Gaussian 09 GINC-KIMIK2159 CBGUSER 000008569 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,9,11,10,6,5,12,8,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s5s6;s2s5;s5;s1;s8s10;s4s6;s9s10;s6;s12;s14;s15s16;s1;s9;s11;s13;s14;s15;s16;s17;s2;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28597.inp" -scrdir="/scratch/" chk=000008569.chk nprocshared=12 mem=21GB #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 000008569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 6 6 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 18 10 18 8 26 7 12 27 7 8 9 7 12 14 11 13 19 11 13 20 15 21 16 22 17 23 17 24 25 28 29 30 1.3611 1.4268 1.363 0.9726 1.2395 1.3629 0.9725 1.4767 1.3846 1.3851 1.4563 1.3949 1.3949 1.395 1.3948 1.0849 1.3949 1.3949 1.0872 1.3951 1.0847 1.3949 1.0871 1.395 1.0867 1.3946 1.0861 1.0861 1.095 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 12 7 7 8 7 7 12 3 3 5 2 2 5 5 5 13 1 1 11 8 8 10 4 4 6 9 9 10 6 6 16 12 12 17 14 14 17 15 15 16 1 1 1 28 28 29 1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 27 8 9 9 12 14 14 5 6 6 5 11 11 13 19 19 11 13 13 10 20 20 6 15 15 10 21 21 16 22 22 17 23 23 17 24 24 16 25 25 28 29 30 29 30 30 117.072 109.0913 109.0753 120.1718 118.3664 121.4614 120.8819 119.1227 119.9954 120.5321 118.614 120.8509 121.6124 119.115 119.2724 119.2656 123.4829 117.2515 119.9905 120.0086 120.0008 119.9971 120.4679 119.5351 120.8901 119.1125 119.9974 120.0027 116.2036 123.7937 120.0029 120.7033 119.2939 119.9969 120.7974 119.2057 120.0082 120.0005 119.9912 119.9992 120.0026 119.9982 107.1636 111.5588 111.5506 106.9671 106.9677 112.2778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 26 26 27 27 8 8 9 9 7 7 9 9 7 7 8 8 12 12 14 14 7 7 14 14 7 7 12 12 2 2 5 5 5 5 19 19 1 1 13 13 1 1 11 11 4 4 6 6 6 6 22 22 12 12 23 23 14 14 24 24 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 10 10 18 18 18 8 8 12 12 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 13 28 29 30 5 11 6 15 3 6 3 6 2 11 2 11 13 19 13 19 3 5 3 5 4 15 4 15 16 22 16 22 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 -179.9111 0.0014 179.9854 63.2144 -63.2473 179.9583 0.1011 179.9012 -0.1508 -0.4264 -179.7804 179.3474 -0.0067 -0.0653 179.7917 -179.832 0.0251 -179.8009 0.2169 -0.0302 179.9876 90.5669 -90.0669 -89.3644 90.0018 0.0029 -179.9446 179.9336 -0.0139 179.9348 -0.019 0.0029 -179.9508 179.8487 -0.1327 -0.012 -179.9934 0.0223 -179.9803 -179.9945 0.0029 179.9171 -0.1013 0.0046 179.9862 -179.9223 0.0805 -0.0098 179.993 -179.9228 0.0506 0.0256 179.9991 -0.0035 -179.9902 179.9508 -0.0358 -0.0263 179.9906 179.9999 0.0167 0.0152 179.9984 -179.9981 -0.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7815 LenP2D= 25891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00686 0.01341 0.01545 0.01831 0.02002 0.02079 0.02153 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02164 0.02172 0.02187 0.02195 0.02204 0.02210 0.02247 0.02278 0.02301 0.02917 0.04116 0.09847 0.10714 0.14401 0.14950 0.15923 0.15990 0.15999 0.16000 0.16002 0.16007 0.16010 0.16025 0.16079 0.16498 0.20910 0.21934 0.22161 0.22695 0.23436 0.24369 0.24564 0.24715 0.24871 0.25048 0.25634 0.26694 0.29292 0.32200 0.34060 0.34208 0.34262 0.34668 0.35123 0.35140 0.35203 0.35265 0.35297 0.35443 0.36527 0.37772 0.40701 0.42267 0.42568 0.43164 0.43734 0.45453 0.45791 0.46418 0.46554 0.47016 0.47273 0.49413 0.49988 0.51386 0.52729 0.52869 0.53443 0.55282 0.85460 RFO step: Lambda=-6.06116650D-07. 1 2 3 0.00127055 0.00000176 0.00000000 0.00000160 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.64563 2.77038 2.63883 1.87165 2.39756 2.65371 1.87048 2.82222 2.70385 2.67765 2.86163 2.69098 2.68354 2.66377 2.65997 2.06982 2.67187 2.67977 2.07166 2.67891 2.06511 2.66165 2.06945 2.66435 2.07569 2.67443 2.06820 2.07028 2.07801 2.09181 2.09174 2.05291 1.92946 1.93084 2.14327 2.09008 2.04736 2.17735 2.04573 2.05730 2.12894 2.06621 2.08536 2.06472 2.11014 2.10770 2.14532 2.06142 2.07627 2.00622 2.17679 2.10016 2.09849 2.11878 2.06592 2.06310 2.11325 2.10626 2.06699 2.09394 2.12225 2.12715 2.04566 2.11033 2.09674 2.09102 2.09536 2.08282 2.09984 2.10052 2.09556 2.08670 2.10087 1.83381 1.94190 1.94150 1.91546 1.91567 1.91404 3.13830 -0.00911 -3.13551 1.07595 -1.06374 -3.10608 -0.00230 -3.06891 0.03658 -0.58937 2.63206 2.47467 -0.58709 -0.12709 3.05226 3.09027 -0.01356 -3.04071 0.08060 0.02753 -3.13435 2.46327 -0.75529 -0.59591 2.46871 0.01821 -3.08743 3.07690 -0.02875 3.10111 -0.03013 0.03610 -3.09514 -3.11055 0.02914 -0.00771 3.13199 -0.01938 3.11970 -3.14053 -0.00144 -3.13075 0.01269 0.01638 -3.12337 -3.13867 0.00547 -0.00319 3.14095 -3.10011 0.02938 0.00449 3.13398 -0.01863 3.12774 3.11223 -0.02459 0.01381 -3.13866 -3.11566 0.01506 -0.00693 -3.13755 3.12989 -0.00074 -0.00009 0.00007 -0.00010 0.00000 0.00032 0.00006 0.00001 0.00003 0.00000 0.00006 0.00016 0.00002 0.00005 0.00019 0.00012 -0.00002 0.00001 0.00005 0.00004 0.00007 0.00003 0.00009 0.00000 0.00007 0.00003 0.00004 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00008 -0.00002 0.00015 -0.00011 -0.00004 -0.00007 0.00000 0.00007 0.00006 -0.00003 -0.00003 0.00004 0.00003 -0.00007 -0.00001 0.00007 -0.00005 0.00006 -0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00029 -0.00010 -0.00001 0.00014 0.00013 -0.00005 0.00002 -0.00009 0.00011 0.00053 0.00002 -0.00015 0.00026 0.00028 -0.00014 0.00004 -0.00016 0.00006 -0.00002 0.00009 0.00023 -0.00005 0.00023 0.00004 -0.00010 0.00006 0.00001 0.00013 -0.00009 -0.00010 -0.00020 -0.00005 0.00002 -0.00017 0.00013 0.00007 0.00031 -0.00030 -0.00005 -0.00008 -0.00036 0.00043 0.00039 -0.00027 -0.00012 -0.00004 0.00050 -0.00047 -0.00004 0.00006 -0.00002 0.00011 -0.00002 -0.00009 0.00001 -0.00010 0.00008 0.00001 -0.00028 0.00027 0.00003 0.00031 -0.00034 0.00000 0.00026 -0.00025 0.00004 -0.00009 0.00005 -0.00010 0.00006 0.00004 -0.00014 -0.00020 -0.00015 -0.00005 -0.00005 0.00056 -0.00003 -0.00033 0.00037 0.00062 0.00015 -0.00140 -0.00148 -0.00204 -0.00224 0.00126 0.00137 0.00186 0.00197 0.00067 0.00075 0.00009 0.00017 -0.00065 -0.00113 -0.00010 -0.00057 -0.00176 -0.00186 -0.00120 -0.00130 0.00045 0.00065 -0.00013 0.00007 -0.00048 -0.00035 0.00002 0.00014 -0.00003 -0.00007 -0.00010 -0.00014 -0.00004 -0.00009 0.00043 0.00038 -0.00034 -0.00030 -0.00005 -0.00001 0.00044 0.00048 0.00012 0.00017 0.00008 0.00003 -0.00012 -0.00017 -0.00005 -0.00002 -0.00018 -0.00015 0.00008 -0.00009 0.00013 -0.00004 0.00000 0.00018 -0.00003 0.00014 -0.00011 0.00003 -0.00016 -0.00001 0.00025 -0.00002 0.00003 0.00005 -0.00001 -0.00004 -0.00004 -0.00004 0.00019 0.00021 0.00008 0.00006 -0.00001 0.00019 0.00007 0.00010 0.00002 0.00004 0.00003 -0.00001 0.00005 0.00013 0.00001 0.00003 0.00002 0.00004 0.00004 0.00013 0.00008 -0.00008 -0.00015 0.00020 -0.00005 0.00025 -0.00014 -0.00005 -0.00021 0.00036 -0.00017 -0.00005 0.00010 -0.00008 0.00012 -0.00006 -0.00006 0.00000 0.00022 -0.00021 0.00020 -0.00021 0.00001 -0.00012 0.00013 -0.00003 0.00002 -0.00015 0.00013 0.00010 -0.00014 0.00004 0.00011 -0.00007 -0.00004 -0.00007 -0.00008 0.00015 -0.00004 -0.00010 0.00014 0.00002 -0.00007 0.00008 0.00004 0.00001 -0.00008 -0.00113 -0.00016 0.00025 0.00022 0.00032 -0.00091 -0.00162 -0.00209 -0.00276 -0.00123 -0.00099 -0.00129 -0.00105 -0.00041 0.00030 -0.00037 0.00035 -0.00005 -0.00001 -0.00011 -0.00007 0.00197 0.00172 0.00106 0.00080 -0.00120 -0.00053 -0.00028 0.00038 0.00071 0.00052 -0.00016 -0.00034 0.00058 0.00045 -0.00015 -0.00028 -0.00032 -0.00030 -0.00036 -0.00034 0.00064 0.00076 -0.00029 -0.00017 -0.00050 -0.00052 0.00052 0.00050 0.00032 0.00036 -0.00037 -0.00033 -0.00008 -0.00015 0.00011 0.00004 0.00013 0.00022 0.00009 0.00018 0.00009 0.00000 0.00017 0.00008 -0.00021 0.00032 -0.00026 -0.00002 0.00039 0.00011 -0.00002 0.00007 -0.00010 0.00007 0.00049 -0.00001 0.00004 0.00047 0.00036 -0.00008 0.00003 0.00003 0.00013 0.00009 0.00010 0.00027 -0.00002 0.00023 0.00008 0.00003 0.00007 0.00004 0.00015 -0.00005 -0.00006 -0.00007 0.00004 -0.00006 -0.00032 0.00033 0.00002 0.00057 -0.00044 -0.00011 -0.00029 0.00000 0.00026 0.00034 -0.00016 -0.00020 0.00008 0.00045 -0.00054 -0.00004 0.00028 -0.00023 0.00030 -0.00023 -0.00008 -0.00010 0.00003 0.00004 0.00003 -0.00043 0.00040 0.00013 0.00017 -0.00030 0.00011 0.00019 -0.00030 -0.00003 -0.00017 0.00020 -0.00014 -0.00004 0.00018 -0.00012 -0.00027 -0.00007 -0.00001 -0.00004 0.00048 -0.00116 -0.00049 0.00062 0.00084 0.00046 -0.00231 -0.00310 -0.00413 -0.00500 0.00003 0.00038 0.00057 0.00092 0.00026 0.00105 -0.00028 0.00051 -0.00070 -0.00114 -0.00021 -0.00064 0.00021 -0.00014 -0.00014 -0.00050 -0.00076 0.00011 -0.00041 0.00046 0.00022 0.00017 -0.00014 -0.00020 0.00055 0.00038 -0.00025 -0.00042 -0.00036 -0.00039 0.00006 0.00004 0.00030 0.00047 -0.00035 -0.00018 -0.00007 -0.00004 0.00064 0.00067 0.00040 0.00039 -0.00049 -0.00050 -0.00013 -0.00017 -0.00007 -0.00011 0.00021 0.00013 0.00022 0.00013 0.00010 0.00018 0.00014 0.00022 2.64542 2.77070 2.63857 1.87163 2.39796 2.65382 1.87046 2.82229 2.70376 2.67772 2.86212 2.69097 2.68358 2.66424 2.66033 2.06974 2.67190 2.67980 2.07179 2.67899 2.06521 2.66192 2.06943 