Gaussian 09 GINC-KIMIK2035 CBGUSER 000219768 EM64L-G09RevD.01 27-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 218.15059999999988 0 1 AuxInfo=1/0/N:13,16,14,17,10,11,15,12,7,9,8,3,6,5,4,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:28ONNN2N2N2C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s12;s5s6;s14;s1s16;s10;s10;s3;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27877.inp" -scrdir="/scratch/" chk=000219768.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 000219768 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 10 11 12 13 13 13 14 14 15 16 16 17 12 17 4 8 13 9 10 20 11 8 15 9 15 8 9 11 12 18 19 21 14 22 23 24 16 25 26 17 27 28 1.4104 1.3984 1.3734 1.3913 1.4688 1.3876 1.4835 1.0191 1.353 1.3801 1.3509 1.3728 1.3795 1.4439 1.4266 1.4347 1.4841 1.1241 1.1183 1.0779 1.3704 1.1062 1.1062 1.1079 1.443 1.0752 1.1037 1.3699 1.0731 1.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 8 9 9 10 2 8 9 8 8 9 2 2 5 3 3 6 3 3 3 12 12 18 4 4 7 1 1 10 2 2 2 22 22 23 12 12 16 5 5 6 14 14 17 1 1 16 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 8 13 13 10 20 20 11 15 15 9 11 11 5 7 7 6 7 7 12 18 19 18 19 19 7 21 21 10 14 14 22 23 24 23 24 24 16 25 25 6 26 26 17 27 27 16 28 28 105.5742 110.9688 121.4122 127.619 121.0907 117.6361 115.3511 107.852 113.594 118.6403 116.2282 105.1551 138.6148 129.4393 106.0284 124.5321 119.6703 120.5826 119.6316 111.8098 109.751 107.8006 109.7789 110.7895 106.7659 109.9955 122.4524 127.5519 114.2724 110.1982 135.5282 110.6347 110.6438 109.7959 108.0912 108.8007 108.8204 106.8024 127.4145 125.7831 127.3596 117.3361 115.3032 106.8801 125.0648 128.0551 110.5448 113.1214 136.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 8 13 4 4 13 13 4 4 4 8 8 8 10 10 20 20 9 9 9 20 20 20 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 3 3 18 18 19 19 1 1 10 10 12 12 25 25 14 14 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 12 12 17 17 4 4 8 8 8 8 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 10 14 16 28 11 11 5 7 5 7 22 23 24 22 23 24 6 7 6 7 12 18 19 12 18 19 7 21 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 4 21 4 21 1 14 1 14 1 14 16 25 16 25 17 27 17 27 1 28 1 28 -179.8572 -0.1892 0.1957 -179.6506 -0.011 179.9199 -179.9485 -0.0699 0.126 -179.9954 -59.9386 59.8272 179.9594 119.9799 -120.2542 -0.122 12.2406 -171.6813 163.8962 -20.0257 87.0216 -35.0479 -150.9725 -65.2407 172.6899 56.7652 0.0897 -179.7718 179.8362 -0.0222 -0.3032 -179.8935 174.6709 -1.4448 1.064 -179.3385 179.7111 -0.4027 0.1178 -179.996 -174.9403 1.1393 4.466 -179.4544 -0.1299 179.7227 -179.5782 0.2744 99.6425 -79.9127 -138.3041 42.1408 -20.6312 159.8136 0.1134 -179.905 179.6813 -0.3371 0.0092 179.9584 -179.9728 -0.0236 -0.1298 179.6655 179.923 -0.2817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6889 LenP2D= 22967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.43D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00177 0.00528 0.00786 0.01300 0.01612 0.01649 0.01723 0.01804 0.01818 0.01878 0.01884 0.01939 0.01949 0.02147 0.02149 0.02320 0.03561 0.03841 0.04819 0.05026 0.05513 0.06428 0.07415 0.07708 0.10135 0.12910 0.13476 0.15897 0.15999 0.16001 0.16010 0.16019 0.16059 0.16091 0.16413 0.22018 0.22270 0.22583 0.23480 0.24092 0.24378 0.24797 0.24981 0.25077 0.25651 0.27057 0.29785 0.31442 0.31841 0.32858 0.33007 0.33032 0.33334 0.34150 0.34456 0.35874 0.36209 0.36428 0.36666 0.37074 0.37994 0.38261 0.39485 0.40359 0.42087 0.43931 0.44544 0.45353 0.45878 0.47429 0.48001 0.48240 0.48995 0.51151 0.52090 0.52621 0.53564 RFO step: Lambda=-1.79244986D-07. 1 2 3 0.00232531 0.00000190 0.00000000 0.00000116 0.00000059 0.00000059 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 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 D61 D62 D63 D64 D65 D66 2.68226 2.65991 2.64793 2.61222 2.76052 2.59930 2.79425 1.92820 2.57668 2.58931 2.57019 2.59316 2.59137 2.70772 2.71389 2.70908 2.83229 2.08094 2.09072 2.05818 2.61638 2.08391 2.08405 2.08093 2.74056 2.05630 2.06795 2.61409 2.05628 2.05278 1.86170 1.94779 2.10840 2.22700 2.15219 2.06713 2.05662 1.84181 1.95597 2.06974 2.01680 1.83398 2.43241 2.21785 1.86032 2.20502 2.06998 2.13043 2.08272 1.97444 1.85806 1.89997 1.91210 1.91915 1.89795 1.94087 2.06800 2.27432 2.02384 1.90445 2.35466 1.92530 1.92572 1.87792 1.90358 1.91585 1.91542 1.87510 2.19119 2.21689 2.23613 2.03026 2.01679 1.86603 2.21460 2.20255 1.91749 2.02055 2.34512 -3.12131 0.00047 -0.00301 -3.13809 -0.00050 -3.14147 3.14149 0.00044 -0.00078 3.14136 -1.04803 1.05640 -3.13755 2.09430 -2.08446 0.00478 0.06457 -3.08829 3.07412 -0.07874 1.89383 -0.20716 -2.25034 -1.11647 3.06573 1.02255 0.00035 -3.14128 3.14143 -0.00081 -0.00254 -3.14114 3.12596 -0.00468 0.00542 -3.13915 -3.14108 0.00105 -0.00021 -3.14126 -3.12843 0.00181 0.01423 -3.13871 -0.00010 3.14155 3.14050 -0.00104 1.29594 -1.81922 -2.91732 0.25070 -0.83236 2.33566 0.00209 -3.13371 3.11853 -0.01727 -0.00390 3.13726 3.13179 -0.01023 0.00427 3.13765 -3.13690 -0.00352 -0.00003 0.00006 -0.00017 0.00007 -0.00001 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 0.00003 0.00006 -0.00007 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00002 