Gaussian 09 GINC-KIMIK2064 CBGUSER 000078518 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.57619999999991 0 1 AuxInfo=1/0/N:15,14,13,10,9,8,5,12,6,7,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s5;s6;s2s3s7;s1s9;s10s12;s2;s14;s8;s4;s9;s10;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15752.inp" -scrdir="/scratch/" chk=000078518.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078518 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 12 13 14 14 14 15 15 15 12 11 14 11 6 7 17 6 8 9 10 8 11 16 12 18 13 19 13 20 15 21 22 23 24 25 1.723 1.3807 1.4322 1.247 1.3767 1.3691 1.011 1.3965 1.423 1.4091 1.3994 1.3758 1.4288 1.0821 1.3995 1.0869 1.3978 1.0848 1.3936 1.088 1.5139 1.0955 1.0954 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 6 6 8 4 4 5 4 4 8 5 5 7 5 5 12 6 6 13 2 2 3 1 1 9 10 10 12 2 2 2 15 15 21 14 14 14 23 23 24 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 17 17 8 9 9 5 10 10 8 11 11 7 16 16 12 18 18 13 19 19 3 7 7 9 13 13 12 20 20 15 21 22 21 22 22 23 24 25 24 25 25 117.286 110.1803 124.7352 125.0845 107.0632 118.7692 134.1677 107.1126 130.2247 122.6628 107.9231 123.7315 128.3453 107.721 126.4822 125.7968 119.1998 119.9389 120.8613 117.5501 121.4561 120.9938 121.4806 112.1794 126.3399 119.4865 119.7337 120.7797 121.0385 118.5638 120.3977 109.0113 109.3531 109.3565 109.8332 109.838 109.4327 110.9554 110.5929 110.5977 108.8572 108.8615 106.8628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 7 7 17 17 6 6 17 17 8 8 9 9 6 6 9 9 6 6 8 8 4 4 5 5 4 4 11 11 4 4 8 8 5 5 18 18 6 6 19 19 1 1 9 9 2 2 2 21 21 21 22 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 14 14 14 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 7 15 21 22 5 10 5 10 8 11 8 11 4 10 4 10 7 16 7 16 12 18 12 18 13 19 13 19 5 16 5 16 2 3 2 3 1 13 1 13 12 20 12 20 10 20 10 20 23 24 25 23 24 25 23 24 25 -0.0076 -179.9628 -179.9959 -59.9054 59.9057 0.022 -179.9791 -179.9631 0.0358 -0.0142 -179.8953 179.9708 0.0896 -0.0208 179.9802 179.9898 -0.0092 0.0125 179.9809 179.9995 -0.0321 -0.0006 179.9744 -179.9864 -0.0114 -179.9891 0.0001 0.0097 179.9989 0.0008 -179.9679 179.8747 -0.0939 -0.178 179.8694 179.9662 0.0136 179.9018 0.0095 -0.073 -179.9653 -0.0005 -179.984 -179.9898 0.0267 -179.901 0.0822 -0.009 179.9742 179.9941 -59.1007 59.0801 60.2002 -178.8945 -60.7137 -60.2051 60.7002 178.881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 33240 LenC2= 5710 LenP2D= 19088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.98D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01265 0.01707 0.01936 0.01947 0.01990 0.02025 0.02039 0.02050 0.02058 0.02079 0.02099 0.02107 0.02128 0.02136 0.02150 0.02220 0.04443 0.05418 0.05525 0.05824 0.05885 0.10483 0.13535 0.13612 0.14844 0.16000 0.16000 0.16000 0.16020 0.16030 0.16163 0.17134 0.22100 0.22385 0.23744 0.23955 0.24480 0.24857 0.24876 0.25067 0.25171 0.26043 0.28730 0.31151 0.33175 0.34193 0.34240 0.34402 0.34449 0.35096 0.35150 0.35408 0.35706 0.36063 0.38919 0.39958 0.41173 0.41622 0.43945 0.45472 0.45869 0.45990 0.46351 0.47663 0.48717 0.49817 0.53518 0.85212 RFO step: Lambda=-1.23827449D-06. 1 2 3 0.00157485 0.00000235 0.00000000 0.00000112 0.00000079 0.00000079 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 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 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 3.45783 2.66537 2.82310 2.37045 2.62832 2.65546 1.92496 2.73461 2.71928 2.68994 2.67243 2.64845 2.76937 2.05558 2.64232 2.06574 2.65853 2.06850 2.69124 2.06653 2.88125 2.08796 2.08796 2.08820 2.08537 2.08537 2.01964 1.90556 2.23173 2.14589 1.87203 2.08496 2.32619 1.87289 2.28067 2.12963 1.90649 2.12948 2.24721 1.86781 2.23539 2.17999 2.04815 2.11967 2.11536 2.05590 2.12748 2.09981 2.15539 1.92248 2.20531 2.07620 2.05301 2.15397 2.09376 2.10252 2.08691 1.86699 1.88822 1.88816 1.96506 1.96507 1.88752 1.91372 1.93847 1.93847 1.88833 1.88833 1.89510 0.00204 3.13951 3.14158 -1.02044 1.02045 0.00004 -3.14150 3.14144 -0.00010 -0.00019 3.14145 -3.14159 0.00005 0.00011 -3.14153 -3.14156 -0.00001 -0.00022 3.14153 3.14146 0.00002 -0.00004 -3.14155 3.14146 -0.00005 -3.14159 -0.00004 0.00006 -3.14157 0.00025 -3.14149 -3.14139 0.00005 0.00221 3.13954 -3.13933 -0.00200 -3.14155 0.00003 -0.00003 3.14155 -0.00007 3.14155 3.14157 0.00000 -3.14159 -0.00001 0.00002 3.14159 -3.14154 -1.05545 1.05554 1.06972 -3.12737 -1.01638 -1.06969 1.01640 3.12739 -0.00025 -0.00001 -0.00001 0.00023 0.00017 0.00011 0.00006 0.00020 0.00004 -0.00002 0.00004 0.00020 0.00013 0.00003 0.00001 0.00007 0.00002 0.00002 0.00018 0.00006 0.00011 0.00005 0.00005 0.00007 0.00005 0.00005 0.00006 -0.00015 0.00002 0.00013 -0.00001 0.00004 -0.00003 0.00008 -0.00004 -0.00004 0.00012 -0.00001 -0.00012 -0.00005 -0.00002 0.00007 0.00004 0.00002 -0.00005 -0.00004 0.00003 0.00001 0.00005 0.00001 -0.00006 0.00001 0.00008 -0.00009 0.00009 -0.00006 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00012 0.00013 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00013 0.00013 -0.00014 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00095 -0.00023 -0.00129 0.00018 0.00031 0.00014 0.00003 0.00039 0.00018 -0.00016 0.00005 0.00013 0.00035 0.00004 0.00016 0.00014 -0.00002 0.00006 0.00043 0.00015 0.00035 0.00025 0.00025 0.00010 0.00008 0.00008 0.00050 -0.00013 -0.00011 0.00024 0.00000 0.00010 -0.00010 0.00000 0.00021 -0.00021 0.00020 0.00025 -0.00045 -0.00007 0.00022 -0.00015 0.00030 0.00000 -0.00030 -0.00001 0.00026 -0.00026 0.00014 0.00004 -0.00019 0.00034 0.00022 -0.00056 0.00037 -0.00007 -0.00029 0.00040 0.00052 0.00058 -0.00028 -0.00029 -0.00084 -0.00029 -0.00003 -0.00004 0.00004 0.00004 0.00029 -0.00195 0.00203 0.00001 0.00020 -0.00020 -0.00010 -0.00011 0.00007 0.00005 0.00018 0.00011 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00013 0.00001 0.00011 -0.00001 0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00019 -0.00008 -0.00011 0.00000 -0.00210 0.00201 -0.00219 0.00193 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00020 0.00012 -0.00078 -0.00093 -0.00062 0.00076 0.00060 0.00092 -0.00039 0.00003 0.00056 0.00011 0.00008 0.00000 0.00007 -0.00004 -0.00008 0.00000 0.00002 0.00018 -0.00007 0.00004 -0.00007 0.00006 0.00003 -0.00001 -0.00004 0.00005 0.00005 -0.00005 -0.00005 0.00007 0.00005 0.00005 -0.00007 -0.00036 -0.00009 0.00045 -0.00004 0.00004 0.00000 0.00027 -0.00030 0.00002 0.00026 -0.00012 -0.00014 -0.00013 -0.00030 0.00044 0.00000 0.00006 -0.00005 -0.00013 -0.00005 0.00018 0.00000 0.00007 -0.00007 -0.00015 0.00022 -0.00007 0.00014 -0.00029 0.00015 0.00007 -0.00011 -0.00010 -0.00004 -0.00004 0.00021 0.00034 -0.00013 -0.00013 0.00005 0.00005 -0.00018 -0.00008 0.00007 0.00000 -0.00007 0.00007 0.00009 0.00001 0.00010 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00015 -0.00008 -0.00008 -0.00001 0.00016 0.00007 0.00007 -0.00002 0.00003 -0.00005 0.00013 0.00005 0.00005 0.00006 -0.00003 -0.00003 -0.00011 -0.00002 -0.00011 -0.00003 -0.00010 0.00005 -0.00010 0.00006 -0.00006 -0.00002 0.00002 0.00006 0.00005 0.00002 0.00004 0.00001 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00020 -0.00021 0.00011 0.00031 -0.00010 -0.00011 0.00009 -0.00032 -0.00134 -0.00020 -0.00073 0.00029 0.00038 0.00014 0.00010 0.00034 0.00010 -0.00016 0.00007 0.00031 0.00028 0.00008 0.00009 0.00020 0.00001 0.00005 0.00039 0.00019 0.00040 0.00020 0.00020 0.00018 0.00013 0.00013 0.00043 -0.00049 -0.00020 0.00069 -0.00004 0.00014 -0.00010 0.00028 -0.00009 -0.00019 0.00046 0.00013 -0.00059 -0.00020 -0.00008 0.00028 0.00030 0.00006 -0.00036 -0.00014 0.00021 -0.00008 0.00014 0.00011 -0.00025 0.00019 0.00044 -0.00062 0.00051 -0.00037 -0.00014 0.00047 0.00041 0.00048 -0.00032 -0.00033 -0.00063 0.00005 -0.00016 -0.00017 0.00010 0.00009 0.00010 -0.00203 0.00209 0.00001 0.00013 -0.00013 -0.00001 -0.00010 0.00017 0.00007 0.00019 0.00013 0.00003 -0.00004 -0.00017 -0.00009 -0.00008 0.00001 0.00029 0.00008 0.00017 -0.00003 0.00005 -0.00006 0.00017 0.00007 0.00003 0.00007 -0.00007 -0.00003 -0.00030 -0.00010 -0.00022 -0.00003 -0.00220 0.00207 -0.00228 0.00198 -0.00007 -0.00004 0.00004 0.00006 0.00008 0.00005 0.00004 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00005 0.00000 -0.00009 -0.00067 -0.00062 -0.00071 0.00065 0.00070 0.00060 3.45649 2.66517 2.82237 2.37073 2.62870 2.65561 1.92506 2.73496 2.71939 2.68978 2.67250 2.64875 2.76965 2.05566 2.64241 2.06594 2.65854 2.06855 2.69163 2.06672 2.88165 2.08816 2.08816 2.08837 2.08550 2.08550 2.02008 1.90507 2.23153 2.14658 1.87199 2.08510 2.32609 1.87316 2.28058 2.12944 1.90695 2.12962 2.24662 1.86761 2.23531 2.18027 2.04845 2.11973 2.11501 2.05576 2.12770 2.09973 2.15553 1.92260 2.20506 2.07639 2.05344 2.15335 2.09427 2.10215 2.08677 1.86746 1.88863 1.88863 1.96474 1.96474 1.88689 1.91377 1.93830 1.93830 1.88843 1.88843 1.89521 0.00001 -3.14158 -3.14159 -1.02031 1.02032 0.00003 3.14158 -3.14158 -0.00003 0.00001 3.14158 -3.14156 0.00001 -0.00006 3.14157 3.14155 0.00000 0.00007 -3.14158 -3.14155 -0.00001 0.00001 3.14158 -3.14155 0.00002 -3.14156 0.00003 -0.00001 3.14158 -0.00005 -3.14159 3.14157 0.00003 0.00001 -3.14158 3.14157 -0.00002 3.14157 -0.00001 0.00001 -3.14157 0.00001 -3.14159 -3.14157 0.00001 -3.14159 0.00002 0.00000 -3.14159 -3.14159 -1.05544 1.05545 1.06905 -3.12799 -1.01710 -1.06904 1.01710 3.12799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000067 0.006291 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657156e-06 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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 12 13 14 14 14 15 15 15 12 11 14 11 6 7 17 6 8 9 10 8 11 16 12 18 13 19 13 20 15 21 22 23 24 25 1.8298 1.4105 1.4939 1.2544 1.3908 1.4052 1.0186 1.4471 1.439 1.4235 1.4142 1.4015 1.4655 1.0878 1.3983 1.0931 1.4068 1.0946 1.4241 1.0936 1.5247 1.1049 1.1049 1.105 1.1035 1.1035 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 6 6 7 6 6 8 4 4 5 4 4 8 5 5 7 5 5 12 6 6 13 2 2 3 1 1 9 10 10 12 2 2 2 15 15 21 14 14 14 23 23 24 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 17 17 8 9 9 5 10 10 8 11 11 7 16 16 12 18 18 13 19 19 3 7 7 9 13 13 12 20 20 15 21 22 21 22 22 23 24 25 24 25 25 115.7169 109.1807 127.8686 122.9507 107.2595 119.4595 133.281 107.3084 130.6728 122.0187 109.2339 122.0103 128.7559 107.0175 128.0783 124.9042 117.3503 121.4482 121.2015 117.7941 121.8958 120.3101 123.4945 110.1503 126.3548 118.9576 117.6287 123.4137 119.9636 120.4654 119.5709 106.9709 108.1871 108.1834 112.5896 112.5901 108.1469 109.6482 111.0659 111.0664 108.1933 108.1936 108.5813 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 7 7 17 17 6 6 17 17 8 8 9 9 6 6 9 9 6 6 8 8 4 4 5 5 4 4 11 11 4 4 8 8 5 5 18 18 6 6 19 19 1 1 9 9 2 2 2 21 21 21 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 11 11 14 14 14 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 7 15 21 22 5 10 5 10 8 11 8 11 4 10 4 10 7 16 7 16 12 18 12 18 13 19 13 19 5 16 5 16 2 3 2 3 1 13 1 13 12 20 12 20 10 20 10 20 23 24 25 23 24 25 23 24 0.1167 -180.1192 -180.0005 -58.4671 58.4676 0.0026 180.0055 -180.0089 -0.006 -0.0106 179.992 -179.9998 0.0028 0.0062 180.0035 180.0021 -0.0005 -0.0125 -180.0037 -180.0076 0.0012 -0.0022 180.0023 -180.0075 -0.003 -179.9998 -0.0023 0.0035 180.001 0.0142 -179.9942 180.0114 0.003 0.1265 -180.1178 180.1297 -0.1146 180.0027 0.002 -0.0018 -180.0025 -0.0037 -180.0025 -180.0013 -0.0001 -179.9996 -0.0008 0.0011 -180.0001 -179.997 -60.4726 60.478 61.2905 -179.1851 -58.2345 -61.2887 58.2357 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 213.57619999999991 AuxInfo=1/0/N:15,14,13,10,9,8,5,12,6,7,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s5;s6;s2s3s7;s1s9;s10s12;s2;s14;s8;s4;s9;s10;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.449552 0.000000 8.329087 2.293383 0.000000 5.842167 2.713922 3.628476 0.000000 4.008343 4.532943 4.373957 2.230872 0.000000 4.486963 4.074998 4.638520 1.376676 1.396481 0.000000 6.256471 2.331839 2.389170 1.369063 2.260428 2.251657 0.000000 5.307361 3.663115 3.022225 2.219559 1.422992 2.267432 1.375798 0.000000 2.702094 5.941876 5.630684 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97431 1.00989 1.08680 0.92342 1.78412 1.80242 1.80254 0.22822 0.22696 0.22763 0.69324 0.92357 0.91774 0.54803 0.92847 0.96830 1.13227 0.85941 0.94142 0.88009 1.02542 1.16864 1.26848 0.18832 0.34780 0.47104 1.13251 0.85918 0.97525 0.85288 1.26461 1.09542 1.02364 0.39121 0.25809 0.37811 1.15906 0.83112 0.82727 0.71742 0.99147 1.00406 1.15704 0.12445 0.16252 0.44680 1.17424 0.81391 0.75644 0.36262 0.93825 0.91102 0.81429 -0.14895 -0.17884 0.22363 1.17426 0.81389 0.76362 0.27056 0.83548 0.96647 0.82969 -0.00303 -0.07443 0.19784 1.17423 0.81398 0.76398 0.29673 0.93597 0.84169 0.86752 -0.04298 -0.09983 0.22186 1.17426 0.81403 0.74340 0.57747 0.89243 0.96439 0.80124 0.07732 0.22159 0.23231 1.17432 0.81400 0.74669 0.55501 0.91080 0.94424 0.77949 0.04445 0.19245 0.22449 1.17429 0.81414 0.74683 0.52130 0.91557 0.93896 0.79500 0.03105 0.16920 0.24902 1.17449 0.81385 0.79925 0.18685 0.91170 0.82249 0.76543 0.10247 0.10405 0.16946 1.17433 0.81400 0.74938 0.61087 0.80435 0.95316 0.85374 -0.05058 0.01622 0.25953 1.17434 0.81408 0.75304 0.50854 0.93389 0.92104 0.77852 0.05606 0.00953 0.23209 1.17433 0.81425 0.74994 0.57009 0.68326 0.94576 0.98861 0.01333 0.07492 0.20044 1.17418 0.81434 0.72681 0.67186 0.92255 0.87743 0.93763 0.20104 0.13359 0.22515 0.51236 0.19945 0.49037 0.17668 0.51540 0.21800 0.51837 0.23641 0.51500 0.23150 0.51735 