2.66458 2.07578 2.67445 2.06827 2.07032 2.07816 2.09176 2.09168 2.05283 1.92949 1.93078 2.14295 2.09041 2.04738 2.17792 2.04529 2.05719 2.12866 2.06621 2.08562 2.06505 2.10997 2.10750 2.14541 2.06186 2.07573 2.00618 2.17707 2.09992 2.09880 2.11855 2.06584 2.06300 2.11329 2.10630 2.06703 2.09351 2.12265 2.12728 2.04583 2.11003 2.09685 2.09121 2.09506 2.08279 2.09967 2.10072 2.09542 2.08666 2.10106 1.83369 1.94163 1.94143 1.91545 1.91563 1.91453 3.13714 -0.00960 -3.13489 1.07679 -1.06327 -3.10839 -0.00540 -3.07304 0.03158 -0.58934 2.63245 2.47524 -0.58617 -0.12683 3.05331 3.09000 -0.01305 -3.04141 0.07946 0.02732 -3.13499 2.46349 -0.75543 -0.59606 2.46821 0.01745 -3.08732 3.07649 -0.02829 3.10133 -0.02996 0.03595 -3.09534 -3.11000 0.02951 -0.00795 3.13156 -0.01975 3.11931 -3.14046 -0.00141 -3.13045 0.01315 0.01604 -3.12354 -3.13874 0.00543 -0.00255 -3.14157 -3.09971 0.02978 0.00399 3.13348 -0.01876 3.12756 3.11216 -0.02470 0.01402 -3.13853 -3.11544 0.01519 -0.00683 -3.13737 3.13003 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000049 0.008094 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.135577e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 6 6 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 18 18 18 10 18 8 26 7 12 27 7 8 9 7 12 14 11 13 19 11 13 20 15 21 16 22 17 23 17 24 25 28 29 30 1.4 1.466 1.3964 0.9904 1.2687 1.4043 0.9898 1.4935 1.4308 1.417 1.5143 1.424 1.4201 1.4096 1.4076 1.0953 1.4139 1.4181 1.0963 1.4176 1.0928 1.4085 1.0951 1.4099 1.0984 1.4152 1.0944 1.0955 1.0996 1.1069 1.1069 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 8 12 7 7 8 7 7 12 3 3 5 2 2 5 5 5 13 1 1 11 8 8 10 4 4 6 9 9 10 6 6 16 12 12 17 14 14 17 15 15 16 1 1 1 28 28 29 1 2 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 26 27 8 9 9 12 14 14 5 6 6 5 11 11 13 19 19 11 13 13 10 20 20 6 15 15 10 21 21 16 22 22 17 23 23 17 24 24 16 25 25 28 29 30 29 30 30 117.6228 110.5497 110.6289 122.8005 119.7528 117.3051 124.7531 117.2115 117.8746 121.9795 118.3851 119.4822 118.2996 120.902 120.7624 122.918 118.1105 118.9615 114.9481 124.7208 120.3303 120.2347 121.3969 118.3683 118.207 121.0805 120.6798 118.43 119.9741 121.5957 121.8768 117.2078 120.9128 120.1344 119.8067 120.0553 119.3368 120.3119 120.3507 120.0667 119.5592 120.3711 105.0695 111.2627 111.2398 109.7476 109.7597 109.6666 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 10 10 10 26 26 27 27 8 8 9 9 7 7 9 9 7 7 8 8 12 12 14 14 7 7 14 14 7 7 12 12 2 2 5 5 5 5 19 19 1 1 13 13 1 1 11 11 4 4 6 6 6 6 22 22 12 12 23 23 14 14 24 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 10 10 18 18 18 8 8 12 12 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 13 28 29 30 5 11 6 15 3 6 3 6 2 11 2 11 13 19 13 19 3 5 3 5 4 15 4 15 16 22 16 22 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 179.8114 -0.522 -179.6515 61.6472 -60.9476 -177.9655 -0.132 -175.8354 2.0961 -33.7682 150.8061 141.7881 -33.6377 -7.2818 174.8815 177.0597 -0.777 -174.2197 4.618 1.5772 -179.5851 141.1351 -43.2749 -34.1434 141.4467 1.0433 -176.8969 176.2931 -1.6471 177.6805 -1.7265 2.0683 -177.3387 -178.2216 1.6695 -0.4416 179.4495 -1.1106 178.7457 -179.9389 -0.0826 -179.3788 0.7269 0.9387 -178.9557 -179.8328 0.3134 -0.183 -180.0368 -177.6234 1.6835 0.2571 179.5641 -1.0676 179.206 178.3176 -1.4088 0.7912 -179.832 -178.514 0.8628 -0.3969 -179.7685 179.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,16,17,14,15,13,9,11,10,6,5,12,8,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s5s6;s2s5;s5;s1;s8s10;s4s6;s9s10;s6;s12;s14;s15s16;s1;s9;s11;s13;s14;s15;s16;s17;s2;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764436 0.000000 6.338324 2.535046 0.000000 6.943852 4.989170 3.389041 0.000000 4.130445 2.398570 2.361531 3.547518 0.000000 6.463032 4.299452 2.320832 2.398995 2.550884 0.000000 5.606994 2.843555 1.239536 2.843190 1.476688 1.456304 0.000000 3.658577 1.362966 2.805280 4.561693 1.384589 3.809432 2.480505 0.000000 3.658578 3.667274 3.587440 3.779978 1.385059 2.881712 2.458143 2.416051 0.000000 1.361084 3.653361 5.000463 5.719389 2.769362 5.136211 4.245924 2.416046 2.415950 0.000000 2.386680 2.377779 4.198455 5.560434 2.398303 4.949179 3.755932 1.394972 2.789798 1.394879 0.000000 7.062546 5.158030 3.208270 1.362900 3.409666 1.394877 2.480278 4.650157 3.523030 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3.750966 4.076550 4.687220 0.000000 2.621528 2.621706 4.874296 6.454385 3.388470 5.921311 4.637695 2.160066 3.876950 2.150061 1.087178 6.689603 3.398121 6.654602 7.978836 7.949433 8.537147 