Gaussian 09 GINC-KIMIK2069 CBGUSER 000235935 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.16669999999993 0 1 AuxInfo=1/0/N:6,8,12,11,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:18SNN2N2N2CC3CC3C3C3C3HHHHHH/rB:;;;;s2;s2;s1s6;s1s4s7;s3s5s7;s2s3;s4s5;s6;s6;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15389.inp" -scrdir="/scratch/" chk=000235935.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 000235935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 11 12 8 9 6 7 11 10 11 9 12 10 12 8 13 14 9 10 15 16 17 18 1.8299 1.7567 1.4762 1.3921 1.4105 1.4034 1.3551 1.3323 1.4002 1.3757 1.3472 1.5295 1.1195 1.1154 1.4056 1.4472 1.1099 1.1102 1.0833 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 10 9 10 2 2 2 8 8 13 2 2 9 1 1 1 6 6 15 1 1 4 3 3 5 2 2 3 4 4 5 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 7 11 11 11 12 12 8 13 14 13 14 14 9 10 10 6 15 16 15 16 16 4 7 7 5 7 7 3 17 17 5 18 18 100.7697 120.7824 133.3394 105.8184 106.4931 117.0342 115.5259 110.2194 108.8363 109.5128 110.6871 110.3627 107.1559 132.4418 107.4359 120.1224 114.2245 108.7909 105.5637 110.889 110.3697 106.6053 123.9767 116.0205 119.9908 132.4316 107.9579 119.6084 112.2932 123.0201 124.6867 127.7059 114.7793 117.5134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 7 11 11 11 6 6 11 11 6 6 7 7 11 11 10 10 12 12 9 9 12 12 10 10 2 2 2 13 13 13 14 14 14 2 2 10 10 2 2 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 11 11 9 9 12 12 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 15 16 4 7 8 13 14 8 13 14 9 10 9 10 3 17 3 17 5 7 2 17 1 7 5 18 3 7 4 18 1 15 16 1 15 16 1 15 16 1 4 1 4 3 5 3 5 50.8185 -73.6596 172.2534 159.6718 -21.5892 32.4507 -89.1105 154.0468 -150.7991 87.6396 -29.2031 -2.7567 177.2489 179.6993 -0.295 -177.0154 2.9773 0.083 -179.9243 179.1133 -0.3497 0.171 -179.8214 179.0651 0.3735 0.6981 -179.7563 -179.3162 0.0962 -0.917 179.5482 -57.5706 65.7814 -176.3148 62.8843 -173.7637 -55.8599 -178.6604 -55.3084 62.5954 0.1061 178.8987 -179.9002 -1.1075 0.4067 -179.1374 -179.5885 0.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3712 LenP2D= 13165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00763 0.01105 0.01145 0.01646 0.01696 0.01762 0.01834 0.01859 0.02051 0.02124 0.03702 0.04334 0.04909 0.05065 0.06130 0.08957 0.09282 0.10726 0.12244 0.14344 0.16003 0.17040 0.19385 0.21628 0.23224 0.24390 0.24964 0.25322 0.27242 0.28401 0.29574 0.31640 0.32211 0.32574 0.32656 0.33303 0.33503 0.34298 0.35752 0.39174 0.42561 0.42767 0.44168 0.45885 0.48888 0.51945 0.53689 0.58154 RFO step: Lambda=-4.17576165D-06. 1 2 3 0.00123208 0.00000289 0.00000000 0.00000358 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.62084 3.46422 2.78765 2.62505 2.65457 2.66707 2.54882 2.55197 2.62059 2.58894 2.57483 2.92220 2.08957 2.08941 2.64766 2.69792 2.08186 2.08126 2.05696 2.06619 1.67763 2.11826 2.32298 1.83946 1.82450 2.04311 1.98508 1.91911 1.91742 1.90543 1.92560 1.90353 1.89238 2.31062 1.87031 2.10193 2.01063 1.86793 1.81850 1.93333 1.91672 1.91182 2.13315 2.07241 2.07755 2.25727 1.90777 2.11793 1.98266 2.13178 2.16873 2.24070 2.00929 2.03318 0.87211 -1.28585 2.97291 2.81251 -0.34246 0.58721 -1.53529 2.67487 -2.64200 1.51869 -0.55434 -0.03892 3.07476 -3.11420 -0.00051 -3.07106 0.07667 -0.00703 3.14069 3.10799 -0.01123 0.01136 -3.13652 3.13377 0.00560 0.00579 -3.12924 -3.11055 0.00632 -0.01165 3.12329 -1.03875 1.08425 -3.08488 1.07885 -3.08134 -0.96728 -3.12757 -1.00457 1.10949 -0.02798 3.10066 -3.13865 -0.01000 0.00737 -3.11396 3.12506 0.00373 -0.00008 -0.00054 0.00005 0.00000 -0.00009 -0.00008 -0.00004 0.00006 -0.00010 -0.00010 -0.00012 -0.00019 0.00004 -0.00006 0.00019 -0.00001 0.00002 0.00000 0.00007 -0.00006 0.00009 -0.00002 -0.00007 0.00009 0.00031 0.00020 0.00011 -0.00008 0.00004 0.00000 0.00005 0.00009 -0.00009 -0.00002 0.00008 -0.00006 0.00005 -0.00002 0.00001 0.00003 -0.00001 -0.00007 0.00018 -0.00003 -0.00015 0.00019 -0.00024 0.00005 -0.00024 0.00011 0.00013 -0.00014 0.00013 0.00002 0.00005 -0.00001 0.00007 0.00007 0.00003 0.00001 -0.00002 0.00006 0.00005 0.00001 0.00010 -0.00003 -0.00004 -0.00006 -0.00006 0.00014 -0.00002 0.00017 0.00001 0.00006 0.00015 -0.00020 -0.00004 -0.00012 -0.00008 0.00023 -0.00031 0.00020 0.00009 -0.00023 0.00032 0.00001 0.00005 -0.00002 0.00004 0.00008 0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00006 0.00002 -0.00006 0.00002 -0.00172 0.00040 0.00030 -0.00012 -0.00004 -0.00048 0.00008 0.00010 0.00058 0.00027 -0.00071 0.00056 -0.00015 -0.00022 0.00019 -0.00059 0.00005 0.00015 0.00002 -0.00011 -0.00010 0.00011 0.00017 -0.00017 -0.00015 -0.00008 -0.00005 -0.00031 0.00014 -0.00004 0.00037 -0.00046 0.00028 -0.00035 0.00006 0.00031 0.00068 0.00053 0.00083 -0.00092 -0.00058 -0.00048 0.00002 0.00030 -0.00033 -0.00026 0.00027 -0.00002 0.00001 -0.00008 0.00008 0.00012 -0.00075 0.00061 -0.00034 -0.00002 -0.00009 0.00107 0.00042 0.00003 -0.00033 -0.00074 0.00215 0.00179 0.00138 -0.00053 0.00039 -0.00215 -0.00123 0.00089 -0.00181 0.00277 0.00007 0.00150 0.00213 -0.00305 -0.00028 -0.00087 -0.00023 0.00343 -0.00471 0.00254 0.00184 -0.00416 0.00409 0.00003 0.00052 -0.00106 0.00026 0.00074 -0.00084 0.00054 0.00103 -0.00055 -0.00003 -0.00065 -0.00104 -0.00166 -0.00054 0.00004 0.00024 0.00081 0.00135 -0.00227 -0.00027 0.00018 -0.00005 0.00039 -0.00015 -0.00018 -0.00075 -0.00045 0.00056 -0.00125 0.00033 0.00020 0.00023 0.00087 0.00003 -0.00020 0.00010 0.00005 0.00080 -0.00018 -0.00047 0.00059 0.00124 0.00068 0.00047 0.00026 0.00010 -0.00016 -0.00027 0.00140 -0.00134 0.00041 0.00009 -0.00052 -0.00058 0.00002 -0.00098 0.00122 0.00067 -0.00051 0.00049 -0.00056 0.00006 0.00103 -0.00105 -0.00001 -0.00085 0.00050 0.00035 -0.00069 0.00138 -0.00068 -0.00016 -0.00136 -0.00034 0.00039 -0.00003 0.00028 0.00039 0.00206 -0.00072 -0.00061 0.00106 -0.00013 -0.00112 0.00067 -0.00032 0.00225 0.00134 0.00134 0.00044 -0.00012 0.00147 -0.00175 -0.00082 -0.00159 -0.00117 0.00075 -0.00136 0.00145 -0.00033 0.00002 0.00216 0.00048 0.00104 0.00164 0.00059 0.00115 0.00175 -0.00034 0.00021 0.00081 0.00023 -0.00017 0.00131 0.00091 -0.00072 0.00071 -0.00155 -0.00012 -0.00037 -0.00187 0.00003 0.00006 -0.00009 -0.00010 -0.00006 -0.00007 -0.00017 -0.00018 -0.00015 -0.00069 0.00018 -0.00003 0.00042 0.00028 0.00008 -0.00004 0.00012 -0.00006 0.00069 -0.00006 -0.00030 0.00043 0.00108 0.00060 0.00042 -0.00004 0.00024 -0.00020 0.00010 0.00095 -0.00105 0.00005 0.00015 -0.00020 0.00010 0.00055 -0.00015 0.00030 0.00009 -0.00099 0.00051 -0.00026 -0.00026 0.00076 -0.00078 -0.00003 -0.00084 0.00042 0.00043 -0.00057 0.00064 -0.00006 -0.00050 -0.00138 -0.00044 0.00146 0.00040 0.00031 0.00006 0.00132 0.00143 0.00118 0.00244 -0.00066 -0.00073 -0.00148 -0.00155 0.00313 -0.00047 0.00411 0.00050 0.00138 0.00360 -0.00479 -0.00110 -0.00246 -0.00140 0.00419 -0.00608 0.00398 0.00152 -0.00414 0.00624 0.00051 0.00155 0.00058 0.00085 0.00189 0.00091 0.00020 0.00124 0.00026 0.00020 -0.00082 0.00027 -0.00075 -0.00126 0.00075 -0.00131 0.00069 3.62047 3.46235 2.78768 2.62511 2.65448 2.66697 2.54876 2.55189 2.62042 2.58877 2.57468 2.92151 2.08975 2.08939 2.64808 2.69820 2.08194 2.08122 2.05708 2.06613 1.67832 2.11820 2.32268 1.83989 1.82558 2.04371 1.98550 1.91906 1.91766 1.90523 1.92570 1.90447 1.89133 2.31068 1.87046 2.10172 2.01073 1.86848 1.81835 1.93364 1.91681 1.91084 2.13365 2.07215 2.07729 2.25803 1.90700 2.11790 1.98182 2.13220 2.16916 2.24013 2.00993 2.03312 0.87161 -1.28724 2.97247 2.81397 -0.34206 0.58752 -1.53523 2.67619 -2.64057 1.51987 -0.55190 -0.03959 3.07404 -3.11568 -0.00206 -3.06792 0.07620 -0.00292 3.14120 3.10937 -0.00763 0.00657 -3.13761 3.13131 0.00420 0.00997 -3.13531 -3.10656 0.00784 -0.01580 3.12953 -1.03824 1.08580 -3.08430 1.07970 -3.07945 -0.96636 -3.12737 -1.00333 1.10976 -0.02778 3.09985 -3.13838 -0.01075 0.00611 -3.11322 3.12375 0.00442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000537 0.000120 0.006043 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.193534e-06 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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 11 12 8 9 6 7 11 10 11 9 12 10 12 8 13 14 9 10 15 16 17 18 1.9161 1.8332 1.4752 1.3891 1.4047 1.4114 1.3488 1.3504 1.3868 1.37 1.3625 1.5464 1.1058 1.1057 1.4011 1.4277 1.1017 1.1014 1.0885 1.0934 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 8 6 6 7 10 9 10 2 2 2 8 8 13 2 2 9 1 1 1 6 6 15 1 1 4 3 3 5 2 2 3 4 4 5 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 7 11 11 11 12 12 8 13 14 13 14 14 9 10 10 6 15 16 15 16 16 4 7 7 5 7 7 3 17 17 5 18 18 96.1209 121.3674 133.0971 105.3934 104.5359 117.0615 113.7366 109.9567 109.8598 109.1729 110.329 109.0641 108.4255 132.389 107.1612 120.4316 115.2006 107.0245 104.1923 110.7719 109.8197 109.5394 122.2204 118.7403 119.0349 129.3319 109.3074 121.3485 113.5978 122.142 124.2592 128.3825 115.1238 116.4926 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 9 9 8 8 7 7 7 11 11 11 6 6 11 11 6 6 7 7 11 11 10 10 12 12 9 9 12 12 10 10 2 2 2 13 13 13 14 14 14 2 2 10 10 2 2 9 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 11 11 9 9 12 12 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 6 15 16 4 7 8 13 14 8 13 14 9 10 9 10 3 17 3 17 5 7 2 17 1 7 5 18 3 7 4 18 1 15 16 1 15 16 1 15 16 1 4 1 4 3 5 3 49.9683 -73.674 170.335 161.1451 -19.6216 33.6444 -87.9655 153.2586 -151.3753 87.0147 -31.7612 -2.2301 176.171 -178.4304 -0.0293 -175.9586 4.3927 -0.403 179.9484 178.0748 -0.6435 0.6509 -179.7091 179.5517 0.3207 0.3317 -179.292 -178.2213 0.3624 -0.6677 178.9515 -59.516 62.1229 -176.7503 61.8135 -176.5476 -55.4208 -179.1965 -57.5575 63.5692 -1.6031 177.655 -179.8313 -0.5732 0.4223 -178.4169 179.0528 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 