Gaussian 09 GINC-KIMIK2073 CBGUSER 000219372 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,13,15,12,7,10,11,8,9,5,6,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:27OOO1O1N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s6s8;s2s9;s10s11;s7;s13;s5s14;s1;s2;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000219372.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219372 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 11 12 13 13 14 14 15 16 16 16 17 17 17 9 16 11 17 6 6 8 15 10 8 9 13 10 11 12 12 18 14 19 15 20 21 22 23 24 25 26 27 1.3611 1.456 1.3905 1.4541 1.2174 1.2124 1.3894 1.3309 1.4898 1.4245 1.4395 1.4296 1.4333 1.3976 1.3771 1.4174 1.0946 1.372 1.0938 1.4326 1.0879 1.0998 1.0964 1.0931 1.0971 1.0966 1.0927 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 8 3 3 4 8 8 9 5 5 7 1 1 7 6 6 8 2 2 9 10 10 11 7 7 14 13 13 15 5 5 14 1 1 1 22 22 23 2 2 2 25 25 26 1 2 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 16 16 16 17 17 17 17 17 17 16 17 15 4 10 10 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 18 18 14 19 19 15 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 118.6237 114.2203 118.5921 125.9182 116.4215 117.6093 119.3262 118.1145 122.5571 121.5176 119.5223 118.957 112.2789 128.046 119.6677 119.7807 119.0951 121.1243 119.4179 119.6057 120.7855 120.1122 121.4956 118.3892 119.6665 118.3699 121.9636 118.8799 121.7803 119.3398 123.2134 116.666 120.1205 101.4374 109.6233 110.2921 112.1152 111.9827 110.9945 101.866 110.4906 110.3599 111.622 110.8244 111.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 17 17 11 11 11 15 15 8 8 3 3 4 4 9 9 13 13 8 8 13 13 8 8 9 9 5 5 7 7 1 1 7 7 6 6 8 8 2 2 9 9 7 7 19 19 13 13 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 9 9 16 16 16 11 11 17 17 17 8 8 15 15 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 7 11 22 23 24 9 12 25 26 27 7 10 14 21 8 12 8 12 5 10 5 10 1 11 1 11 14 19 14 19 6 12 6 12 2 12 2 12 11 18 11 18 10 18 10 18 15 20 15 20 5 21 5 21 178.8537 -0.1416 -173.7088 67.6113 -54.8935 -120.8676 64.1127 176.2467 57.5301 -66.014 -1.2269 179.417 0.1727 -179.9303 107.7964 -72.2056 -74.6457 105.3523 -177.9885 1.3711 1.4895 -179.1509 -179.0497 0.0397 1.4965 -179.414 -0.6971 179.3562 178.7629 -1.1838 -2.3646 177.6375 178.2628 -1.7351 2.8141 177.7736 -176.1159 -1.1565 -179.3538 0.0096 0.6441 -179.9924 175.7748 -3.6082 0.8248 -178.5582 -0.292 179.8067 179.6527 -0.2487 0.5901 -179.3035 -179.5061 0.6003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6822 LenP2D= 23032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.82D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00426 0.00508 0.01100 0.01526 0.01650 0.01661 0.01698 0.01827 0.01907 0.01926 0.01962 0.02003 0.02069 0.02087 0.02143 0.02199 0.02305 0.02321 0.09095 0.09899 0.10100 0.10470 0.10680 0.15405 0.15603 0.15943 0.15996 0.16006 0.16010 0.16052 0.16293 0.16649 0.16690 0.20600 0.21748 0.23354 0.23611 0.24129 0.24478 0.24802 0.24957 0.25364 0.26415 0.26640 0.29581 0.30729 0.33704 0.34019 0.34071 0.34094 0.34344 0.34399 0.34485 0.34579 0.34818 0.35091 0.36280 0.37066 0.37797 0.38196 0.40048 0.40281 0.41485 0.43148 0.43716 0.46004 0.47902 0.48959 0.49755 0.53722 0.56909 0.69392 0.74899 1.28036 RFO step: Lambda=-1.77251037D-08. 1 2 3 0.00100200 0.00000137 0.00000000 0.00000076 0.00000028 0.00000028 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 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 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 2.62643 2.79818 2.65161 2.77631 2.46056 2.42820 2.61426 2.54218 2.78927 2.74225 2.71938 2.70958 2.71490 2.68065 2.64116 2.68146 2.06491 2.63490 2.06487 2.70535 2.06747 2.07197 2.07973 2.07782 2.08649 2.07771 2.09012 2.09080 2.12115 2.05529 2.05927 2.16414 2.03992 2.07847 2.11767 2.05060 2.11490 2.13456 2.10897 2.03882 2.00296 2.19678 2.08205 2.13735 2.02759 2.11824 2.05218 2.14554 2.08538 2.12097 2.04786 2.11432 2.08490 2.07137 2.12685 2.07482 2.11683 2.09133 2.16028 2.02249 2.10040 1.81651 1.93533 1.92852 1.93976 1.92587 1.91613 1.82990 1.93909 1.94229 1.91632 1.91539 1.91899 2.65470 -0.54437 -2.90582 1.29027 -0.83848 -3.10727 0.02057 3.11596 1.04695 -1.09767 -0.04622 3.14061 -0.00778 3.12647 2.57608 -0.56129 -0.60287 2.54294 -3.07169 0.02637 0.06363 -3.12149 3.12881 0.04061 -0.00629 -3.09448 -0.02705 3.12625 3.10828 -0.02160 -0.11237 3.02478 3.07207 -0.07396 -0.01535 3.13950 3.06640 -0.06193 -3.09082 0.05915 0.05494 -3.07827 -3.11207 0.02083 0.01552 -3.13476 -0.02238 3.14058 3.10712 -0.01310 0.04257 -3.09137 -3.12007 0.02918 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00030 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00016 -0.00019 0.00003 -0.00005 0.00000 0.00005 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00223 -0.00240 0.00077 0.00073 0.00076 0.00027 0.00017 -0.00013 -0.00011 -0.00010 -0.00001 -0.00002 -0.00003 0.00004 -0.00018 -0.00016 -0.00017 -0.00014 -0.00001 -0.00001 0.00003 0.00004 -0.00009 0.00008 -0.00013 0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00006 0.00005 -0.00023 -0.00013 -0.00005 -0.00003 -0.00002 0.00000 0.00021 0.00019 0.00010 0.00008 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00006 -0.00004 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00006 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00007 -0.00002 0.00003 -0.00002 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00009 -0.00014 -0.00005 -0.00006 -0.00006 -0.00014 -0.00022 0.00000 -0.00001 -0.00005 0.00003 0.00014 -0.00017 0.00014 0.00003 -0.00005 -0.00005 -0.00014 0.00005 -0.00006 0.00006 -0.00005 -0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00006 0.00000 -0.00005 -0.00012 -0.00003 -0.00002 0.00007 0.00000 0.00008 -0.00004 0.00003 0.00005 0.00011 -0.00003 0.00003 0.00005 -0.00001 -0.00002 -0.00009 -0.00011 -0.00006 -0.00006 -0.00001 0.00021 -0.00011 0.00016 -0.00016 0.00006 0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00033 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00016 -0.00019 0.00003 -0.00001 0.00003 -0.00003 -0.00007 0.00007 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00007 -0.00003 0.00000 0.00003 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00232 -0.00253 0.00072 0.00067 0.00070 0.00013 -0.00005 -0.00013 -0.00012 -0.00015 0.00002 0.00013 -0.00019 0.00018 -0.00015 -0.00021 -0.00022 -0.00028 0.00003 -0.00007 0.00009 -0.00001 -0.00011 0.00010 -0.00017 0.00004 -0.00003 -0.00007 0.00002 -0.00002 -0.00012 -0.00005 -0.00002 0.00004 -0.00005 0.00012 -0.00027 -0.00010 0.00001 0.00008 -0.00005 0.00002 0.00026 0.00018 0.00008 0.00000 -0.00012 -0.00008 -0.00008 -0.00003 0.00025 -0.00014 0.00020 -0.00019 2.62649 2.79821 2.65160 2.77631 2.46061 2.42816 2.61424 2.54220 2.78929 2.74225 2.71936 2.70956 2.71494 2.68060 2.64117 2.68148 2.06491 2.63491 2.06487 2.70534 2.06747 2.07196 2.07973 2.07781 2.08652 2.07771 2.09012 2.09081 2.12082 2.05534 2.05927 2.16413 2.03991 2.07849 2.11765 2.05060 2.11491 2.13456 2.10895 2.03884 2.00311 2.19659 2.08208 2.13734 2.02762 2.11821 2.05211 2.14561 2.08538 2.12098 2.04784 2.11434 2.08490 2.07137 2.12685 2.07482 2.11682 2.09134 2.16027 2.02248 2.10041 1.81658 1.93530 1.92853 1.93979 1.92581 1.91613 1.82989 1.93910 1.94228 1.91631 1.91539 1.91901 2.65238 -0.54690 -2.90510 1.29093 -0.83779 -3.10715 0.02052 3.11583 1.04682 -1.09782 -0.04620 3.14074 -0.00797 3.12665 2.57594 -0.56149 -0.60309 2.54267 -3.07166 0.02631 0.06372 -3.12150 3.12870 0.04071 -0.00646 -3.09444 -0.02709 3.12617 3.10830 -0.02162 -0.11249 3.02473 3.07205 -0.07392 -0.01540 3.13963 3.06613 -0.06203 -3.09082 0.05923 0.05489 -3.07825 -3.11181 0.02101 0.01560 -3.13477 -0.02250 3.14051 3.10704 -0.01314 0.04282 -3.09151 -3.11987 0.02899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.005440 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.082689e-08 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 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 11 12 13 13 14 14 15 16 16 16 17 17 17 9 16 11 17 6 6 8 15 10 8 9 13 10 11 12 12 18 14 19 15 20 21 22 23 24 25 26 27 1.3898 1.4807 1.4032 1.4692 1.3021 1.2849 1.3834 1.3453 1.476 1.4511 1.439 1.4338 1.4367 1.4185 1.3976 1.419 1.0927 1.3943 1.0927 1.4316 1.0941 1.0964 1.1005 1.0995 1.1041 1.0995 1.106 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 8 3 3 4 8 8 9 5 5 7 1 1 7 6 6 8 2 2 