Gaussian 09 GINC-KIMIK2031 CBGUSER 000201488 EM64L-G09RevD.01 3-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 212.18419999999992 0 1 AuxInfo=1/0/N:11,14,12,9,8,15,6,10,7,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:25SOO1NN1C3C3C3C3C3CC3C3CC2HHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s6;s9s10;s2s3s4;s4;s1s5;s8;s9;s11;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28917.inp" -scrdir="/scratch/" chk=000201488.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201488 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 11 12 14 14 14 10 15 7 13 13 13 14 22 15 7 8 11 9 10 16 12 17 12 18 19 20 21 23 24 25 1.7612 1.6969 1.4 1.4094 1.2064 1.3904 1.4801 1.0207 1.1543 1.4106 1.4032 1.4874 1.4005 1.3969 1.0929 1.396 1.0892 1.397 1.0974 1.1073 1.1 1.0918 1.1082 1.1045 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 13 13 14 7 7 8 2 2 6 6 6 10 7 7 12 1 1 8 6 6 6 18 18 19 9 9 10 2 2 3 4 4 4 23 23 24 1 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 13 14 22 22 8 11 11 6 9 9 10 16 16 12 17 17 8 12 12 18 19 20 19 20 20 10 21 21 3 4 4 23 24 25 24 25 25 102.2443 119.8373 118.1591 118.6796 116.3997 117.0012 121.7711 121.2258 122.3882 114.1715 123.1946 120.0901 119.4541 120.4558 118.6513 119.8813 121.4672 118.8051 119.0112 122.0823 112.944 110.3598 111.8767 107.083 107.2517 107.0214 118.9761 119.9581 121.0651 124.0687 106.3308 129.5203 110.6474 108.7869 112.5965 107.6847 107.9591 109.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 1 1 15 15 5 5 3 3 -1 -2 183.285 estimate D2E/DX2|estimate D2E/DX2 179.5272 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 15 15 13 13 7 7 14 14 22 22 13 13 13 22 22 22 8 8 11 11 7 7 11 11 7 7 7 8 8 8 2 2 6 6 6 6 16 16 7 7 17 17 1 1 8 8 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 8 12 6 9 3 4 2 3 2 3 23 24 25 23 24 25 2 9 2 9 10 16 10 16 18 19 20 18 19 20 12 17 12 17 1 12 1 12 10 21 10 21 9 21 9 21 -93.5631 90.0209 60.8471 -124.6818 9.6944 -167.3195 -160.6967 22.5101 -10.5097 172.6971 -30.1427 -148.2473 90.7697 178.9982 60.8936 -60.0894 173.9403 -0.0301 -6.5559 179.4738 -0.5501 179.4912 179.9433 -0.0154 166.6159 -73.5597 45.4837 -13.9011 105.9233 -135.0333 -173.9399 5.8982 0.4806 -179.6813 -175.6013 0.6993 4.357 -179.3424 -0.3423 179.9634 179.8223 0.128 176.0581 -4.251 -0.2351 179.4557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5796 LenP2D= 19193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.47D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00091 0.00568 0.00738 0.00953 0.01318 0.01679 0.01862 0.01947 0.02024 0.02039 0.02102 0.02114 0.02163 0.02565 0.03061 0.05206 0.06891 0.07227 0.07280 0.07391 0.07523 0.08954 0.15372 0.15516 0.15887 0.15900 0.15926 0.15999 0.16020 0.16205 0.16318 0.17007 0.18010 0.22294 0.22428 0.23964 0.24603 0.24696 0.25034 0.25284 0.26043 0.26850 0.27719 0.31931 0.33003 0.33044 0.33200 0.33506 0.33669 0.33856 0.34098 0.34492 0.34668 0.34959 0.35883 0.36747 0.42079 0.43166 0.44101 0.44446 0.44837 0.45943 0.46415 0.47886 0.49183 0.51805 0.94982 1.25204 RFO step: Lambda=-5.56173459D-08. 1 2 0.00058682 0.00000092 0.00000039 0.00000005 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 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 3.53101 3.28195 2.69633 2.71528 2.36465 2.59236 2.76988 1.92823 2.26625 2.68111 2.67917 2.86013 2.66090 2.65905 2.07026 2.66430 2.06698 2.66719 2.08306 2.08901 2.08833 2.06888 2.08132 2.08892 2.08876 1.77264 2.06813 2.13108 2.04788 2.10416 2.04790 2.12698 2.10831 2.11126 2.03773 2.13151 2.10377 2.07366 2.10574 2.09446 2.08111 2.10760 2.14913 2.01124 2.12281 1.93978 1.92482 1.94006 1.89229 1.89285 1.87199 2.06585 2.09652 2.12081 2.17511 1.87748 2.23059 1.88592 1.94094 1.94079 1.89686 1.89610 1.90220 3.18904 3.16197 0.08805 -3.05624 1.23020 -1.98845 0.01363 -3.13088 -3.13415 0.00440 -0.00511 3.13344 -0.00124 -2.08168 2.07819 -3.12989 1.07286 -1.05046 3.07076 0.01043 -0.06854 -3.12887 -0.00568 