0.25410 0.51736 0.25406 0.51138 0.26840 0.51290 0.25996 0.51288 0.26002 -2.3493 3.7252 0.0006 4.4041 -92.6143 -89.6222 -96.1922 -7.3785 -0.0051 -0.0171 0.1953 3.1874 -3.3826 -7.3785 -0.0051 -0.0171 -207.7405 18.6872 -0.0318 4.3535 39.1022 0.0175 -38.9408 -2.1112 0.0056 0.0195 -6086.7681 -731.9235 -112.0982 24.5458 -0.1491 43.3260 -0.0827 -0.0979 0.0429 -1187.4378 -1078.4225 -154.7577 -0.1299 -0.0993 25.1219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,14,13,10,9,8,5,12,6,7,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s5;s6;s2s3s7;s1s9;s10s12;s2;s14;s8;s4;s9;s10;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.572398 0.000000 8.499826 2.348532 0.000000 5.975222 2.699486 3.684233 0.000000 4.104038 4.571647 4.445920 2.286075 0.000000 4.606755 4.076321 4.707421 1.390846 1.447093 0.000000 6.374906 2.358203 2.429106 1.405211 2.283706 2.278886 0.000000 5.413723 3.720705 3.087518 2.288307 1.438983 2.323880 1.401497 0.000000 2.789411 5.995032 5.715342 3.626207 1.423454 2.479198 3.691632 2.627824 0.000000 4.113151 5.204565 6.094580 2.549159 2.502811 1.414188 3.668132 3.675064 2.897238 0.000000 7.824644 1.410451 1.254387 2.511065 3.721844 3.674087 1.465488 2.585211 5.103603 5.009276 0.000000 1.829807 6.762026 6.856344 4.146343 2.410435 2.777606 4.621261 3.815629 1.398257 2.451264 6.084297 0.000000 2.791649 6.460201 7.042354 3.761349 2.837487 2.415477 4.640984 4.246350 2.485249 1.406834 6.073848 1.424143 0.000000 10.045433 1.493921 2.767238 4.192297 6.005374 5.570170 3.738925 5.018747 7.424028 6.680928 2.459638 8.242843 7.951592 0.000000 10.797188 2.426147 4.258451 4.822005 6.918259 6.200325 4.771643 6.145954 8.336000 7.086831 3.735667 8.968296 8.450130 1.524694 0.000000 5.825028 4.282699 2.999928 3.332823 2.276982 3.384826 2.211808 1.087768 3.090984 4.691967 2.951992 4.434977 5.103111 5.392417 6.678231 0.000000 6.754863 2.399029 4.016003 1.018646 3.280782 2.170594 2.137614 3.256524 4.572628 2.950064 2.763440 4.932428 4.309506 3.807089 4.141450 4.259010 0.000000 2.927256 6.624026 5.966141 4.487174 2.201100 3.482369 4.267134 2.982528 1.093143 3.990210 5.566683 2.175719 3.473666 7.983388 9.023759 3.058098 5.477716 0.000000 4.966618 5.314745 6.584191 2.901737 3.502290 2.198617 4.224498 4.520651 3.991788 1.094605 5.406166 3.446576 2.175243 6.724318 6.891332 5.582903 2.921486 5.084684 0.000000 2.891086 7.375979 8.097899 4.699068 3.930402 3.417615 5.681224 5.339069 3.458432 2.176031 7.091675 2.182017 1.093560 8.855720 9.237354 6.192158 5.115172 4.353089 2.513715 0.000000 10.356235 2.117309 2.702936 4.671623 6.298570 6.002400 4.051497 5.214528 7.689240 7.169365 2.707012 8.585194 8.388452 1.104901 2.199938 5.455843 4.399046 8.168399 7.282464 9.322318 0.000000 10.358915 2.117262 2.704308 4.672535 6.300717 6.003966 4.052701 5.216618 7.691729 7.170864 2.706959 8.587577 8.390411 1.104900 2.199944 5.458191 4.399104 8.171144 7.283508 9.324222 1.789430 0.000000 11.874572 3.396814 4.895164 5.902807 7.951228 7.286936 5.753989 7.097734 9.373433 8.191370 4.592351 10.047524 9.552272 2.163054 1.105027 7.540907 5.244767 10.020683 7.989242 10.342340 2.547405 2.547401 0.000000 10.645580 2.684978 4.686246 4.738050 6.895748 6.067307 4.874071 6.253060 8.287963 6.842297 4.020738 8.824374 8.218211 2.179913 1.103530 6.870691 3.975344 9.032852 6.564092 8.950275 3.115215 2.549070 1.788948 0.000000 10.642984 2.685029 4.685458 4.737166 6.893798 6.065771 4.873082 6.251326 8.285665 6.840742 4.020784 8.822068 8.216226 2.179919 1.103530 6.868832 3.975300 9.030379 6.562952 8.948307 2.549063 3.115223 1.788951 1.792107 0.000000 1.8521195 0.1964707 0.1780327 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 33240 LenC2= 5687 LenP2D= 18930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.77D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 166 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1089.25068520655 -1089.19907849768 0.051606708867 -1089.42937697442 -0.230298476740 -1089.44402730075 -0.014650326327 -1089.54190058340 -0.097873282648 -1089.54883012062 -0.006929537220 -1089.54990088201 -0.001070761397 -1089.55020360098 -0.000302718963 -1089.55021345257 -0.000009851596 -1089.55029266464 -0.000079212072 -1089.55029262712 0.000000037529 -1089.55029276020 -0.000000133089 -1089.55029296991 -0.000000209709 -1089.55029297952 -0.000000009602 -1089.55029298057 -0.000000001053 -1089.55029298057 -0.000000000004 -1089.55029298060 -0.000000000024 -1089.55029298 17 1.086295191259e+03 -4.566728041387e+03 