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0.63797 1.12864 0.29767 0.42223 0.66175 -0.61576 0.27935 0.77535 -0.50943 0.45999 0.12983 1.44464 0.44760 0.27516 -0.01657 0.65881 0.40729 -1.57314 -0.27629 0.31702 -0.52504 0.23055 0.54825 0.30576 -0.54964 -0.35294 -1.55886 3.42686 -0.69606 1.17491 -0.76192 0.53791 -0.67564 -0.00214 -0.05968 -0.01445 -0.15266 -0.15039 -0.05104 -0.01111 0.02624 0.01909 -0.01243 0.01107 -0.04118 -0.06030 -0.04858 0.04034 -0.03209 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74105 1.22734 0.97784 1.00707 1.08774 0.81969 1.79016 1.79836 1.80832 0.21162 0.21055 0.20894 0.60141 0.70495 0.83166 0.24889 0.55486 0.81153 1.15921 0.83097 0.82882 0.71468 0.97615 0.97874 1.12766 0.07260 0.08488 0.40710 1.15985 0.83026 0.89265 0.77471 1.00610 1.02022 0.86846 0.05462 0.14677 0.29051 1.15974 0.83034 0.88606 0.75114 0.91221 1.15726 0.85821 -0.14458 0.27147 0.28363 1.15977 0.83032 0.89217 0.73682 1.12045 0.96101 0.84127 0.21958 -0.09382 0.27967 1.17431 0.81429 0.73277 0.62610 0.77013 0.90865 0.95666 0.08482 0.07249 0.18554 1.17421 0.81404 0.75682 0.27373 0.87249 0.90523 0.85851 -0.03173 -0.13350 0.21710 1.17425 0.81424 0.71492 0.79280 0.91428 0.83319 0.93173 0.21680 0.08780 0.25115 1.17426 0.81405 0.74982 0.57302 0.90206 0.90898 0.81524 -0.02183 0.19939 0.24101 1.17432 0.81411 0.76876 0.35059 0.88831 0.86786 0.82119 0.15301 0.03398 0.21260 1.17446 0.81417 0.78192 0.43531 0.85940 0.88642 0.80701 0.11382 0.11523 0.21409 1.17448 0.81423 0.78099 0.49415 0.90905 0.87957 0.75921 0.18968 0.18258 0.21297 0.50433 0.23863 0.50637 0.26010 0.50400 0.20574 0.50254 0.21722 0.51153 0.21589 0.50945 0.24123 7.2311 -1.5301 0.1392 7.3925 -71.2513 -84.5181 -76.3808 -11.7579 1.5108 1.2055 6.1321 -7.1347 1.0026 -11.7579 1.5108 1.2055 10.4359 -68.0473 1.9746 3.4556 3.2906 1.9013 -13.0780 -13.4767 -0.6070 0.8472 -1320.7443 -1166.6859 -106.1632 -116.2926 14.0731 -124.0919 5.9611 5.3339 9.2044 -417.7004 -251.9177 -214.2433 8.5864 3.1787 -19.6599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:6,8,12,11,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:18SNN2N2N2CC3CC3C3C3C3HHHHHH/rB:;;;;s2;s2;s1s6;s1s4s7;s3s5s7;s2s3;s4s5;s6;s6;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.271315 0.000000 5.085332 2.304220 0.000000 2.797170 3.718271 4.170238 0.000000 4.682486 3.569203 2.513936 2.475084 0.000000 2.930140 1.475161 3.749885 4.447026 4.899205 0.000000 2.791708 1.389116 2.315732 2.371358 2.439325 2.497804 0.000000 1.916067 2.474769 4.685945 4.081461 5.204417 1.546363 2.842576 0.000000 1.833188 2.552813 3.637590 1.350443 2.850332 3.109974 1.401080 2.789436 0.000000 4.134046 2.266769 1.411352 2.780121 1.370009 3.677397 1.427678 4.220599 2.455122 0.000000 4.634043 1.404740 1.348777 4.524838 3.528176 2.642163 2.222361 3.815744 3.610051 2.183271 0.000000 4.063851 4.024511 3.658190 1.386754 1.362542 5.102673 2.661374 5.047349 2.334689 2.288287 4.409124 0.000000 3.150411 2.122986 4.221811 4.771640 5.311438 1.105754 3.004272 2.191347 3.485546 4.145374 3.149913 5.464334 0.000000 3.890704 2.114224 4.128464 5.434151 5.658898 1.105670 3.357142 2.175007 4.109703 4.358085 2.854872 6.004437 1.793894 0.000000 2.474074 2.757588 4.715188 4.218470 5.208446 2.193915 3.040563 1.101672 3.045867 