Gaussian 09 GINC-KIMIK2065 CBGUSER 000254370 EM64L-G09RevD.01 14-Feb-2018 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 190.13719999999995 0 1 AuxInfo=1/0/N:12,13,10,11,14,15,9,6,7,5,8,3,4,2,1/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,11.3,12.1,13.1,15.1/rA:22O1NN1N1CC3C3C3CC3C3C3C3C2C2HHHHHHH/rB:;;;;s5;s2s6;s1s2s5;s5;s6;s7;s10;s11s12;s3s9;s4s9;s5;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21685.inp" -scrdir="/scratch/" chk=000254370.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 000254370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 5 5 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 8 7 8 18 14 15 6 8 9 16 7 10 11 14 15 17 12 19 13 20 13 21 22 1.2022 1.422 1.4213 1.011 1.1533 1.1531 1.5087 1.5536 1.5447 1.1214 1.4293 1.3828 1.3897 1.4666 1.4666 1.138 1.4075 1.0883 1.4053 1.0861 1.3959 1.0891 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 6 8 8 9 5 5 7 2 2 6 1 1 2 5 5 5 14 14 15 6 6 12 7 7 13 10 10 13 11 11 12 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 18 18 8 9 16 9 16 16 7 10 10 6 11 11 2 5 5 14 15 17 15 17 17 12 19 19 13 20 20 13 21 21 12 22 22 111.044 124.2677 124.6343 103.345 112.8174 110.5358 112.6328 107.9446 109.3575 109.2395 130.7917 119.9641 109.1939 128.9419 121.8615 123.8537 128.9565 107.1729 111.8864 111.1427 107.7023 110.2475 107.7654 107.9219 118.5346 121.3364 120.1289 117.211 121.8608 120.9281 120.9935 119.244 119.7625 121.4331 118.9083 119.6586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 3 4 3 4 14 15 14 15 9 9 9 9 2 1 2 1 -1 -1 -2 -2 180.0706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0551 181.0307 179.2232 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 8 8 18 18 7 7 18 18 8 8 9 9 16 16 6 6 9 9 16 16 6 6 6 8 8 8 16 16 16 5 5 10 10 5 5 7 7 2 2 6 6 6 6 19 19 7 7 20 20 10 10 21 21 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 11 6 11 1 5 1 5 7 10 7 10 7 10 1 2 1 2 1 2 14 15 17 14 15 17 14 15 17 2 11 2 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -0.693 179.9134 -178.1252 2.4812 179.3162 0.691 -3.2629 178.1119 0.0205 179.2132 121.9505 -58.8568 -115.2567 63.936 -178.9539 -0.4222 58.9923 -122.476 -61.8384 116.6933 -65.0879 171.1855 53.1664 51.4451 -72.2815 169.6995 171.4637 47.7372 -70.2819 0.3928 179.8375 -178.9017 0.543 -179.5977 0.267 -0.4775 179.3872 179.1172 -0.9819 -0.2085 179.6924 0.1087 -179.8382 -179.7578 0.2954 -0.1702 179.8805 179.928 -0.0214 0.2251 -179.8258 -179.8283 0.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5105 LenP2D= 18055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.16D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00615 0.01147 0.01368 0.01401 0.01537 0.01806 0.02040 0.02060 0.02084 0.02127 0.02150 0.02182 0.02406 0.04574 0.05167 0.05935 0.06343 0.06608 0.06879 0.07519 0.07859 0.14107 0.15615 0.15646 0.16000 0.16001 0.16008 0.16106 0.20632 0.21936 0.22295 0.22824 0.24016 0.24402 0.24744 0.25365 0.26402 0.28000 0.30051 0.30394 0.31354 0.34643 0.34844 0.34959 0.35071 0.35297 0.35949 0.36275 0.37628 0.39578 0.41728 0.43572 0.45569 0.45780 0.46523 0.48450 0.85672 1.15860 1.32346 RFO step: Lambda=-1.62190390D-07. 1 2 0.00052272 0.00000035 0.00000035 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.36839 2.67895 2.64833 1.92824 2.25112 2.25109 2.87247 2.94958 2.97253 2.09111 2.68716 2.65061 2.65595 2.80260 2.80144 2.09741 2.68247 2.07211 2.67867 2.06876 2.67361 2.06830 2.06982 1.96458 2.18653 2.13123 1.80756 1.98618 1.95866 1.95715 1.88822 1.86547 1.89462 2.29255 2.09592 1.90379 2.25181 2.12757 2.20861 2.22057 1.85399 1.95216 1.96765 1.86408 1.94117 1.86864 1.86331 2.07492 2.11431 2.09395 2.05082 2.12472 2.10764 2.10054 2.09201 2.09064 2.11659 2.08017 2.08642 3.13354 3.18674 3.16281 3.11210 -0.00715 3.13836 -3.10547 0.04004 -3.11888 0.01736 -0.01899 3.11724 0.01624 -3.14035 2.14572 -1.01086 -2.01620 1.11040 3.11622 -0.01997 0.96747 -2.16872 -1.08546 2.06153 -1.07677 3.00344 0.96232 0.96771 -1.23526 3.00681 3.03416 0.83118 -1.20993 -0.00677 3.13123 -3.13536 0.00264 -3.13006 0.00692 -0.00490 3.13208 3.13885 -0.00613 0.00163 3.13984 0.00296 -3.13884 -3.13407 0.00731 -0.00360 3.13746 3.14134 -0.00078 0.00136 -3.13970 -3.14003 0.00210 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00005 -0.00004 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00012 -0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00005 0.00011 -0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00013 0.00000 -0.00005 -0.00002 -0.00004 -0.00007 -0.00001 0.00000 0.00007 0.00004 -0.00013 0.00002 0.00014 -0.00015 -0.00003 -0.00010 0.00010 0.00003 -0.00002 -0.00001 -0.00005 0.00011 -0.00006 0.00002 0.00008 -0.00010 0.00006 0.00000 0.00005 -0.00011 -0.00003 0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 -0.00003 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00013 0.00066 0.00014 -0.00043 -0.00049 -0.00043 -0.00030 -0.00024 -0.00181 0.00086 -0.00199 0.00068 0.00060 0.00042 0.00066 0.00048 0.00078 0.00060 0.00183 -0.00086 0.00165 -0.00104 0.00162 -0.00107 0.00066 0.00076 0.00069 0.00076 0.00086 0.00079 0.00068 0.00078 0.00071 -0.00012 -0.00018 0.00003 -0.00002 0.00024 0.00010 0.00005 -0.00009 -0.00004 0.00001 0.00003 0.00008 -0.00008 -0.00005 0.00006 0.00009 -0.00007 0.00006 -0.00012 0.00001 0.00009 -0.00003 0.00006 -0.00006 0.00006 0.00006 -0.00013 0.00007 0.00004 0.00004 -0.00001 0.00000 0.00011 -0.00013 0.00000 0.00003 -0.00004 -0.00002 0.00000 -0.00013 0.00001 0.00006 0.00003 0.00004 0.00007 0.00001 0.00001 -0.00007 -0.00010 0.00018 -0.00002 -0.00019 0.00016 -0.00007 0.00029 -0.00013 -0.00003 0.00004 0.00000 0.00005 -0.00014 0.00009 0.00002 -0.00010 0.00008 -0.00008 0.00000 -0.00009 0.00012 0.00009 -0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00002 0.00006 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 -0.00007 -0.00034 -0.00005 -0.00050 -0.00021 -0.00012 0.00018 0.00004 0.00034 -0.00023 -0.00018 -0.00043 -0.00038 -0.00062 -0.00058 0.00033 0.00003 0.00062 0.00031 0.00063 0.00033 -0.00127 -0.00137 -0.00127 -0.00148 -0.00157 -0.00148 -0.00125 -0.00134 -0.00125 0.00034 0.00008 0.00030 0.00003 -0.00027 0.00004 -0.00022 0.00009 -0.00023 -0.00028 0.00010 0.00004 0.00028 0.00019 -0.00003 -0.00012 -0.00004 -0.00013 0.00002 -0.00007 -0.00015 -0.00006 -0.00006 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00006 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00001 -0.00010 0.00018 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00013 0.00066 0.00104 -0.00050 -0.00083 -0.00047 -0.00080 -0.00045 -0.00193 0.00104 -0.00195 0.00102 0.00037 0.00024 0.00022 0.00009 0.00016 0.00002 0.00216 -0.00084 0.00227 -0.00072 0.00225 -0.00074 -0.00062 -0.00061 -0.00058 -0.00072 -0.00071 -0.00068 -0.00057 -0.00056 -0.00053 0.00022 -0.00010 0.00033 0.00001 -0.00003 0.00014 -0.00017 0.00000 -0.00026 -0.00027 0.00013 0.00013 0.00020 0.00014 0.00003 -0.00003 -0.00011 -0.00007 -0.00010 -0.00007 -0.00005 -0.00009 0.00000 -0.00003 2.36841 2.67898 2.64832 1.92825 2.25114 2.25111 2.87248 2.94957 2.97259 2.09108 2.68713 2.65062 2.65595 2.80258 2.80143 2.09741 2.68248 2.07212 2.67869 2.06877 2.67361 2.06830 2.06982 1.96458 2.18648 2.13129 1.80756 1.98613 1.95867 1.95705 1.88840 1.86544 1.89462 2.29257 2.09590 1.90379 2.25179 2.12760 2.20865 2.22055 1.85398 1.95214 1.96765 1.86404 1.94118 1.86869 1.86331 2.07491 2.11432 2.09395 2.05081 2.12472 2.10765 2.10055 2.09201 2.09063 2.11658 2.08019 2.08642 3.13367 3.18740 3.16385 3.11159 -0.00798 3.13789 -3.10628 0.03959 -3.12081 0.01840 -0.02094 3.11826 0.01661 -3.14010 2.14595 -1.01077 -2.01605 1.11042 3.11838 -0.02081 0.96974 -2.16944 -1.08321 2.06079 -1.07739 3.00283 0.96174 0.96700 -1.23597 3.00613 3.03359 0.83062 -1.21046 -0.00655 3.13113 -3.13502 0.00265 -3.13009 0.00706 -0.00507 3.13208 3.13859 -0.00639 0.00176 3.13996 0.00315 -3.13870 -3.13405 0.00728 -0.00371 3.13739 3.14124 -0.00085 0.00130 -3.13979 -3.14003 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000017 0.002602 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.634220e-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 1 2 2 2 3 4 5 5 5 5 6 6 7 9 9 9 10 10 11 11 12 12 13 8 7 8 18 14 15 6 8 9 16 7 10 11 14 15 17 12 19 13 20 13 21 22 1.2533 1.4176 1.4014 1.0204 1.1912 1.1912 1.52 1.5609 1.573 1.1066 1.422 1.4026 1.4055 1.4831 1.4825 1.1099 1.4195 1.0965 1.4175 1.0947 1.4148 1.0945 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 6 6 6 8 8 9 5 5 7 2 2 6 1 1 2 5 5 5 14 14 15 6 6 12 7 7 13 10 10 13 11 11 12 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 18 18 8 9 16 9 16 16 7 10 10 6 11 11 2 5 5 14 15 17 15 17 