Gaussian 09 GINC-KIMIK2069 CBGUSER 000280433 EM64L-G09RevD.01 24-Mar-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 188.16279999999995 0 1 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s6;s6;;s7s9;s8s9;s4;s9;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29883.inp" -scrdir="/scratch/" chk=000280433.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 000280433 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 2 3 4 6 5 12 24 25 7 8 10 14 11 15 10 11 13 16 17 18 19 20 21 22 23 1.4521 1.4408 1.7692 1.7333 1.4248 1.4891 1.0242 1.0272 1.3991 1.3979 1.3943 1.0973 1.3959 1.0952 1.4067 1.4053 1.4921 1.088 1.0881 1.1048 1.1047 1.1024 1.0992 1.0991 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 5 4 4 24 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 4 4 4 18 18 19 9 9 9 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 5 12 12 24 25 25 7 8 8 10 14 14 11 15 15 11 13 13 9 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 120.6808 107.4807 108.2095 109.4943 108.9701 100.0292 106.8777 113.6141 115.3235 113.3585 107.7865 106.8422 119.8449 120.2287 119.905 120.2518 119.8596 119.8875 120.1945 120.1758 119.629 119.5568 120.2024 120.2378 120.0238 119.9114 120.063 120.0636 119.8342 120.1007 114.1583 108.7894 110.4325 108.3737 108.3839 106.4007 112.4817 112.5176 110.7265 106.8124 106.971 106.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 6 6 2 2 3 3 4 4 1 1 12 12 1 1 1 5 5 5 1 1 8 8 1 1 7 7 6 6 14 14 6 6 15 15 11 11 13 13 10 10 13 13 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 5 12 5 12 5 12 7 8 7 8 7 8 24 25 24 25 18 19 20 18 19 20 10 14 10 14 11 15 11 15 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 21 22 23 21 22 23 80.7793 -47.5712 -51.9846 179.6649 -166.3655 65.284 2.3713 -175.9454 135.2998 -43.017 -109.9195 71.7638 -112.8221 129.144 14.5273 -103.5066 56.7293 -64.4369 179.1386 -67.1484 171.6854 55.2609 -179.0219 0.5923 -0.6996 178.9146 179.071 -0.6297 0.7553 -178.9455 0.4071 179.9271 -179.207 0.313 -0.5191 179.9215 179.1833 -0.3762 -0.1685 -179.6878 -179.545 0.9357 0.2243 179.7826 179.6006 -0.8411 -150.3548 -29.6623 90.0183 30.273 150.9655 -89.3539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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= 5671 NPrTT= 28274 LenC2= 5268 LenP2D= 17555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.18D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 71 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00247 0.00421 0.00734 0.01083 0.01437 0.01548 0.01650 0.01964 0.02079 0.02091 0.02096 0.02122 0.02138 0.02233 0.02269 0.04326 0.05553 0.06744 0.07149 0.07298 0.07442 0.08892 0.12121 0.12287 0.13689 0.15072 0.15841 0.15913 0.16002 0.16007 0.16011 0.16096 0.16336 0.16554 0.17428 0.17597 0.19676 0.21346 0.22050 0.22796 0.23666 0.25053 0.25415 0.28860 0.32895 0.33201 0.33464 0.33661 0.33774 0.33821 0.33962 0.34102 0.34259 0.35041 0.35159 0.38352 0.41410 0.41824 0.44291 0.45041 0.45897 0.46057 0.47653 0.54247 0.56579 0.68632 1.33000 3.23448 RFO step: Lambda=-8.50756319D-08. 1 2 3 0.00174096 0.00000200 0.00000000 0.00000225 0.00000007 0.00000007 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 A41 A42 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 3.17439 3.42912 8.47901 3.58125 2.40417 2.83166 2.04761 2.90531 2.65702 2.66092 2.67060 2.07034 2.66804 2.06892 2.68173 2.68566 2.86904 2.07203 2.07227 2.09722 2.08729 2.08712 2.08700 2.08560 2.09255 1.90129 1.00880 1.76937 0.92250 1.71050 1.65720 0.01725 2.03834 2.04794 2.11038 2.38823 1.77740 2.06282 2.08760 2.13252 2.06809 2.08837 2.12632 2.06696 2.10198 2.11348 2.06885 2.10929 2.10499 2.11464 2.08328 2.08527 2.11521 2.08240 2.08555 1.98324 1.87306 1.87526 1.92540 1.92819 1.87444 1.94685 1.94784 1.93484 1.88715 1.86999 1.87369 2.23171 0.06679 -1.20026 2.91800 0.48049 -1.68443 0.44320 -2.72122 2.38501 -0.77940 1.45756 -1.70686 -0.97282 2.01385 0.01117 2.99783 0.02207 -2.11138 2.16063 0.00598 -2.12747 2.14454 3.11728 -0.05405 -0.00086 3.11098 -3.11665 0.06649 0.00117 -3.09887 -0.00756 3.13570 -3.11873 0.02454 0.00693 -3.12747 3.10668 -0.02771 0.01530 -3.12797 -3.11530 0.02461 -0.01498 3.11940 3.11565 -0.03316 -2.49949 -0.38640 1.70131 0.65333 2.76641 -1.42906 -0.00001 -0.00004 0.00003 0.00003 -0.00006 0.00012 -0.00010 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00004 -0.00003 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00028 0.00009 0.00026 -0.00006 0.00016 -0.00019 -0.00061 0.00006 -0.00009 -0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00006 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00017 -0.00018 -0.00009 -0.00015 