3.14112 3.13365 -0.00274 2.89052 -1.29351 0.78042 -0.24870 1.85045 -2.35880 -3.06936 0.06820 -0.00580 3.13177 3.13507 -0.00366 -0.01182 3.13263 -0.00374 3.13767 -3.14124 0.00017 -3.13051 0.01127 0.00843 -3.13297 -0.00007 0.00006 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00026 0.00020 -0.00001 0.00005 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00008 0.00000 -0.00006 0.00007 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00006 0.00006 -0.00006 0.00007 -0.00001 0.00004 0.00005 -0.00009 0.00000 0.00004 -0.00004 -0.00004 0.00010 -0.00006 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00002 0.00009 0.00002 -0.00006 -0.00003 0.00000 -0.00001 0.00006 0.00021 0.00046 0.00033 0.00027 0.00022 0.00020 0.00007 0.00015 0.00001 0.00013 0.00000 0.00115 0.00112 0.00116 0.00116 0.00113 0.00118 -0.00006 -0.00001 -0.00008 -0.00003 -0.00008 -0.00005 -0.00006 -0.00002 -0.00021 -0.00017 -0.00020 -0.00023 -0.00020 -0.00022 0.00014 0.00007 0.00009 0.00002 -0.00003 0.00010 -0.00007 0.00006 -0.00007 -0.00007 0.00000 -0.00001 0.00011 0.00011 -0.00002 -0.00002 -0.00017 0.00004 -0.00003 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00008 -0.00010 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00006 0.00013 -0.00007 0.00001 0.00002 0.00000 -0.00005 0.00000 0.00002 0.00007 -0.00004 -0.00003 -0.00002 -0.00003 0.00005 -0.00027 0.00008 0.00011 0.00003 0.00002 0.00003 -0.00003 0.00041 0.00169 0.00121 -0.00012 -0.00013 0.00006 -0.00017 0.00033 0.00009 0.00000 -0.00024 -0.00152 -0.00143 -0.00160 -0.00118 -0.00109 -0.00126 0.00030 0.00030 0.00004 0.00005 -0.00019 -0.00012 0.00007 0.00013 -0.00050 -0.00054 -0.00051 -0.00076 -0.00081 -0.00077 -0.00011 -0.00013 -0.00012 -0.00014 -0.00062 -0.00011 -0.00068 -0.00018 -0.00018 -0.00036 -0.00016 -0.00034 0.00077 0.00094 0.00030 0.00048 -0.00042 0.00025 -0.00004 0.00007 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00005 -0.00007 0.00003 -0.00003 0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00009 -0.00002 0.00010 -0.00009 0.00004 -0.00006 0.00002 -0.00007 0.00012 -0.00005 0.00006 0.00006 -0.00011 -0.00001 0.00005 -0.00004 -0.00010 0.00023 -0.00013 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00010 -0.00009 -0.00001 -0.00004 -0.00003 0.00007 -0.00018 0.00010 0.00005 -0.00001 0.00001 0.00002 0.00002 0.00062 0.00215 0.00154 0.00015 0.00010 0.00026 -0.00010 0.00047 0.00010 0.00013 -0.00024 -0.00038 -0.00031 -0.00044 -0.00002 0.00004 -0.00009 0.00024 0.00029 -0.00004 0.00001 -0.00027 -0.00017 0.00001 0.00011 -0.00070 -0.00072 -0.00070 -0.00100 -0.00101 -0.00099 0.00003 -0.00006 -0.00003 -0.00012 -0.00065 -0.00001 -0.00075 -0.00011 -0.00025 -0.00043 -0.00016 -0.00034 0.00087 0.00105 0.00028 0.00046 3.53058 3.28219 2.69629 2.71535 2.36465 2.59239 2.76988 1.92822 2.26623 2.68116 2.67909 2.86016 2.66087 2.65912 2.07028 2.66430 2.06697 2.66719 2.08306 2.08902 2.08832 2.06889 2.08127 2.08894 2.08878 1.77265 2.06804 2.13106 2.04798 2.10407 2.04793 2.12692 2.10833 2.11119 2.03784 2.13146 2.10383 2.07372 2.10562 2.09445 2.08117 2.10756 2.14902 2.01148 2.12268 1.93979 1.92485 1.94002 1.89226 1.89287 1.87201 2.06595 2.09643 2.12080 2.17507 1.87745 2.23066 1.88574 1.94104 1.94085 1.89685 1.89611 1.90221 3.18907 3.16259 0.09019 -3.05469 1.23036 -1.98836 0.01389 -3.13098 -3.13368 0.00450 -0.00498 3.13320 -0.00162 -2.08199 2.07775 -3.12991 1.07290 -1.05055 3.07100 0.01073 -0.06858 -3.12886 -0.00595 3.14095 3.13366 -0.00263 2.88982 -1.29423 0.77972 -0.24969 1.84944 -2.35980 -3.06933 0.06814 -0.00583 3.13165 3.13442 -0.00367 -0.01257 3.13252 -0.00399 3.13724 -3.14141 -0.00017 -3.12964 0.01232 0.00871 -3.13251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000015 0.003685 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.662337e-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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 11 12 14 14 14 10 15 7 13 13 13 14 22 15 7 8 11 9 10 16 