17 12 19 19 13 20 20 13 21 21 12 22 22 112.5623 125.2792 122.1107 103.5654 113.7998 112.223 112.1365 108.187 106.8834 108.5537 131.3535 120.0875 109.0794 129.0194 121.9008 126.5439 127.2293 106.2259 111.8508 112.7382 106.8038 111.221 107.065 106.7599 118.884 121.1411 119.9744 117.5032 121.7375 120.759 120.3519 119.8635 119.7846 121.2719 119.1851 119.543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 3 4 3 14 15 14 9 9 9 2 1 2 -1 -1 -2 179.5387 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 182.5866 181.2154 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 8 8 18 18 7 7 18 18 8 8 9 9 16 16 6 6 9 9 16 16 6 6 6 8 8 8 16 16 16 5 5 10 10 5 5 7 7 2 2 6 6 6 6 19 19 7 7 20 20 10 10 21 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 11 6 11 1 5 1 5 7 10 7 10 7 10 1 2 1 2 1 2 14 15 17 14 15 17 14 15 17 2 11 2 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -0.4099 179.815 -177.9304 2.2944 -178.6987 0.9945 -1.0883 178.6049 0.9303 -179.9287 122.9408 -57.9182 -115.52 63.621 178.5461 -1.1442 55.4318 -124.2586 -62.1924 118.1172 -61.6945 172.0844 55.1371 55.446 -70.7752 172.2776 173.8445 47.6234 -69.3238 -0.388 179.4063 -179.6427 0.1515 -179.3393 0.3962 -0.2805 179.455 179.843 -0.3509 0.0932 179.8993 0.1694 -179.8424 -179.5692 0.4189 -0.2063 179.7632 179.9855 -0.0449 0.0778 -179.8916 -179.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 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0.39115 -0.16751 -0.97312 -0.14897 0.16951 -0.41343 -0.18488 -0.22040 -0.31088 -0.18019 0.11530 -0.31953 0.07102 0.12380 -0.67265 -0.69967 -0.45331 0.31600 0.57560 -0.03287 -0.38046 0.54156 0.19016 -1.55796 -2.63256 -1.15591 2.03194 -0.39169 -1.07261 0.45865 -0.26478 -0.85806 2.86319 -0.24125 -0.23438 -0.09297 0.01028 -0.07484 -0.07846 -0.04627 0.04642 0.01474 0.00413 0.05324 -0.06675 -0.02045 -0.05236 0.00096 -0.06540 -0.02048 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13244 0.85920 0.97598 0.82641 1.14469 1.16017 1.10739 0.25200 0.32184 0.36131 1.15915 0.83107 0.82548 0.74298 0.97385 1.03607 1.10757 0.11928 0.25711 0.38565 1.16040 0.82958 0.95350 0.73764 0.81804 0.82543 1.08818 0.19732 0.19674 0.14323 1.16040 0.82958 0.95415 0.73516 1.06390 0.83043 0.83657 0.14393 0.19474 0.19034 1.17425 0.81396 0.71843 0.68667 0.87916 0.84951 0.92524 0.00827 0.05758 0.26689 1.17427 0.81392 0.74689 0.39610 0.88134 0.90162 0.84873 -0.13709 -0.01892 0.07991 1.17437 0.81391 0.76497 0.32730 0.91222 0.83326 0.83745 -0.10195 0.06297 0.11836 1.17451 0.81399 0.79062 0.24746 0.84687 0.86918 0.78569 0.10151 0.15009 0.14779 1.17424 0.81408 0.72926 0.61595 0.87066 0.94106 0.86284 0.01456 0.09076 0.01484 1.17434 0.81403 0.75101 0.54203 0.92214 0.89248 0.82395 0.08862 0.17109 0.22444 1.17429 0.81411 0.74736 0.51889 0.90322 0.90306 0.84534 0.05234 0.16460 0.22384 1.17436 0.81416 0.75265 0.51622 0.91048 0.89442 0.82321 0.04690 0.14973 0.17230 1.17440 0.81413 0.75777 0.52522 0.93842 0.86858 0.80609 0.13178 0.03206 0.14884 1.17453 0.81374 0.77618 0.30590 0.81001 0.81121 0.94322 0.20887 0.20874 0.10984 1.17452 0.81375 0.77603 0.30377 0.93355 0.81246 0.81948 0.12865 0.20626 0.21368 0.49847 0.20158 0.48849 0.21814 0.49018 0.18404 0.51911 0.23891 0.51674 0.23423 0.51767 0.24634 0.51676 0.24758 -6.6068 0.7293 2.1580 6.9884 -98.9901 -80.4911 -90.5157 6.0675 2.5225 9.9481 -8.9912 9.5078 -0.5167 6.0675 2.5225 9.9481 -122.8062 1.1429 20.6512 -20.3249 8.6383 -27.0025 -7.5517 -15.6127 0.9024 -10.1619 -2748.8558 -752.7382 -568.6806 -58.5343 -65.3204 23.7625 18.6891 34.6867 5.4757 -555.5497 -550.1047 -206.1348 13.5926 14.3671 -20.9981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:12,13,10,11,14,15,9,6,7,5,8,3,4,2,1/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,11.3,12.1,13.1,15.1/rA:22O1NN1N1CC3C3C3CC3C3C3C3C2C2HHHHHHH/rB:;;;;s5;s2s6;s1s2s5;s5;s6;s7;s10;s11s12;s3s9;s4s9;s5;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372013 0.000000 4.205723 4.106147 0.000000 3.706358 5.385650 4.447184 0.000000 2.524687 2.371228 3.566007 3.595207 0.000000 3.645049 2.312924 3.850593 5.020006 1.520044 0.000000 3.550805 1.417642 4.167970 5.877949 2.389163 1.421981 0.000000 1.253296 1.401435 3.759402 4.034138 1.560851 2.420699 2.344845 0.000000 3.153983 3.552317 2.674152 2.672745 1.572995 2.591255 3.577238 2.600171 0.000000 5.013102 