1.388414661637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.24270178e-01 1.46561118e+00 2.26209403e-04 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.044752550 -0.009984336 -0.000001403 0.021057084 0.024811164 0.000011213 -0.003225111 -0.017569701 -0.000040619 -0.003648836 0.036168037 0.000020031 0.014463141 -0.022408204 0.000034952 -0.006965980 0.026351189 -0.000028147 0.001348565 -0.004693757 -0.000118814 0.010282116 -0.030575848 -0.000009468 0.005668784 -0.008798701 0.000003592 0.000781727 0.004026841 -0.000038847 -0.015216451 -0.009083729 0.000129067 -0.036734705 -0.014503736 0.000072296 -0.002519573 0.026297928 -0.000017048 -0.026027495 -0.001014758 -0.000067495 0.007195268 0.006994269 0.000006509 -0.002233776 -0.003865918 0.000004620 -0.006898622 0.003653933 0.000011004 0.003206248 -0.004673544 0.000000163 -0.000444050 0.006807617 0.000005589 0.004618227 0.002108239 -0.000005437 -0.001524448 -0.007406556 -0.003277914 -0.001528156 -0.007424566 0.003287825 -0.006056568 -0.001440585 -0.000008699 -0.000172558 0.003116245 0.006135178 -0.000177379 0.003108477 -0.006108150 0.044752550 0.012248914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.56534002043 -1089.56538966399 -0.000049643558 -1089.56538836251 0.000001301481 -1089.56539015271 -0.000001790204 -1089.56539018264 -0.000000029926 -1089.56539023220 -0.000000049562 -1089.56539023335 -0.000000001144 -1089.56539023339 -0.000000000048 -1089.56539023340 -0.000000000003 -1089.56539023340 -0.000000000007 -1089.56539023 10 1.085264758248e+03 -4.532299484293e+03 1.371904580646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -100.699717 -18.813154 -18.765252 -14.060186 -10.038745 -9.967278 -9.965237 -9.962351 -9.960719 -9.928717 -9.928344 -9.926685 -9.924670 -9.917491 -9.905346 -9.178727 -7.004497 -6.990690 -6.990496 -1.010954 -0.935546 -0.918727 -0.807305 -0.759151 -0.735811 -0.718205 -0.682182 -0.675899 -0.616959 -0.575884 -0.563828 -0.541618 -0.523793 -0.503779 -0.477127 -0.444204 -0.435491 -0.423564 -0.409177 -0.405309 -0.405143 -0.394276 -0.382938 -0.373941 -0.363635 -0.359203 -0.343958 -0.336702 -0.325929 -0.325081 -0.314406 -0.275923 -0.269739 -0.266860 -0.262484 -0.237183 -0.214356 -0.203184 -0.095020 -0.039594 -0.025202 -0.014895 0.036222 0.046442 0.068512 0.080479 0.097106 0.097772 0.100490 0.120004 0.126722 0.133983 0.142033 0.152561 0.154115 0.160547 0.169670 0.177061 0.181263 0.189605 0.200338 0.218214 0.240493 0.246571 0.255393 0.260378 0.262597 0.266484 0.274242 0.285711 0.289859 0.293273 0.296426 0.315705 0.335045 0.343704 0.348501 0.352522 0.358949 0.364486 0.373549 0.381798 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2.753905 2.889032 2.468221 2.750682 2.639648 2.804699 3.435837 2.699670 2.857155 2.795722 3.061312 2.872382 2.942642 2.962003 3.881971 5.076472 5.377957 16.519468 16.515355 16.579828 34.864604 57.409470 57.412272 57.405099 57.410609 57.405831 57.394933 57.385828 57.394114 57.398507 57.391048 57.380428 80.072322 105.848800 105.841040 561.927310 1.085264758248D+03 PT899.500S 2017-06-13T09:56:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.013527 -0.282880 -0.230883 -0.421237 0.333380 0.225653 0.226847 -0.498427 -0.385946 -0.355346 0.149974 -0.185008 -0.181125 -0.214936 -0.684581 0.288191 0.332947 0.266595 0.245225 0.253497 0.228546 0.228577 0.220222 0.227144 0.227099 0.00000 -9.96728 -9.96524 -9.96235 -9.96072 -9.92872 -9.92834 -9.92669 -9.92467 -9.91749 -9.90535 -9.17873 -7.00450 -6.99069 -6.99050 -1.01095 -0.93555 -0.91873 -0.80731 -0.75915 -0.73581 -0.71821 -0.68218 -0.67590 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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 -100.69972 -18.81315 -18.76525 -14.06019 -10.03874 -9.96728 -9.96524 -9.96235 -9.96072 -9.92872 -9.92834 -9.92669 -9.92467 -9.91749 -9.90535 -9.17873 -7.00450 -6.99069 -6.99050 -1.01095 -0.93555 -0.91873 -0.80731 -0.75915 -0.73581 -0.71821 -0.68218 -0.67590 -0.61696 -0.57588 -0.56383 -0.54162 -0.52379 -0.50378 -0.47713 -0.44420 -0.43549 -0.42356 -0.40918 -0.40531 -0.40514 -0.39428 -0.38294 -0.37394 -0.36364 -0.35920 -0.34396 -0.33670 -0.32593 -0.32508 -0.31441 -0.27592 -0.26974 -0.26686 -0.26248 -0.23718 -0.21436 -0.20318 -0.09502 -0.03959 -0.02520 -0.01489 0.03622 0.04644 0.06851 0.08048 0.09711 0.09777 0.10049 0.12000 0.12672 0.13398 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0.00151 -0.00415 -0.00356 -0.00264 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97457 1.01037 1.08693 0.92943 