9 10 10 11 7 7 14 13 13 15 5 5 14 1 1 1 22 22 23 2 2 2 25 25 26 1 2 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 16 16 16 17 17 17 17 17 17 16 17 15 4 10 10 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 18 18 14 19 19 15 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 121.5329 117.7597 117.9873 123.9963 116.8786 119.0875 121.3336 117.4905 121.1749 122.3014 120.835 116.8159 114.761 125.8663 119.2929 122.4611 116.1724 121.366 117.5815 122.9305 119.4834 121.5229 117.3338 121.1416 119.4562 118.6808 121.8594 118.8785 121.2856 119.8246 123.7748 115.8799 120.3439 104.0782 110.8864 110.4962 111.1402 110.3441 109.7864 104.8458 111.1016 111.2852 109.7971 109.744 109.9503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 17 17 11 11 11 15 15 8 8 3 3 4 4 9 9 13 13 8 8 13 13 8 8 9 9 5 5 7 7 1 1 7 7 6 6 8 8 2 2 9 9 7 7 19 19 13 13 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 9 9 16 16 16 11 11 17 17 17 8 8 15 15 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 7 11 22 23 24 9 12 25 26 27 7 10 14 21 8 12 8 12 5 10 5 10 1 11 1 11 14 19 14 19 6 12 6 12 2 12 2 12 11 18 11 18 10 18 10 18 15 20 15 20 5 21 5 152.103 -31.1899 -166.4914 73.9269 -48.0415 -178.0337 1.1786 178.5313 59.9856 -62.8919 -2.6483 179.9439 -0.4458 179.1336 147.5987 -32.1595 -34.5418 145.6999 -175.995 1.5111 3.6459 -178.848 179.2675 2.327 -0.3603 -177.3007 -1.5501 179.1208 178.0914 -1.2377 -6.4386 173.3073 176.0164 -4.2378 -0.8793 179.8803 175.6919 -3.5485 -177.0911 3.3889 3.1478 -176.3721 -178.3084 1.1933 0.8895 -179.6088 -1.282 179.9422 178.025 -0.7508 2.439 -177.1225 -178.7669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,15,12,7,10,11,8,9,5,6,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:27OOO1O1N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s6s8;s2s9;s10s11;s7;s13;s5s14;s1;s2;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923193 0.000000 6.325647 5.351941 0.000000 6.298474 5.603404 2.164234 0.000000 4.781180 5.606754 3.577588 3.168899 0.000000 5.666511 4.897266 1.217425 1.212435 2.859663 0.000000 2.325994 3.722294 4.576905 4.406078 2.455382 3.826723 0.000000 3.646330 4.217869 3.330454 3.103504 1.389443 2.528887 1.424452 0.000000 1.361058 2.407390 4.982415 4.985058 3.755688 4.313217 1.439513 2.471816 0.000000 4.177365 3.683184 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4.778937 2.048175 5.936752 7.325501 7.508688 6.175443 5.754829 6.149275 4.460979 5.327998 3.330294 3.932895 6.958889 8.180980 8.370557 4.274906 1.099476 3.630309 7.031594 9.120880 9.416472 5.236427 3.489833 4.215172 0.000000 4.837745 2.133497 4.384375 6.044746 6.415000 4.804883 5.101445 5.152706 4.093609 4.146560 2.771230 2.833921 6.431089 7.476693 7.415914 4.886191 1.106045 2.333957 6.745748 8.489405 8.388761 5.930137 4.267499 4.942696 1.804418 0.000000 4.867526 2.136049 4.607645 5.878915 6.540715 4.820609 5.175786 5.238138 4.129635 4.194485 2.794695 2.860596 6.520221 7.592691 7.553051 4.651220 1.106406 2.334787 6.820654 8.609532 8.547602 5.726846 4.240995 4.299395 1.804126 1.811783 0.000000 0.5707513 0.4434523 0.2555457 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6803 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.76D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.082109719312 -834.085563728343 -0.003454009031 -834.352604153113 -0.267040424770 -834.349318363690 0.003285789424 -834.349555286287 -0.000236922597 -834.381056965812 -0.031501679525 -834.387385925834 -0.006328960022 -834.387914521263 -0.000528595429 -834.387951688645 -0.000037167381 -834.387954857442 -0.000003168797 -834.388042848073 -0.000087990631 -834.388042878697 -0.000000030624 -834.388043011080 -0.000000132382 -834.388043027035 -0.000000015955 -834.388043106386 -0.000000079351 -834.388043109550 -0.000000003164 -834.388043109894 -0.000000000344 -834.388043109887 0.000000000007 -834.388043109871 0.000000000016 -834.388043110 19 8.316852900095e+02 -4.342030749966e+03 1.480303096697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69434102e+00 -1.04033667e+00 -1.65617217e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006611770 -0.006577499 0.000807438 -0.002432892 0.003530564 0.007331560 