4.271356 3.935625 5.090545 3.107480 2.505984 0.000000 2.432916 3.425946 5.700411 4.986750 6.272781 2.181544 3.900024 1.101356 3.737841 5.290965 4.726269 6.049949 2.497468 2.530682 1.799521 0.000000 5.445477 2.187487 2.158002 5.598321 4.553595 2.996737 3.262898 4.341828 4.621476 3.239856 1.088498 5.490550 3.427433 2.829510 4.457777 5.107471 0.000000 4.895947 5.116835 4.578891 2.099072 2.093117 6.180995 3.754138 6.047776 3.299246 3.279160 5.443945 1.093383 6.511514 7.093054 6.063415 7.019485 6.514458 0.000000 1.2753682 0.9454252 0.5533032 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3707 LenP2D= 13141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.75D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -886.540152418246 -886.489454749778 0.050697668468 -886.635674825454 -0.146220075676 -886.641778479264 -0.006103653810 -886.671137283611 -0.029358804347 -886.672550595134 -0.001413311523 -886.672731971457 -0.000181376323 -886.672762256404 -0.000030284947 -886.672766850752 -0.000004594349 -886.672778501527 -0.000011650774 -886.672778403486 0.000000098041 -886.672778632172 -0.000000228687 -886.672778752971 -0.000000120798 -886.672778775713 -0.000000022742 -886.672778776363 -0.000000000651 -886.672778776444 -0.000000000080 -886.672778776440 0.000000000004 -886.672778776444 -0.000000000005 -886.672778776 18 8.836177867027e+02 -3.616445067548e+03 1.079277050841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84493027e+00 -6.01981761e-01 5.47649687e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.017570484 0.047230445 -0.011659786 -0.003152430 0.001090487 0.001916387 -0.003582449 -0.009574997 0.000058858 -0.018800911 0.006383354 0.000509771 -0.005104082 -0.015222160 0.000841015 0.006904059 -0.015581727 -0.010510000 -0.017356856 -0.011008672 0.002611691 0.014169042 -0.011923272 0.016539155 -0.004385179 -0.027429639 0.001888365 0.023646101 0.014013055 -0.000988515 -0.010700532 0.015309335 -0.000246850 0.005505155 0.011592501 -0.001027911 -0.000959888 0.000857875 0.007461302 -0.004142330 0.004394981 -0.001239836 -0.001139543 -0.001331567 -0.003986869 -0.005416148 -0.001559763 -0.001950150 0.001631725 -0.002732846 0.000000435 0.005313781 -0.004507391 -0.000217062 0.047230445 0.011506259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.680427667401 -886.680467946448 -0.000040279047 -886.680458890668 0.000009055780 -886.680470018084 -0.000011127416 -886.680470283142 -0.000000265057 -886.680470323458 -0.000000040317 -886.680470326529 -0.000000003071 -886.680470326829 -0.000000000299 -886.680470326846 -0.000000000017 -886.680470326844 0.000000000002 -886.680470327 10 8.834742637916e+02 -3.604862481259e+03 1.073593997235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74110 1.22726 0.97892 1.00663 1.09283 0.84683 1.78911 1.79612 1.80872 0.21215 0.21132 0.20926 0.58179 0.66949 0.83137 0.29735 0.55635 0.84763 1.15920 0.83097 0.82875 0.71075 0.97740 0.97917 1.13209 0.07318 0.08111 0.40741 1.15989 0.83019 0.89695 0.78193 1.00609 1.00964 0.86995 0.05373 0.14301 0.28850 1.15977 0.83032 0.88772 0.75355 0.91104 1.15388 0.85662 -0.14195 0.27201 0.28806 1.15982 0.83025 0.89664 0.75048 1.10976 0.96008 0.83692 0.20939 -0.07883 0.27743 1.17430 0.81429 0.73476 0.62386 0.76973 