0.00044 0.00016 -0.00020 -0.00012 0.00003 0.00005 -0.00008 -0.00014 0.00014 0.00001 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00006 0.00004 -0.00003 -0.00001 -0.00010 0.00002 -0.00008 0.00022 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00151 -0.00121 -0.00050 -0.00020 -0.00102 -0.00072 0.00110 0.00134 0.00098 0.00122 0.00102 0.00126 -0.00053 -0.00058 -0.00016 -0.00021 -0.00086 -0.00086 -0.00106 -0.00102 -0.00101 -0.00121 0.00017 0.00003 -0.00008 -0.00022 -0.00024 -0.00027 0.00001 -0.00002 0.00011 0.00011 0.00025 0.00025 0.00003 0.00007 0.00007 0.00010 -0.00007 -0.00006 -0.00013 -0.00012 -0.00001 -0.00004 0.00005 0.00002 0.00094 0.00092 0.00095 0.00088 0.00086 0.00089 -0.00001 0.00005 -0.00050 -0.00002 0.00000 0.00015 -0.00004 -0.00026 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00021 0.00020 0.00005 -0.00001 -0.00026 -0.00012 -0.00034 0.00020 0.00001 0.00011 -0.00031 0.00023 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00008 -0.00002 -0.00001 0.00011 0.00005 -0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00015 0.00010 0.00026 -0.00013 0.00002 0.00031 0.00031 0.00047 0.00047 0.00049 0.00050 0.00009 0.00055 0.00011 0.00056 -0.00030 -0.00037 -0.00030 0.00001 -0.00006 0.00001 -0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00009 0.00000 0.00002 -0.00007 0.00003 -0.00001 0.00001 -0.00004 -0.00006 0.00003 -0.00008 0.00000 0.00000 0.00005 0.00002 0.00007 0.00139 0.00138 0.00141 0.00137 0.00136 0.00139 -0.00004 0.00032 -0.00041 0.00024 -0.00006 0.00030 -0.00023 -0.00087 0.00003 -0.00009 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00017 0.00004 -0.00014 -0.00009 -0.00040 0.00032 -0.00017 -0.00001 -0.00011 0.00014 -0.00026 0.00015 -0.00012 0.00011 0.00002 -0.00001 0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00005 -0.00010 -0.00003 -0.00011 0.00013 -0.00004 0.00016 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00152 -0.00106 -0.00040 0.00005 -0.00115 -0.00070 0.00141 0.00166 0.00145 0.00169 0.00151 0.00176 -0.00043 -0.00003 -0.00005 0.00035 -0.00116 -0.00124 -0.00136 -0.00100 -0.00108 -0.00120 0.00012 0.00004 -0.00014 -0.00021 -0.00025 -0.00026 0.00001 0.00000 0.00020 0.00011 0.00027 0.00018 0.00006 0.00005 0.00008 0.00007 -0.00013 -0.00004 -0.00021 -0.00012 -0.00001 0.00000 0.00007 0.00008 0.00233 0.00229 0.00236 0.00225 0.00221 0.00228 3.17435 3.42944 8.47859 3.58149 2.40411 2.83196 2.04738 2.90444 2.65705 2.66083 2.67057 2.07033 2.66808 2.06891 2.68176 2.68561 2.86902 2.07203 2.07227 2.09720 2.08724 2.08709 2.08701 2.08558 2.09253 1.90146 1.00884 1.76923 0.92241 1.71010 1.65752 0.01707 2.03833 2.04783 2.11052 2.38796 1.77755 2.06270 2.08771 2.13254 2.06808 2.08846 2.12625 2.06695 2.10197 2.11349 2.06885 2.10931 2.10497 2.11463 2.08331 2.08524 2.11521 2.08235 2.08561 1.98314 1.87303 1.87515 1.92552 1.92815 1.87460 1.94682 1.94785 1.93485 1.88713 1.86998 1.87373 2.23019 0.06573 -1.20066 2.91805 0.47934 -1.68513 0.44461 -2.71956 2.38646 -0.77771 1.45907 -1.70510 -0.97325 2.01381 0.01112 2.99818 0.02090 -2.11262 2.15928 0.00497 -2.12855 2.14335 3.11740 -0.05401 -0.00100 3.11077 -3.11690 0.06623 0.00118 -3.09887 -0.00737 3.13581 -3.11847 0.02472 0.00699 -3.12742 3.10676 -0.02765 0.01517 -3.12801 -3.11551 0.02449 -0.01499 3.11940 3.11572 -0.03307 -2.49715 -0.38411 1.70367 0.65558 2.76862 -1.42678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000021 0.007311 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 2 3 4 6 5 12 24 25 7 8 10 14 11 15 10 11 13 16 17 18 19 20 21 22 23 1.6798 1.8146 4.4869 1.8951 1.2722 1.4984 1.0835 1.5374 1.406 1.4081 1.4132 1.0956 1.4119 1.0948 1.4191 1.4212 1.5182 1.0965 1.0966 1.1098 1.1045 1.1045 1.1044 1.1037 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 5 4 4 24 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 4 4 4 18 18 19 9 9 9 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 5 12 12 24 25 25 7 8 8 10 14 14 11 15 15 11 13 13 9 16 16 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 108.9357 57.8 101.3772 52.8554 98.0047 94.9507 0.9881 116.7883 117.3384 120.9157 136.8352 101.8372 118.1911 119.6108 122.1845 118.493 119.655 121.8292 118.4279 120.4348 121.0935 118.5364 120.8534 120.6072 121.1598 119.3629 119.4772 121.1926 119.3128 119.4933 113.6313 107.3184 107.4443 110.3172 110.4772 107.3975 111.5462 111.6028 110.8582 108.1259 107.1428 107.