1.78266 1.80229 1.80262 0.22892 0.22737 0.22796 0.66700 0.91719 0.91480 0.58810 0.95525 0.98760 1.13240 0.85930 0.94734 0.90380 1.01030 1.13889 1.26548 0.22591 0.34754 0.48156 1.13254 0.85915 0.97749 0.85537 1.26028 1.08662 1.02593 0.39290 0.25882 0.38084 1.15912 0.83113 0.82524 0.74228 0.98289 0.99182 1.14944 0.13400 0.18321 0.45120 1.17432 0.81397 0.75447 0.40850 0.92528 0.89060 0.80833 -0.13215 -0.17509 0.23196 1.17433 0.81397 0.76159 0.30679 0.82462 0.94773 0.82209 -0.00390 -0.08417 0.20209 1.17433 0.81404 0.76132 0.35052 0.91721 0.81909 0.85773 -0.05917 -0.10930 0.23193 1.17430 0.81407 0.74385 0.58872 0.88321 0.95626 0.79348 0.07418 0.20775 0.23828 1.17434 0.81403 0.74785 0.56289 0.90381 0.94401 0.77860 0.05917 0.17834 0.22702 1.17433 0.81416 0.74717 0.53065 0.90754 0.93295 0.79167 0.03128 0.15811 0.25261 1.17457 0.81386 0.79756 0.23530 0.89771 0.81459 0.75138 0.09189 0.09685 0.17369 1.17449 0.81400 0.74803 0.64625 0.75305 0.93791 0.84303 -0.03220 -0.03467 0.25827 1.17439 0.81412 0.75381 0.52780 0.92861 0.90865 0.77366 0.05889 0.01776 0.23714 1.17444 0.81422 0.75082 0.59820 0.65440 0.93798 0.98079 0.02634 0.07620 0.19909 1.17422 0.81437 0.72589 0.68272 0.91780 0.86852 0.93478 0.20170 0.12914 0.22632 0.50888 0.20634 0.48425 0.17772 0.51059 0.21945 0.51343 0.24345 0.51116 0.23436 0.51279 0.25480 0.51280 0.25484 0.50697 0.27537 0.50887 0.26271 0.50887 0.26269 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.070938 -0.312508 -0.229943 -0.450316 0.299809 0.234860 0.242322 -0.474107 -0.390047 -0.340457 0.152603 -0.108155 -0.194833 -0.212490 -0.675466 0.284782 0.338028 0.269957 0.243121 0.254484 0.232415 0.232362 0.217661 0.228420 0.228437 0.00000 -1.23222696e+00 1.44511031e+00 1.11200646e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1320 3.6731 0.0028 4.8271 -94.1390 -89.0098 -96.9409 -7.5314 0.0071 0.0109 -0.7758 4.3534 -3.5776 -7.5314 0.0071 0.0109 -243.1136 19.5989 0.0014 3.2540 42.5639 0.0114 -41.6264 -1.8291 -0.0007 0.0032 -6313.6150 -762.2255 -113.7862 17.7332 1.2493 36.0299 0.1050 0.9916 -0.0100 -1212.0670 -1111.1104 -160.9922 0.0079 0.3262 23.6273 0 -1089.5653902 3.772E-9 1.245E-4 -0.5767812,3.2366524,-2.6598712,-5.5993902,0.005312,0.0081037 C01 [X(C11H10Cl1N1O2)] -1.232227 1.4451103 0.001112 @ -0.000249052 0.000030475 0.000001214 -0.000009835 -0.000049883 0.000139942 -0.000060506 -0.000227349 0.000189866 -0.000281029 0.000192331 0.000036448 0.000164340 -0.000122648 -0.000024754 0.000046800 0.000006788 0.000006515 0.000159648 0.000111881 0.000115636 0.000003128 -0.000233161 0.000039078 -0.000143680 0.000080825 -0.000010208 0.000002564 0.000099937 -0.000009172 -0.000057068 0.000201548 -0.000498414 0.000462991 -0.000217759 0.000001691 -0.000178175 0.000007724 0.000002990 0.000203489 0.000050207 0.000014292 -0.000062109 0.000062758 0.000003208 0.000034390 -0.000038047 0.000003985 0.000010537 0.000081516 -0.000010024 0.000050676 -0.000055998 0.000001124 0.000006642 0.000024505 -0.000000189 0.000031199 0.000054269 0.000001262 -0.000045019 -0.000044999 -0.000021095 -0.000061453 -0.000041785 0.000017944 -0.000070459 0.000006269 -0.000001451 0.000020348 0.000011277 0.000046901 0.000021633 0.000009320 -0.000046789 213.57619999999991 AuxInfo=1/0/N:15,14,13,10,9,8,5,12,6,7,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s5;s6;s2s3s7;s1s9;s10s12;s2;s14;s8;s4;s9;s10;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000078518 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:15,14,13,10,9,8,5,12,6,7,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s5;s6;s2s3s7;s1s9;s10s12;s2;s14;s8;s4;s9;s10;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16208.inp" -scrdir="/scratch/" chk=000078518-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 000078518 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000498 0.000123 0.010101 0.003495 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.018982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.5647479140 178 412 178 58 58 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 25 25 25 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 0 213.57619999999991 AuxInfo=1/0/N:15,14,13,10,9,8,5,12,6,7,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s5;s6;s2s3s7;s1s9;s10s12;s2;s14;s8;s4;s9;s10;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.572398 0.000000 8.499826 2.348532 0.000000 5.975221 2.699486 3.684233 0.000000 4.104038 4.571647 4.445920 2.286076 0.000000 4.606755 4.076321 4.707421 1.390845 1.447094 