0.006450545 0.051030751 -0.085634984 0.062403463 0.002769040 0.079404325 0.002158275 0.016901034 0.000849373 -0.061743007 -0.048882286 0.004757096 -0.005123407 0.004613607 0.000198510 0.015589601 -0.000023564 -0.001763720 0.020928563 -0.006452828 -0.001948859 0.002050490 -0.009868876 -0.000880598 0.005931985 -0.003527443 0.003235342 -0.001586752 0.005443120 -0.001398893 -0.020247972 0.003177079 0.003455297 0.017383171 -0.004854467 -0.002784268 0.003092386 -0.009591792 -0.001120319 -0.006319531 -0.012630173 0.007064501 -0.009769917 0.003381585 0.010248025 0.001641285 0.000239680 0.000277650 0.000587585 0.000384456 -0.000261331 0.000389683 -0.004190315 -0.000195021 -0.001757776 0.001158263 0.000249092 -0.008237416 0.000482080 0.000092552 -0.006836910 0.002144363 -0.003080540 -0.004378541 -0.000387016 0.000483242 -0.003987478 0.006050556 -0.006097778 -0.001273889 -0.001892469 -0.009049491 0.001700226 0.007572551 -0.004238199 0.085634984 0.019113547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -834.414973560514 -834.415005151939 -0.000031591426 -834.415002791569 0.000002360370 -834.415005386975 -0.000002595405 -834.415105037198 -0.000099650223 -834.415102162026 0.000002875171 -834.415105374077 -0.000003212051 -834.415105226899 0.000000147178 -834.415105503809 -0.000000276911 -834.415105510880 -0.000000007071 -834.415105510992 -0.000000000112 -834.415105511054 -0.000000000063 -834.415105511044 0.000000000010 -834.415105511 13 8.307089046572e+02 -4.309491388220e+03 1.464844878415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 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 -18.821384 -18.816865 -18.786379 -18.781851 -14.196060 -14.010233 -9.998823 -9.997482 -9.973230 -9.971751 -9.969865 -9.962175 -9.949624 -9.947209 -9.943256 -9.934726 -9.928438 -1.092509 -1.003275 -0.984534 -0.936067 -0.882981 -0.806630 -0.762141 -0.727370 -0.710721 -0.675094 -0.669404 -0.618722 -0.603170 -0.584973 -0.534941 -0.507481 -0.501861 -0.499419 -0.470728 -0.457756 -0.446566 -0.439197 -0.438058 -0.428084 -0.423904 -0.419916 -0.406466 -0.396617 -0.389413 -0.384289 -0.368379 -0.350389 -0.345747 -0.324212 -0.315252 -0.296588 -0.288592 -0.266986 -0.253256 -0.246683 -0.239299 -0.224375 -0.206126 -0.200339 -0.124418 -0.091828 -0.064048 -0.027593 0.002397 0.024880 0.033838 0.062077 0.070876 0.091524 0.104023 0.113490 0.118070 0.124119 0.137546 0.141351 0.147951 0.150660 0.156109 0.159806 0.163304 0.183537 0.190450 0.196789 0.202403 0.208557 0.221559 0.228566 0.235344 0.242233 0.246359 0.258242 0.263013 0.279126 0.284148 0.286208 0.290880 0.302319 0.313128 0.318131 0.328169 0.334402 0.348516 0.349814 0.355772 0.363570 0.369165 0.377275 0.392728 0.395445 0.407453 0.419668 0.429011 0.432660 0.443366 0.452433 0.475738 0.484837 0.525262 0.533608 0.544586 0.551882 0.568123 0.584286 0.586910 0.589615 0.599246 0.632588 0.639704 0.662665 0.681503 0.689873 0.710432 0.718120 0.739604 0.742061 0.773878 0.799846 0.806139 0.817658 0.843804 0.856954 0.869955 0.887583 0.903778 0.928444 0.933675 0.941189 0.968493 0.991297 1.023339 1.034838 1.053053 1.061024 1.071305 1.089491 1.101446 1.115719 1.130112 1.164730 1.193759 1.199944 1.255436 1.280167 1.349828 1.369609 1.400710 1.483307 1.574122 1.723574 1.742500 1.785548 22.228116 22.446061 22.493912 22.499398 22.539543 22.561891 22.595914 22.664738 22.691840 22.717701 22.768932 31.350743 31.537058 41.468052 41.528147 41.538627 41.558168 29.116427 29.116612 29.116649 29.117165 22.047207 22.045443 15.955055 15.955388 15.958198 15.952915 15.953443 15.958402 15.955311 15.952725 15.952425 15.954342 15.954931 2.491335 2.472214 2.621291 2.816040 1.820792 1.705873 1.753212 1.840158 1.721425 1.748253 1.737365 1.846057 1.629394 1.729172 1.875166 1.620496 1.467772 1.707055 2.170904 1.603853 1.587133 1.447801 1.569739 1.471093 1.290608 2.217754 1.416414 1.296566 1.450409 1.208507 1.374585 1.267382 1.559021 1.926932 1.874745 1.558003 1.963990 1.667936 2.401000 1.957552 1.889874 2.377895 2.045204 2.093842 2.341580 1.925033 1.609682 1.907148 2.059927 1.848687 1.993040 2.634179 1.283154 1.647401 1.403874 2.064508 2.234277 1.418917 1.397944 1.771906 1.161783 1.829686 1.792929 