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 6 6 2 2 3 3 4 4 1 1 12 12 1 1 1 5 5 5 1 1 8 8 1 1 7 7 6 6 14 14 6 6 15 15 11 11 13 13 10 10 13 13 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 5 12 5 12 5 12 7 8 7 8 7 8 24 25 24 25 18 19 20 18 19 20 10 14 10 14 11 15 11 15 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 21 22 23 21 22 127.8677 3.8268 -68.7699 167.1892 27.5302 -96.5107 25.3934 -155.9143 136.6512 -44.6565 83.512 -97.7957 -55.7384 115.3848 0.64 171.7633 1.2642 -120.9732 123.795 0.3425 -121.8949 122.8733 178.6072 -3.0971 -0.0495 178.2462 -178.5709 3.8097 0.0672 -177.5522 -0.4334 179.6626 -178.6902 1.4058 0.3968 -179.1908 177.9999 -1.5878 0.8766 -179.2195 -178.4936 1.4103 -0.8584 178.7285 178.5134 -1.8997 -143.21 -22.139 97.4778 37.4329 158.5038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.16279999999995 AuxInfo=1/0/N:13,12,10,11,7,8,9,6,5,4,2,3,1/E:(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:25SO1O1NNC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s6;s6;;s7s9;s8s9;s4;s9;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452137 0.000000 1.440766 2.513883 0.000000 1.769200 2.604271 2.628146 0.000000 2.573702 3.167297 2.918535 1.424830 0.000000 1.733319 2.585768 2.589174 2.683759 3.933116 0.000000 2.715813 2.888638 3.752049 3.666536 4.950461 1.399114 0.000000 2.720003 3.878513 3.057870 3.273113 4.477410 1.397935 2.421155 0.000000 4.536172 5.173643 5.179430 5.165159 6.532726 2.803032 2.426006 2.426718 0.000000 4.014726 4.280415 4.909792 4.808757 6.167343 2.422211 1.394276 2.798560 1.406689 0.000000 4.018524 5.005383 4.401508 4.515424 5.793933 2.421916 2.797594 1.395919 1.405311 2.429808 0.000000 2.730973 3.013423 3.938920 1.489120 2.462250 3.153307 3.645028 3.890256 5.190360 4.659989 4.854984 0.000000 6.028267 6.623168 6.631435 6.588412 7.969880 4.295086 3.792666 3.793793 1.492103 2.513344 2.512607 6.505083 0.000000 2.861758 2.458756 4.028322 3.874131 5.023324 2.165716 1.097303 3.415011 3.420704 2.161669 3.894848 3.684132 4.673420 0.000000 2.874383 4.247149 2.798156 3.189187 4.162639 2.166273 3.415353 1.095174 3.417274 3.893688 2.158609 4.110724 4.669720 4.320970 0.000000 4.869996 4.878191 5.834287 5.672818 7.018169 3.407112 2.154249 3.886577 2.167036 1.088037 3.417476 5.340414 2.724716 2.483640 4.981684 0.000000 4.874888 5.979846 5.061573 5.225466 6.426335 3.406329 3.885686 2.154960 2.166254 3.418014 1.088106 5.639509 2.724754 4.982920 2.478698 4.320129 0.000000 2.978804 2.701904 4.284560 2.187357 2.858760 3.587170 3.789185 4.594903 5.681211 4.896753 5.546177 1.104758 6.995588 3.499148 4.932868 5.415751 6.432176 0.000000 2.963042 3.338813 4.235279 2.120777 3.382645 2.729842 3.007707 3.362564 4.275111 3.795400 4.083020 1.104750 5.510766 3.222111 3.798535 4.456620 4.886525 1.791755 0.000000 3.703208 4.047082 4.760578 2.139816 2.716032 4.122950 4.654594 4.646254 5.949546 5.548604 5.541528 1.102359 7.175673 4.739132 4.727644 6.214749 6.202027 1.789931 1.767310 0.000000 6.530136 7.272629 6.926914 7.116706 8.446459 4.826572 4.556547 4.063238 2.165396 3.394209 2.690863 7.204963 1.099202 5.508532 4.764462 3.718421 2.495281 7.784253 6.256268 7.848647 0.000000 6.528712 6.928697 7.172320 7.253046 8.634816 4.826821 4.060787 4.558977 2.165761 2.689159 3.395392 7.107425 1.099107 4.766624 5.507227 2.490405 3.721767 7.458028 6.119335 7.847999 1.764983 0.000000 6.497865 7.090791 7.222310 6.793323 8.199207 4.790668 4.287079 4.285140 2.145188 3.040510 3.035134 6.522008 1.101140 5.127564 5.119195 3.156526 3.148017 7.048413 5.461385 7.059351 1.768429 1.768619 0.000000 3.237632 3.435423 3.769205 2.058248 1.024224 4.609216 5.440037 5.300579 7.183360 6.684192 6.571526 2.517116 8.608194 5.343929 5.093574 7.439946 7.258008 2.613125 3.590331 2.580775 9.169635 9.226543 8.775138 0.000000 3.314553 4.124262 3.422004 1.994854 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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 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 H 1S|2S|15 H 1S|2S|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 0.74092 1.22754 0.97527 1.00589 1.15490 0.37269 1.80019 1.79897 1.80050 0.20833 0.20881 0.20723 0.75448 0.73212 0.75842 0.46824 0.42040 0.21169 1.13251 0.85908 0.95443 1.01549 1.22201 1.09275 1.10138 0.45989 0.35784 0.37741 1.13255 0.85901 0.96116 1.02000 1.23708 1.21232 0.95822 0.44595 0.43966 0.26771 1.15959 0.83062 0.84276 0.81548 0.89973 1.04391 1.01123 0.16625 0.34463 0.20996 1.15944 0.83098 0.85380 0.77328 0.82753 1.12747 1.07502 0.10917 0.41938 0.30874 1.17420 0.81388 0.74544 0.54009 0.86594 0.90120 0.91523 -0.06942 0.11056 0.15614 1.17437 0.81399 0.75404 0.53904 0.92553 0.83966 0.85528 -0.02661 0.21746 0.16414 1.17438 0.81399 0.75683 0.51436 0.93044 0.82394 0.86312 0.02670 0.12116 0.17091 1.17442 0.81400 0.76472 0.36528 0.91235 0.82090 0.84701 -0.12490 0.00760 -0.06063 1.17436 