0.90739 0.96172 0.08226 0.07147 0.18460 1.17420 0.81402 0.75899 0.25403 0.87653 0.90731 0.86378 -0.04921 -0.16017 0.21331 1.17434 0.81423 0.71610 0.79510 0.90783 0.80615 0.92317 0.22326 0.09642 0.24566 1.17435 0.81407 0.74316 0.62240 0.87922 0.89578 0.80272 -0.00371 0.18092 0.23856 1.17432 0.81406 0.77060 0.34947 0.89594 0.86896 0.82078 0.15457 0.03523 0.21468 1.17445 0.81416 0.78195 0.43318 0.86677 0.88809 0.80344 0.11509 0.11710 0.21141 1.17448 0.81422 0.78220 0.48871 0.91632 0.87768 0.75801 0.19132 0.18422 0.21466 0.50945 0.23012 0.50969 0.25516 0.50704 0.20313 0.50707 0.22029 0.51046 0.22074 0.51400 0.23273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N N N C C C C C C C H H H H H H 0.295772 -0.180045 -0.039886 0.028977 0.048062 -0.324384 0.347209 -0.702255 -0.347472 -0.098601 -0.205651 -0.401819 0.260422 0.235145 0.289825 0.272641 0.268796 0.253266 0.00000 2.81931885e+00 -6.02029149e-01 2.71391019e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1660 -1.5302 0.0690 7.3279 -71.4520 -84.3312 -76.4842 -11.7778 1.3837 1.1511 5.9704 -6.9087 0.9383 -11.7778 1.3837 1.1511 8.1467 -70.0147 1.4149 3.6014 1.7646 0.9974 -13.8050 -15.1960 -1.2860 0.5746 -1334.4970 -1189.8409 -106.5957 -129.0065 13.5411 -130.5030 7.2038 5.7475 11.1458 -425.5686 -255.0814 -219.4438 8.3680 2.6105 -24.2364 0 -886.6804703 7.472E-9 2.864E-4 4.4388795,-5.136466,0.6975865,-8.7564807,1.028728,0.8558074 C01 [X(C7H6N4S1)] 2.8193188 -0.6020291 0.0271391 @ -0.000429767 -0.000380193 0.000036141 -0.000280608 0.000039356 -0.000186092 0.000299404 0.000376263 -0.000546434 -0.000136888 -0.000337950 0.000255464 0.000275671 0.000160135 0.000314054 0.000096242 0.000242701 0.000172000 0.000027005 -0.000326135 0.000021053 -0.000254563 -0.000107074 -0.000253061 0.000650812 0.000658869 0.000078948 -0.000459590 -0.000000097 0.000315762 0.000126423 -0.000224420 0.000473771 -0.000186202 0.000129988 -0.001002355 0.000115288 -0.000078322 -0.000012999 -0.000046220 -0.000042666 -0.000146972 0.000115408 0.000001994 0.000038334 0.000013801 -0.000004724 0.000085020 0.000038960 -0.000055453 0.000024351 0.000034823 -0.000052272 0.000333015 172.16669999999993 AuxInfo=1/0/N:6,8,12,11,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:18SNN2N2N2CC3CC3C3C3C3HHHHHH/rB:;;;;s2;s2;s1s6;s1s4s7;s3s5s7;s2s3;s4s5;s6;s6;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000235935 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6N4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.16669999999993 0 1 AuxInfo=1/0/N:6,8,12,11,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:18SNN2N2N2CC3CC3C3C3C3HHHHHH/rB:;;;;s2;s2;s1s6;s1s4s7;s3s5s7;s2s3;s4s5;s6;s6;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15791.inp" -scrdir="/scratch/" chk=000235935-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 000235935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000970 0.000293 0.007489 0.002193 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.046944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.1137180953 140 324 140 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:6,8,12,11,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:18SNN2N2N2CC3CC3C3C3C3HHHHHH/rB:;;;;s2;s2;s1s6;s1s4s7;s3s5s7;s2s3;s4s5;s6;s6;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.271315 