1.670389 1.209266 1.580318 2.182726 1.199001 1.681882 2.031053 1.420701 2.008388 2.170856 1.504892 1.391530 1.351168 1.830649 1.580498 1.368194 2.184496 2.205825 1.831811 1.687403 1.465639 2.076689 1.450835 2.149748 1.502323 1.680990 1.890777 2.063789 2.162308 1.649734 2.385514 1.979722 2.128347 1.871666 1.889793 1.840786 2.010523 2.316029 2.600085 2.427221 2.228215 1.756460 2.307682 2.490008 3.119115 2.333709 2.753851 2.379113 2.221497 2.471709 2.258337 2.359787 2.276371 2.336464 2.497168 2.550965 2.405163 2.455977 2.552938 2.363914 2.640097 2.683222 2.870965 2.618475 2.811682 2.439100 2.740734 2.707184 2.706989 2.694598 2.698443 2.649156 2.537866 2.598990 2.827076 2.798136 2.760118 2.923490 2.819226 2.851800 2.912201 3.163796 2.803091 2.856173 2.950187 3.378937 3.355329 3.314329 3.764506 4.968144 5.335937 5.403292 5.416193 57.411702 57.408171 57.390131 57.391494 57.401942 57.410205 57.408128 57.401615 57.397666 57.392820 57.382481 80.066677 80.069087 105.851344 105.842655 105.840127 105.839510 8.307089046572D+02 PT5610.400S 2017-11-28T03:18:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.249086 -0.311514 -0.162955 -0.142116 0.020741 0.010460 0.358475 -0.239707 -0.000471 0.367500 0.289313 -0.517727 -0.286761 -0.179126 -0.371750 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13228 0.85944 0.94013 0.90018 1.01366 1.17588 1.24852 0.18644 0.37442 0.43719 1.13231 0.85939 0.94110 0.90868 1.07944 1.04326 1.31169 0.30501 0.22408 0.47910 1.13276 0.85885 0.98916 0.93012 1.29725 0.96320 1.02518 0.43874 0.25590 0.33668 1.13279 0.85877 0.99607 0.92690 0.97320 1.29264 1.01125 0.24157 0.41130 0.32025 1.15978 0.83024 0.89230 0.75365 1.05547 1.03207 0.82857 0.12372 0.00708 0.27251 1.15965 0.83051 0.89148 0.65347 0.97768 0.97246 0.95974 0.16137 0.16554 0.22866 1.17430 0.81384 0.75192 0.45248 0.89859 0.92576 0.79975 -0.28704 -0.13163 0.23327 1.17433 0.81380 0.75881 0.42229 0.87960 0.91054 0.80120 0.15492 0.07382 0.21619 1.17438 0.81381 0.76671 0.36554 0.84756 0.86664 0.82943 -0.02525 0.15894 0.20248 1.17432 0.81382 0.75764 0.39805 0.85126 0.87476 0.85993 -0.15057 -0.16352 0.20306 1.17437 0.81394 0.76537 0.32126 0.79224 0.91572 0.84960 -0.00392 -0.10932 0.22238 1.17429 0.81396 0.74710 0.59538 0.90396 0.96127 0.77908 0.15653 0.15448 0.25137 1.17440 0.81403 0.75845 0.53574 0.95680 0.92008 0.72909 0.09871 0.08446 0.21983 1.17439 0.81414 0.75593 0.51873 0.91517 0.94286 0.75611 -0.08175 0.14075 0.24010 1.17444 0.81414 0.77279 0.50447 0.96275 0.87300 0.74244 0.16854 0.13481 0.21593 1.17438 0.81428 0.75287 0.68434 0.72814 0.97920 0.91542 0.08733 0.18965 0.17047 1.17436 0.81429 0.74913 0.69421 0.97508 0.68983 0.96776 0.22374 0.05738 0.18691 0.50588 0.20034 0.51104 0.20390 0.51303 0.25269 0.51541 0.23434 0.51351 0.25383 0.51043 0.23252 0.51209 0.26192 0.51233 0.24057 0.51074 0.25068 0.51129 0.25792 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.268144 -0.284050 -0.227830 -0.164732 0.044608 -0.000575 0.368775 -0.205502 -0.000249 0.381266 0.258364 -0.537421 -0.291575 -0.176421 -0.363321 -0.496073 -0.532684 0.293774 0.285062 0.234281 0.250258 0.232661 0.257052 0.225992 0.247102 0.238588 0.230793 0.00000 -2.91126495e+00 -1.09318148e+00 4.61484344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3997 -2.7786 1.1730 7.9907 -95.7896 -88.9417 -99.5982 -18.8080 -2.6836 -0.1203 -1.0131 5.8348 -4.8217 -18.8080 -2.6836 -0.1203 -76.2934 -12.4567 25.5383 -27.0377 -18.7211 13.7991 -0.5303 15.3842 18.6674 14.4834 -2661.5765 -2122.0157 -184.3924 -82.3832 18.8616 -151.9737 109.8499 65.6404 90.5170 -746.7435 -500.2375 -430.8980 0.1081 34.6314 20.0952 0 -834.4151055 7.917E-9 1.194E-5 -0.753192,4.3380154,-3.5848235,-13.9832797,-1.9951858,-0.0894158 C01 [X(C11H10N2O4)] -2.9112649 -1.0931815 0.4614843 @ -0.000013976 -0.000004457 -0.000020040 -0.000005487 0.000012979 -0.000008522 -0.000000749 0.000031430 -0.000012800 -0.000012296 0.000006631 -0.000005917 -0.000013187 0.000013492 0.000004743 0.000030015 -0.000044960 0.000021065 0.000015715 -0.000007602 -0.000003365 -0.000000432 -0.000024215 0.000009909 -0.000010217 0.000023281 0.000007367 0.000011964 0.000027486 -0.000009310 0.000004002 -0.000013056 