12 17 12 18 19 20 21 23 24 25 1.8685 1.7367 1.4268 1.4369 1.2513 1.3718 1.4658 1.0204 1.1992 1.4188 1.4178 1.5135 1.4081 1.4071 1.0955 1.4099 1.0938 1.4114 1.1023 1.1055 1.1051 1.0948 1.1014 1.1054 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 7 13 13 14 7 7 8 2 2 6 6 6 10 7 7 12 1 1 8 6 6 6 18 18 19 9 9 10 2 2 3 4 4 4 23 23 24 1 2 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 13 14 22 22 8 11 11 6 9 9 10 16 16 12 17 17 8 12 12 18 19 20 19 20 20 10 21 21 3 4 4 23 24 25 24 25 25 101.5646 118.495 122.1017 117.3349 120.5595 117.3359 121.8669 120.7971 120.9664 116.7531 122.1266 120.5373 118.812 120.6499 120.0039 119.239 120.7567 123.1358 115.2358 121.6282 111.1412 110.2843 111.1573 108.4204 108.4524 107.2571 118.3646 120.1217 121.5136 124.6247 107.5716 127.8035 108.0551 111.2077 111.1991 108.6818 108.6385 108.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 1 15 5 3 -1 182.7187 -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 15 15 13 13 7 7 14 14 22 22 13 13 13 22 22 22 8 8 11 11 7 7 11 11 7 7 7 8 8 8 2 2 6 6 6 6 16 16 7 7 17 17 1 1 8 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 7 7 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 8 12 6 9 3 4 2 3 2 3 23 24 25 23 24 25 2 9 2 9 10 16 10 16 18 19 20 18 19 20 12 17 12 17 1 12 1 12 10 21 10 21 9 21 9 5.0448 -175.1095 70.4853 -113.9301 0.7811 -179.3864 -179.5736 0.2519 -0.2927 179.5328 -0.0712 -119.2717 119.0712 -179.3294 61.4701 -60.1869 175.9415 0.5977 -3.9272 -179.271 -0.3253 179.973 179.5449 -0.1569 165.6148 -74.1129 44.7147 -14.2494 106.0229 -135.1495 -175.8614 3.9078 -0.3322 179.4371 179.6264 -0.2096 -0.6774 179.4866 -0.2142 179.7753 -179.9799 0.0097 -179.3649 0.6457 0.4833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.18419999999992 AuxInfo=1/0/N:11,14,12,9,8,15,6,10,7,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:25SOO1NN1C3C3C3C3C3CC3C3CC2HHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s6;s9s10;s2s3s4;s4;s1s5;s8;s9;s11;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.892767 0.000000 6.717376 2.312336 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0.16497 0.21584 0.51376 0.21882 0.51254 0.22369 0.51309 0.25321 0.50134 0.21393 0.50956 0.25444 0.51376 0.22383 0.49166 0.18189 0.50363 0.22685 0.51156 0.25397 0.51240 0.25519 -6.5576 3.0434 2.0929 7.5262 -92.6169 -101.0030 -89.1603 10.7847 0.4076 -7.3078 1.6431 -6.7429 5.0998 10.7847 0.4076 -7.3078 -310.9501 -16.6488 9.2152 -51.3093 34.8587 36.5150 -23.4908 -6.2864 3.4221 -11.3364 -5318.6658 -545.7276 -566.3808 227.8066 -56.8461 -72.9815 -2.7214 -117.7525 -11.6487 -1112.4852 -1004.4032 -187.1234 -43.7884 -31.4109 -35.9905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,14,12,9,8,15,6,10,7,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:25SOO1NN1C3C3C3C3C3CC3C3CC2HHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s6;s9s10;s2s3s4;s4;s1s5;s8;s9;s11;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072957 0.000000 6.769152 2.381930 0.000000 8.210517 2.266410 2.356282 0.000000 2.935056 7.430894 7.800113 9.379960 0.000000 4.204251 2.476295 3.228193 4.380477 5.019510 0.000000 4.650941 1.426836 2.837500 3.601705 6.105495 1.418784 0.000000 2.888902 3.744248 4.380110 5.748506 3.695831 1.417753 2.422880 0.000000 4.107497 2.413994 3.793292 4.516126 6.184024 2.473958 1.408090 2.819461 0.000000 1.868529 4.208557 5.039630 6.352818 3.811568 2.453004 2.784649 1.407108 2.422940 0.000000 5.434739 2.953901 3.217465 4.228635 5.560971 1.513518 2.563410 2.549128 3.865312 3.842457 0.000000 2.780694 3.716102 4.821509 5.858022 5.179988 2.867691 2.440490 2.460690 1.409889 1.411415 4.381172 0.000000 6.943823 1.436863 1.251319 1.371819 8.119515 3.182340 2.461024 4.498593 3.464857 5.106176 3.229954 4.711690 0.000000 9.418612 3.674173 2.928709 1.465757 10.467412 5.568416 4.918271 6.923256 5.827621 7.588229 5.214919 7.136888 2.483436 0.000000 1.736732 6.725053 7.223370 8.771075 1.199247 4.443085 