200 0 -632.5140045 9.272E-9 3.853E-5 4.67823,-0.5805302,-4.0976999,1.5886912,-1.2063898,-0.3317559 C01 [X(C11H15N1O2)] -1.0667686 1.9999668 -0.3181348 @ -0.000048326 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0.000005415 -0.000005832 -0.000019344 -0.000004988 0.000019670 -0.000002189 178.12319999999994 AuxInfo=1/0/N:7,10,14,8,9,11,12,4,6,13,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29O1ONCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s2;s4;s7;s7;s7;s3;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216281 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,10,14,8,9,11,12,4,6,13,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29O1ONCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s2;s4;s7;s7;s7;s3;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3213.inp" -scrdir="/scratch/" chk=000216281-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 000216281 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 16 16 14 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 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 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 (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| 0.000205 0.000052 0.014381 0.004180 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.217268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.1732786931 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:7,10,14,8,9,11,12,4,6,13,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29O1ONCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s2;s4;s7;s7;s7;s3;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.405854 0.000000 2.792109 8.049635 0.000000 2.457769 6.698917 1.463339 0.000000 1.265774 5.739553 2.501473 1.551724 0.000000 2.401885 4.241381 3.871481 2.627707 1.502266 0.000000 3.379888 6.938094 2.455168 1.553013 2.524520 3.255894 0.000000 3.709022 3.754897 4.462006 3.058962 2.584221 1.420397 3.455693 0.000000 2.810121 3.674061 5.004965 3.915514 2.507398 1.427142 4.468761 2.440970 0.000000 3.105459 8.441191 1.470183 2.506715 3.084007 4.375404 3.831157 5.023620 5.370437 0.000000 4.868391 2.493610 5.870892 4.467639 3.871308 2.468577 4.728455 1.410505 2.825802 6.371128 0.000000 4.208625 2.380761 6.287113 5.088154 3.810691 2.464712 5.509181 2.823402 1.399503 6.641224 2.459832 0.000000 5.066328 1.397192 6.656141 5.314419 4.347982 2.847408 5.619607 2.443050 2.439403 7.075052 1.418639 1.420906 0.000000 7.475234 1.466859 8.758099 7.357590 6.641709 5.154366 7.500366 4.302592 4.891871 9.186110 2.893104 3.728618 2.454079 0.000000 3.241195 6.435553 2.148653 1.122414 2.163050 2.743944 2.183291 2.703115 4.141987 2.796198 4.058502 5.130352 5.099242 6.922063 0.000000 3.255403 7.394957 2.700594 2.182930 2.769802 3.663172 1.103519 4.165697 4.641793 4.115662 5.393431 5.762286 6.084781 8.091767 3.097701 0.000000 4.332783 7.776999 2.702646 2.194733 3.494551 4.237879 1.106935 4.222402 5.518897 4.082225 5.459849 6.513572 6.491592 8.195471 2.535508 1.792888 0.000000 3.793753 6.130518 3.427259 2.215498 2.776317 2.966045 1.102453 2.869864 4.127155 4.694224 3.965561 4.951234 4.886152 6.607921 2.526179 1.794156 1.788869 0.000000 3.752887 8.771724 1.025080 2.077558 3.387972 4.677356 2.548830 5.087895 5.883826 2.106230 6.490019 7.126413 7.389832 9.380118 2.589260 2.807101 2.365758 3.599699 0.000000 4.084013 4.641717 4.095498 2.714033 2.836820 2.189000 3.040973 1.094863 3.443036 4.730176 2.155616 3.918035 3.425080 4.941282 2.073504 3.962697 3.569306 2.516046 4.551923 0.000000 2.435800 4.554752 5.041911 4.197895 2.659542 2.165518 4.809791 3.423651 1.094907 5.318996 3.920459 2.175191 3.440115 5.864175 4.636996 4.766471 5.894774 4.655857 5.973998 4.338369 0.000000 2.483502 8.071817 2.111794 2.833648 2.812909 4.069634 4.233909 4.953674 4.819667 1.103160 6.230855 6.115180 6.728189 8.952988 