0.000007448 -0.000001583 -0.000018331 0.000006822 -0.000018625 0.000010660 -0.000004080 0.000014234 -0.000002252 0.000004366 -0.000004968 -0.000023444 -0.000023326 0.000004706 -0.000000782 0.000001582 0.000003257 -0.000002067 -0.000000244 0.000005546 -0.000000313 0.000001165 -0.000002380 -0.000001041 -0.000002034 -0.000006357 -0.000004221 -0.000000710 -0.000002824 -0.000002182 0.000003530 -0.000002260 0.000003099 0.000004479 0.000001234 0.000003663 0.000003295 -0.000003660 0.000003813 0.000005354 0.000002050 0.000004369 0.000002685 0.000002388 0.000004492 0.000000594 0.000003888 0.000003530 0.000005941 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,15,12,7,10,11,8,9,5,6,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:27OOO1O1N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s6s8;s2s9;s10s11;s7;s13;s5s14;s1;s2;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000219372 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,16,14,13,15,12,7,10,11,8,9,5,6,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:27OOO1O1N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s6s8;s2s9;s10s11;s7;s13;s5s14;s1;s2;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22373.inp" -scrdir="/scratch/" chk=000219372-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 000219372 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000115 0.000034 0.055503 0.013461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.219684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.5225207898 190 448 190 61 61 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 27 27 27 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 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,15,12,7,10,11,8,9,5,6,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:27OOO1O1N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s6s8;s2s9;s10s11;s7;s13;s5s14;s1;s2;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.884973 0.000000 6.391156 5.062885 0.000000 6.437940 5.988884 2.284177 0.000000 4.864500 5.668741 4.110665 2.826985 0.000000 5.707208 4.917478 1.302073 1.284946 2.941708 0.000000 2.382826 3.731019 4.797054 4.350210 2.482969 3.842001 0.000000 3.736638 4.289801 3.638305 2.955507 1.383407 2.553218 1.451138 0.000000 1.389847 2.413368 5.017055 5.092651 3.792328 4.320023 1.439034 2.519617 0.000000 4.233789 3.754223 2.368923 2.381966 2.452602 1.476017 2.459838 1.436661 2.848265 0.000000 2.500834 1.403174 4.168212 4.767635 4.268687 3.769029 2.465887 2.888146 1.418537 2.457777 0.000000 3.764148 2.479339 2.764823 3.541788 3.729138 2.439643 2.822116 2.471372 2.450928 1.397644 1.418966 0.000000 2.763621 4.913573 6.060276 5.296233 2.855156 5.016561 1.433847 2.466299 2.502587 3.761196 3.786170 4.255571 0.000000 4.157342 6.146978 6.333686 5.188097 2.449601 5.195943 2.442613 2.790530 3.766017 4.226486 4.907303 5.070852 1.394326 0.000000 4.995382 6.415870 5.448646 4.078148 1.345262 4.285394 2.790978 2.338852 4.228822 3.665006 5.053076 4.808352 2.433458 1.431607 0.000000 1.480735 2.795843 7.211270 7.428925 6.187084 6.645762 3.724469 4.977776 2.505368 5.221956 3.066648 4.454247 4.150692 5.537823 6.385367 0.000000 4.353164 1.469161 4.869265 6.229944 6.502349 5.076008 4.923130 5.161366 3.750904 4.258029 2.459200 2.861032 6.217737 7.361637 7.432863 4.153833 0.000000 4.681373 2.757626 2.401378 3.757362 4.580137 2.575737 3.914146 3.439668 3.450140 2.133051 2.193436 1.092701 5.347144 6.125813 5.755619 5.170868 2.536911 0.000000 2.394505 5.022220 6.963734 6.324993 3.947675 5.976167 2.180302 3.456981 2.716989 4.635535 4.126776 4.889165 1.092682 2.178641 3.441950 3.657852 6.431662 5.971482 0.000000 4.826363 7.078050 7.399317 6.162885 3.419292 6.253576 3.447247 3.883197 4.670676 5.319565 5.899900 6.147776 2.173816 1.094058 2.191896 6.150766 8.349089 7.210160 2.539273 0.000000 6.069033 7.485301 6.024264 4.456607 2.073533 4.884641 3.886749 3.315321 5.323788 4.524119 6.111724 5.761699 3.429800 2.199463 1.096439 7.462939 8.456807 6.647637 4.359130 2.529795 0.000000 2.048552 3.873591 8.221241 8.305319 6.813267 7.589687 4.350574 5.714844 3.336046 6.141254 4.108009 5.484139 4.438384 5.782021 6.813865 1.100545 5.210855 