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00038 0.00010 -0.00003 0.00000 -0.00010 -0.00002 -0.00017 -0.00003 -0.00011 -0.00001 0.00012 -0.00004 -0.00005 0.00017 -0.00006 0.00004 0.00007 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00015 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00007 0.00007 -0.00004 -0.00003 0.00004 0.00009 0.00000 0.00013 0.00009 -0.00011 0.00006 -0.00001 -0.00005 0.00020 -0.00010 -0.00010 -0.00003 -0.00002 0.00005 -0.00013 0.00000 0.00010 0.00021 0.00016 -0.00036 -0.00009 0.00044 -0.00036 0.00011 -0.00003 -0.00007 0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00000 0.00039 -0.00039 0.00001 0.00010 -0.00011 0.00000 -0.00028 0.00028 -0.00004 -0.00015 0.00018 -0.00010 0.00011 -0.00017 -0.00015 0.00011 0.00017 0.00003 -0.00021 -0.00003 -0.00027 -0.00018 -0.00019 -0.00019 -0.00012 -0.00013 -0.00013 -0.00013 -0.00020 0.00117 0.00111 0.00182 0.00164 0.00202 0.00052 0.00034 0.00071 0.00003 -0.00022 -0.00038 -0.00010 0.00059 -0.00060 0.00003 0.00010 -0.00061 0.00058 -0.00008 -0.00031 0.00021 -0.00002 0.00037 0.00030 -0.00006 -0.00013 -0.00015 0.00013 0.00025 0.00054 -0.00074 -0.00102 -0.00067 -0.00096 -0.00089 -0.00117 -0.00002 -0.00007 0.00025 0.00020 -0.00009 0.00008 -0.00003 0.00013 0.00016 0.00013 0.00000 -0.00004 -0.00007 0.00010 -0.00015 0.00009 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 0.00007 0.00006 -0.00010 0.00005 0.00006 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00011 0.00006 0.00005 -0.00011 0.00007 -0.00007 0.00004 -0.00004 -0.00002 0.00002 -0.00006 -0.00002 0.00008 -0.00009 -0.00003 0.00012 0.00002 0.00001 -0.00002 -0.00003 -0.00005 0.00020 0.00001 -0.00009 -0.00004 0.00003 -0.00005 0.00002 0.00003 0.00010 -0.00013 -0.00001 -0.00003 -0.00010 0.00004 0.00003 0.00007 -0.00002 0.00013 -0.00011 -0.00004 0.00008 -0.00004 -0.00004 -0.00012 0.00015 0.00007 -0.00009 0.00002 -0.00025 -0.00015 0.00021 0.00004 0.00011 0.00011 0.00000 -0.00022 0.00000 -0.00021 -0.00041 -0.00039 -0.00038 -0.00041 -0.00039 -0.00038 -0.00030 0.00023 0.00004 0.00057 0.00150 0.00154 0.00151 0.00117 0.00121 0.00118 0.00004 -0.00008 -0.00023 0.00003 0.00001 0.00045 0.00032 -0.00020 0.00008 -0.00036 0.00007 -0.00014 0.00022 0.00001 -0.00031 0.00022 -0.00054 0.00000 -0.00017 -0.00002 0.00005 0.00019 0.00020 0.00007 0.00013 0.00000 0.00003 -0.00010 0.00004 0.00008 0.00017 0.00020 0.00008 0.00005 0.00005 0.00001 -0.00018 0.00003 -0.00014 0.00007 -0.00008 0.00013 -0.00053 0.00019 -0.00003 -0.00002 -0.00011 -0.00003 -0.00018 -0.00008 -0.00015 0.00007 0.00018 -0.00014 0.00000 0.00022 -0.00003 0.00000 0.00007 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00014 0.00001 -0.00002 -0.00004 0.00003 0.00003 -0.00004 0.00013 0.00002 -0.00015 0.00011 0.00002 0.00005 0.00009 0.00007 -0.00009 0.00000 -0.00003 0.00003 0.00011 -0.00013 0.00002 -0.00001 -0.00001 0.00002 -0.00016 -0.00005 0.00030 0.00022 0.00007 -0.00041 -0.00005 0.00039 -0.00034 0.00014 0.00007 -0.00020 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00004 -0.00002 0.00052 -0.00050 -0.00002 0.00017 -0.00015 -0.00004 -0.00040 0.00044 0.00003 -0.00023 0.00021 -0.00034 -0.00004 0.00004 -0.00011 0.00023 0.00028 0.00003 -0.00042 -0.00003 -0.00048 -0.00059 -0.00058 -0.00057 -0.00053 -0.00052 -0.00051 -0.00043 0.00004 0.00122 0.00168 0.00333 0.00318 0.00353 0.00169 0.00154 0.00189 0.00007 -0.00030 -0.00061 -0.00007 0.00059 -0.00015 0.00035 -0.00010 -0.00053 0.00021 -0.00001 -0.00046 0.00044 -0.00001 0.00006 0.00053 -0.00060 -0.00013 -0.00032 0.00011 0.00030 0.00073 -0.00054 -0.00095 -0.00054 -0.00096 -0.00086 -0.00127 0.00002 0.00001 0.00042 0.00040 0.00000 0.00012 0.00002 0.00014 -0.00002 0.00016 -0.00015 0.00004 2.68218 2.66003 2.64741 2.61242 2.76049 2.59928 2.79415 1.92817 2.57650 2.58923 2.57003 2.59323 2.59155 2.70758 2.71389 2.70930 2.83226 2.08093 2.09079 2.05816 2.61634 2.08391 2.08404 2.08091 2.74070 2.05631 2.06793 2.61405 2.05630 2.05280 1.86166 1.94792 2.10841 2.22685 2.15230 2.06715 2.05667 1.84190 1.95604 2.06964 2.01680 1.83395 2.43244 2.21795 1.86019 2.20504 2.06997 2.13043 2.08274 1.97429 1.85801 1.90026 1.91233 1.91922 1.89754 1.94082 2.06839 2.27398 2.02398 1.90452 2.35445 1.92530 1.92570 1.87787 1.90359 1.91585 1.91546 1.87508 2.19170 2.21639 2.23611 2.03044 2.01664 1.86599 2.21420 2.20299 1.91752 2.02031 2.34533 -3.12165 0.00043 -0.00298 -3.13820 -0.00027 -3.14119 3.14152 0.00002 -0.00081 3.14088 -1.04862 1.05582 -3.13812 2.09376 -2.08498 0.00427 0.06414 -3.08825 3.07534 -0.07706 1.89716 -0.20399 -2.24681 -1.11477 3.06727 1.02445 0.00042 -3.14158 3.14083 -0.00087 -0.00194 -3.14129 3.12630 -0.00479 0.00489 -3.13893 -3.14109 0.00060 0.00023 -3.14127 -3.12837 0.00234 0.01363 -3.13884 -0.00042 -3.14153 3.14080 -0.00032 1.29541 -1.82016 -2.91787 0.24975 -0.83322 2.33439 0.00212 -3.13370 3.11895 -0.01686 -0.00390 3.13739 3.13180 -0.01009 0.00424 3.13781 -3.13705 -0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000025 0.007479 0.002325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.353004e-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 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 10 11 