4.039249 4.960746 0.000000 2.693249 5.235734 5.673253 5.425416 3.356438 4.838200 4.569219 3.872775 2.111405 2.192151 3.422930 5.259538 1.084714 5.245267 6.001691 5.989280 6.334556 2.408062 2.370497 4.326928 0.000000 6.894052 4.926063 3.248672 4.556681 3.430568 2.162398 2.680038 4.485594 3.657468 5.654136 5.501667 3.405812 4.850126 1.087091 3.876742 2.147420 3.396196 7.370875 3.357269 6.411531 5.337412 0.000000 8.739969 7.292151 5.293873 2.627172 5.476319 3.406192 4.640405 6.740860 5.291024 7.571825 7.693114 2.163202 6.460432 3.876288 1.086652 3.395153 2.146170 8.900623 4.509606 8.694701 6.604914 4.963266 0.000000 8.691956 7.237723 5.249810 5.238620 5.439954 3.400294 4.611059 6.692010 5.263505 7.525295 7.640354 3.875844 6.426109 2.154161 3.400059 1.086106 2.153811 8.861227 4.499608 8.636198 6.578639 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2.183124 10.248149 5.297639 9.368125 7.743272 2.523565 4.349615 0.000000 9.904057 8.155586 6.104130 4.623943 6.392064 3.947540 5.458234 7.712947 6.298540 8.637544 8.725735 3.440129 7.500872 3.434188 2.170730 2.184252 1.095544 10.187931 5.446497 9.736431 7.683375 4.352546 2.500535 2.522165 0.000000 4.740073 0.990437 3.781275 5.256439 3.263504 5.277767 3.890333 1.975317 4.405291 3.890601 2.484074 5.841753 4.683708 6.343170 7.240093 7.649110 8.036090 6.158002 5.369704 2.325094 5.763080 6.274299 7.835371 8.494940 9.110307 0.000000 6.437453 5.329256 5.032297 0.989816 3.907539 3.261528 3.932588 4.736295 3.840885 5.344298 5.383550 1.982715 4.629440 4.414951 2.501747 4.683160 3.902750 6.907255 3.667067 6.227992 5.026831 5.365101 2.316548 5.761650 4.611345 6.038619 0.000000 2.048579 6.860008 8.409209 7.503668 6.137526 8.363883 7.611284 5.715142 5.360128 3.326448 4.420710 8.338853 3.962203 9.492865 9.409153 10.442775 10.398480 1.099634 6.051509 4.466740 3.691557 9.740951 9.611414 11.341400 11.269098 6.743496 7.857894 0.000000 2.133430 6.418354 7.615687 6.058022 5.221766 7.126504 6.630705 5.136767 4.227184 2.778585 4.091058 6.902521 2.878345 8.278404 7.855534 9.087332 8.890124 1.106936 4.754487 4.506017 2.391888 8.682943 7.968519 10.019889 9.699942 6.522412 6.310745 1.804729 0.000000 2.133119 6.418205 7.404447 6.768190 5.207410 7.241400 6.582640 5.125002 4.222807 2.773282 4.085622 7.349431 2.875155 8.218813 8.366878 9.135849 9.196940 1.106899 4.751087 4.507228 2.390942 8.417438 8.686097 9.957532 10.057634 6.532038 7.226016 1.804833 1.809766 0.000000 0.8051918 0.2352882 0.2036606 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7785 LenP2D= 25637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.45D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.156867892782 -840.139606165681 0.017261727101 -840.333690142013 -0.194083976332 -840.408497057623 -0.074806915610 -840.465726005252 -0.057228947629 -840.469893105219 -0.004167099967 -840.470306293097 -0.000413187878 -840.470404416689 -0.000098123593 -840.470410106006 -0.000005689317 -840.470413128441 -0.000003022435 -840.470412955322 0.000000173119 -840.470413453637 -0.000000498315 -840.470413539988 -0.000000086351 -840.470413566440 -0.000000026452 -840.470413569231 -0.000000002791 -840.470413569344 -0.000000000113 -840.470413569358 -0.000000000015 -840.470413569371 -0.000000000013 -840.470413569 18 8.378925391754e+02 -4.467432731008e+03 1.537748381242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223079095. IVT= 147130 IEndB= 147130 NGot= 2818572288 MDV= 2599800654 LenX= 2599800654 LenY= 2599758597 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.21946057e-01 2.15885485e+00 -3.70827751e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028236540 -0.017430985 -0.000338508 0.015750298 -0.014950215 0.001111046 0.015928705 -0.043024416 0.003319940 -0.023996576 -0.017374790 -0.013499614 0.052520378 -0.001630860 0.002601099 -0.000067224 0.012546206 0.000787235 -0.025727929 -0.001850030 -0.004734640 -0.028367946 -0.000361748 -0.000811996 -0.019844355 0.016649845 -0.001511054 0.008692762 0.005856092 -0.000190690 -0.014274333 -0.002233192 -0.000444734 0.014244452 0.010096507 0.008823668 0.022028307 0.016938781 0.000274488 0.002605487 0.002118855 0.006271211 0.010700652 0.007320885 0.001232413 0.005771351 0.004055320 0.013635145 0.008095289 0.006471038 -0.001267663 -0.015602960 0.015012683 -0.001021206 0.008666867 -0.002207480 0.000466860 -0.006640672 -0.002623895 -0.000171432 -0.005523821 0.004085780 -0.000299399 -0.004484765 -0.002960706 0.003056441 0.002934961 0.001642441 -0.007923022 0.002277977 0.001821374 0.005479980 0.005012789 0.003921806 -0.000299369 -0.015309327 -0.010748091 -0.000386264 0.005405115 0.003001849 -0.014321293 -0.005695549 -0.003237120 -0.000101249 0.006679703 0.004425833 -0.003485854 0.006456902 0.004668232 0.003748462 0.052520378 0.012252453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.498302417131 -840.498467458024 -0.000165040893 -840.498461723344 0.000005734680 -840.498469028920 -0.000007305575 -840.498453567777 0.000015461143 -840.498452801772 0.000000766005 -840.498454014420 -0.000001212647 -840.498454035075 -0.000000020655 -840.498454119957 -0.000000084882 -840.498454120517 -0.000000000560 -840.498454120631 -0.000000000114 -840.498454120670 -0.000000000040 -840.498454121 12 8.365031935602e+02 -4.428715485635e+03 1.519388751129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223079095. IVT= 147130 IEndB= 147130 NGot= 2818572288 MDV= 2599800654 LenX= 2599800654 LenY= 2599758597 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.801207 -18.799471 -18.790234 -18.735142 -9.979525 -9.977227 -9.975945 -9.975034 -9.957364 -9.918886 -9.917221 -9.916450 -9.914485 -9.910350 -9.909975 -9.907107 -9.906633 -9.906622 -0.979130 -0.977157 -0.972515 -0.929740 -0.782743 -0.779129 -0.708149 -0.689935 -0.679018 -0.677278 -0.646350 -0.584903 -0.571895 -0.569853 -0.547089 -0.508610 -0.501116 -0.493410 -0.462594 -0.453871 -0.433756 -0.422593 -0.419628 -0.414780 -0.391996 -0.388165 -0.386570 -0.375903 -0.364268 -0.362236 -0.345878 -0.342137 -0.336532 -0.322237 -0.316145 -0.311985 -0.305341 -0.301901 -0.295144 -0.287756 -0.263932 -0.233090 -0.208172 -0.204760 -0.194283 -0.184576 -0.084439 -0.041902 -0.036537 -0.028039 0.011664 0.026952 0.034051 0.038362 0.084906 0.087250 0.091130 0.096126 0.117568 0.130899 0.133882 0.138103 0.148252 0.152501 0.162550 0.163865 0.167642 0.179849 0.193081 0.198862 0.207528 0.215619 0.225166 0.228113 0.234780 0.236841 0.257933 0.270504 0.273833 0.280378 0.284931 0.289734 0.295346 0.297633 0.312470 0.325385 0.329720 0.336561 0.342712 0.349671 0.357071 0.365584 0.369362 0.370277 0.379196 0.388393 0.394425 0.394920 0.397328 0.407742 0.415127 0.417667 0.430207 0.432906 0.445244 0.452299 0.462099 0.466496 0.490611 0.492965 0.504691 0.512281 0.528445 0.548024 0.564976 0.569368 0.590858 0.595117 0.607082 0.618200 0.633574 0.649855 0.664504 0.684654 0.691151 0.698494 0.715603 0.731123 0.760571 0.775152 0.782449 0.788170 0.805823 0.811172 0.857755 0.870413 0.879447 0.891321 0.904674 0.918386 0.929458 0.936012 0.940432 0.969306 0.980036 1.007337 1.026452 1.043829 1.067435 1.070482 1.092526 1.095729 1.109096 1.136227 1.153258 1.165923 1.180102 1.196429 1.202885 1.261440 1.287949 1.341905 1.450638 1.465733 1.683756 1.723208 1.751349 1.790278 22.246505 22.400426 22.505302 22.520935 22.543041 22.566675 22.580356 22.613353 22.657228 22.672646 22.693574 22.716334 22.770281 22.784004 41.518772 41.526327 41.551823 41.567649 29.116422 29.116489 29.116424 29.116926 15.955917 15.955433 15.956183 15.957011 15.958300 15.955960 15.954631 15.953062 15.954065 15.954593 15.952871 15.952929 15.954259 15.955731 2.572478 2.539245 2.574822 2.619155 1.593235 1.579801 1.682130 1.652794 1.741677 1.754364 1.652857 1.652543 1.583478 1.702446 1.696648 1.447802 1.544594 1.670751 1.492924 1.495801 1.511196 1.449692 1.179484 1.460669 1.315000 1.281145 1.383527 1.566986 1.290909 1.317101 1.736282 1.736602 1.690535 1.772587 1.601491 1.663387 2.263430 1.928068 1.483447 2.088796 1.640549 1.292547 1.675568 1.672291 1.777133 2.386423 1.860197 1.510364 1.555264 1.675886 1.846751 1.495634 1.580834 1.843802 1.303637 1.482279 1.556819 1.826231 1.889453 1.364600 1.291664 1.298862 1.344343 1.584742 1.210463 1.525763 2.004194 1.943749 2.020067 2.027553 1.376125 1.441652 1.143586 1.187736 1.091396 1.450855 1.506061 1.458926 1.429337 1.579317 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PT4121.800S 2017-04-17T06:28:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.232577 -0.358783 -0.158501 -0.400946 0.202841 0.185467 0.005798 0.217101 -0.302150 0.395696 -0.586418 0.194527 -0.449003 -0.344821 -0.448992 -0.258978 -0.214367 -0.563335 0.258178 0.244557 0.252349 0.257204 0.220471 0.234891 0.231364 0.354023 0.357100 0.252739 0.227414 0.227152 0.00000 -9.97723 -9.97595 -9.97503 -9.95736 -9.91889 -9.91722 -9.91645 -9.91449 -9.91035 -9.90998 -9.90711 -9.90663 -9.90662 -0.97913 -0.97716 -0.97251 -0.92974 -0.78274 -0.77913 -0.70815 -0.68993 -0.67902 -0.67728 -0.64635 -0.58490 -0.57189 -0.56985 -0.54709 -0.50861 -0.50112 -0.49341 -0.46259 -0.45387 -0.43376 -0.42259 -0.41963 -0.41478 -0.39200 -0.38816 -0.38657 -0.37590 -0.36427 -0.36224 -0.34588 -0.34214 -0.33653 -0.32224 -0.31614 -0.31199 -0.30534 -0.30190 -0.29514 -0.28776 -0.26393 -0.23309 -0.20817 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0.53227 0.89670 0.92767 0.82835 0.04772 0.15907 0.28385 1.17442 0.81400 0.75667 0.55441 0.87944 0.79583 0.92350 0.04781 0.18363 0.20633 1.17432 0.81413 0.74415 0.53503 0.88395 0.83544 0.91620 0.08021 0.22959 0.18266 1.17437 0.81417 0.75039 0.53337 0.90049 0.81360 0.90378 0.11972 0.17187 0.07700 1.17444 0.81412 0.75838 0.52795 0.90127 0.80061 0.89332 0.13654 0.19710 -0.00052 1.17435 0.81432 0.74873 0.68791 0.96253 0.70511 0.96736 0.22168 0.06360 0.19033 0.51527 0.24015 0.50872 0.24747 0.51528 0.24231 0.51129 0.21848 0.51293 0.27001 0.51523 0.25223 0.51555 0.25492 0.48493 0.15841 0.48387 0.15988 0.51288 0.24069 0.51176 0.26521 0.51152 0.26338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.264127 -0.394497 -0.199654 -0.424044 0.270005 0.164977 0.032622 0.183202 -0.306573 0.367761 -0.561725 0.179403 -0.405351 -0.336032 -0.395691 -0.258781 -0.203202 -0.535919 0.244578 0.243806 0.242404 0.270228 0.217059 0.232545 0.229530 0.356655 0.356257 0.246429 0.223032 0.225103 0.00000 -4.60126977e-01 2.00602022e+00 -1.27233898e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1695 5.0988 -3.2340 6.1501 -82.6881 -97.5336 -99.8605 4.7782 -1.6149 1.4461 10.6726 -4.1728 -6.4998 4.7782 -1.6149 1.4461 14.3643 -18.3436 -50.9552 -64.7563 39.2460 -14.9431 31.9545 6.9761 -35.8907 -5.1438 -4803.0124 -1113.2489 -528.5782 15.0451 -121.8286 72.4257 165.9328 -224.6343 110.4708 -829.9237 -919.8568 -316.6576 3.1938 -66.7236 34.8830 0 -840.4984541 8.459E-9 7.339E-5 7.9348277,-3.1024066,-4.8324211,3.5525051,-1.2006077,1.075121 C01 [X(C14H12O4)] -0.460127 2.0060202 -1.272339 @ 0.000104210 -0.000111941 0.000004158 -0.000035939 0.000099070 -0.000052071 0.000001946 -0.000251777 0.000194637 -0.000019786 -0.000072695 -0.000058612 -0.000014806 0.000007131 0.000065524 0.000003720 0.000061662 -0.000136907 -0.000074375 0.000138047 -0.000154879 0.000216774 -0.000234086 0.000114379 0.000096004 -0.000032532 -0.000003896 -0.000173143 0.000047791 -0.000094906 -0.000087436 0.000143639 -0.000021554 0.000024190 0.000051658 0.000076914 -0.000073728 0.000030572 -0.000012698 -0.000064028 -0.000047392 0.000031778 -0.000017315 -0.000035933 -0.000027730 0.000069741 0.000024794 0.000007117 0.000071003 0.000027788 0.000012268 0.000033204 0.000106154 0.000030963 -0.000045243 0.000023898 0.000005419 -0.000025374 -0.000034963 -0.000008193 0.000031682 0.000038391 0.000014915 0.000010535 0.000005245 0.000004298 0.000026380 0.000013230 -0.000022177 0.000002999 -0.000003649 0.000031978 0.000011367 0.000008098 -0.000015246 -0.000012519 -0.000003575 0.000034806 -0.000007655 0.000035877 0.000009809 -0.000040378 -0.000001836 -0.000010588 -0.000001339 -0.000023463 -0.000021637 -0.000010691 -0.000009204 0.000002132 232.1473999999999 AuxInfo=1/0/N:18,16,17,14,15,13,9,11,10,6,5,12,8,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s5s6;s2s5;s5;s1;s8s10;s4s6;s9s10;s6;s12;s14;s15s16;s1;s9;s11;s13;s14;s15;s16;s17;s2;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000008569 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,9,11,10,6,5,12,8,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s5s6;s2s5;s5;s1;s8s10;s4s6;s9s10;s6;s12;s14;s15s16;s1;s9;s11;s13;s14;s15;s16;s17;s2;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30758.inp" -scrdir="/scratch/" chk=000008569-Freq.chk nprocshared=12 mem=21GB #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 000008569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000088 0.027716 0.010097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.382580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.3250829090 204 480 204 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,16,17,14,15,13,9,11,10,6,5,12,8,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s5s6;s2s5;s5;s1;s8s10;s4s6;s9s10;s6;s12;s14;s15s16;s1;s9;s11;s13;s14;s15;s16;s17;s2;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812843 0.000000 6.469349 2.840021 0.000000 5.931482 4.481100 4.073532 0.000000 4.249649 2.427269 2.418084 2.966085 0.000000 6.648463 4.300734 2.393648 2.426964 2.598000 0.000000 5.739528 2.906259 1.268737 2.951066 1.493454 1.514311 0.000000 3.681449 1.396409 3.016491 3.878594 1.430817 3.877543 2.567641 0.000000 3.745928 3.702981 3.602864 3.055272 1.416953 3.034074 2.517635 2.432088 0.000000 1.400007 3.729889 5.117223 4.723378 2.853420 5.264193 4.343280 