6.247162 3.701225 6.218428 7.851514 0.000000 2.135988 2.366334 7.213378 7.761457 6.711915 6.836427 4.291248 5.430316 2.922799 5.460033 3.079449 4.484212 4.894123 6.285713 7.036702 1.099533 3.565876 5.036034 4.476362 6.954865 8.124873 1.814665 0.000000 2.134612 2.838538 7.085034 7.196254 6.251418 6.489578 3.917735 5.025353 2.750384 5.147213 3.099170 4.359414 4.461827 5.794336 6.538900 1.104121 4.057322 5.003911 4.098391 6.453221 7.611275 1.809746 1.802770 0.000000 4.778937 2.048175 5.936752 7.325501 7.508688 6.175444 5.754829 6.149276 4.460978 5.327998 3.330294 3.932895 6.958889 8.180980 8.370557 4.274905 1.099476 3.630309 7.031594 9.120880 9.416472 5.236427 3.489833 4.215172 0.000000 4.837745 2.133497 4.384375 6.044746 6.415000 4.804884 5.101445 5.152706 4.093609 4.146560 2.771229 2.833921 6.431089 7.476693 7.415914 4.886191 1.106045 2.333957 6.745747 8.489405 8.388761 5.930137 4.267498 4.942696 1.804418 0.000000 4.867526 2.136049 4.607645 5.878915 6.540715 4.820609 5.175785 5.238138 4.129634 4.194485 2.794695 2.860596 6.520221 7.592691 7.553050 4.651219 1.106406 2.334787 6.820654 8.609532 8.547601 5.726846 4.240995 4.299395 1.804127 1.811784 0.000000 C11H10N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:17,16,14,13,15,12,7,10,11,8,9,5,6,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:27OOO1O1N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s6s8;s2s9;s10s11;s7;s13;s5s14;s1;s2;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5707513 0.4434523 0.2555457 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= 7503 NPrTT= 39168 LenC2= 6803 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.76D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.093696603629 -834.200774994065 -0.107078390436 -834.311424282736 -0.110649288671 -832.100041343990 2.211382938746 -834.045095440838 -1.945054096848 -834.391313921767 -0.346218480929 -834.408315768917 -0.017001847150 -834.414005737769 -0.005689968852 -834.415097758508 -0.001092020739 -834.415141966832 -0.000044208324 -834.415148473739 -0.000006506908 -834.415126521690 0.000021952049 -834.415124143251 0.000002378439 -834.415126738483 -0.000002595232 -834.415126807396 -0.000000068913 -834.415126879229 -0.000000071833 -834.415126908805 -0.000000029576 -834.415126909655 -0.000000000849 -834.415126909712 -0.000000000058 -834.415126909731 -0.000000000018 -834.415126909707 0.000000000024 -834.415126910 21 8.307087283138e+02 -4.309490964039e+03 1.464844588026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 8.06D+02 1.69D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 5.05D+02 5.61D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.66D+00 1.21D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 9.76D-04 3.13D-03. 67 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.89D-07 3.95D-05. 14 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.95D-11 5.09D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 6.36D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.872 -8.196 207.053 -2.220 2.122 71.785 492.361 1.135 484.356 -32.299 20.013 131.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1497.700S 2017-11-28T03:24:28.000+01:00 -18.82139 -18.81686 -18.78638 -18.78185 -14.19606 -14.01024 -9.99882 -9.99749 -9.97323 -9.97176 -9.96987 -9.96218 -9.94963 -9.94721 -9.94326 -9.93474 -9.92845 -1.09251 -1.00328 -0.98453 -0.93607 -0.88299 -0.80663 -0.76214 -0.72737 -0.71072 -0.67510 -0.66940 -0.61872 -0.60317 -0.58498 -0.53494 -0.50748 -0.50186 -0.49942 -0.47073 -0.45776 -0.44657 -0.43920 -0.43806 -0.42809 -0.42391 -0.41992 -0.40647 -0.39662 -0.38942 -0.38430 -0.36838 -0.35039 -0.34575 -0.32421 -0.31525 -0.29659 -0.28859 -0.26699 -0.25325 -0.24668 -0.23930 -0.22438 -0.20613 -0.20034 -0.12442 -0.09183 -0.06406 -0.02760 0.00239 0.02488 0.03383 0.06207 0.07087 0.09152 0.10401 0.11348 0.11806 0.12411 0.13753 0.14134 0.14792 0.15066 0.15610 0.15980 0.16330 0.18352 0.19044 0.19675 0.20239 0.20854 0.22153 0.22856 0.23533 0.24221 0.24630 0.25814 0.26299 0.27909 0.28407 0.28621 0.29088 0.30231 0.31312 0.31809 0.32815 0.33438 0.34849 0.34982 0.35577 0.36356 0.36913 0.37724 0.39270 0.39545 0.40741 0.41966 0.42900 0.43264 