5.336873 3.033911 5.213631 2.794416 5.281630 4.098464 7.492235 9.915695 0.000000 3.051133 4.636954 5.036876 6.501927 2.895611 2.169636 3.416910 1.095537 3.914990 2.179881 2.741840 3.452376 5.267697 7.595214 2.548815 0.000000 4.962421 2.605422 4.079805 4.418047 7.223725 3.452699 2.164188 3.912972 1.093797 3.424794 4.727065 2.182074 3.592737 5.702274 6.210879 5.008485 0.000000 5.380086 4.013245 4.221733 5.291245 4.939953 2.170085 3.461957 2.658319 4.634579 4.057054 1.102308 4.885534 4.324981 6.217261 4.881041 2.400747 5.586281 0.000000 5.994021 3.153986 2.567888 3.943655 6.115408 2.161677 2.973764 3.183338 4.280028 4.415211 1.105457 4.881197 2.925065 4.682660 5.857146 3.356214 5.059976 1.790869 0.000000 6.207793 2.736847 3.444453 3.784994 6.409913 2.172405 2.798622 3.359364 4.158560 4.544327 1.105095 4.887266 3.092533 4.818882 6.125591 3.639724 4.868949 1.790937 1.779914 0.000000 2.881517 4.588221 5.699520 6.663021 5.642956 3.962472 3.433213 3.456862 2.176146 2.192274 5.475935 1.094804 5.579423 7.927866 4.477886 4.362616 2.518674 5.960505 5.956989 5.960143 0.000000 8.390890 2.320886 3.223322 1.020374 9.643346 4.633637 3.747651 5.993314 4.565323 6.528223 4.560782 5.945682 2.051480 2.170357 9.005949 6.788577 4.360825 5.599054 4.502383 3.940293 6.703639 0.000000 9.218080 3.934690 2.469903 2.088584 10.170476 5.472028 4.965076 6.751327 5.890472 7.449393 5.086770 7.098822 2.538732 1.101388 9.653921 7.358241 5.871117 6.048621 4.360442 4.902691 7.907365 3.019669 0.000000 10.082416 4.291304 3.682158 2.131342 10.905600 6.051116 5.560067 7.444339 6.597580 8.240904 5.452855 7.895827 3.211819 1.105406 10.444399 8.022860 6.544489 6.364897 4.939962 4.910851 8.744556 2.579648 1.793022 0.000000 10.049204 4.286262 3.682167 2.131173 11.310980 6.384966 5.559249 7.707612 6.275122 8.231373 6.192520 7.621226 3.210522 1.105323 10.685456 8.456962 5.964720 7.227615 5.693010 5.800616 8.306291 2.572601 1.792468 1.799653 0.000000 1.5010278 0.2241216 0.2047206 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= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5764 LenP2D= 19045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.79420292966 -1043.63030724661 0.163895683044 -1044.01885934362 -0.388552097007 -1044.05578085569 -0.036921512071 -1044.12729920580 -0.071518350112 -1044.13149226742 -0.004193061623 -1044.13224188583 -0.000749618410 -1044.13230259411 -0.000060708277 -1044.13231374359 -0.000011149478 -1044.13227971859 0.000034025003 -1044.13227969788 0.000000020702 -1044.13227975968 -0.000000061800 -1044.13227990133 -0.000000141642 -1044.13227992770 -0.000000026370 -1044.13227993061 -0.000000002914 -1044.13227993070 -0.000000000095 -1044.13227993071 -0.000000000006 -1044.13227993070 0.000000000006 -1044.13227993 18 1.040882851494e+03 -4.486719233487e+03 1.384999820509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57994248e+00 1.19736682e+00 8.23398274e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.035595508 0.031406052 0.009317735 -0.004536380 0.009542619 0.008627814 0.016059761 -0.044262392 -0.044098519 -0.003928733 -0.023134794 -0.004553862 0.038779284 -0.085185982 -0.034657253 -0.000796089 -0.001428730 0.000329758 0.002081194 -0.001039987 0.007309570 -0.001322152 0.001552891 -0.004261943 0.000985174 -0.000449954 0.000732846 -0.019655642 -0.004706885 -0.000762439 -0.008732369 0.001263070 -0.013341461 0.001065652 -0.004448825 0.010674964 -0.031564395 0.045069291 0.037919890 -0.003422941 0.006678401 -0.007804165 -0.028894072 0.059880168 0.024419571 0.000981965 0.000860117 -0.000366275 -0.002038592 -0.000450332 0.001617609 0.004122903 0.002110683 -0.000401857 -0.000411698 0.001167592 0.000696054 -0.003652107 0.001215254 0.001293690 0.002270913 0.000324060 0.000453190 0.005303269 0.002918613 -0.000395618 0.002375898 0.003933172 0.004252753 -0.000744914 -0.001456118 0.000256621 0.000078562 -0.001357983 0.002741324 0.085185982 