3.635996 4.496837 5.810253 2.663695 1.402640 2.447291 3.810274 3.326585 0.000000 4.866573 2.548308 5.033278 7.245829 3.735353 2.471768 1.405468 3.709502 4.828577 2.867950 0.000000 6.020090 4.202296 5.299056 7.189896 3.904764 2.430203 2.801218 4.770223 4.634766 1.419500 2.468415 0.000000 5.953040 3.779056 5.525770 7.800079 4.309158 2.811957 2.413432 4.723248 5.239801 2.458926 1.417494 1.414811 0.000000 3.527760 3.638932 1.191242 3.508892 2.531866 3.084196 3.693211 3.014737 1.483070 3.804298 4.772590 4.848456 5.247504 0.000000 3.178110 4.445973 3.505807 1.191227 2.544532 3.896758 4.794866 3.183307 1.482457 4.685113 6.133681 6.043823 6.646286 2.447203 0.000000 2.867350 3.086949 4.563444 3.498038 1.106567 2.192568 3.126264 2.176908 2.170217 3.067472 4.407542 4.355918 4.883898 3.449489 2.669629 0.000000 4.197684 4.321155 3.177347 3.154729 2.171552 2.767706 4.014838 3.524789 1.109903 3.010619 5.112352 4.350307 5.223852 2.097016 2.092485 2.522483 0.000000 2.693923 1.020381 4.653199 6.090825 3.353666 3.293473 2.172973 2.127310 4.451295 4.559275 2.903657 4.948304 4.281008 4.370453 5.233525 4.018358 5.284067 0.000000 5.490750 4.494592 4.768220 5.575757 2.980894 2.181859 3.449660 4.386398 3.289887 1.096515 3.964395 2.184633 3.450587 3.969141 4.519978 3.159716 2.637987 5.470576 0.000000 5.245310 2.878909 5.625479 8.002796 4.575311 3.469901 2.189183 4.223957 5.688254 3.962686 1.094743 3.460691 2.189751 5.505512 6.926932 5.255107 6.083713 2.842415 5.059113 0.000000 7.056772 5.295691 6.048483 7.925235 4.827325 3.423586 3.895651 5.814280 5.406471 2.181771 3.454163 1.094496 2.176700 5.630219 6.797475 5.187949 4.938371 6.038098 2.512331 4.357323 0.000000 6.957892 4.700826 6.397198 8.887911 5.402682 3.907203 3.408225 5.748297 6.308572 3.447236 2.173282 2.174756 1.095302 6.230992 7.728724 5.962817 6.258626 5.059933 4.349056 2.511529 2.498562 0.000000 1.1106675 0.4465310 0.3993366 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5094 LenP2D= 17969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.62D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -661.686409573045 -661.493832688685 0.192576884360 -661.880544989769 -0.386712301084 -661.924511008725 -0.043966018956 -661.938024989622 -0.013513980897 -661.939781323694 -0.001756334072 -661.939901488409 -0.000120164715 -661.939910678203 -0.000009189794 -661.939913432836 -0.000002754633 -661.939868738130 0.000044694706 -661.939868642344 0.000000095786 -661.939868906884 -0.000000264540 -661.939868939820 -0.000000032936 -661.939868968718 -0.000000028898 -661.939868970409 -0.000000001691 -661.939868970561 -0.000000000152 -661.939868970601 -0.000000000040 -661.939868971 17 6.593860436306e+02 -3.309442435769e+03 1.104019394825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59930095e+00 2.86913281e-01 8.49028549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.067995614 -0.037056088 -0.005812565 -0.003549480 0.023077457 0.012249206 -0.007171846 0.011018682 -0.085482561 0.082187792 -0.012990003 0.024874525 -0.010013754 -0.007827197 0.012464386 0.000552454 -0.013802981 -0.008454676 0.015783426 -0.002759009 0.002997672 -0.062742328 0.020322852 -0.001062898 -0.000923979 0.015498294 0.011019788 -0.000394255 0.006334821 0.003234172 -0.002753430 -0.003754290 -0.003018754 -0.004969377 0.011555779 0.006044770 -0.011314277 -0.001980122 -0.004277789 0.004746395 -0.007311064 0.075477760 -0.070927381 0.014448563 -0.021432814 0.001579122 0.002549543 -0.008963382 0.005280094 -0.013532480 -0.006853809 0.002520772 -0.007083993 -0.003864734 0.002001461 0.004108489 0.003341776 -0.002520981 -0.004120702 -0.003193699 -0.002713501 0.002719683 0.001086780 -0.002652540 0.000583767 -0.000373154 0.085482561 0.024529577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.953446491033 -661.953476841160 -0.000030350127 -661.953476884183 -0.000000043023 -661.953477054121 -0.000000169938 -661.953477428997 -0.000000374875 -661.953477436837 -0.000000007840 -661.953477437568 -0.000000000731 -661.953477437658 -0.000000000090 -661.953477437668 -0.000000000010 -661.953477438 9 6.586507540365e+02 -3.288732101130e+03 1.094118741212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.770682 -14.068910 -14.044041 -14.039031 -10.036029 -10.024260 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0.591802 