12 13 13 13 14 14 15 16 16 17 12 17 4 8 13 9 10 20 11 8 15 9 15 8 9 11 12 18 19 21 14 22 23 24 16 25 26 17 27 28 1.4194 1.4076 1.4012 1.3823 1.4608 1.3755 1.4787 1.0204 1.3635 1.3702 1.3601 1.3722 1.3713 1.4329 1.4361 1.4336 1.4988 1.1012 1.1064 1.0891 1.3845 1.1028 1.1028 1.1012 1.4502 1.0881 1.0943 1.3833 1.0881 1.0863 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 12 4 4 8 9 9 10 2 8 9 8 8 9 2 2 5 3 3 6 3 3 3 12 12 18 4 4 7 1 1 10 2 2 2 22 22 23 12 12 16 5 5 6 14 14 17 1 1 16 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 8 13 13 10 20 20 11 15 15 9 11 11 5 7 7 6 7 7 12 18 19 18 19 19 7 21 21 10 14 14 22 23 24 23 24 24 16 25 25 6 26 26 17 27 27 16 28 28 106.6675 111.6004 120.8022 127.5974 123.3112 118.438 117.8355 105.5281 112.0686 118.5871 115.554 105.0792 139.3667 127.0733 106.5886 126.3381 118.6012 122.0649 119.3308 113.1273 106.4589 108.8601 109.5554 109.9589 108.7445 111.2037 118.4875 130.3089 115.9577 109.1168 134.912 110.3114 110.3356 107.5968 109.0669 109.7701 109.7454 107.4351 125.5458 127.0182 128.1207 116.3255 115.5536 106.9157 126.8873 126.1969 109.8642 115.7689 134.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 17 17 12 12 8 13 4 4 13 13 4 4 4 8 8 8 10 10 20 20 9 9 9 20 20 20 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 3 3 18 18 19 19 1 1 10 10 12 12 25 25 14 14 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 12 12 17 17 4 4 8 8 8 8 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 10 14 16 28 11 11 5 7 5 7 22 23 24 22 23 24 6 7 6 7 12 18 19 12 18 19 7 21 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 4 21 4 21 1 14 1 14 1 14 16 25 16 25 17 27 17 27 1 28 1 -178.8378 0.0271 -0.1727 -179.7992 -0.0285 -179.9928 179.9942 0.0253 -0.0446 179.9866 -60.0477 60.5272 -179.7683 119.9943 -119.4309 0.2737 3.6998 -176.9459 176.1341 -4.5116 108.5082 -11.8696 -128.9352 -63.9687 175.6535 58.5878 0.0203 -179.9822 179.9909 -0.0461 -0.1455 -179.9743 179.104 -0.2684 0.3103 -179.8598 -179.9706 0.0603 -0.0118 -179.981 -179.2459 0.1039 0.8152 -179.835 -0.0056 -180.0027 179.9373 -0.0598 74.2521 -104.2334 -167.1503 14.3642 -47.6908 133.8237 0.1198 -179.5482 178.6787 -0.9894 -0.2236 179.7519 179.4382 -0.5864 0.2444 179.774 -179.7312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.15059999999988 AuxInfo=1/0/N:13,16,14,17,10,11,15,12,7,9,8,3,6,5,4,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:28ONNN2N2N2C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s12;s5s6;s14;s1s16;s10;s10;s3;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.595338 0.000000 3.313841 4.707668 0.000000 7.259743 1.373378 4.486737 0.000000 6.996366 2.506010 4.245028 3.623444 0.000000 4.850816 4.115491 2.386635 4.617749 2.447320 0.000000 5.431111 2.264967 2.444394 2.283935 2.499722 2.420038 0.000000 6.642040 1.391349 3.723450 2.278080 1.380078 2.745510 1.443890 0.000000 4.381770 3.590704 1.387603 3.702915 2.860287 1.372829 1.426626 2.437378 0.000000 2.431606 6.056077 1.483454 5.941785 5.159275 2.846400 3.808058 4.935818 2.500403 0.000000 5.979737 2.203643 3.219506 1.352995 3.622923 3.835474 1.434664 2.286087 2.676709 4.689911 0.000000 1.410377 6.639267 2.457479 6.517367 5.737444 3.517557 4.475796 5.549575 3.272710 1.484128 5.296566 0.000000 9.002713 1.468789 6.143869 2.479154 3.166123 5.269080 3.704890 2.566719 4.959312 7.452333 3.602751 8.005659 0.000000 2.280784 6.807342 3.381549 6.858041 5.688055 3.680380 4.861454 5.689844 3.747008 2.642638 5.783789 1.370443 8.057908 0.000000 6.150908 3.635061 3.637213 4.516003 1.350891 1.379451 2.739699 2.285154 2.367051 4.225770 4.126137 4.804005 4.488478 4.739188 0.000000 2.275262 7.872564 4.486081 7.790665 6.971326 5.085983 5.986751 6.873115 5.003923 3.736980 6.711381 2.259119 9.116342 1.442987 6.109869 0.000000 1.398422 8.265845 4.417731 7.978740 7.622459 5.610375 6.241887 7.337879 5.269291 3.609776 6.784363 2.236921 9.605821 2.259830 6.791947 1.369906 0.000000 3.282893 6.221131 2.142719 6.332857 4.904734 2.475616 4.084066 4.967913 2.669949 1.124089 5.190020 2.143662 7.529573 2.934983 3.785034 4.202032 4.314795 0.000000 2.507154 6.793448 2.113207 6.534543 6.076710 3.817096 4.539747 5.759061 3.349575 1.118338 5.229778 2.152099 8.218488 3.474628 5.184305 4.324759 3.862296 1.799866 0.000000 3.259113 4.791804 1.019086 4.284160 4.828710 3.279970 2.632131 4.052951 2.067810 2.129258 2.938109 2.791161 6.259629 3.768220 4.428198 4.623223 4.349723 3.031281 2.454016 0.000000 5.690311 3.232402 3.247138 2.134891 4.641544 4.474498 2.259498 3.339354 3.163264 4.678330 1.077943 5.249649 4.566232 5.894144 4.996385 6.672910 6.537482 5.365128 5.035899 2.651370 0.000000 9.689607 2.127518 6.681132 2.803143 3.917985 5.951614 4.288886 3.280165 5.573768 8.037809 4.005315 8.727142 1.106245 8.903835 5.211140 9.989785 10.390993 8.113696 8.706817 6.757879 4.871784 0.000000 9.342193 2.127579 6.712061 2.802523 3.919604 5.950280 4.289596 3.281660 5.577145 8.025164 4.005865 8.417670 1.106176 8.372009 5.212101 9.307321 9.823044 8.192233 8.820800 6.724753 4.873471 1.790920 0.000000 9.258172 2.118251 6.416493 3.384766 2.767228 5.130941 4.063341 2.693951 5.116200 7.602050 4.314613 8.145220 1.107896 8.086570 4.113090 9.212694 