0.019269499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.15131296030 -1044.15169563499 -0.000382674687 -1044.15170006446 -0.000004429472 -1044.15170037926 -0.000000314802 -1044.15170187753 -0.000001498271 -1044.15167588670 0.000025990833 -1044.15167603010 -0.000000143400 -1044.15167589885 0.000000131248 -1044.15167605832 -0.000000159469 -1044.15167606515 -0.000000006828 -1044.15167606573 -0.000000000579 -1044.15167606582 -0.000000000093 -1044.15167606581 0.000000000013 -1044.15167606581 0.000000000001 -1044.15167607 14 1.039994466399e+03 -4.454857319997e+03 1.369639153883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.151988 -18.815819 -18.758364 -14.047031 -14.032787 -10.058637 -9.979105 -9.971824 -9.967498 -9.944310 -9.939864 -9.933708 -9.929123 -9.928424 -9.899093 -7.752666 -5.776777 -5.770233 -5.761367 -1.020257 -0.945946 -0.868647 -0.850813 -0.810962 -0.760617 -0.720362 -0.695062 -0.661641 -0.638288 -0.582821 -0.565571 -0.546080 -0.515923 -0.490060 -0.458737 -0.442148 -0.428118 -0.420342 -0.407189 -0.394630 -0.391533 -0.388715 -0.377887 -0.367772 -0.361542 -0.356606 -0.351120 -0.337305 -0.332601 -0.326322 -0.317203 -0.302438 -0.276950 -0.262454 -0.243217 -0.241416 -0.234407 -0.214593 -0.067706 -0.059549 -0.055576 -0.021461 -0.017230 -0.006675 0.022559 0.038586 0.061408 0.078001 0.091825 0.099364 0.105381 0.124114 0.131687 0.133965 0.137781 0.152281 0.157450 0.161191 0.170364 0.173089 0.193323 0.209749 0.215885 0.232972 0.238828 0.247324 0.255589 0.260268 0.270738 0.273882 0.287719 0.289745 0.299039 0.309747 0.325632 0.337780 0.343867 0.351898 0.359155 0.362989 0.377837 0.385511 0.390033 0.396330 0.401896 0.414989 0.429171 0.435365 0.438830 0.453736 0.472908 0.478999 0.501647 0.519104 0.538499 0.541749 0.544251 0.554055 0.562567 0.597890 0.600123 0.603797 0.612347 0.622374 0.638704 0.685474 0.704248 0.719968 0.748707 0.755771 0.800702 0.816714 0.836086 0.850640 0.870538 0.881874 0.893839 0.926560 0.931028 0.939490 0.958407 0.970977 1.019060 1.048085 1.052673 1.076026 1.081686 1.104449 1.147860 1.168304 1.172934 1.241297 1.278925 1.306692 1.319974 1.364555 1.411230 1.676007 1.735741 5.073228 5.097744 5.203940 7.398998 22.266350 22.358510 22.434645 22.522184 22.533137 22.571271 22.621813 22.641473 22.688855 22.770995 31.447818 31.469182 41.527101 41.540282 191.656889 121.096106 29.115682 29.117351 22.046377 22.047997 15.959699 15.956124 15.949973 15.955434 15.958216 15.955128 15.955122 15.954353 15.953654 15.955437 18.393225 17.451558 17.462180 17.474695 2.430842 2.747998 2.059015 2.210983 1.644758 2.051648 1.582807 1.840070 1.702333 1.507282 1.736422 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-0.07387 -0.04256 -0.13924 -0.13809 -0.42082 -0.18086 -0.04728 0.66992 -0.80171 -0.57384 -1.03910 0.17899 0.38990 -0.63442 -0.06675 0.22134 -0.17188 1.97986 0.06562 -0.17823 0.33466 -0.39158 0.24944 -0.13956 0.30004 -0.03316 -0.10423 -0.05430 -0.00380 0.31526 0.04612 -0.01864 0.05304 0.00259 0.00382 0.00688 -0.00241 -0.02809 -0.01084 -0.00449 -0.11618 -0.12702 -0.00866 0.00366 -0.00541 0.00511 -0.00191 0.02742 -0.00008 -0.00071 0.00378 -0.00044 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74108 1.22728 0.97854 1.00649 1.10879 0.80437 1.79198 1.80981 1.79256 0.21118 0.20868 0.21147 0.62617 0.85099 0.63011 0.37813 0.86479 0.42706 1.13231 0.85940 0.94081 0.90358 0.99740 1.18284 1.26052 0.22328 0.40676 0.43999 1.13252 0.85918 0.97426 0.85309 1.25559 1.05533 1.07304 0.40813 0.28698 0.35948 1.15908 0.83131 0.82059 0.68743 0.94283 1.05021 1.13606 0.08925 0.26551 0.38793 1.16051 0.82954 0.96223 0.74835 0.80623 0.87201 1.00751 0.20062 0.23521 0.16561 1.17441 0.81390 0.75947 0.39111 0.91001 0.76499 0.90029 -0.14415 0.18731 -0.11274 1.17442 0.81392 0.76837 0.34840 0.73430 0.84625 0.95483 -0.02908 0.17853 -0.04754 1.17434 0.81395 0.74878 0.56811 0.91410 0.79072 0.92226 -0.02287 0.22361 0.14162 1.17438 0.81406 0.75499 0.53603 0.91919 0.77328 0.92738 0.06786 0.23096 