0.81403 0.75206 0.54104 0.92092 0.84280 0.86734 0.11027 0.17109 0.18930 1.17436 0.81403 0.75258 0.54110 0.91639 0.84635 0.86779 0.07832 0.21536 0.17456 1.17426 0.81440 0.73284 0.69439 0.95725 0.94905 0.78134 0.24180 0.21430 0.08091 1.17415 0.81431 0.72438 0.72552 0.88202 0.93401 0.93695 0.14174 0.23821 0.24486 0.50774 0.20412 0.51085 0.21747 0.51805 0.23334 0.51797 0.23382 0.50771 0.23868 0.50895 0.23331 0.50890 0.25072 0.51127 0.25590 0.51136 0.25578 0.50811 0.25031 0.50376 0.21007 0.50090 0.19148 -3.4654 4.9153 3.3583 6.8883 -72.2175 -86.0870 -85.6001 13.1270 8.1117 -2.5197 9.0840 -4.7855 -4.2986 13.1270 8.1117 -2.5197 -42.4398 16.4378 11.6550 -12.8243 52.2203 29.0245 -22.0808 12.5895 -2.0791 10.0401 -2553.3852 -505.3238 -527.7169 168.3727 65.9873 66.6757 0.6070 19.5278 -21.1432 -524.8797 -564.5048 -154.8946 -13.1237 -13.6184 27.6389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.16279999999995 AuxInfo=1/0/N:13,10,11,7,8,9,6,3,2,1;12,5,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3;2.2,3.2/rA:25S3O1ON2N2C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s6;;s7s9;s8s9;s4;s9;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679817 0.000000 1.814610 2.844808 0.000000 4.486898 3.862807 3.686779 0.000000 3.214930 2.727708 2.561342 1.272231 0.000000 1.895114 2.769335 2.800362 5.019096 3.860740 0.000000 2.843584 2.986083 3.988846 5.380366 4.343980 1.406034 0.000000 2.865527 4.053532 3.111888 5.642205 4.574257 1.408098 2.463489 0.000000 4.713032 5.305285 5.305987 6.824325 5.949383 2.818355 2.467083 2.468112 0.000000 4.163429 4.372781 5.095832 6.288971 5.388366 2.422801 1.413223 2.830681 1.419111 0.000000 4.176877 5.153253 4.447961 6.511650 5.573092 2.422587 2.829612 1.411864 1.421193 2.441436 0.000000 5.332729 4.268923 4.918479 1.498450 2.369580 5.855826 5.904937 6.683426 7.537779 6.787638 7.468211 0.000000 6.230768 6.767956 6.762958 8.057903 7.293815 4.336400 3.858944 3.857404 1.518230 2.555148 2.553819 8.708171 0.000000 2.933479 2.493976 4.293204 5.255835 4.255462 2.168303 1.095575 3.445965 3.468223 2.197859 3.924658 5.537330 4.751239 0.000000 2.984400 4.419307 2.742830 5.718518 4.663078 2.177893 3.450288 1.094823 3.463710 3.924919 2.188275 6.921887 4.740798 4.339455 0.000000 5.015785 4.943620 6.045856 6.839090 6.035347 3.416841 2.172343 3.927139 2.178873 1.096473 3.436594 7.130075 2.759549 2.528888 5.021271 0.000000 5.036144 6.137124 5.053142 7.195757 6.323157 3.416877 3.926141 2.170680 2.181022 3.436429 1.096596 8.247971 2.756920 5.021039 2.514344 4.344673 0.000000 4.965812 3.645385 4.938501 2.193222 2.530130 5.528363 5.409104 6.541433 7.280009 6.359238 7.337580 1.109801 8.480621 4.868077 6.894957 6.615084 8.218545 0.000000 6.026642 4.966206 5.499601 2.109683 3.076334 6.767050 6.900533 7.586309 8.589396 7.845586 8.449068 1.104545 9.785826 6.498173 7.728320 8.204508 9.204958 1.817397 0.000000 6.056732 5.034179 5.622654 2.111262 3.083270 6.283707 6.201855 7.021820 7.586849 6.887097 7.626971 1.104457 8.615184 5.892600 7.333062 7.136022 8.363326 1.819090 1.780269 0.000000 6.729647 7.360090 6.987061 8.204121 7.529927 4.857824 4.597329 4.133098 2.180887 3.402175 2.750407 8.949195 1.104395 5.549162 4.852988 3.709366 2.571067 8.854263 10.010906 8.789747 0.000000 6.721728 7.005324 7.339804 8.205087 7.531159 4.857931 4.095953 4.631812 2.181027 2.693731 3.449287 8.681142 1.103651 4.809892 5.592509 2.464282 3.784611 8.402474 9.780014 8.493350 1.787772 0.000000 6.684491 7.330893 7.349922 8.969521 8.122359 4.830796 4.389506 4.308183 2.174485 3.139133 3.026278 9.638670 1.107329 5.262793 5.136783 3.288992 3.097303 9.355185 10.708071 9.607032 1.779548 1.781372 0.000000 2.801855 1.829485 2.815051 2.051623 1.083549 3.551614 3.813739 4.554372 5.765159 4.979967 5.561589 2.548937 7.146964 3.495808 4.813691 5.534153 6.442234 2.214276 3.313495 3.329196 7.537492 7.316187 7.918158 0.000000 2.358174 2.758971 1.082086 2.614490 1.537424 3.138546 4.079037 3.581341 5.465745 5.152922 4.771085 3.891828 6.882098 4.271955 3.401665 6.011180 5.418507 4.020218 4.499943 4.566242 7.073004 7.335081 7.598474 2.054557 0.000000 0.9949207 0.3399562 0.3028958 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= 159 160 160 160 160 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 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 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= 5671 NPrTT= 28274 LenC2= 5091 LenP2D= 16476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.86D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.454063423033 -968.365464010073 0.088599412960 -968.802654575123 -0.437190565050 -968.834516898384 -0.031862323261 -968.970232330462 -0.135715432078 -968.973900041609 -0.003667711147 -968.975183079875 -0.001283038266 -968.975527449465 -0.000344369590 -968.975532497013 -0.000005047548 -968.975534673362 -0.000002176349 -968.975500091471 0.000034581892 -968.975500212785 -0.000000121314 -968.975500158578 0.000000054207 -968.975500256919 -0.000000098341 -968.975500261664 -0.000000004744 -968.975500261834 -0.000000000171 -968.975500261912 -0.000000000078 -968.975500261886 0.000000000026 -968.975500262 18 9.669032881352e+02 -4.199485386158e+03 1.302928593351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36341100e+00 1.93383735e+00 1.32127643e+00 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.052616337 0.093872517 0.048534834 0.043162562 -0.136415025 0.120554774 0.048429778 -0.016523915 -0.183133496 0.014022672 0.040557510 0.015251098 0.009621437 0.021928057 0.000105328 -0.055651387 0.011127771 0.005983805 0.009732161 -0.010994092 0.012359586 0.009285240 0.008791118 -0.012104031 -0.006574758 -0.000538953 0.001048227 -0.001904577 0.000197016 -0.001279037 0.000741378 0.000086031 -0.001031923 -0.009136389 0.002541531 -0.000460658 -0.013450758 0.001972237 0.000402537 0.001607546 0.000769139 -0.001442050 0.001435224 -0.000827526 0.000034100 -0.003009523 -0.002391111 0.002993269 -0.002458042 0.002886748 -0.003053595 0.002929337 -0.004558051 0.000076223 0.000451455 -0.001471123 0.000558187 0.001989528 0.001387782 -0.004960872 -0.000121993 0.001706196 -0.003193667 -0.000507618 -0.002877401 0.002249160 -0.001450547 0.003316779 0.002618375 0.003364807 -0.012295094 0.007070635 0.000108804 -0.002248139 -0.009180807 0.183133496 0.035113875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.118062828541 -969.118090626958 -0.000027798417 -969.118067357379 0.000023269579 -969.118091318642 -0.000023961263 -969.118092691169 -0.000001372527 -969.118092711186 -0.000000020018 -969.118092715336 -0.000000004150 -969.118092715540 -0.000000000204 -969.118092715541 -0.000000000001 -969.118092715533 0.000000000009 -969.118092716 10 9.653030963250e+02 -4.002340045062e+03 1.206273051138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -88.217902 -18.755616 -18.749122 -14.082098 -14.062151 -9.941347 -9.939571 -9.931601 -9.923806 -9.922248 -9.918211 -9.918048 -9.902575 -7.811790 -5.832905 -5.830912 -5.824106 -0.969339 -0.922349 -0.857853 -0.795314 -0.722074 -0.710808 -0.689874 -0.657955 -0.609609 -0.586356 -0.563498 -0.529809 -0.477287 -0.467464 -0.442738 -0.427571 -0.425646 -0.415269 -0.405867 -0.388367 -0.385891 -0.383939 -0.365939 -0.351921 -0.339684 -0.335624 -0.324128 -0.320322 -0.311995 -0.278477 -0.247471 -0.240552 -0.233333 -0.227924 -0.210765 -0.201508 -0.115901 -0.079560 -0.052995 -0.039039 -0.021110 -0.002235 0.063028 0.082806 0.088346 0.100908 0.104642 0.130788 0.134310 0.140864 0.145041 0.146445 0.148978 0.158869 0.169960 0.174959 0.191699 0.200642 0.219598 0.223642 0.238691 0.241558 0.255752 0.272954 0.282629 0.294308 0.304414 0.323751 0.329760 0.335683 0.342651 0.350473 0.362734 0.370368 0.384336 0.391975 0.403598 0.407410 0.419425 0.421225 0.435568 0.457969 0.462162 0.470829 0.487242 0.502061 0.514309 0.531676 0.542027 0.564177 0.574616 0.612343 0.614843 0.619383 0.648116 0.699368 0.716350 0.726019 0.738257 0.750428 0.771202 0.791522 0.807133 0.874932 0.881624 0.885144 0.897909 0.926031 0.959623 0.971331 0.977262 0.994740 1.023412 1.027557 1.048948 1.066861 1.085070 1.100790 1.134273 1.154215 1.165949 1.205181 1.258337 1.312918 1.350963 1.412574 1.452133 1.639362 5.059472 5.078753 5.104461 7.405670 22.278362 22.508682 22.520872 22.560597 22.604027 22.645103 22.684085 22.769463 31.243955 31.503118 41.414626 41.504117 191.647030 121.096921 29.118480 29.120576 22.048649 22.046409 15.955712 15.953817 15.956816 15.954975 15.954857 15.955048 15.955207 15.956059 18.402914 17.466725 17.469292 17.478686 2.167328 2.514512 2.796456 1.524906 1.689497 1.717689 1.617514 2.045573 1.952012 1.917018 1.458196 1.538867 1.543353 1.358331 1.613010 1.277443 1.138306 1.384532 1.545721 1.197723 1.557520 1.065823 1.698993 1.195073 1.654879 1.631832 1.509266 1.434732 1.378460 2.195532 1.964643 1.377697 1.821054 1.784785 2.235520 2.256613 2.097947 2.490822 1.442725 2.142454 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2018-03-24T22:12:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C H H H H H H H H H H H H 1.153430 -0.572784 -0.533664 -0.324158 -0.484807 -0.153264 -0.256897 -0.195818 0.479257 -0.383212 -0.380847 -0.640541 -0.816145 0.288140 0.271681 0.248610 0.248213 0.253606 0.257745 0.240386 0.232827 0.232863 0.241579 