0.000000 6.374905 2.358204 2.429106 1.405212 2.283705 2.278886 0.000000 5.413723 3.720704 3.087518 2.288307 1.438983 2.323880 1.401496 0.000000 2.789411 5.995032 5.715341 3.626207 1.423453 2.479198 3.691631 2.627824 0.000000 4.113150 5.204566 6.094580 2.549159 2.502811 1.414188 3.668133 3.675064 2.897238 0.000000 7.824645 1.410451 1.254386 2.511066 3.721844 3.674088 1.465489 2.585212 5.103604 5.009276 0.000000 1.829806 6.762026 6.856344 4.146344 2.410436 2.777606 4.621261 3.815630 1.398257 2.451264 6.084297 0.000000 2.791649 6.460201 7.042354 3.761349 2.837488 2.415477 4.640985 4.246351 2.485249 1.406834 6.073848 1.424143 0.000000 10.045433 1.493921 2.767237 4.192298 6.005375 5.570170 3.738925 5.018746 7.424028 6.680929 2.459638 8.242844 7.951593 0.000000 10.797189 2.426148 4.258451 4.822006 6.918260 6.200326 4.771644 6.145955 8.336000 7.086832 3.735667 8.968297 8.450131 1.524695 0.000000 5.825028 4.282699 2.999928 3.332824 2.276982 3.384826 2.211807 1.087768 3.090984 4.691967 2.951993 4.434978 5.103112 5.392417 6.678232 0.000000 6.754863 2.399029 4.016003 1.018646 3.280782 2.170594 2.137615 3.256525 4.572629 2.950064 2.763441 4.932428 4.309506 3.807090 4.141450 4.259011 0.000000 2.927256 6.624026 5.966140 4.487174 2.201099 3.482369 4.267133 2.982528 1.093143 3.990210 5.566683 2.175719 3.473666 7.983387 9.023759 3.058098 5.477715 0.000000 4.966618 5.314745 6.584190 2.901736 3.502290 2.198617 4.224498 4.520651 3.991788 1.094605 5.406166 3.446576 2.175243 6.724318 6.891332 5.582903 2.921486 5.084684 0.000000 2.891086 7.375979 8.097898 4.699067 3.930402 3.417615 5.681224 5.339069 3.458432 2.176030 7.091675 2.182016 1.093559 8.855720 9.237355 6.192158 5.115172 4.353088 2.513715 0.000000 10.356236 2.117309 2.702936 4.671623 6.298570 6.002400 4.051498 5.214528 7.689241 7.169365 2.707012 8.585195 8.388453 1.104900 2.199938 5.455843 4.399046 8.168398 7.282464 9.322317 0.000000 10.358915 2.117261 2.704308 4.672535 6.300717 6.003966 4.052701 5.216618 7.691729 7.170864 2.706958 8.587577 8.390411 1.104900 2.199944 5.458191 4.399104 8.171143 7.283507 9.324221 1.789430 0.000000 11.874571 3.396813 4.895163 5.902807 7.951228 7.286935 5.753989 7.097733 9.373433 8.191370 4.592350 10.047524 9.552272 2.163053 1.105026 7.540906 5.244767 10.020682 7.989242 10.342340 2.547405 2.547400 0.000000 10.645580 2.684978 4.686246 4.738050 6.895748 6.067307 4.874071 6.253060 8.287963 6.842298 4.020738 8.824374 8.218211 2.179914 1.103529 6.870691 3.975344 9.032852 6.564092 8.950275 3.115215 2.549070 1.788947 0.000000 10.642984 2.685029 4.685458 4.737166 6.893798 6.065771 4.873082 6.251325 8.285664 6.840742 4.020783 8.822068 8.216226 2.179919 1.103530 6.868832 3.975299 9.030378 6.562952 8.948306 2.549062 3.115223 1.788951 1.792106 0.000000 C11H10ClNO2 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 0 213.57619999999991 AuxInfo=1/0/N:15,14,13,10,9,8,5,12,6,7,11,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;s4;s5s7;s5;s6;s2s3s7;s1s9;s10s12;s2;s14;s8;s4;s9;s10;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8521195 0.1964707 0.1780327 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= 33240 LenC2= 5687 LenP2D= 18930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.77D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 166 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1089.28519293327 -1089.19719148276 0.088001450504 -1089.43918956172 -0.241998078958 -1089.46020988858 -0.021020326864 -1089.55558848752 -0.095378598933 -1089.56397151322 -0.008383025707 -1089.56496530940 -0.000993796178 -1089.56531369638 -0.000348386983 -1089.56532793349 -0.000014237101 -1089.56537986852 -0.000051935032 -1089.56537947543 0.000000393086 -1089.56538006426 -0.000000588824 -1089.56538013807 -0.000000073816 -1089.56538016497 -0.000000026896 -1089.56538016579 -0.000000000818 -1089.56538016594 -0.000000000156 -1089.56538016596 -0.000000000024 -1089.56538016598 -0.000000000012 -1089.56538017 18 1.085264780175e+03 -4.532299433836e+03 1.371904525581e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781524. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 6.76D+02 1.96D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.68D+02 2.50D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 9.99D-01 1.81D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 9.14D-04 6.52D-03. 