9.825692 7.525735 8.437845 6.692131 5.350638 1.800328 1.800493 0.000000 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7.109852 1.401226 4.541603 0.000000 7.074564 2.464126 4.245103 3.627976 0.000000 4.972093 4.093582 2.362661 4.642705 2.456210 0.000000 5.337895 2.257189 2.460047 2.308317 2.501455 2.424097 0.000000 6.600610 1.382329 3.714342 2.302254 1.370202 2.728114 1.432866 0.000000 4.351211 3.585328 1.375491 3.737427 2.870691 1.372243 1.436131 2.427113 0.000000 2.474538 6.070082 1.478655 6.002694 5.174166 2.845713 3.835885 4.936792 2.512439 0.000000 5.792932 2.201272 3.262585 1.363521 3.611437 3.840906 1.433582 2.275312 2.691183 4.738827 0.000000 1.419390 6.882483 2.484693 6.744682 6.053650 3.805766 4.699928 5.804701 3.492122 1.498783 5.478835 0.000000 8.924207 1.460803 6.139639 2.488721 3.100251 5.228091 3.687932 2.551231 4.940366 7.449173 3.594281 8.253959 0.000000 2.284460 7.488089 3.579360 7.493122 6.433262 4.286625 5.458564 6.370880 4.273524 2.663342 6.329272 1.384527 8.766991 0.000000 6.278902 3.599176 3.610466 4.525723 1.360084 1.371293 2.732316 2.264430 2.358878 4.216867 4.114185 5.109490 4.432889 5.428854 0.000000 2.284298 8.428999 4.575714 8.270203 7.637296 5.610608 6.439974 7.437243 5.403325 3.775695 7.094353 2.285466 9.721321 1.450243 6.738794 0.000000 1.407561 8.408035 4.339363 8.034104 7.941726 5.910037 6.346450 7.526137 5.406965 3.662484 6.781688 2.267587 9.778295 2.276885 7.139934 1.383318 0.000000 3.388363 6.098850 2.078870 6.278622 4.774491 2.322425 3.991300 4.831039 2.557933 1.101185 5.133318 2.136310 7.381812 2.856602 3.629494 4.199060 4.398679 0.000000 2.676191 6.718799 2.113791 6.544918 5.944383 3.665617 4.487805 5.648126 3.262974 1.106362 5.247101 2.145326 8.115585 3.405858 5.013618 4.338038 3.982646 1.794338 0.000000 3.021072 4.808528 1.020359 4.331574 4.840432 3.279549 2.644505 4.051451 2.066354 2.153262 2.973355 2.844850 6.267927 4.026484 4.420752 4.755197 4.247739 2.994894 2.504858 0.000000 5.473285 3.228469 3.359352 2.112362 4.658000 4.531977 2.293800 3.347664 3.229724 4.796357 1.089142 5.427673 4.549412 6.385383 5.025199 6.981559 6.467859 5.398891 5.167248 2.748565 0.000000 9.566146 2.113855 6.690184 2.799031 3.848598 5.906283 4.266954 3.259045 5.552830 8.033386 3.992237 8.948079 1.102756 9.573652 5.151004 10.540954 10.506350 7.994899 8.588985 6.754456 4.845635 0.000000 9.263570 2.114212 6.692724 2.802669 3.843671 5.901202 4.266022 3.256412 5.550389 8.019671 3.994186 8.667988 1.102830 9.093617 5.145831 9.935223 10.003293 8.015708 8.747438 6.742678 4.848638 1.796349 0.000000 9.183610 2.078259 6.351559 3.373919 2.654012 5.035314 4.002169 2.637479 5.044321 7.535761 4.269679 8.363052 1.101180 8.773431 4.008497 9.821854 10.016522 7.308058 8.248565 6.646335 5.306726 1.802820 1.802606 0.000000 3.334266 7.479795 3.969321 7.684501 6.116847 4.040130 5.581005 6.280738 4.361966 3.080374 6.621108 2.202878 8.662402 1.088146 5.025098 2.277605 3.330988 2.873586 3.921906 4.607747 6.845639 9.515624 9.007381 8.535240 0.000000 6.898794 4.523295 4.452621 5.556529 2.089838 2.091065 3.826135 3.261260 3.324984 4.785912 5.205835 5.617405 5.151954 5.759163 1.094310 7.124169 7.681839 3.997773 5.566061 5.344150 6.118251 5.862952 5.856820 4.534947 5.171510 0.000000 3.334593 9.194345 5.589237 9.080616 8.349110 6.424818 7.309311 8.217863 6.313819 4.807918 7.966134 3.338101 10.426806 2.276330 7.457414 1.088134 2.208048 5.125560 5.394870 5.782813 7.880705 11.299689 10.570268 10.490270 2.758541 7.760724 0.000000 2.119125 9.094589 5.130623 8.585720 8.837717 6.878440 7.079303 8.315501 6.254364 4.564936 7.338869 3.270518 10.473067 3.355839 8.109015 2.279257 1.086283 5.388170 4.744777 4.862233 6.887633 11.170205 10.645321 10.792414 4.393876 8.702013 2.787344 0.000000 1.1553791 0.2182982 0.2005396 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= 186 186 186 186 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6823 LenP2D= 22661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -773.517158460489 -773.529499852987 -0.012341392498 -773.670527684541 -0.141027831555 -773.684687390961 -0.014159706419 -773.711463643424 -0.026776252463 -773.713831305085 -0.002367661662 -773.713979746108 -0.000148441023 -773.714001479266 -0.000021733158 -773.714008054836 -0.000006575570 -773.714061236160 -0.000053181325 -773.714061617436 -0.000000381275 -773.714061561365 0.000000056071 -773.714061704489 -0.000000143125 -773.714061716523 -0.000000012034 -773.714061717208 -0.000000000685 -773.714061717232 -0.000000000024 -773.714061717254 -0.000000000022 -773.714061717 17 7.703717417378e+02 -4.040857534139e+03 1.377843026037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78437518e-01 -4.48130610e-01 -6.17279672e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000934316 0.000870687 -0.002123087 -0.000112411 0.020295686 -0.008662066 0.000540222 0.011562308 -0.008729587 0.007886329 -0.024152173 0.006843400 0.012524638 -0.009198338 -0.000811844 -0.001055820 0.000718722 0.000954590 0.011682790 -0.000101346 -0.006032028 -0.012461847 0.006399543 0.001228398 -0.001695866 0.002437170 0.006381675 0.005266995 0.015239799 0.013081191 -0.003703565 0.016595707 -0.005313580 0.000878595 0.003406138 0.014885783 0.003383594 -0.000964418 -0.001041216 -0.004657348 -0.001364989 -0.006146089 -0.008651738 -0.000567536 0.002917410 0.004378363 0.003314215 -0.002873187 -0.003460371 -0.004752057 0.005587212 0.003174219 -0.015267583 -0.000240168 0.001433403 -0.000405206 -0.008849515 0.002430380 -0.002345753 0.002200151 0.001257718 -0.008945149 0.003474014 -0.002643535 0.000179211 0.000062176 -0.001955928 0.000821257 0.001543849 -0.004691570 -0.002977107 0.003452796 0.006742782 0.005851671 -0.002289300 0.001138793 -0.005980022 0.001997118 -0.005830274 -0.001823428 -0.009267145 -0.012732865 -0.008847009 -0.002230952 0.024152173 0.007146882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.720918160945 -773.721014531791 -0.000096370845 -773.721014453889 0.000000077901 -773.721123551010 -0.000109097121 -773.721122790039 0.000000760971 -773.721124141227 -0.000001351187 -773.721124175763 -0.000000034536 -773.721124207960 -0.000000032197 -773.721124209173 -0.000000001212 -773.721124209451 -0.000000000279 -773.721124209456 -0.000000000004 -773.721124209437 0.000000000019 -773.721124209 12 7.702281645412e+02 -4.016449360553e+03 1.365737425673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833880 -14.078252 -14.040218 -14.035379 -14.001921 -13.997337 -10.000510 -9.976073 -9.964455 -9.963634 -9.959246 -9.953011 -9.938198 -9.935320 -9.924938 -9.915776 -9.914189 -1.019969 -0.972812 -0.912404 -0.873151 -0.807820 -0.776556 -0.738045 -0.732514 -0.707470 -0.656811 -0.635613 -0.610318 -0.583933 -0.551752 -0.540803 -0.518681 -0.503821 -0.485465 -0.474505 -0.461798 -0.440959 -0.434041 -0.418891 -0.405356 -0.402259 -0.389737 -0.387185 -0.382844 -0.374994 -0.368704 -0.357512 -0.354044 -0.339781 -0.327285 -0.312285 -0.256192 -0.254981 -0.249520 -0.238998 -0.231841 -0.215259 -0.207432 -0.197310 -0.071287 -0.044147 -0.035978 -0.006416 0.014872 0.045139 0.070044 0.086051 0.092172 0.098172 0.100672 0.111215 0.114849 0.122534 0.127962 0.132300 0.137746 0.144417 0.146511 0.158844 0.163483 0.164268 0.171279 0.179896 0.198846 0.199731 0.216777 0.222751 0.224430 0.231792 0.244768 0.254177 0.270205 0.271551 0.276451 0.279393 0.287269 0.288744 0.297539 0.300494 0.307256 0.312744 0.321974 0.334415 0.343019 0.343855 0.353874 0.358691 0.367687 0.373286 0.381853 0.392551 0.399818 0.406106 0.422120 0.426870 0.432192 0.441103 0.445768 0.469417 0.480384 0.497503 0.507399 0.519480 0.530606 0.535394 0.555657 0.573241 0.588761 0.592707 0.611089 0.624731 0.638249 0.641908 0.658253 0.687154 0.692735 0.707928 0.718744 0.725708 0.741837 0.752412 0.777941 0.822266 0.834705 0.851473 0.867773 0.882219 0.886475 0.911928 0.919669 0.948792 0.972878 0.978951 1.013520 1.038107 1.060980 1.064220 1.111415 1.119001 1.122167 1.137092 1.152451 1.177537 1.184685 1.197826 1.211973 1.269862 1.350633 1.357974 1.404834 1.456628 1.470199 1.547355 1.697990 22.310387 22.372033 22.428035 22.475666 22.546385 22.568809 22.570161 22.600585 22.625636 22.707601 22.715831 31.439908 31.476693 31.486615 31.538308 31.562952 41.486644 29.116181 22.045395 22.045589 22.048886 22.046200 22.045938 15.956538 15.953332 15.956135 15.956501 15.956738 15.957343 15.954081 15.956921 15.951601 15.956010 15.955126 2.486735 1.885596 1.843386 1.915758 2.060463 1.905778 1.824521 1.797689 1.800542 1.684833 1.732281 1.716161 1.695056 1.576166 1.644466 1.465552 1.530193 1.438414 1.527235 1.668538 1.429826 1.155811 1.421929 1.607054 1.342406 1.426741 1.327795 1.515877 1.288973 1.364346 1.328229 1.375817 1.328565 2.161322 1.398368 1.917828 1.630581 1.542992 1.980583 1.555656 1.464379 1.743605 1.747519 1.853561 1.852691 1.873571 1.904428 1.528050 1.392365 1.797429 1.837475 1.624614 2.097824 1.440421 1.265704 1.643157 1.381810 1.817691 1.232579 1.634181 1.475730 1.566555 1.307872 1.706513 1.215980 0.935503 1.301587 1.656092 1.338733 1.124293 1.460500 1.410714 1.140778 1.489543 2.257895 1.497720 1.822558 1.370398 1.722074 1.693435 1.737883 1.767749 1.391161 2.041815 2.293710 1.859217 1.546594 1.736552 1.868249 1.581498 1.584318 1.963935 1.670262 1.577507 2.183261 2.090351 2.052401 1.990882 2.173079 2.098843 1.944809 2.475687 2.233778 2.884750 2.525769 2.037023 2.000963 2.083814 2.603493 2.414517 2.554072 2.633530 2.390472 2.664452 2.094693 2.826704 2.014061 2.650345 2.295097 2.294285 2.409945 2.495784 2.347160 2.320713 2.585152 2.496359 2.584886 2.800517 2.581599 2.819372 2.787528 2.826042 2.862197 2.651782 2.909238 2.657514 2.952987 2.740850 2.696382 2.530320 2.657029 2.753390 2.733041 2.662127 2.689320 2.849644 2.837024 2.926872 2.747144 2.751367 3.172442 3.784445 2.881269 3.597628 3.760179 4.088047 4.166039 5.288918 57.410448 57.403238 57.402180 57.398057 57.392295 57.406226 57.406934 57.398237 57.388591 57.386907 57.391219 80.092631 80.070432 80.049223 80.071816 80.069535 105.845808 7.702281645412D+02 PT2727.600S 2017-11-27T18:47:33.000+01:00 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.235016 -0.149208 -0.337726 -0.005219 -0.040691 -0.101632 0.013468 0.130014 0.237555 -0.532276 -0.416531 0.367611 -0.607989 -0.391160 -0.361928 -0.269685 -0.186919 0.269614 0.244195 0.303721 0.261633 0.247318 0.246962 