0.44337 0.45241 0.47572 0.48482 0.52525 0.53360 0.54462 0.55188 0.56811 0.58429 0.58690 0.58962 0.59925 0.63260 0.63970 0.66265 0.68151 0.68993 0.71045 0.71811 0.73960 0.74206 0.77387 0.79984 0.80615 0.81766 0.84379 0.85696 0.86996 0.88757 0.90378 0.92845 0.93367 0.94117 0.96849 0.99126 1.02335 1.03482 1.05307 1.06099 1.07129 1.08949 1.10137 1.11569 1.13007 1.16473 1.19370 1.19993 1.25543 1.28017 1.34984 1.36961 1.40072 1.48330 1.57411 1.72356 1.74249 1.78554 22.22811 22.44605 22.49391 22.49940 22.53953 22.56189 22.59591 22.66473 22.69183 22.71769 22.76893 31.35074 31.53705 41.46805 41.52815 41.53863 41.55817 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.268131 -0.283992 -0.227820 -0.164737 0.044783 -0.000551 0.368887 -0.205866 -0.000122 0.381124 0.258180 -0.537169 -0.291661 -0.176375 -0.363350 -0.496174 -0.532754 0.293775 0.285077 0.234295 0.250264 0.232671 0.257089 0.226033 0.247115 0.238605 0.230806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.268131 -0.283992 -0.227820 -0.164737 0.044783 -0.000551 0.368887 -0.205866 -0.000122 0.381124 0.258180 -0.243394 -0.006584 0.057921 -0.113086 0.219619 0.183772 0.00000 2.87858274e+00 1.24634461e+00 2.08688800e-01 2.15871535e+02 -8.19620906e+00 2.07052953e+02 -2.21991339e+00 2.12177089e+00 7.17854090e+01 -11.6908 -0.5764 -0.0006 -0.0004 0.0004 6.9603 41.6159 54.7787 67.8382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5972 54.7774 67.8330 89.0199 111.7957 140.5726 148.8003 164.9355 199.3673 214.7477 228.8017 272.2116 301.5986 328.6189 340.8716 372.3467 418.4131 435.7935 450.6741 482.4740 521.8099 564.2521 604.7175 657.4291 680.0883 701.8966 711.8521 719.8330 799.2828 804.5434 847.5674 882.4940 899.9076 922.6781 948.7203 980.1161 999.4616 1019.6153 1051.0584 1089.4868 1108.4747 1111.5578 1147.5535 1155.6440 1159.7768 1196.6033 1226.5167 1239.7833 1278.4539 1331.4167 1363.7993 1370.2585 1379.6959 1409.6478 1427.4116 1443.1639 1453.0480 1461.0954 1465.6777 1469.5371 1476.8438 1489.8309 1552.3876 1584.4497 1609.7046 2972.0383 3001.1569 3066.1193 3113.2926 3128.5934 3132.7328 3140.2369 3159.9381 3181.4477 3184.5612 3.2694 7.2154 3.6401 3.6842 2.9381 3.0388 3.0683 3.4866 4.6782 2.7455 1.7695 2.1332 6.5102 4.9592 5.2724 6.4634 5.2653 4.9937 7.0435 6.2844 4.3013 5.1986 7.6761 6.0168 5.1342 7.4635 7.9168 7.0219 5.0944 1.6603 2.7832 7.5038 1.8054 8.7478 1.4621 6.8418 1.3618 4.7575 2.7861 3.2628 1.2383 1.2543 1.3532 1.4752 1.4540 8.5646 1.6867 2.6238 4.7211 6.5908 3.4023 3.7515 3.1487 3.8237 1.4295 1.2380 1.1595 1.7589 1.0844 1.0532 1.1192 4.1816 7.6274 6.1957 8.2276 1.0323 1.0306 1.1048 1.1021 1.0898 1.1006 1.1060 1.0912 1.0902 1.0981 0.0033 0.0128 0.0099 0.0172 0.0216 0.0354 0.0400 0.0559 0.1096 0.0746 0.0546 0.0931 0.3489 0.3155 0.3609 0.5280 0.5431 0.5588 0.8429 0.8619 0.6900 0.9752 1.6538 1.5322 1.3991 2.1664 2.3636 2.1437 1.9175 0.6332 1.1780 3.4432 0.8614 4.3878 0.7754 3.8723 0.8015 2.9141 1.8134 2.2819 0.8964 0.9131 1.0499 1.1608 1.1523 7.2253 1.4949 2.3761 4.5464 6.8837 3.7284 4.1501 3.5314 4.4767 1.7160 1.5191 1.4424 2.2123 1.3725 1.3401 1.4382 5.4685 10.8300 9.1642 12.5607 5.3725 5.4692 6.1194 6.2940 6.2850 6.3638 6.4258 6.4197 6.5014 6.5613 2.0078 3.7763 7.6172 1.6053 0.8539 0.7904 4.8854 8.2291 5.2466 0.9842 2.0397 2.4578 1.3686 1.5204 1.8206 2.9963 4.3935 1.9767 1.7736 7.4778 0.1656 8.9452 6.1172 0.9248 5.6063 0.8011 46.8315 6.0358 9.6801 52.8512 2.4003 2.6681 21.8145 19.2282 0.0644 12.7014 0.7756 48.7509 77.6889 88.1738 4.2498 0.1021 5.1268 14.0830 25.3062 466.1279 14.3228 0.3042 255.9718 7.2929 116.7926 55.4997 46.0049 33.2351 18.0075 1.3727 51.7412 104.3329 20.0245 15.0357 24.5269 35.7441 146.8482 69.3477 20.9806 55.6668 69.1380 34.3213 30.7289 16.8821 18.1356 14.3774 14.5791 2.2052 11.6352 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 -0.02 0.00 0.00 0.01 -0.08 -0.03 0.00 0.08 0.04 0.03 0.11 0.01 -0.01 -0.04 0.01 0.01 0.07 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.04 0.01 -0.01 -0.01 0.01 0.00 -0.05 0.01 -0.01 -0.07 0.01 -0.01 -0.06 -0.10 0.00 0.30 0.01 0.01 -0.21 0.01 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.01 -0.09 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