0.286179 0.307622 0.00000 -9.94135 -9.93957 -9.93160 -9.92381 -9.92225 -9.91821 -9.91805 -9.90257 -7.81179 -5.83291 -5.83091 -5.82411 -0.96934 -0.92235 -0.85785 -0.79531 -0.72207 -0.71081 -0.68987 -0.65795 -0.60961 -0.58636 -0.56350 -0.52981 -0.47729 -0.46746 -0.44274 -0.42757 -0.42565 -0.41527 -0.40587 -0.38837 -0.38589 -0.38394 -0.36594 -0.35192 -0.33968 -0.33562 -0.32413 -0.32032 -0.31199 -0.27848 -0.24747 -0.24055 -0.23333 -0.22792 -0.21077 -0.20151 -0.11590 -0.07956 -0.05299 -0.03904 -0.02111 -0.00223 0.06303 0.08281 0.08835 0.10091 0.10464 0.13079 0.13431 0.14086 0.14504 0.14644 0.14898 0.15887 0.16996 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-0.05246 -0.01284 0.36662 -0.52098 -0.39217 -0.31542 -0.18009 0.62404 -0.03719 -0.26713 -0.51495 -1.12700 -0.00018 1.35334 -0.50478 -0.03436 -0.41847 -1.03754 -0.10010 0.24662 -0.17059 1.18581 -0.73969 -1.26311 1.96709 -0.99783 0.27573 -0.03447 -0.42877 -0.20285 -0.41804 0.19232 2.16601 1.73840 1.05807 0.03193 -0.09968 0.22279 -0.17060 -0.01199 -0.10112 -0.00483 0.00124 0.00308 -0.00246 0.00491 -0.00335 -0.10387 0.02645 0.17549 -0.15908 -0.03422 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 H 1S 2S 15 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|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 0.74129 1.22695 0.98273 1.00184 1.16526 0.80208 1.79337 1.80253 1.79068 0.21059 0.20929 0.21092 0.64052 0.76032 0.60583 0.38398 0.58143 0.31027 1.13281 0.85905 0.96985 1.01433 1.11584 1.16032 0.99484 0.48454 0.48166 0.42317 1.13263 0.85918 0.96004 0.96611 1.09657 1.22364 1.01860 0.42786 0.50328 0.43208 1.16019 0.82996 0.92740 0.81790 0.87837 0.78881 1.10619 0.09339 0.11255 0.25038 1.15992 0.83035 0.89818 0.83150 0.89646 0.89877 1.08138 0.17406 0.30151 0.33161 1.17447 0.81393 0.74868 0.61299 0.82358 0.83338 0.90979 0.15069 0.09355 0.06122 1.17440 0.81406 0.75532 0.52929 0.82686 0.84640 0.93667 0.10572 0.02308 0.20232 1.17440 0.81407 0.75608 0.52574 0.82601 0.88145 0.90142 0.09092 0.18691 0.04270 1.17446 0.81406 0.76205 0.38482 0.81560 0.85021 0.89542 0.06408 -0.04358 -0.16751 1.17440 0.81406 0.75316 0.54675 0.83089 0.87620 0.90087 0.17097 0.21686 0.09748 1.17440 0.81407 0.75318 0.54721 0.83106 0.85808 0.91971 0.16768 0.09082 0.19880 1.17431 0.81432 0.74859 0.69595 0.94050 0.90661 0.84327 0.19619 0.17638 0.14976 1.17419 0.81433 0.72363 0.73147 0.90190 0.90186 0.92923 0.19040 0.19690 0.23757 0.50717 0.20772 0.50983 0.21750 0.51523 0.24687 0.51481 0.24700 0.50759 0.26927 0.50414 0.23673 0.50446 0.23869 0.50894 0.26125 0.51021 0.26289 0.50607 0.25405 0.45994 0.22605 0.42102 0.14768 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 H H H H H H H H H H H H 0.780108 -0.636405 -0.620004 0.034865 -0.403732 -0.222278 -0.214120 -0.199689 0.450399 -0.381660 -0.355019 -0.645891 -0.801479 0.285119 0.272672 0.237907 0.238195 0.223137 0.259131 0.256843 0.229813 0.226903 0.239876 0.314002 0.431305 0.00000 -5.14047696e-01 -1.62690721e+00 1.73153356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3066 -4.1352 0.4401 4.3590 -68.4856 -90.6703 -85.9669 -5.7891 11.1834 -4.0763 13.2220 -8.9627 -4.2593 -5.7891 11.1834 -4.0763 80.2752 -250.2266 -114.2383 -2.5680 -108.9378 0.8878 5.3436 -89.6510 -30.0246 -1.3552 -3003.5483 -1510.4822 -777.8537 -178.1436 -99.8240 -234.8102 -144.9106 -330.6040 -212.4472 -799.1177 -626.8162 -387.2812 -67.7824 -110.5624 -80.3452 0 -969.1180927 6.096E-9 8.248E-5 9.8302334,-6.6635366,-3.1666967,-4.3040178,8.3145488,-3.030626 C01 [X(C8H12N2O2S1)] -0.5140477 -1.6269072 0.1731534 @ 0.000005766 -0.000060222 0.000152880 -0.000030812 -0.000031944 0.000002477 -0.000061185 0.000006884 0.000015449 -0.000194081 -0.000221768 0.000172370 0.000187502 0.000426043 -0.000306637 -0.000032712 -0.000031331 -0.000034343 -0.000003341 -0.000010477 -0.000015334 0.000037137 0.000009246 0.000042395 0.000006719 0.000018358 -0.000017497 0.000011042 -0.000012693 0.000015117 -0.000036371 -0.000014976 -0.000005391 0.000035024 -0.000085247 0.000134912 0.000010594 0.000012238 0.000007371 -0.000000054 -0.000015561 0.000002386 -0.000007909 0.000008486 0.000007275 0.000000492 -0.000002770 -0.000011888 0.000003181 0.000014217 0.000007989 -0.000000385 -0.000004088 -0.000024143 -0.000005090 0.000004247 -0.000019817 -0.000002392 0.000015302 -0.000008887 0.000005135 -0.000002345 -0.000005722 -0.000003179 0.000004686 -0.000013141 0.000006904 0.000002743 -0.000016658 0.000056307 0.000001592 -0.000078500 0.000011709 -0.000030618 -0.000002662 188.16279999999995 