0.596734 0.600413 0.624767 0.627773 0.638169 0.646100 0.679345 0.694328 0.721281 0.735067 0.776724 0.785993 0.806726 0.809228 0.826069 0.856340 0.876063 0.888552 0.900969 0.932507 0.962700 0.971689 0.988620 1.017677 1.030302 1.094208 1.115107 1.169770 1.174759 1.252177 1.263322 1.309381 1.314541 1.401117 1.430250 1.458125 1.695285 22.256596 22.402786 22.450216 22.503829 22.553937 22.567212 22.593939 22.615412 22.641553 22.667394 22.754071 31.455138 31.463498 31.484406 41.538889 29.116903 22.043943 22.047748 22.047811 15.956845 15.958019 15.954369 15.948896 15.955815 15.949016 15.953096 15.954979 15.955012 15.956425 15.956146 2.448690 2.046814 2.115763 2.261645 1.639259 1.585990 1.613325 1.708590 1.682563 1.423475 1.607162 1.622275 1.525383 1.282789 1.260698 1.295416 1.283778 1.511035 1.612727 1.294100 1.405902 1.348527 2.194768 1.273286 1.437423 1.484729 1.704530 1.655480 1.632484 1.710419 1.645042 1.542201 1.545782 1.180735 2.365410 1.622161 1.746041 1.562316 1.793710 1.723004 1.751914 1.901047 1.977019 1.647316 1.469225 1.333712 1.632479 1.502338 1.454481 1.493611 1.347865 1.303722 1.484088 1.429320 1.797968 1.649418 1.727519 1.776057 1.465439 1.719735 1.643960 1.721775 1.283438 1.432375 1.515450 1.415224 1.454440 1.541768 1.622695 1.682687 1.864546 1.799196 1.543323 1.452174 1.820852 1.626969 1.711642 2.059140 1.756414 1.889920 1.736469 1.843360 1.918261 1.654053 1.977328 1.561697 2.390850 1.546600 2.270835 1.701968 1.696304 2.025702 1.961307 2.156059 2.109928 2.008694 2.327682 3.006377 2.163325 2.001654 1.943904 2.054071 1.967372 2.757643 2.102352 2.469451 2.713970 3.305279 2.883269 3.118117 2.706053 2.882447 3.026344 3.577779 3.052934 2.992862 2.948751 2.962432 2.932643 3.115709 2.980800 3.245034 2.921946 2.722923 2.822225 2.616503 3.109927 2.743033 3.823334 3.774777 3.148832 3.102869 3.689135 5.183894 57.412151 57.414773 57.403153 57.408668 57.407198 57.406657 57.399538 57.394914 57.394971 57.391250 57.382847 80.063618 80.061046 80.069114 105.842871 6.586507540365D+02 PT1360.200S 2018-02-14T09:41:27.000+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 O N N N C C C C C C C C C C C H H H H H H H -0.141432 -0.438218 0.049945 0.060803 -0.379959 0.313224 0.257140 0.072292 -0.128253 -0.404132 -0.347068 -0.254426 -0.197285 -0.162241 -0.182164 0.299956 0.293367 0.325779 0.241984 0.249035 0.235997 0.235656 0.00000 -10.02426 -9.98177 -9.97796 -9.97516 -9.97378 -9.94726 -9.94032 -9.93764 -9.93596 -9.93036 -0.98551 -0.90975 -0.86992 -0.85716 -0.80680 -0.79101 -0.72815 -0.70195 -0.67129 -0.59821 -0.58095 -0.56187 -0.54914 -0.51361 -0.49917 -0.46676 -0.45834 -0.43256 -0.42467 -0.41944 -0.40535 -0.38370 -0.37426 -0.35545 -0.35185 -0.33911 -0.33434 -0.32817 -0.32553 -0.31780 -0.31182 -0.30914 -0.29745 -0.25606 -0.23636 -0.22022 -0.08444 -0.06826 -0.05985 -0.04412 -0.03862 -0.02307 -0.01545 0.03973 0.04411 0.06296 0.07198 0.09025 0.09851 0.10342 0.10519 0.11761 0.13218 0.13730 0.15348 0.16582 0.17541 0.18914 0.19776 0.20619 0.22088 0.23491 0.23879 0.24943 0.26069 0.26990 0.28289 0.28746 0.30221 0.31267 0.31820 0.32699 0.32918 0.33772 0.34230 0.34619 0.36915 0.37594 0.38158 0.38603 0.38790 0.39699 0.40847 0.42449 0.43754 0.44116 0.45252 0.45988 0.47280 0.47645 0.49458 0.49717 0.51114 0.52186 0.54554 0.58198 0.59180 0.59673 0.60041 0.62477 0.62777 0.63817 0.64610 0.67935 0.69433 0.72128 0.73507 0.77672 0.78599 0.80673 0.80923 0.82607 0.85634 0.87606 0.88855 0.90097 0.93251 0.96270 0.97169 0.98862 1.01768 1.03030 1.09421 1.11511 1.16977 1.17476 1.25218 1.26332 1.30938 1.31454 1.40112 1.43025 1.45812 1.69528 22.25660 22.40279 22.45022 22.50383 22.55394 22.56721 22.59394 22.61541 22.64155 22.66739 22.75407 31.45514 31.46350 31.48441 41.53889 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 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 -18.77068 -14.06891 -14.04404 -14.03903 -10.03603 -10.02426 -9.98177 -9.97796 -9.97516 -9.97378 -9.94726 -9.94032 -9.93764 -9.93596 -9.93036 -0.98551 -0.90975 -0.86992 -0.85716 -0.80680 -0.79101 -0.72815 -0.70195 -0.67129 -0.59821 -0.58095 -0.56187 -0.54914 -0.51361 -0.49917 -0.46676 -0.45834 -0.43256 -0.42467 -0.41944 -0.40535 -0.38370 -0.37426 -0.35545 -0.35185 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13254 0.85912 0.97937 0.85126 1.10311 