3.238137 4.388041 4.723714 4.996402 2.976533 4.899939 4.607953 0.000000 3.935149 9.537640 2.109704 3.429658 4.084483 5.440305 4.558839 6.109655 6.392079 1.104153 7.467579 7.692947 8.168912 10.289408 3.772514 4.712170 4.650143 5.524419 2.358991 5.774904 6.247702 1.780818 0.000000 3.757780 8.290363 2.180322 2.817347 3.471061 4.497036 4.223213 4.888335 5.571076 1.118962 6.162730 6.713500 6.971672 8.908747 2.642369 4.748804 4.379458 4.953141 2.657546 4.481814 5.687154 1.800330 1.799569 0.000000 5.833914 2.785395 6.500369 5.092350 4.750878 3.452014 5.242512 2.169367 3.919642 7.018220 1.093930 3.457897 2.193317 2.589902 4.514204 6.018303 5.808226 4.410171 7.010501 2.466330 5.014186 6.999697 8.100694 6.691127 0.000000 4.872434 2.559118 7.186187 6.060691 4.689810 3.464579 6.473491 3.917209 2.182736 7.480096 3.440600 1.094084 2.168586 4.023502 6.170577 6.619216 7.508668 5.931928 8.059402 5.011663 2.536614 6.849950 8.499347 7.600452 4.350319 0.000000 7.541163 2.133388 8.615336 7.259087 6.649883 5.211846 7.552932 4.233791 5.126676 8.922749 2.884886 4.100985 2.781640 1.106952 6.678675 8.256024 8.178166 6.729623 9.224673 4.737348 6.134871 8.736173 10.020342 8.519294 2.388023 4.522515 0.000000 7.567447 2.133561 8.648586 7.203768 6.642982 5.204649 7.129778 4.225781 5.122559 9.235212 2.877492 4.097723 2.776723 1.106963 6.783889 7.726504 7.752052 6.152974 9.178229 4.733282 6.132772 9.103059 10.326509 8.993556 2.385329 4.521412 1.811021 0.000000 8.391896 2.048851 9.808762 8.415309 7.629264 6.129957 8.548081 5.366763 5.708113 10.212048 3.963766 4.429074 3.326223 1.099459 8.004988 9.095440 9.261898 7.642614 10.451577 6.037000 6.603541 9.928704 11.316043 9.941152 3.684062 4.481864 1.804624 1.804736 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,10,14,8,9,11,12,4,6,13,5,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:29O1ONCC3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s5;s4;s6;s6;s3;s8;s9;s2s11s12;s2;s4;s7;s7;s7;s3;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7218106 0.2977773 0.2770693 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= 6555 NPrTT= 33235 LenC2= 5964 LenP2D= 19979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.25D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.248605168382 -632.335045779670 -0.086440611288 -632.398617703171 -0.063571923501 -631.838944497250 0.559673205921 -632.463895222913 -0.624950725663 -632.510200253729 -0.046305030816 -632.513656642707 -0.003456388977 -632.513929240243 -0.000272597536 -632.513957611465 -0.000028371222 -632.513959858281 -0.000002246816 -632.514003677596 -0.000043819315 -632.514003362293 0.000000315303 -632.514003820970 -0.000000458677 -632.514003839259 -0.000000018289 -632.514003857244 -0.000000017985 -632.514003858926 -0.000000001682 -632.514003858970 -0.000000000044 -632.514003858974 -0.000000000004 -632.514003859 18 6.293783217463e+02 -3.190985349293e+03 1.070919744995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 5.15D+02 1.75D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 2.11D+02 3.08D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 7.56D-01 8.11D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 3.42D-04 2.08D-03. 50 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.98D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 2.30D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 7.48D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.395 6.323 124.532 -2.844 -6.966 84.306 378.204 29.714 257.432 -13.050 -31.105 130.