0.14937 1.17446 0.81395 0.74621 0.64932 0.78373 0.83264 0.94506 -0.01718 0.25082 0.02610 1.17416 0.81430 0.72151 0.74201 0.92963 0.93618 0.87630 0.22227 0.22382 0.17405 1.17435 0.81414 0.75060 0.53363 0.91126 0.79326 0.91971 0.01317 0.23309 0.09726 1.17455 0.81435 0.80066 0.13487 0.84385 0.81671 0.79851 0.08894 0.11718 0.13152 1.17424 0.81445 0.73214 0.69862 0.84580 0.91478 0.93075 0.12171 0.17930 0.19039 1.17461 0.81398 0.79420 0.44234 0.83019 0.81216 0.90295 0.21162 0.22580 0.14637 0.51041 0.23056 0.51079 0.23255 0.51090 0.25794 0.50308 0.22078 0.50697 0.26003 0.51301 0.23784 0.48976 0.17541 0.50470 0.22278 0.51106 0.25619 0.51095 0.25584 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 S O O N N C C C C C C C C C C H H H H H H H H H H 0.330537 -0.346889 -0.257606 -0.370211 0.012171 0.355405 0.257594 -0.274626 -0.347495 -0.205114 -0.814235 -0.240459 0.278869 -0.602176 -0.354221 0.259032 0.256658 0.231159 0.276141 0.232999 0.249149 0.334831 0.272518 0.232754 0.233214 0.00000 -2.31381580e+00 4.35791140e-01 1.12956489e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8811 1.1077 2.8711 6.6376 -87.5969 -100.4003 -92.1622 -7.2561 9.9580 -1.9593 5.7896 -7.0138 1.2243 -7.2561 9.9580 -1.9593 -310.8180 -18.2846 21.9883 -30.1970 -23.0291 63.4478 -49.0600 -12.3883 -1.1851 7.7647 -5365.0087 -313.1054 -797.4174 -308.4353 289.6555 -233.8197 48.0674 76.4765 44.3841 -1011.0497 -1206.9355 -196.7818 66.5522 -3.6045 -101.6600 0 -1044.1516761 3.09E-9 2.416E-5 4.3044023,-5.2146253,0.9102229,-5.394713,7.403503,-1.4566758 C01 [X(C10H10N2O2S1)] -2.3138158 0.4357911 1.1295649 @ -0.000071823 -0.000037549 0.000026765 0.000021717 -0.000000367 0.000011696 0.000006796 -0.000010352 0.000025149 0.000015888 0.000011314 0.000018579 -0.000003292 -0.000025628 0.000019691 0.000003340 0.000018396 0.000024201 -0.000032871 -0.000006775 0.000007114 -0.000000652 -0.000024344 -0.000007161 0.000028851 -0.000019824 0.000011305 0.000091444 0.000016507 0.000014329 -0.000004658 0.000005120 -0.000003048 -0.000054440 -0.000010828 -0.000014006 0.000009462 0.000003542 -0.000080232 -0.000007910 -0.000006808 0.000010161 0.000009120 0.000051832 -0.000072553 0.000008401 0.000010480 0.000004069 0.000002176 -0.000004637 -0.000002409 -0.000004848 0.000002223 0.000001601 0.000008166 -0.000000932 -0.000009358 -0.000000685 -0.000003354 0.000003864 0.000004396 0.000021162 0.000005055 -0.000022285 -0.000005382 -0.000000795 0.000006477 0.000021120 0.000011842 -0.000005844 -0.000000499 -0.000007938 -0.000006925 -0.000004417 0.000002079 212.18419999999992 AuxInfo=1/0/N:11,14,12,9,8,15,6,10,7,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:25SOO1NN1C3C3C3C3C3CC3C3CC2HHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s6;s9s10;s2s3s4;s4;s1s5;s8;s9;s11;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000201488 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:11,14,12,9,8,15,6,10,7,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:25SOO1NN1C3C3C3C3C3CC3C3CC2HHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s6;s9s10;s2s3s4;s4;s1s5;s8;s9;s11;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5971.inp" -scrdir="/scratch/" chk=000201488-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 000201488 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000036 0.173322 0.029535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.264701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.0720245330 178 412 178 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,14,12,9,8,15,6,10,7,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:25SOO1NN1C3C3C3C3C3CC3C3CC2HHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s6;s9s10;s2s3s4;s4;s1s5;s8;s9;s11;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072957 0.000000 6.769152 2.381929 0.000000 8.210518 2.266410 2.356282 0.000000 2.935056 7.430893 7.800112 9.379960 0.000000 4.204251 2.476295 3.228192 4.380477 5.019510 0.000000 4.650941 