0.260908 0.284839 0.240763 0.261883 0.265494 0.00000 -13.99734 -10.00051 -9.97607 -9.96445 -9.96363 -9.95925 -9.95301 -9.93820 -9.93532 -9.92494 -9.91578 -9.91419 -1.01997 -0.97281 -0.91240 -0.87315 -0.80782 -0.77656 -0.73804 -0.73251 -0.70747 -0.65681 -0.63561 -0.61032 -0.58393 -0.55175 -0.54080 -0.51868 -0.50382 -0.48546 -0.47451 -0.46180 -0.44096 -0.43404 -0.41889 -0.40536 -0.40226 -0.38974 -0.38719 -0.38284 -0.37499 -0.36870 -0.35751 -0.35404 -0.33978 -0.32729 -0.31229 -0.25619 -0.25498 -0.24952 -0.23900 -0.23184 -0.21526 -0.20743 -0.19731 -0.07129 -0.04415 -0.03598 -0.00642 0.01487 0.04514 0.07004 0.08605 0.09217 0.09817 0.10067 0.11122 0.11485 0.12253 0.12796 0.13230 0.13775 0.14442 0.14651 0.15884 0.16348 0.16427 0.17128 0.17990 0.19885 0.19973 0.21678 0.22275 0.22443 0.23179 0.24477 0.25418 0.27021 0.27155 0.27645 0.27939 0.28727 0.28874 0.29754 0.30049 0.30726 0.31274 0.32197 0.33441 0.34302 0.34386 0.35387 0.35869 0.36769 0.37329 0.38185 0.39255 0.39982 0.40611 0.42212 0.42687 0.43219 0.44110 0.44577 0.46942 0.48038 0.49750 0.50740 0.51948 0.53061 0.53539 0.55566 0.57324 0.58876 0.59271 0.61109 0.62473 0.63825 0.64191 0.65825 0.68715 0.69273 0.70793 0.71874 0.72571 0.74184 0.75241 0.77794 0.82227 0.83471 0.85147 0.86777 0.88222 0.88647 0.91193 0.91967 0.94879 0.97288 0.97895 1.01352 1.03811 1.06098 1.06422 1.11142 1.11900 1.12217 1.13709 1.15245 1.17754 1.18469 1.19783 1.21197 1.26986 1.35063 1.35797 1.40483 1.45663 1.47020 1.54736 1.69799 22.31039 22.37203 22.42803 22.47567 22.54638 22.56881 22.57016 22.60059 22.62564 22.70760 22.71583 31.43991 31.47669 31.48662 31.53831 31.56295 41.48664 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 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13240 0.85929 0.95806 0.89032 1.09507 1.12620 1.19588 0.29951 0.31824 0.37149 1.15925 0.83097 0.83410 0.70922 1.00499 0.94815 1.09921 0.13522 0.11776 0.32766 1.15911 0.83118 0.82060 0.72237 0.96836 0.99852 1.14959 0.13379 0.18864 0.39466 1.16011 0.83001 0.91449 0.81582 0.97817 0.95893 0.86978 0.10425 0.16000 0.22294 1.15975 0.83033 0.88615 0.74561 1.06523 0.92750 0.93753 0.20704 -0.00094 0.29549 1.15968 0.83042 0.87847 0.73490 1.05453 0.98935 0.90709 0.20895 0.10949 0.24101 1.17418 0.81401 0.74485 0.43668 0.89831 0.89957 0.87188 -0.00531 -0.04789 0.19502 1.17430 0.81408 0.76879 0.25239 0.86944 0.87075 0.84814 0.08762 -0.02284 0.18619 1.17441 0.81405 0.77590 0.24647 0.87160 0.88632 0.79055 0.01140 0.05259 0.12271 1.17422 0.81424 0.72679 0.70654 0.81102 0.91799 0.94494 0.05463 0.16793 0.18992 1.17433 0.81413 0.75870 0.54528 0.85212 0.91571 0.84294 0.12758 0.16083 0.22307 1.17447 0.81404 0.77304 0.31397 0.85632 0.75876 0.90326 0.00374 0.03388 -0.01027 1.17422 0.81438 0.73667 0.69914 0.77890 0.98415 0.93901 0.09104 0.20383 0.18972 1.17435 0.81421 0.75044 0.53431 0.85430 0.89544 0.88291 0.14433 0.22160 0.13237 1.17448 0.81423 0.78294 0.46602 0.83008 0.94033 0.78251 0.21315 0.14847 0.20639 1.17437 0.81426 0.75534 0.47862 0.86583 0.85137 0.90814 0.16571 0.06987 0.17123 1.17446 0.81418 0.77281 0.45740 0.80515 0.93296 0.80260 0.14559 0.16919 0.09445 0.50055 0.21628 0.50959 0.24921 0.49462 0.18655 0.51282 0.22777 0.50935 0.24522 0.50936 0.24520 0.50490 0.23249 0.51031 0.22185 0.51606 0.24095 0.51025 0.23567 0.51048 0.23092 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.246450 -0.166528 -0.366821 -0.014496 -0.053693 -0.113877 0.018690 0.151119 0.253996 -0.508220 -0.414706 0.378789 -0.611058 -0.404255 -0.358594 -0.254732 -0.168785 0.283172 0.241193 0.318834 0.259414 0.245432 0.245443 0.262610 0.267848 0.242989 0.254083 0.258602 0.00000 -7.85809708e-01 -3.24424776e-01 4.06622679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9973 -0.8246 0.1034 2.1633 -87.2009 -100.9241 -95.6406 2.9246 0.6786 -0.7937 7.3877 -6.3356 -1.0521 2.9246 0.6786 -0.7937 19.1104 21.1852 -1.8529 -30.8903 -22.5608 -43.8219 -10.0932 3.0543 -1.7453 11.0907 -5149.6846 -926.8598 -437.3652 254.9228 102.7034 233.3507 33.5541 40.5759 59.9610 -1160.8424 -985.2169 -218.3527 71.6376 -5.8350 19.2183 0 -773.7211242 3.795E-9 5.343E-5 5.4925406,-4.7103395,-0.7822011,2.1743964,0.5044985,-0.5900649 C01 [X(C11H11N5O1)] -0.7858097 -0.3244248 0.0406623 @ 0.000054037 0.000018145 0.000033056 -0.000047890 -0.000236901 0.000070042 -0.000038982 0.000023500 -0.000024515 0.000021887 0.000164881 -0.000053102 -0.000043056 -0.000014234 0.000048902 -0.000055555 0.000030758 0.000036079 -0.000002500 0.000033542 -0.000093553 -0.000058257 0.000118140 0.000051626 0.000010441 -0.000020669 0.000030697 0.000036231 0.000013899 -0.000019826 0.000121744 -0.000081996 0.000025611 -0.000054571 -0.000100832 0.000019924 0.000006363 0.000009892 -0.000019760 0.000094097 0.000058385 0.000047760 0.000100498 -0.000017437 -0.000110871 -0.000062212 -0.000067114 0.000017027 -0.000028500 0.000029645 -0.000059755 -0.000000768 -0.000007500 0.000015019 -0.000004793 0.000021989 -0.000001991 0.000013849 0.000008643 0.000003929 -0.000022095 0.000014982 -0.000002350 -0.000006337 0.000004533 0.000004671 -0.000001882 -0.000003456 0.000008665 -0.000011400 -0.000006738 0.000006140 -0.000024377 -0.000007217 -0.000046008 -0.000012874 0.000000247 