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.300S 2017-11-22T18:17:50.000+01:00 -18.80681 -18.74113 -13.97367 -9.97931 -9.97598 -9.96169 -9.93566 -9.92309 -9.91894 -9.91566 -9.91193 -9.91147 -9.89848 -9.89289 -0.98275 -0.93697 -0.81662 -0.78637 -0.70886 -0.68889 -0.68429 -0.64760 -0.59038 -0.58405 -0.56534 -0.54252 -0.49801 -0.48021 -0.44179 -0.43943 -0.42457 -0.41739 -0.41266 -0.39850 -0.39056 -0.38247 -0.37704 -0.35976 -0.35171 -0.34318 -0.33808 -0.33533 -0.32561 -0.31437 -0.30959 -0.30235 -0.28918 -0.27859 -0.23795 -0.20616 -0.19063 -0.15814 -0.08445 -0.04722 0.00094 0.03294 0.06997 0.07875 0.08116 0.09370 0.11070 0.11538 0.12974 0.13675 0.13998 0.14701 0.15508 0.15702 0.15855 0.16580 0.17011 0.18036 0.18293 0.18844 0.19515 0.19750 0.21025 0.21837 0.22145 0.23368 0.24266 0.26057 0.27292 0.27472 0.27668 0.28805 0.29135 0.30228 0.30903 0.32644 0.33742 0.34130 0.35153 0.35461 0.36338 0.36865 0.37704 0.38790 0.40726 0.41182 0.41342 0.41939 0.42511 0.43332 0.45308 0.46289 0.49040 0.49315 0.50402 0.51733 0.53745 0.55098 0.58399 0.60644 0.61864 0.63425 0.64703 0.67422 0.68411 0.72776 0.74143 0.76896 0.78018 0.79795 0.81004 0.84830 0.87147 0.89271 0.91112 0.91871 0.94477 0.95798 0.97964 0.99193 1.01560 1.02642 1.03869 1.04127 1.05467 1.07851 1.09745 1.10755 1.12922 1.13881 1.15441 1.15954 1.18928 1.21296 1.25340 1.28732 1.33311 1.37743 1.47408 1.51188 1.70678 1.76982 22.29028 22.49766 22.50270 22.55428 22.56354 22.57976 22.61571 22.64483 22.68639 22.71840 22.77735 31.52855 41.54331 41.56541 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 O O N 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 -0.210503 -0.255348 -0.327366 -0.128000 0.114562 0.303934 -0.733593 -0.360717 -0.341216 -0.646633 -0.375432 -0.354120 0.323887 -0.537029 0.191832 0.254057 0.210333 0.236543 0.262040 0.233230 0.280600 0.267948 0.213923 0.181693 0.241464 0.255402 0.224524 0.224289 0.249699 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 O O N C C C C C C C C C C C -0.210503 -0.255348 -0.065326 0.063832 0.114562 0.303934 -0.032660 -0.127487 -0.060617 0.016931 -0.133969 -0.098719 0.323887 0.161483 0.00000 -1.10964080e+00 -1.92373221e+00 5.54231639e-01 2.13395407e+02 6.32325606e+00 1.24532087e+02 -2.84445877e+00 -6.96590378e+00 8.43062919e+01 -10.7748 -4.4662 -2.7522 0.0008 0.0008 0.0010 35.9361 49.4702 79.1238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6471 49.3917 79.1178 108.0084 132.0250 137.5208 184.6542 202.4519 210.8507 222.0368 232.2683 257.7924 299.9068 321.5916 346.8720 413.1028 421.9469 458.7318 467.6769 506.2936 518.6771 598.2005 628.8298 673.2056 731.4801 758.4183 777.1178 811.5251 856.1933 878.7071 942.6844 954.4350 983.7947 995.9525 1001.4173 1004.0603 1061.1147 1069.2227 1109.8655 1111.8984 1115.4964 1154.4712 1170.0562 1179.3371 1215.4722 1232.8164 1240.3256 1268.9976 1300.5978 1347.6669 1373.5253 1379.8715 1427.0324 1433.9452 1435.7467 1449.0564 1464.4930 1467.6827 1471.4424 1477.0472 1482.2355 1495.3962 1500.6091 1555.7174 1591.3170 1618.3929 2816.1569 2864.3509 2965.2367 2983.4888 3032.9458 3055.6589 3078.5930 3088.9480 3108.1003 3130.4989 3141.1334 3150.6817 3165.0382 3172.1933 3491.8118 4.2402 3.1632 4.1916 3.3968 3.2402 2.5352 3.0943 1.3804 1.6620 1.1357 1.6816 2.7786 4.7434 4.2832 2.7737 2.9309 2.6244 4.9553 3.7206 2.4743 2.0087 4.8999 6.7982 3.9796 3.5806 3.5170 4.7950 1.3640 1.5470 2.1727 1.4561 2.6177 7.3463 1.4770 2.0512 2.2299 2.5073 1.4961 1.2928 1.2609 1.3212 1.3279 2.3267 1.3738 2.5853 2.6125 2.5110 1.6181 1.3206 1.5142 4.2853 1.2304 3.7919 1.2249 1.1725 1.1649 1.0425 1.0532 1.0776 1.0705 1.1075 2.1729 1.0972 7.5128 8.2272 6.4700 1.0783 1.0576 1.0328 1.0375 1.0725 1.1042 1.0967 1.1009 1.1004 1.0996 1.0875 1.0881 1.0949 1.0970 1.0755 0.0032 0.0045 0.0155 0.0233 0.0333 0.0282 0.0622 0.0333 0.0435 0.0330 0.0535 0.1088 0.2514 0.2610 0.1966 0.2947 0.2753 0.6144 0.4795 0.3737 0.3184 1.0331 1.5838 1.0626 1.1288 1.1919 1.7061 0.5292 0.6682 0.9884 0.7624 1.4050 4.1892 0.8632 1.2119 1.3245 1.6633 1.0077 0.9382 0.9184 0.9686 1.0427 1.8767 1.1258 2.2504 2.3394 2.2759 1.5352 1.3162 1.6203 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