60 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.86D-07 7.13D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 2.20D-11 4.79D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 2.52D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.369 -9.404 138.468 -0.032 -0.030 64.090 470.650 -30.644 306.038 -0.107 -0.125 96.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.800S 2017-06-13T10:00:33.000+02:00 -100.69972 -18.81315 -18.76525 -14.06018 -10.03875 -9.96728 -9.96524 -9.96235 -9.96072 -9.92871 -9.92834 -9.92668 -9.92467 -9.91749 -9.90535 -9.17873 -7.00450 -6.99070 -6.99050 -1.01095 -0.93555 -0.91873 -0.80730 -0.75915 -0.73581 -0.71821 -0.68218 -0.67590 -0.61696 -0.57588 -0.56383 -0.54162 -0.52379 -0.50378 -0.47713 -0.44420 -0.43549 -0.42356 -0.40918 -0.40531 -0.40514 -0.39428 -0.38294 -0.37394 -0.36364 -0.35920 -0.34396 -0.33670 -0.32593 -0.32508 -0.31441 -0.27592 -0.26974 -0.26686 -0.26248 -0.23718 -0.21436 -0.20319 -0.09502 -0.03959 -0.02520 -0.01489 0.03622 0.04644 0.06851 0.08048 0.09710 0.09777 0.10050 0.12001 0.12672 0.13399 0.14204 0.15256 0.15411 0.16055 0.16967 0.17706 0.18126 0.18960 0.20034 0.21822 0.24049 0.24658 0.25540 0.26039 0.26261 0.26649 0.27424 0.28571 0.28986 0.29329 0.29643 0.31570 0.33505 0.34371 0.34849 0.35253 0.35896 0.36449 0.37355 0.38183 0.38662 0.39303 0.40601 0.40650 0.41593 0.44606 0.44644 0.46118 0.47502 0.48403 0.49672 0.50137 0.51051 0.54417 0.55741 0.56273 0.60397 0.62624 0.63409 0.65560 0.67593 0.69168 0.71688 0.72158 0.72356 0.76184 0.77587 0.79361 0.80308 0.82193 0.83460 0.86002 0.86852 0.89645 0.92907 0.94328 0.96235 0.96736 0.97652 1.00559 1.02302 1.04961 1.05473 1.06974 1.07177 1.09664 1.11285 1.16353 1.18268 1.25023 1.28368 1.28858 1.34399 1.40860 1.47187 1.66266 1.73760 5.87795 5.91175 5.91314 8.81595 22.25202 22.41083 22.48237 22.49975 22.55701 22.58653 22.61212 22.62857 22.67832 22.72687 22.76747 31.49605 41.50688 41.54123 217.71894 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.070953 -0.312508 -0.229935 -0.450286 0.299826 0.234879 0.242278 -0.474084 -0.390056 -0.340490 0.152630 -0.108134 -0.194851 -0.212533 -0.675420 0.284779 0.338016 0.269952 0.243117 0.254482 0.232426 0.232373 0.217649 0.228412 0.228429 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 Cl O O N C C C C C C C C C C C -0.070953 -0.312508 -0.229935 -0.112270 0.299826 0.234879 0.242278 -0.189304 -0.120103 -0.097373 0.152630 -0.108134 0.059631 0.252266 -0.000929 0.00000 1.27287546e+00 1.40953095e+00 -7.71391705e-04 2.64368952e+02 -9.40385744e+00 1.38468031e+02 -3.24078507e-02 -3.02160169e-02 6.40896105e+01 -3.9706 -2.7615 -0.0029 0.0006 0.0010 8.8140 31.2372 53.7778 66.6290 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 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 31.1749 53.7657 66.6276 89.8991 114.1964 167.8937 172.6365 238.9277 243.7543 272.7039 283.8638 333.2766 340.1914 384.2453 424.0394 430.1880 518.5338 576.5240 598.4725 602.9825 615.0691 669.6045 719.9264 746.2546 748.1838 798.9595 799.4615 806.4388 836.6280 841.8414 888.2127 896.0113 937.6291 952.4372 1026.5682 1051.7090 1063.4421 1111.9234 1132.3040 1136.7106 1162.3204 1225.3440 1235.4536 1249.2773 1279.6483 1315.9430 1359.3933 1385.7905 1400.7962 1411.9999 1452.5052 1463.7352 1466.1633 1475.2786 1487.0846 1537.3114 1577.0596 1626.6045 1643.7510 2996.3877 3012.5943 3070.5536 3093.5264 3106.9658 3147.2453 3171.4108 3175.7257 3235.5174 3605.8956 3.7027 2.8200 4.7436 7.8711 3.3460 7.0358 4.2761 5.9989 1.3460 3.7182 8.7912 4.9269 6.8086 4.7063 6.9257 3.0245 4.6166 4.4421 4.7245 6.3419 1.1203 7.8379 4.3668 3.7065 7.7902 1.2953 1.2940 3.9652 3.5812 1.3942 1.5497 5.1583 1.3334 6.5247 2.3583 2.1588 3.2340 2.2059 1.3993 1.4683 1.7765 1.4055 2.4662 1.1314 1.8623 2.9894 1.5193 5.4454 1.3051 2.7718 5.1576 1.0407 4.6830 1.0594 1.0754 6.6833 6.3864 7.8900 11.7004 1.0357 1.0582 1.1065 1.0985 1.1029 1.0896 1.0936 1.0963 1.0986 1.0809 0.0021 0.0048 0.0124 0.0375 0.0257 0.1169 0.0751 0.2018 0.0471 0.1629 0.4174 0.3224 0.4643 0.4094 0.7337 0.3298 0.7314 0.8699 0.9970 1.3586 0.2497 2.0706 1.3335 1.2162 2.5693 0.4872 0.4873 1.5194 1.4769 0.5822 0.7203 2.4400 0.6907 3.4873 1.4643 1.4069 2.1549 1.6069 1.0570 1.1178 1.4140 1.2434 2.2178 1.0404 1.7967 3.0501 1.6542 6.1613 1.5089 3.2560 6.4111 1.3137 5.9312 1.3585 1.4012 9.3060 9.3584 12.2995 18.6261 5.4788 5.6584 6.1464 6.1940 6.2730 6.3586 6.4805 6.5143 6.7763 8.2803 0.0446 0.6756 0.0276 0.2718 1.5341 2.0092 0.9841 5.0226 0.0889 2.9601 1.2702 10.4589 0.2155 2.9907 13.4081 12.5280 4.5336 0.7218 5.6870 4.3434 78.4039 38.0779 32.0822 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