0.000020742 0.000014461 0.000032684 -0.000028927 0.000002440 -0.000019770 0.000020770 218.15059999999988 AuxInfo=1/0/N:13,16,14,17,10,11,15,12,7,9,8,3,6,5,4,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:28ONNN2N2N2C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s12;s5s6;s14;s1s16;s10;s10;s3;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000219768 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.15059999999988 0 1 AuxInfo=1/0/N:13,16,14,17,10,11,15,12,7,9,8,3,6,5,4,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:28ONNN2N2N2C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s12;s5s6;s14;s1s16;s10;s10;s3;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5255.inp" -scrdir="/scratch/" chk=000219768-Freq.chk nprocshared=4 mem=7GB #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 000219768 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000254 0.000068 0.123392 0.032697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.594718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.7626244464 192 452 192 60 60 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 28 28 28 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 0 218.15059999999988 AuxInfo=1/0/N:13,16,14,17,10,11,15,12,7,9,8,3,6,5,4,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:28ONNN2N2N2C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s12;s5s6;s14;s1s16;s10;s10;s3;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.504780 0.000000 3.135337 4.717206 0.000000 7.109852 1.401226 4.541603 0.000000 7.074564 2.464126 4.245104 3.627976 0.000000 4.972093 4.093582 2.362661 4.642705 2.456210 0.000000 5.337895 2.257189 2.460047 2.308317 2.501456 2.424097 0.000000 6.600609 1.382329 3.714342 2.302253 1.370203 2.728114 1.432866 0.000000 4.351212 3.585328 1.375492 3.737426 2.870691 1.372243 1.436131 2.427112 0.000000 2.474537 6.070083 1.478655 6.002694 5.174167 2.845714 3.835885 4.936792 2.512440 0.000000 5.792932 2.201273 3.262585 1.363521 3.611438 3.840905 1.433582 2.275312 2.691183 4.738827 0.000000 1.419390 6.882483 2.484692 6.744682 6.053650 3.805766 4.699928 5.804700 3.492122 1.498782 5.478835 0.000000 8.924207 1.460804 6.139639 2.488721 3.100251 5.228091 3.687932 2.551232 4.940366 7.449174 3.594281 8.253959 0.000000 2.284460 7.488088 3.579360 7.493121 6.433262 4.286625 5.458564 6.370880 4.273524 2.663342 6.329272 1.384527 8.766991 0.000000 6.278902 3.599176 3.610466 4.525722 1.360084 1.371292 2.732316 2.264430 2.358877 4.216868 4.114185 5.109489 4.432889 5.428854 0.000000 2.284298 8.428999 4.575713 8.270203 7.637296 5.610608 6.439974 7.437243 5.403325 3.775695 7.094353 2.285466 9.721321 1.450243 6.738794 0.000000 1.407561 8.408035 4.339362 8.034104 7.941726 5.910037 6.346450 7.526137 5.406965 3.662483 6.781688 2.267587 9.778295 2.276886 7.139934 1.383318 0.000000 3.388363 6.098850 2.078870 6.278622 4.774491 2.322426 3.991300 4.831039 2.557933 1.101185 5.133318 2.136309 7.381812 2.856602 3.629494 4.199060 4.398679 0.000000 2.676191 6.718800 2.113792 6.544918 5.944384 3.665618 4.487805 5.648126 3.262975 1.106362 5.247101 2.145326 8.115586 3.405858 5.013619 4.338038 3.982646 1.794339 0.000000 3.021072 4.808528 1.020359 4.331574 4.840432 3.279549 2.644504 4.051451 2.066354 2.153262 2.973354 2.844850 6.267927 4.026484 4.420751 4.755198 4.247739 2.994894 2.504859 0.000000 5.473285 3.228469 3.359352 2.112363 4.658001 4.531977 2.293800 3.347664 3.229724 4.796357 1.089142 5.427672 4.549413 6.385383 5.025199 6.981559 6.467858 5.398891 5.167248 2.748564 0.000000 9.566146 2.113855 6.690184 2.799031 3.848598 5.906283 4.266954 3.259045 5.552830 8.033387 3.992237 8.948079 1.102756 9.573652 5.151005 10.540954 10.506349 7.994899 8.588986 6.754456 4.845635 0.000000 9.263570 2.114212 6.692724 2.802670 3.843671 5.901202 4.266022 3.256412 5.550389 8.019671 3.994186 8.667989 1.102830 9.093617 5.145831 9.935224 10.003293 8.015708 8.747439 6.742678 4.848639 1.796349 0.000000 9.183610 2.078260 6.351559 3.373919 2.654012 5.035314 4.002169 2.637480 5.044321 7.535762 4.269680 8.363052 1.101180 8.773431 4.008497 9.821855 10.016522 7.308058 8.248566 6.646335 5.306726 1.802820 1.802606 0.000000 3.334266 7.479795 3.969321 7.684501 6.116847 4.040130 5.581005 6.280738 4.361966 3.080375 6.621108 2.202878 8.662402 1.088146 5.025098 2.277605 3.330988 2.873586 3.921906 4.607747 6.845639 9.515624 9.007382 8.535240 0.000000 6.898794 4.523295 4.452621 5.556529 2.089838 2.091065 3.826135 3.261260 3.324983 4.785913 5.205835 5.617405 5.151954 5.759163 1.094310 7.124170 7.681839 3.997774 5.566062 5.344149 6.118251 5.862952 5.856820 4.534947 5.171511 0.000000 3.334593 9.194345 5.589236 9.080616 8.349110 6.424818 7.309310 8.217863 6.313819 4.807918 7.966134 3.338101 10.426806 2.276330 7.457414 1.088134 2.208048 5.125560 5.394869 5.782813 7.880705 11.299689 10.570269 10.490270 2.758541 7.760725 0.000000 2.119125 9.094589 5.130623 8.585720 8.837718 6.878441 7.079303 8.315501 6.254365 4.564936 7.338869 3.270519 10.473068 3.355840 8.109015 2.279258 1.086283 5.388170 4.744777 4.862234 6.887633 11.170206 10.645322 10.792415 4.393876 8.702014 2.787345 0.000000 C11H11N5O 