2.448109 2.427519 0.000000 2.372546 2.441057 4.380457 4.659810 2.469295 5.040278 3.852082 1.409607 2.802257 1.413893 0.000000 6.753960 4.935653 3.637128 1.404280 3.195975 1.424008 2.603728 4.403739 3.313022 5.449481 5.386548 0.000000 2.496504 4.235657 4.813716 4.015568 2.481299 4.429538 3.830134 2.839871 1.407593 1.418074 2.456627 4.545466 0.000000 7.826315 5.352852 2.857062 3.712066 3.775634 1.420069 2.505277 5.045704 4.139442 6.445785 6.241640 2.436245 5.534103 0.000000 7.966950 6.331664 4.797372 2.457038 4.576558 2.469306 3.889371 5.817588 4.516751 6.710771 6.762322 1.417616 5.684318 2.811723 0.000000 8.891709 6.660937 4.234078 4.234046 4.997543 2.472441 3.823844 6.315982 5.152324 7.540051 7.459369 2.830701 6.500116 1.408487 2.447483 0.000000 8.948465 7.075907 5.036549 3.740119 5.318288 2.852031 4.362862 6.636779 5.303090 7.649649 7.679141 2.450372 6.558690 2.437213 1.409914 1.415245 0.000000 1.466023 6.139473 7.466735 6.517264 5.161189 7.307889 6.614443 4.898161 4.296204 2.452034 3.717861 7.290585 2.890530 8.420680 8.351920 9.352036 9.314759 0.000000 4.647710 4.582058 3.847185 2.958475 2.161011 2.669322 2.696024 3.422170 1.095304 3.419348 3.897557 2.859806 2.161967 3.585027 3.840906 4.406760 4.507062 4.956053 0.000000 2.543655 2.710790 5.111672 5.553205 3.470763 6.012902 4.753253 2.190644 3.898141 2.161911 1.096277 6.357216 3.437553 7.209275 7.744224 8.455549 8.685399 4.007168 4.993427 0.000000 2.796697 5.328192 5.723103 4.556087 3.461270 5.052105 4.686257 3.932507 2.170846 2.197496 3.455799 5.030338 1.092808 6.057224 5.985922 6.869464 6.831346 2.597610 2.483968 4.348448 0.000000 8.030025 5.304470 2.545372 4.575118 3.971787 2.153584 2.639911 5.120673 4.480564 6.655938 6.351555 3.416526 5.846210 1.095109 3.906273 2.183554 3.438255 8.691522 4.049629 7.266715 6.426747 0.000000 8.290676 6.984620 5.750260 2.700299 5.278740 3.461191 4.781540 6.434493 5.102864 7.124982 7.258613 2.182693 6.112594 3.909980 1.098409 3.443280 2.178442 8.588204 4.458266 8.209326 6.319236 5.004323 0.000000 9.811946 7.506001 4.898172 5.328301 5.912007 3.460317 4.681750 7.216082 6.070787 8.463416 8.378318 3.925128 7.408885 2.176619 3.440820 1.094445 2.183124 10.248150 5.297639 9.368126 7.743273 2.523566 4.349615 0.000000 9.904057 8.155586 6.104131 4.623942 6.392064 3.947540 5.458234 7.712947 6.298541 8.637544 8.725735 3.440129 7.500872 3.434187 2.170729 2.184252 1.095544 10.187931 5.446497 9.736431 7.683375 4.352547 2.500534 2.522166 0.000000 4.740073 0.990436 3.781274 5.256439 3.263504 5.277766 3.890332 1.975317 4.405291 3.890601 2.484074 5.841753 4.683708 6.343170 7.240093 7.649110 8.036090 6.158002 5.369703 2.325094 5.763080 6.274298 7.835370 8.494940 9.110306 0.000000 6.437453 5.329255 5.032297 0.989816 3.907538 3.261528 3.932587 4.736295 3.840884 5.344298 5.383549 1.982715 4.629439 4.414951 2.501747 4.683160 3.902750 6.907255 3.667066 6.227991 5.026831 5.365101 2.316548 5.761650 4.611345 6.038619 0.000000 2.048578 6.860008 8.409208 7.503668 6.137525 8.363883 7.611283 5.715142 5.360127 3.326448 4.420710 8.338853 3.962203 9.492864 9.409153 10.442775 10.398479 1.099633 6.051509 4.466740 3.691557 9.740950 9.611413 11.341400 11.269097 6.743495 7.857893 0.000000 2.133430 6.418354 7.615687 6.058021 5.221765 7.126504 6.630704 5.136767 4.227184 2.778585 4.091058 6.902521 2.878345 8.278404 7.855534 9.087331 8.890124 1.106937 4.754487 4.506017 2.391888 8.682942 7.968518 10.019889 9.699941 6.522411 6.310744 1.804729 0.000000 2.133119 6.418205 7.404446 6.768190 5.207409 7.241400 6.582639 5.125002 4.222806 2.773282 4.085622 7.349430 2.875155 8.218813 8.366879 9.135849 9.196939 1.106900 4.751086 4.507228 2.390942 8.417437 8.686097 9.957532 10.057633 6.532038 7.226015 1.804834 1.809767 0.000000 C14H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,16,17,14,15,13,9,11,10,6,5,12,8,7,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:30OOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s5s6;s2s5;s5;s1;s8s10;s4s6;s9s10;s6;s12;s14;s15s16;s1;s9;s11;s13;s14;s15;s16;s17;s2;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8051918 0.2352882 0.2036606 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= 8778 NPrTT= 45564 LenC2= 7785 LenP2D= 25637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.45D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.199147941352 -840.142710883281 0.056437058071 -840.358051303043 -0.215340419762 -840.405492665426 -0.047441362383 -840.489710923857 -0.084218258431 -840.497456218915 -0.007745295058 -840.498225980414 -0.000769761499 -840.498354104215 -0.000128123802 -840.498372000535 -0.000017896319 -840.498470351159 -0.000098350625 -840.498469696405 0.000000654755 -840.498470692509 -0.000000996105 -840.498470756533 -0.000000064023 -840.498470793062 -0.000000036530 -840.498470799131 -0.000000006069 -840.498470799386 -0.000000000255 -840.498470799423 -0.000000000037 -840.498470799408 0.000000000015 -840.498470799 18 8.365031150185e+02 -4.428715379151e+03 1.519388710424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223079431. IVT= 147466 IEndB= 147466 NGot= 2818572288 MDV= 2599800318 LenX= 2599800318 LenY= 2599758261 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 5.53D+02 1.31D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.52D+02 2.38D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 6.16D-01 8.47D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 3.92D-04 2.38D-03. 74 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 7.42D-08 2.12D-05. 13 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 9.10D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.90D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.512 0.420 163.358 -17.650 -4.372 110.146 432.378 14.517 364.041 -55.810 -20.118 208.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1578.700S 2017-04-17T06:31:12.000+02:00 -18.80121 -18.79947 -18.79024 -18.73514 -9.97952 -9.97723 -9.97595 -9.97504 -9.95737 -9.91888 -9.91721 -9.91645 -9.91449 -9.91034 -9.90998 -9.90711 -9.90664 -9.90662 -0.97913 -0.97716 -0.97252 -0.92974 -0.78275 -0.77914 -0.70815 -0.68993 -0.67902 -0.67727 -0.64635 -0.58490 -0.57190 -0.56985 -0.54709 -0.50862 -0.50112 -0.49341 -0.46260 -0.45387 -0.43376 -0.42259 -0.41963 -0.41478 -0.39200 -0.38816 -0.38657 -0.37590 -0.36427 -0.36224 -0.34588 -0.34214 -0.33653 -0.32223 -0.31615 -0.31198 -0.30534 -0.30190 -0.29514 -0.28776 -0.26394 -0.23309 -0.20817 -0.20476 -0.19428 -0.18458 -0.08444 -0.04190 -0.03654 -0.02804 0.01166 0.02695 0.03405 0.03836 0.08491 0.08725 0.09112 0.09613 0.11757 0.13090 0.13388 0.13810 0.14825 0.15250 0.16255 0.16387 0.16765 0.17985 0.19308 0.19886 0.20754 0.21561 0.22517 0.22811 0.23476 0.23681 0.25793 0.27051 0.27385 0.28043 0.28493 0.28970 0.29535 0.29766 0.31247 0.32538 0.32972 0.33657 0.34271 0.34967 0.35706 0.36556 0.36936 0.37028 0.37921 0.38839 0.39442 0.39492 0.39731 0.40774 0.41512 0.41769 0.43019 0.43290 0.44524 0.45230 0.46206 0.46651 0.49061 0.49296 0.50470 0.51224 0.52846 0.54803 0.56496 0.56937 0.59085 0.59512 0.60709 0.61820 0.63358 0.64984 0.66451 0.68465 0.69115 0.69848 0.71561 0.73114 0.76059 0.77515 0.78244 0.78816 0.80581 0.81120 0.85776 0.87041 0.87946 0.89133 0.90468 0.91837 0.92947 0.93602 0.94047 0.96932 0.98004 1.00733 1.02645 1.04383 1.06744 1.07049 1.09253 1.09575 1.10913 1.13626 1.15325 1.16592 1.18010 1.19642 1.20289 1.26144 1.28796 1.34189 1.45064 1.46577 1.68377 1.72320 1.75136 1.79029 22.24650 22.40043 22.50530 22.52093 22.54304 22.56668 22.58035 22.61335 22.65723 22.67265 22.69357 22.71633 22.77028 22.78400 41.51876 41.52633 41.55182 41.56765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.264155 -0.394481 -0.199650 -0.424057 0.269940 0.165114 0.032605 0.183210 -0.306548 0.367954 -0.561643 0.179338 -0.405491 -0.336043 -0.395677 -0.258765 -0.203302 -0.535923 0.244506 0.243787 0.242387 0.270254 0.217049 0.232551 0.229569 0.356658 0.356252 0.246430 0.223036 0.225097 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 18 O O O O C C C C C C C C C C C C C C -0.264155 -0.037823 -0.199650 -0.067804 0.269940 0.165114 0.032605 0.183210 -0.062042 0.367954 -0.317856 0.179338 -0.163104 -0.065789 -0.178628 -0.026215 0.026267 0.158639 0.00000 -6.42170667e-01 -2.28509774e+00 4.70148293e-01 2.47512074e+02 4.20359727e-01 1.63357981e+02 -1.76503494e+01 -4.37247427e+00 1.10145549e+02 -5.6382 -0.0008 -0.0003 0.0000 4.3397 9.7597 30.5934 39.7824 49.0195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5709 39.7035 48.9930 90.5616 104.8893 138.1769 162.6014 212.5161 215.5586 224.3123 230.3725 263.5822 292.6625 324.9555 348.1627 356.2674 369.9722 414.7495 429.4466 454.5753 494.8181 511.8255 539.0197 547.5050 560.9195 597.6229 629.1051 659.9031 674.5398 716.6076 733.5966 754.4088 774.6658 802.5870 810.5276 835.2272 848.1662 879.8903 927.2392 945.1693 948.3945 980.9880 1007.4685 1041.2226 1070.5543 1096.0917 1111.9965 1145.8262 1152.8180 1155.7282 1162.5877 1172.7112 1185.3511 1239.6852 1266.9142 1279.6902 1290.7175 1299.3226 1388.5166 1395.6734 1418.9215 1430.9684 1437.1315 1466.3313 1472.7297 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