1.15800 1.10971 0.26362 0.34888 0.37832 1.15915 0.83108 0.82670 0.73746 0.97698 1.03817 1.10586 0.10201 0.25569 0.38287 1.16050 0.82954 0.96009 0.76199 0.81232 0.82367 1.05544 0.21223 0.21163 0.15367 1.16050 0.82954 0.96089 0.76041 1.03863 0.82406 0.82719 0.15365 0.21062 0.20568 1.17429 0.81395 0.72034 0.68661 0.86759 0.84290 0.92927 0.00827 0.06375 0.25760 1.17429 0.81396 0.74605 0.41730 0.87651 0.89859 0.84577 -0.12918 -0.02275 0.07909 1.17437 0.81392 0.76466 0.33197 0.90783 0.83433 0.83951 -0.10467 0.05956 0.11749 1.17455 0.81404 0.78923 0.26612 0.84143 0.85672 0.77864 0.09149 0.15707 0.15971 1.17427 0.81408 0.73069 0.61806 0.86046 0.94130 0.85843 0.01555 0.08766 0.02040 1.17437 0.81405 0.75078 0.55877 0.91349 0.88745 0.81650 0.08439 0.16752 0.22683 1.17433 0.81414 0.74728 0.53099 0.89422 0.89972 0.83821 0.05039 0.16083 0.22508 1.17439 0.81418 0.75328 0.52786 0.90445 0.89030 0.81405 0.04754 0.14693 0.17681 1.17443 0.81415 0.75796 0.53603 0.93414 0.86339 0.79822 0.12970 0.03209 0.15590 1.17460 0.81380 0.78151 0.33058 0.79477 0.79599 0.92630 0.21338 0.21319 0.09860 1.17459 0.81381 0.78094 0.32544 0.91909 0.79579 0.80388 0.11505 0.21028 0.21574 0.50442 0.19573 0.49916 0.20697 0.48566 0.18220 0.51514 0.24721 0.51279 0.24257 0.51466 0.25036 0.51464 0.25087 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 O N N N C C C C C C C C C C C H H H H H H H -0.183933 -0.415967 0.018935 0.028831 -0.364551 0.300395 0.261020 0.070989 -0.120909 -0.394156 -0.335176 -0.249775 -0.196018 -0.142714 -0.154607 0.299856 0.293878 0.332133 0.237652 0.244641 0.234978 0.234496 0.00000 -2.77428519e+00 2.63104061e-01 8.72683374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0515 0.6687 2.2181 7.4224 -99.2630 -81.1518 -90.9316 6.4210 2.5591 10.4234 -8.8142 9.2970 -0.4828 6.4210 2.5591 10.4234 -132.6735 -0.7844 20.3113 -23.6223 10.2789 -27.3408 -7.3498 -16.3965 2.2560 -10.3497 -2838.4157 -776.7109 -570.3138 -58.4106 -71.1867 26.4324 28.2436 28.9912 13.4982 -573.2785 -565.5025 -213.5401 16.6135 14.0932 -20.3240 0 -661.9534774 9.865E-9 5.227E-5 -6.5531653,6.9121291,-0.3589638,4.7738888,1.9026328,7.7495774 C01 [X(C11H7N3O1)] -2.7742852 0.2631041 0.8726834 @ -0.000024474 -0.000055939 0.000107890 -0.000003372 -0.000055472 0.000076638 -0.000010327 0.000016793 -0.000006521 0.000011222 0.000026160 0.000017297 -0.000037132 -0.000105959 0.000121432 0.000001913 -0.000004620 -0.000021080 -0.000013907 0.000033176 0.000002165 0.000089851 0.000165339 -0.000280755 0.000030189 0.000042790 -0.000030039 0.000000066 -0.000008932 0.000013854 0.000003689 -0.000012511 -0.000001294 -0.000008636 -0.000009645 -0.000006880 -0.000003977 0.000010688 0.000001566 0.000018251 -0.000029914 0.000013369 -0.000021732 -0.000045201 -0.000035664 -0.000000284 0.000028765 0.000006711 -0.000015548 0.000005206 0.000011369 -0.000010054 0.000005644 0.000005702 -0.000002957 -0.000003223 -0.000000517 0.000001157 -0.000000140 0.000002482 -0.000002736 -0.000002064 0.000000039 -0.000001201 -0.000000942 0.000002236 190.13719999999995 AuxInfo=1/0/N:12,13,10,11,14,15,9,6,7,5,8,3,4,2,1/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,11.3,12.1,13.1,15.1/rA:22O1NN1N1CC3C3C3CC3C3C3C3C2C2HHHHHHH/rB:;;;;s5;s2s6;s1s2s5;s5;s6;s7;s10;s11s12;s3s9;s4s9;s5;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000254370 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:12,13,10,11,14,15,9,6,7,5,8,3,4,2,1/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,11.3,12.1,13.1,15.1/rA:22O1NN1N1CC3C3C3CC3C3C3C3C2C2HHHHHHH/rB:;;;;s5;s2s6;s1s2s5;s5;s6;s7;s10;s11s12;s3s9;s4s9;s5;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22254.inp" -scrdir="/scratch/" chk=000254370-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 000254370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000055 0.013308 0.003757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.981546e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.0091477459 164 388 164 51 51 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 22 22 22 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 0 190.13719999999995 AuxInfo=1/0/N:12,13,10,11,14,15,9,6,7,5,8,3,4,2,1/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,11.3,12.1,13.1,15.1/rA:22O1NN1N1CC3C3C3CC3C3C3C3C2C2HHHHHHH/rB:;;;;s5;s2s6;s1s2s5;s5;s6;s7;s10;s11s12;s3s9;s4s9;s5;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372013 