AuxInfo=1/0/N:13,10,11,7,8,9,6,3,2,1;12,5,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3;2.2,3.2/rA:25S3O1ON2N2C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s6;;s7s9;s8s9;s4;s9;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000280433 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.16279999999995 0 1 AuxInfo=1/0/N:13,10,11,7,8,9,6,3,2,1;12,5,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3;2.2,3.2/rA:25S3O1ON2N2C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s6;;s7s9;s8s9;s4;s9;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32529.inp" -scrdir="/scratch/" chk=000280433-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 000280433 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000429 0.000089 0.145176 0.034508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.526552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.6458236277 162 372 162 53 53 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 0 188.16279999999995 AuxInfo=1/0/N:13,10,11,7,8,9,6,3,2,1;12,5,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3;2.2,3.2/rA:25S3O1ON2N2C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s6;;s7s9;s8s9;s4;s9;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679817 0.000000 1.814610 2.844808 0.000000 4.486898 3.862808 3.686779 0.000000 3.214930 2.727708 2.561343 1.272232 0.000000 1.895114 2.769335 2.800362 5.019096 3.860740 0.000000 2.843584 2.986082 3.988846 5.380366 4.343980 1.406033 0.000000 2.865527 4.053531 3.111888 5.642205 4.574257 1.408098 2.463489 0.000000 4.713032 5.305285 5.305987 6.824325 5.949383 2.818355 2.467083 2.468112 0.000000 4.163429 4.372780 5.095832 6.288971 5.388366 2.422801 1.413223 2.830680 1.419111 0.000000 4.176877 5.153252 4.447961 6.511650 5.573092 2.422587 2.829612 1.411864 1.421193 2.441436 0.000000 5.332729 4.268923 4.918479 1.498449 2.369580 5.855826 5.904937 6.683426 7.537779 6.787639 7.468211 0.000000 6.230768 6.767956 6.762958 8.057903 7.293815 4.336400 3.858944 3.857404 1.518230 2.555148 2.553819 8.708171 0.000000 2.933480 2.493976 4.293204 5.255835 4.255462 2.168303 1.095575 3.445964 3.468223 2.197859 3.924658 5.537330 4.751240 0.000000 2.984400 4.419307 2.742830 5.718519 4.663078 2.177893 3.450288 1.094824 3.463710 3.924919 2.188276 6.921888 4.740798 4.339455 0.000000 5.015785 4.943619 6.045856 6.839090 6.035346 3.416840 2.172343 3.927138 2.178873 1.096473 3.436594 7.130075 2.759550 2.528888 5.021271 0.000000 5.036143 6.137123 5.053141 7.195757 6.323156 3.416876 3.926140 2.170680 2.181022 3.436429 1.096596 8.247971 2.756920 5.021039 2.514344 4.344673 0.000000 4.965813 3.645386 4.938502 2.193222 2.530130 5.528364 5.409104 6.541433 7.280010 6.359238 7.337580 1.109801 8.480621 4.868077 6.894957 6.615084 8.218544 0.000000 6.026641 4.966206 5.499600 2.109682 3.076334 6.767050 6.900533 7.586308 8.589396 7.845586 8.449067 1.104545 9.785825 6.498173 7.728320 8.204507 9.204957 1.817397 0.000000 6.056732 5.034180 5.622654 2.111262 3.083269 6.283707 6.201855 7.021820 7.586849 6.887097 7.626970 1.104457 8.615184 5.892600 7.333062 7.136022 8.363326 1.819089 1.780269 0.000000 6.729648 7.360091 6.987061 8.204122 7.529927 4.857825 4.597329 4.133099 2.180888 3.402176 2.750407 8.949195 1.104395 5.549163 4.852989 3.709367 2.571068 8.854264 10.010906 8.789748 0.000000 6.721729 7.005324 7.339804 8.205087 7.531159 4.857931 4.095953 4.631812 2.181027 2.693732 3.449287 8.681142 1.103651 4.809893 5.592509 2.464283 3.784612 8.402474 9.780014 8.493350 1.787772 0.000000 6.684491 7.330893 7.349923 8.969522 8.122359 4.830796 4.389507 4.308183 2.174486 3.139133 3.026279 9.638670 1.107329 5.262793 5.136783 3.288992 3.097304 9.355186 10.708071 9.607033 1.779548 1.781373 0.000000 2.801855 1.829484 2.815051 2.051624 1.083550 3.551614 3.813739 4.554371 5.765158 4.979967 5.561589 2.548937 7.146964 3.495807 4.813691 5.534152 6.442233 2.214276 3.313495 3.329196 7.537493 7.316187 7.918158 0.000000 2.358174 2.758971 1.082086 2.614491 1.537424 3.138546 4.079036 3.581341 5.465745 5.152922 4.771085 3.891828 6.882098 4.271955 3.401665 6.011179 5.418506 4.020218 4.499943 4.566242 7.073004 7.335081 7.598475 2.054556 0.000000 C8H12N2O2S 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 0 188.16279999999995 AuxInfo=1/0/N:13,10,11,7,8,9,6,3,2,1;12,5,4/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3;2.2,3.2/rA:25S3O1ON2N2C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s6;;s7s9;s8s9;s4;s9;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9949208 0.3399562 0.3028958 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= 5671 NPrTT= 28274 LenC2= 5091 LenP2D= 16476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.86D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -968.663302916283 -967.829022450368 0.834280465915 -968.288881275681 -0.459858825313 -965.578633791255 2.710247484426 -969.056603096245 -3.477969304990 -969.058342552555 -0.001739456310 -969.110886678299 -0.052544125744 -969.116333999438 -0.005447321139 -969.117622512473 -0.001288513035 -969.118124119277 -0.000501606803 -969.118190396978 -0.000066277702 -969.118198099644 -0.000007702665 -969.118201088318 -0.000002988675 -969.118006139112 0.000194949206 -969.118005724506 0.000000414606 -969.118006166775 -0.000000442269 -969.118006327046 -0.000000160270 -969.118006370546 -0.000000043500 -969.118006371729 -0.000000001183 -969.118006371782 -0.000000000053 -969.118006371819 -0.000000000036 -969.118006371830 -0.000000000012 -969.118006372 22 9.653035797416e+02 -4.002340966461e+03 1.206273556719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 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= 7.41D-15 1.28D-09 XBig12= 3.02D+02 7.19D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.35D+02 1.53D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 4.26D-01 1.03D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 3.51D-04 3.08D-03. 53 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 5.52D-08 2.19D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 3.29D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 7.13D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.912 4.871 115.747 -8.058 12.783 116.274 284.733 13.770 219.521 -28.099 50.953 284.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869.300S 2018-03-24T22:16:11.000+01:00 -88.21789 -18.75561 -18.74911 -14.08210 -14.06215 -9.94135 -9.93954 -9.93159 -9.92380 -9.92223 -9.91820 -9.91804 -9.90257 -7.81178 -5.83290 -5.83090 -5.82409 -0.96934 -0.92234 -0.85785 -0.79529 -0.72207 -0.71081 -0.68987 -0.65794 -0.60961 -0.58636 -0.56349 -0.52980 -0.47729 -0.46744 -0.44273 -0.42757 -0.42564 -0.41527 -0.40587 -0.38837 -0.38589 -0.38394 -0.36593 -0.35192 -0.33968 -0.33562 -0.32413 -0.32032 -0.31199 -0.27847 -0.24747 -0.24055 -0.23333 -0.22792 -0.21076 -0.20150 -0.11590 -0.07955 -0.05299 -0.03903 -0.02110 -0.00222 0.06304 0.08281 0.08835 0.10091 0.10465 0.13079 0.13433 0.14091 0.14504 0.14645 0.14899 0.15888 0.16996 0.17497 0.19170 0.20065 0.21960 0.22369 0.23869 0.24157 0.25576 0.27295 0.28268 0.29432 0.30442 0.32376 0.32977 0.33571 0.34267 0.35050 0.36278 0.37039 0.38441 0.39201 0.40365 0.40749 0.41942 0.42123 0.43558 0.45798 0.46216 0.47083 0.48726 0.50206 0.51431 0.53169 0.54204 0.56417 0.57461 0.61235 0.61483 0.61941 0.64814 0.69937 0.71635 0.72604 0.73827 0.75045 0.77121 0.79152 0.80715 0.87493 0.88162 0.88514 0.89791 0.92602 0.95962 0.97134 0.97727 0.99477 1.02344 1.02755 1.04895 1.06686 1.08507 1.10077 1.13427 1.15422 1.16594 1.20517 1.25832 1.31293 1.35097 1.41258 1.45215 1.63937 5.05948 5.07877 5.10446 7.40569 22.27837 22.50868 22.52088 22.56061 22.60403 22.64511 22.68410 22.76948 31.24396 31.50312 41.41464 41.50412 191.64704 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 H H H H H H H H H H H H 0.780112 -0.636434 -0.620058 0.034855 -0.403779 -0.221950 -0.214093 -0.199956 0.450358 -0.381656 -0.354891 -0.645780 -0.801548 0.285052 0.272690 0.237914 0.238184 0.223125 0.259106 0.256821 0.229821 0.226914 0.239879 0.314001 0.431314 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N C C C C C C C C 0.780112 -0.636434 -0.188744 0.034855 -0.089778 -0.221950 0.070959 0.072734 0.450358 -0.143742 -0.116707 0.093272 -0.104934 0.00000 7.34629962e-01 1.49001145e+00 4.25989594e-01 1.78912497e+02 4.87066180e+00 1.15747053e+02 -8.05796673e+00 1.27831930e+01 1.16274254e+02 -31.9113 -16.2160 -4.6769 -0.0020 0.0005 0.0020 10.6589 17.1785 36.5547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.5917 17.0367 36.5090 60.9019 95.0882 109.3075 124.0362 160.1575 182.0513 209.0960 223.5767 268.8260 281.8627 289.2860 352.6882 368.0991 403.7851 415.0577 509.4207 573.5585 581.2266 589.2825 624.7756 714.6808 766.6807 779.5409 819.4531 846.8882 859.6610 869.1864 957.9721 977.1977 986.7675 999.2738 1048.1354 1051.2714 1055.3433 1101.2162 1115.8218 1172.0527 1184.6681 1218.2958 1294.1491 1329.3016 1375.2788 1376.9294 1391.2817 1398.1411 1432.5055 1448.9746 1470.2179 1473.1390 1473.7289 1495.9192 1572.0839 1587.2266 1599.1122 2204.8374 2736.9926 2947.7210 2978.9481 3060.2638 3072.6027 3089.7370 3090.7572 3127.7046 3129.6204 3152.2709 3159.8318 1.0149 4.7775 3.8910 4.3921 4.5196 4.4675 2.3806 2.5221 6.1184 5.2107 1.8702 7.1577 5.8211 4.7118 9.4242 3.3006 3.0111 5.4752 3.1531 5.3992 4.3402 4.6725 7.0548 3.3192 15.4383 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