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 0 218.15059999999988 AuxInfo=1/0/N:13,16,14,17,10,11,15,12,7,9,8,3,6,5,4,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:28ONNN2N2N2C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s3;s4s7;s1s10;s2;s12;s5s6;s14;s1s16;s10;s10;s3;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1553791 0.2182982 0.2005396 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= 7750 NPrTT= 40293 LenC2= 6823 LenP2D= 22661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -773.530654021867 -773.542780010419 -0.012125988552 -773.676775319008 -0.133995308589 -773.686108405553 -0.009333086545 -773.718783384311 -0.032674978758 -773.720920685389 -0.002137301078 -773.721053353500 -0.000132668111 -773.721067483713 -0.000014130213 -773.721070183385 -0.000002699672 -773.721114596927 -0.000044413542 -773.721114802087 -0.000000205160 -773.721114863506 -0.000000061418 -773.721115132198 -0.000000268692 -773.721115153441 -0.000000021244 -773.721115154237 -0.000000000796 -773.721115154291 -0.000000000054 -773.721115154305 -0.000000000014 -773.721115154 17 7.702282372637e+02 -4.016449485382e+03 1.365737508518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255538. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 4.54D+02 1.59D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 2.31D+02 2.42D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 7.81D-01 9.71D-02. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 3.44D-04 1.75D-03. 67 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 8.72D-08 3.76D-05. 13 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 7.34D-12 3.18D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.36D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.813 -2.173 154.955 -6.831 7.589 98.429 374.496 -3.432 338.714 -33.976 31.519 181.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486.400S 2017-11-27T18:55:00.000+01:00 -18.83388 -14.07825 -14.04021 -14.03538 -14.00192 -13.99734 -10.00051 -9.97607 -9.96445 -9.96363 -9.95925 -9.95301 -9.93819 -9.93532 -9.92493 -9.91578 -9.91419 -1.01997 -0.97281 -0.91240 -0.87315 -0.80782 -0.77655 -0.73804 -0.73251 -0.70747 -0.65681 -0.63561 -0.61032 -0.58393 -0.55175 -0.54080 -0.51868 -0.50382 -0.48546 -0.47450 -0.46180 -0.44096 -0.43404 -0.41889 -0.40535 -0.40226 -0.38974 -0.38719 -0.38284 -0.37499 -0.36870 -0.35751 -0.35404 -0.33978 -0.32729 -0.31228 -0.25619 -0.25498 -0.24952 -0.23900 -0.23184 -0.21526 -0.20743 -0.19731 -0.07129 -0.04415 -0.03597 -0.00641 0.01487 0.04514 0.07005 0.08605 0.09217 0.09817 0.10067 0.11121 0.11486 0.12254 0.12797 0.13229 0.13775 0.14442 0.14651 0.15886 0.16349 0.16428 0.17126 0.17990 0.19885 0.19974 0.21677 0.22276 0.22442 0.23177 0.24478 0.25417 0.27019 0.27156 0.27650 0.27942 0.28725 0.28876 0.29756 0.30052 0.30725 0.31275 0.32196 0.33441 0.34301 0.34386 0.35385 0.35872 0.36770 0.37329 0.38188 0.39256 0.39982 0.40611 0.42214 0.42689 0.43224 0.44110 0.44575 0.46944 0.48040 0.49751 0.50738 0.51945 0.53059 0.53539 0.55566 0.57323 0.58876 0.59274 0.61111 0.62477 0.63826 0.64192 0.65827 0.68716 0.69274 0.70792 0.71875 0.72574 0.74182 0.75241 0.77796 0.82226 0.83470 0.85145 0.86778 0.88222 0.88647 0.91194 0.91970 0.94881 0.97289 0.97898 1.01354 1.03808 1.06098 1.06424 1.11141 1.11901 1.12217 1.13710 1.15247 1.17755 1.18470 1.19783 1.21196 1.26986 1.35065 1.35799 1.40483 1.45663 1.47022 1.54734 1.69798 22.31039 22.37203 22.42803 22.47567 22.54639 22.56881 22.57016 22.60059 22.62564 22.70760 22.71583 31.43991 31.47670 31.48662 31.53831 31.56295 41.48664 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.246459 -0.166564 -0.366925 -0.014502 -0.053612 -0.113810 0.018658 0.151046 0.253994 -0.508079 -0.414676 0.378793 -0.611086 -0.404267 -0.358541 -0.254723 -0.168809 0.283127 0.241167 0.318834 0.259412 0.245445 0.245450 0.262609 0.267835 0.242989 0.254076 0.258621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N N C C C C C C C C C C C -0.246459 -0.166564 -0.048091 -0.014502 -0.053612 -0.113810 0.018658 0.151046 0.253994 0.016214 -0.155264 0.378793 0.142418 -0.136432 -0.115553 -0.000647 0.089812 0.00000 7.67174019e-01 -3.62599335e-01 6.47632662e-02 2.14813081e+02 -2.17339604e+00 1.54954918e+02 -6.83063579e+00 7.58911153e+00 9.84288332e+01 -5.2207 -0.0008 -0.0006 0.0006 2.2753 8.5361 19.1994 29.7940 34.8578 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 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 17.6457 29.7612 34.8069 84.1745 101.2210 151.3586 165.5044 175.1049 235.6850 256.7770 274.8228 298.9082 324.9316 426.4860 497.7623 520.2611 526.0191 548.6552 593.8703 612.5426 630.4792 636.4303 665.9899 694.6011 726.8071 733.1049 746.4148 786.1921 825.2790 825.8178 860.2181 870.8575 877.1884 881.2046 933.0672 938.5654 953.5822 974.3310 1015.4356 1044.3641 1085.1096 1123.1946 1128.8260 1132.7236 1175.1518 1184.0337 1216.5137 1220.1859 1247.5432 1267.4698 1308.9974 1330.4548 1339.3776 1358.2556 1362.9843 1386.3662 1416.6157 1433.0108 1443.9931 1455.0812 1468.6664 1487.2248 1488.6728 1497.1058 1542.1173 1593.1287 1598.0301 3004.2962 3004.6959 3097.1092 3098.4343 3125.1698 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