0.000000 4.205723 4.106147 0.000000 3.706357 5.385650 4.447184 0.000000 2.524687 2.371228 3.566006 3.595206 0.000000 3.645049 2.312925 3.850593 5.020006 1.520044 0.000000 3.550805 1.417641 4.167970 5.877948 2.389163 1.421982 0.000000 1.253296 1.401435 3.759403 4.034138 1.560851 2.420700 2.344845 0.000000 3.153982 3.552316 2.674152 2.672745 1.572994 2.591255 3.577238 2.600171 0.000000 5.013103 3.635996 4.496837 5.810253 2.663695 1.402640 2.447291 3.810275 3.326585 0.000000 4.866573 2.548307 5.033277 7.245828 3.735352 2.471768 1.405467 3.709502 4.828576 2.867950 0.000000 6.020090 4.202296 5.299056 7.189896 3.904763 2.430202 2.801218 4.770223 4.634765 1.419500 2.468416 0.000000 5.953040 3.779056 5.525769 7.800078 4.309158 2.811957 2.413432 4.723247 5.239800 2.458926 1.417494 1.414811 0.000000 3.527759 3.638931 1.191242 3.508892 2.531866 3.084196 3.693211 3.014737 1.483070 3.804298 4.772589 4.848456 5.247503 0.000000 3.178109 4.445973 3.505808 1.191227 2.544532 3.896758 4.794866 3.183307 1.482457 4.685114 6.133680 6.043824 6.646286 2.447203 0.000000 2.867349 3.086949 4.563444 3.498037 1.106568 2.192568 3.126264 2.176907 2.170217 3.067472 4.407541 4.355918 4.883898 3.449489 2.669629 0.000000 4.197683 4.321154 3.177346 3.154729 2.171552 2.767706 4.014838 3.524790 1.109903 3.010619 5.112351 4.350307 5.223852 2.097015 2.092486 2.522483 0.000000 2.693924 1.020381 4.653200 6.090825 3.353666 3.293474 2.172972 2.127310 4.451294 4.559275 2.903656 4.948305 4.281008 4.370452 5.233524 4.018357 5.284066 0.000000 5.490750 4.494592 4.768220 5.575757 2.980894 2.181858 3.449661 4.386398 3.289887 1.096515 3.964395 2.184633 3.450587 3.969141 4.519978 3.159716 2.637987 5.470577 0.000000 5.245311 2.878909 5.625479 8.002795 4.575311 3.469902 2.189183 4.223958 5.688254 3.962686 1.094744 3.460692 2.189752 5.505512 6.926933 5.255107 6.083713 2.842415 5.059114 0.000000 7.056772 5.295690 6.048483 7.925235 4.827325 3.423585 3.895651 5.814280 5.406471 2.181770 3.454163 1.094495 2.176700 5.630219 6.797475 5.187948 4.938370 6.038097 2.512331 4.357323 0.000000 6.957892 4.700825 6.397198 8.887910 5.402681 3.907203 3.408224 5.748296 6.308572 3.447236 2.173282 2.174756 1.095302 6.230991 7.728723 5.962817 6.258625 5.059932 4.349056 2.511529 2.498562 0.000000 C11H7N3O 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 0 190.13719999999995 AuxInfo=1/0/N:12,13,10,11,14,15,9,6,7,5,8,3,4,2,1/E:(5,6)(12,13)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,11.3,12.1,13.1,15.1/rA:22O1NN1N1CC3C3C3CC3C3C3C3C2C2HHHHHHH/rB:;;;;s5;s2s6;s1s2s5;s5;s6;s7;s10;s11s12;s3s9;s4s9;s5;s9;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1106675 0.4465310 0.3993366 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= 5460 NPrTT= 28777 LenC2= 5094 LenP2D= 17969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.62D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -661.707654815954 -661.438718758670 0.268936057284 -661.788153809814 -0.349435051144 -661.947439610175 -0.159285800361 -661.945783541280 0.001656068895 -661.942911252104 0.002872289177 -661.953231490074 -0.010320237971 -661.953434310202 -0.000202820127 -661.953438895170 -0.000004584969 -661.953435039121 0.000003856050 -661.953431409996 0.000003629125 -661.953435405616 -0.000003995620 -661.953435454031 -0.000000048415 -661.953435499539 -0.000000045508 -661.953435508595 -0.000000009056 -661.953435508760 -0.000000000165 -661.953435508778 -0.000000000018 -661.953435508781 -0.000000000003 -661.953435509 18 6.586509933957e+02 -3.288732592507e+03 1.094119015856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.35D-15 1.45D-09 XBig12= 3.61D+02 1.17D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.35D-15 1.45D-09 XBig12= 1.60D+02 2.35D+00. 66 vectors produced by pass 2 Test12= 8.35D-15 1.45D-09 XBig12= 9.35D-01 9.20D-02. 66 vectors produced by pass 3 Test12= 8.35D-15 1.45D-09 XBig12= 1.50D-03 5.31D-03. 56 vectors produced by pass 4 Test12= 8.35D-15 1.45D-09 XBig12= 6.82D-07 6.52D-05. 14 vectors produced by pass 5 Test12= 8.35D-15 1.45D-09 XBig12= 5.70D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 8.35D-15 1.45D-09 XBig12= 7.52D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.478 13.806 115.911 -15.318 12.264 89.542 341.933 44.087 230.337 -47.924 37.607 175.