1.426837 2.837500 3.601705 6.105494 1.418784 0.000000 2.888902 3.744248 4.380109 5.748506 3.695831 1.417754 2.422880 0.000000 4.107497 2.413995 3.793292 4.516127 6.184023 2.473957 1.408090 2.819460 0.000000 1.868529 4.208557 5.039630 6.352818 3.811567 2.453004 2.784649 1.407108 2.422940 0.000000 5.434740 2.953901 3.217465 4.228635 5.560971 1.513519 2.563409 2.549128 3.865312 3.842458 0.000000 2.780694 3.716102 4.821508 5.858022 5.179988 2.867690 2.440489 2.460690 1.409888 1.411414 4.381172 0.000000 6.943824 1.436864 1.251319 1.371819 8.119515 3.182340 2.461024 4.498593 3.464858 5.106177 3.229955 4.711690 0.000000 9.418612 3.674173 2.928709 1.465756 10.467411 5.568416 4.918271 6.923256 5.827621 7.588228 5.214919 7.136887 2.483436 0.000000 1.736733 6.725053 7.223370 8.771075 1.199246 4.443086 5.336873 3.033911 5.213630 2.794417 5.281630 4.098464 7.492236 9.915695 0.000000 3.051134 4.636954 5.036875 6.501927 2.895611 2.169636 3.416909 1.095537 3.914989 2.179882 2.741840 3.452376 5.267696 7.595213 2.548816 0.000000 4.962421 2.605423 4.079806 4.418047 7.223725 3.452699 2.164188 3.912972 1.093798 3.424794 4.727066 2.182074 3.592738 5.702274 6.210879 5.008485 0.000000 5.380087 4.013245 4.221733 5.291245 4.939953 2.170085 3.461957 2.658319 4.634579 4.057055 1.102308 4.885533 4.324981 6.217261 4.881040 2.400746 5.586281 0.000000 5.994021 3.153986 2.567887 3.943655 6.115408 2.161676 2.973763 3.183338 4.280027 4.415211 1.105457 4.881195 2.925064 4.682660 5.857146 3.356213 5.059976 1.790869 0.000000 6.207794 2.736847 3.444452 3.784994 6.409913 2.172406 2.798622 3.359364 4.158560 4.544328 1.105095 4.887266 3.092533 4.818881 6.125592 3.639723 4.868949 1.790936 1.779914 0.000000 2.881517 4.588220 5.699519 6.663021 5.642956 3.962471 3.433213 3.456862 2.176145 2.192274 5.475935 1.094804 5.579423 7.927865 4.477886 4.362616 2.518673 5.960505 5.956988 5.960143 0.000000 8.390890 2.320887 3.223323 1.020374 9.643347 4.633637 3.747652 5.993315 4.565324 6.528223 4.560782 5.945682 2.051481 2.170357 9.005950 6.788577 4.360826 5.599055 4.502384 3.940293 6.703639 0.000000 9.218081 3.934689 2.469903 2.088584 10.170476 5.472028 4.965076 6.751327 5.890472 7.449393 5.086769 7.098822 2.538731 1.101387 9.653921 7.358240 5.871117 6.048621 4.360441 4.902691 7.907365 3.019669 0.000000 10.082416 4.291304 3.682158 2.131342 10.905600 6.051116 5.560067 7.444339 6.597581 8.240904 5.452855 7.895826 3.211818 1.105407 10.444399 8.022860 6.544489 6.364897 4.939962 4.910851 8.744556 2.579648 1.793022 0.000000 10.049205 4.286262 3.682167 2.131173 11.310980 6.384965 5.559249 7.707613 6.275122 8.231373 6.192520 7.621225 3.210522 1.105323 10.685456 8.456962 5.964721 7.227615 5.693010 5.800616 8.306291 2.572601 1.792468 1.799652 0.000000 C10H10N2O2S 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 0 212.18419999999992 AuxInfo=1/0/N:11,14,12,9,8,15,6,10,7,13,5,4,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:25SOO1NN1C3C3C3C3C3CC3C3CC2HHHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s6;s9s10;s2s3s4;s4;s1s5;s8;s9;s11;s11;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5010278 0.2241216 0.2047206 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 5764 LenP2D= 19045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.80432972632 -1043.52644994059 0.277879785730 -1044.02133133755 -0.494881396955 -1044.10043195269 -0.079100615144 -1044.13911382438 -0.038681871691 -1044.14968141531 -0.010567590928 -1044.15161616903 -0.001934753720 -1044.15168784500 -0.000071675967 -1044.15169787457 -0.000010029571 -1044.15169937202 -0.000001497450 -1044.15168946113 0.000009910883 -1044.15168962054 -0.000000159409 -1044.15168947695 0.000000143596 -1044.15168980319 -0.000000326246 -1044.15168984612 -0.000000042923 -1044.15168984783 -0.000000001713 -1044.15168984803 -0.000000000196 -1044.15168984802 0.000000000003 -1044.15168984806 -0.000000000038 -1044.15168985 19 1.039994430591e+03 -4.454857241163e+03 1.369639096191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 3.44D+02 8.71D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 1.84D+02 3.97D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.76D+00 1.98D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.90D-03 5.95D-03. 