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982.800S 2018-02-14T09:45:41.000+01:00 -18.77067 -14.06890 -14.04404 -14.03903 -10.03602 -10.02426 -9.98175 -9.97796 -9.97516 -9.97377 -9.94725 -9.94032 -9.93763 -9.93596 -9.93035 -0.98550 -0.90974 -0.86993 -0.85716 -0.80679 -0.79100 -0.72815 -0.70195 -0.67129 -0.59821 -0.58094 -0.56187 -0.54914 -0.51360 -0.49917 -0.46676 -0.45834 -0.43256 -0.42466 -0.41944 -0.40534 -0.38369 -0.37425 -0.35545 -0.35185 -0.33911 -0.33434 -0.32817 -0.32553 -0.31779 -0.31182 -0.30914 -0.29744 -0.25606 -0.23635 -0.22022 -0.08444 -0.06826 -0.05985 -0.04412 -0.03862 -0.02307 -0.01545 0.03974 0.04412 0.06297 0.07199 0.09026 0.09853 0.10342 0.10522 0.11762 0.13219 0.13731 0.15350 0.16582 0.17542 0.18916 0.19776 0.20624 0.22090 0.23490 0.23885 0.24943 0.26069 0.26992 0.28293 0.28747 0.30220 0.31269 0.31820 0.32700 0.32921 0.33775 0.34231 0.34620 0.36914 0.37596 0.38163 0.38603 0.38791 0.39702 0.40848 0.42446 0.43755 0.44115 0.45251 0.45988 0.47285 0.47645 0.49456 0.49717 0.51114 0.52186 0.54553 0.58196 0.59180 0.59672 0.60042 0.62480 0.62782 0.63817 0.64610 0.67936 0.69429 0.72129 0.73506 0.77674 0.78603 0.80673 0.80925 0.82607 0.85635 0.87608 0.88856 0.90098 0.93253 0.96271 0.97170 0.98861 1.01770 1.03031 1.09422 1.11511 1.16982 1.17477 1.25220 1.26334 1.30939 1.31453 1.40108 1.43025 1.45816 1.69526 22.25660 22.40279 22.45022 22.50384 22.55394 22.56721 22.59394 22.61541 22.64156 22.66740 22.75408 31.45514 31.46350 31.48441 41.53890 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 O N N N C C C C C C C C C C C H H H H H H H -0.183951 -0.416047 0.018903 0.028806 -0.364536 0.300565 0.261250 0.070993 -0.121084 -0.394323 -0.335247 -0.249807 -0.196024 -0.142665 -0.154542 0.299866 0.293897 0.332130 0.237685 0.244650 0.234995 0.234487 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 O N N N C C C C C C C C C C C -0.183951 -0.083917 0.018903 0.028806 -0.064670 0.300565 0.261250 0.070993 0.172812 -0.156638 -0.090596 -0.014812 0.038463 -0.142665 -0.154542 0.00000 -2.76641616e+00 -4.57800681e-01 -8.15137710e-01 1.76478242e+02 1.38057933e+01 1.15911086e+02 -1.53184941e+01 1.22641611e+01 8.95421335e+01 -10.7877 -6.4495 -4.1858 -0.0002 0.0006 0.0008 37.7102 53.7660 87.2664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6987 53.7576 87.2631 104.0707 129.5223 163.5212 215.9469 262.2655 285.0574 335.5796 360.9719 431.6893 443.5772 479.2532 500.6718 528.7994 560.3048 564.2081 614.1580 643.0381 662.1690 723.9023 736.0350 760.2653 800.8401 839.6579 867.3427 879.8708 908.1619 939.5033 982.9197 1009.9709 1020.3033 1046.8977 1098.8766 1158.7133 1172.8442 1181.5173 1204.0009 1236.7858 1239.1652 1259.1004 1288.8779 1304.8172 1342.7794 1416.3514 1463.3436 1478.1839 1610.4395 1632.3276 1677.0664 2210.9097 2212.1883 2984.7861 3019.8305 3126.5000 3140.6283 3155.8860 3172.4072 3579.3628 9.9219 6.0036 7.0574 12.2532 10.6128 6.8880 7.0088 6.7765 5.4206 5.7716 7.9710 3.3599 9.6068 8.8064 4.2040 4.5025 10.4674 2.6722 6.7444 1.6058 6.0954 2.9453 5.0517 1.5051 4.3538 3.4440 1.6424 4.5132 4.5609 1.4164 1.3235 3.3454 2.1148 5.0359 2.0916 1.4597 1.1374 1.5307 1.4868 2.8794 1.7191 1.3655 2.0965 1.5309 1.9984 3.5507 2.8276 3.1360 6.7731 7.2457 10.0075 12.5473 12.6000 1.0807 1.0836 1.0893 1.0881 1.0942 1.1002 1.0797 0.0083 0.0102 0.0317 0.0782 0.1049 0.1085 0.1926 0.2746 0.2595 0.3829 0.6119 0.3689 1.1137 1.1917 0.6209 0.7418 1.9361 0.5012 1.4988 0.3912 1.5747 0.9094 1.6124 0.5126 1.6452 1.4306 0.7280 2.0586 2.2163 0.7366 0.7534 2.0106 1.2971 3.2519 1.4881 1.1547 0.9219 1.2590 1.2699 2.5950 1.5553 1.2754 2.0520 1.5357 2.1230 4.1967 3.5675 4.0372 10.3496 11.3748 16.5834 36.1362 36.3298 5.6728 5.8223 6.2735 6.3232 6.4208 6.5239 8.1503 0.6233 1.5267 1.1646 1.1037 4.7017 0.3282 1.8399 6.2540 6.7631 1.1881 0.1557 9.0868 0.2428 3.2878 7.7552 13.9643 1.0724 12.0603 1.9041 111.7759 13.6699 11.7104 0.6218 90.0045 2.2127 5.7215 2.6101 4.7244 7.4995 2.1469 0.1977 6.4055 4.9503 8.5537 21.3595 31.1943 1.5192 17.4023 49.6131 30.8280 6.5058 10.6623 9.7859 13.0596 27.9696 2.0770 41.4462 69.9861 2.1983 93.5281 390.4435 0.2435 0.7827 0.1499 1.6037 6.5052 4.6954 16.2510 16.6130 53.2643 8 7 7 7 6 6 6 6 6 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