57 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 5.01D-07 7.77D-05. 13 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 6.26D-11 5.80D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 5.66D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.755 -9.614 141.592 -10.321 -0.719 77.232 338.616 -32.461 308.817 -32.761 2.914 140.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1078.800S Fri Nov 3 22:14:05 2017 -88.15199 -18.81582 -18.75838 -14.04703 -14.03279 -10.05864 -9.97910 -9.97182 -9.96750 -9.94431 -9.93986 -9.93371 -9.92912 -9.92843 -9.89909 -7.75266 -5.77678 -5.77023 -5.76137 -1.02026 -0.94595 -0.86865 -0.85082 -0.81096 -0.76062 -0.72036 -0.69506 -0.66164 -0.63829 -0.58282 -0.56557 -0.54608 -0.51592 -0.49006 -0.45873 -0.44215 -0.42812 -0.42034 -0.40719 -0.39463 -0.39153 -0.38871 -0.37789 -0.36777 -0.36154 -0.35660 -0.35112 -0.33730 -0.33260 -0.32632 -0.31720 -0.30244 -0.27695 -0.26245 -0.24323 -0.24142 -0.23441 -0.21459 -0.06771 -0.05955 -0.05557 -0.02146 -0.01723 -0.00667 0.02256 0.03859 0.06141 0.07800 0.09182 0.09936 0.10539 0.12411 0.13168 0.13397 0.13779 0.15229 0.15746 0.16118 0.17038 0.17309 0.19333 0.20976 0.21589 0.23296 0.23885 0.24733 0.25560 0.26028 0.27075 0.27388 0.28775 0.28974 0.29903 0.30976 0.32565 0.33779 0.34387 0.35191 0.35912 0.36297 0.37783 0.38547 0.39006 0.39634 0.40189 0.41499 0.42914 0.43535 0.43884 0.45377 0.47291 0.47900 0.50165 0.51908 0.53847 0.54176 0.54426 0.55405 0.56258 0.59789 0.60012 0.60379 0.61235 0.62236 0.63868 0.68545 0.70425 0.71996 0.74871 0.75577 0.80069 0.81672 0.83608 0.85063 0.87054 0.88189 0.89385 0.92657 0.93103 0.93951 0.95840 0.97097 1.01906 1.04808 1.05267 1.07601 1.08168 1.10445 1.14787 1.16830 1.17292 1.24131 1.27892 1.30670 1.31997 1.36457 1.41121 1.67601 1.73572 5.07321 5.09774 5.20396 7.39901 22.26635 22.35851 22.43464 22.52218 22.53313 22.57127 22.62182 22.64147 22.68885 22.77099 31.44782 31.46919 41.52709 41.54027 191.65689 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 S O O N N C C C C C C C C C C H H H H H H H H H H 0.330476 -0.346869 -0.257603 -0.370221 0.012160 0.355380 0.257584 -0.274668 -0.347392 -0.205154 -0.814194 -0.240347 0.278904 -0.602215 -0.354145 0.259006 0.256615 0.231138 0.276111 0.232984 0.249118 0.334820 0.272522 0.232759 0.233230 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 S O O N N C C C C C C C C C C 0.330476 -0.346869 -0.257603 -0.035400 0.012160 0.355380 0.257584 -0.015662 -0.090777 -0.205154 -0.073961 0.008771 0.278904 0.136296 -0.354145 0.00000 2.26960700e+00 -1.02357979e+00 -7.88350860e-01 2.17754972e+02 -9.61421377e+00 1.41591759e+02 -1.03211056e+01 -7.19347163e-01 7.72315746e+01 -9.0153 -1.8013 -0.0019 0.0012 0.0015 4.9857 13.2646 38.9703 48.0481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6878 38.9660 48.0109 64.8357 95.6193 100.2866 134.8803 145.3768 158.6075 194.9154 218.0941 239.7091 283.4938 301.7828 342.1569 371.9646 401.3578 431.6719 444.3645 496.8629 536.1511 550.1376 587.7281 644.1231 647.2255 654.1342 687.5486 726.5784 758.1517 821.5551 845.1641 882.4639 885.7548 947.7619 997.1688 1050.2838 1065.5034 1082.0546 1108.9920 1127.0466 1147.6874 1166.4434 1200.9751 1233.4012 1274.6747 1374.3751 1397.2601 1398.8232 1432.0784 1455.6701 1463.2533 1471.1312 1483.3005 1484.6932 1515.0287 1579.2336 1609.7449 1707.7928 2104.9181 2983.7346 2986.8153 3063.2699 3069.5744 3098.7075 3115.1992 3142.6104 3147.1049 3173.5636 3574.5103 7.9285 4.9956 5.2923 4.4321 8.2432 1.1537 1.3427 3.1937 3.2334 2.9845 5.2661 5.9031 4.6397 5.3227 6.7184 12.0580 5.8900 5.7694 3.1810 6.1061 4.7813 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