0.000000 5.085332 2.304220 0.000000 2.797171 3.718271 4.170237 0.000000 4.682487 3.569203 2.513935 2.475084 0.000000 2.930141 1.475161 3.749884 4.447026 4.899205 0.000000 2.791709 1.389116 2.315731 2.371358 2.439325 2.497804 0.000000 1.916067 2.474770 4.685945 4.081462 5.204418 1.546363 2.842577 0.000000 1.833189 2.552813 3.637589 1.350444 2.850333 3.109974 1.401080 2.789436 0.000000 4.134047 2.266769 1.411351 2.780121 1.370010 3.677397 1.427677 4.220599 2.455122 0.000000 4.634044 1.404740 1.348777 4.524838 3.528176 2.642163 2.222361 3.815744 3.610050 2.183270 0.000000 4.063852 4.024511 3.658190 1.386754 1.362543 5.102674 2.661374 5.047350 2.334689 2.288288 4.409124 0.000000 3.150411 2.122986 4.221811 4.771640 5.311438 1.105754 3.004272 2.191347 3.485545 4.145373 3.149913 5.464334 0.000000 3.890705 2.114224 4.128465 5.434151 5.658899 1.105671 3.357142 2.175007 4.109703 4.358085 2.854872 6.004438 1.793895 0.000000 2.474073 2.757588 4.715187 4.218469 5.208446 2.193915 3.040563 1.101672 3.045866 4.271356 3.935625 5.090545 3.107480 2.505984 0.000000 2.432916 3.425946 5.700411 4.986751 6.272782 2.181545 3.900025 1.101356 3.737841 5.290966 4.726269 6.049950 2.497468 2.530682 1.799521 0.000000 5.445477 2.187487 2.158002 5.598321 4.553595 2.996737 3.262898 4.341828 4.621475 3.239855 1.088498 5.490550 3.427433 2.829510 4.457777 5.107471 0.000000 4.895948 5.116834 4.578891 2.099072 2.093117 6.180995 3.754138 6.047777 3.299246 3.279160 5.443945 1.093383 6.511513 7.093054 6.063415 7.019485 6.514458 0.000000 C7H6N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:6,8,12,11,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:18SNN2N2N2CC3CC3C3C3C3HHHHHH/rB:;;;;s2;s2;s1s6;s1s4s7;s3s5s7;s2s3;s4s5;s6;s6;s8;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.2753682 0.9454250 0.5533031 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= 3916 NPrTT= 19970 LenC2= 3707 LenP2D= 13141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.75D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -886.547767468724 -886.478514361607 0.069253107117 -886.643219370679 -0.164705009072 -886.649013497490 -0.005794126811 -886.678891086643 -0.029877589153 -886.680286015538 -0.001394928895 -886.680547637795 -0.000261622257 -886.680574319255 -0.000026681460 -886.680579741893 -0.000005422638 -886.680482160163 0.000097581731 -886.680482000760 0.000000159403 -886.680482321177 -0.000000320417 -886.680482402987 -0.000000081810 -886.680482420604 -0.000000017616 -886.680482421188 -0.000000000584 -886.680482421269 -0.000000000081 -886.680482421304 -0.000000000036 -886.680482421286 0.000000000018 -886.680482421 18 8.834741960920e+02 -3.604862237131e+03 1.073593840523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120487. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.59D-15 1.75D-09 XBig12= 3.63D+02 1.31D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 1.58D+02 2.19D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 1.13D+00 1.26D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 1.81D-03 5.10D-03. 47 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 3.98D-07 6.79D-05. 13 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 3.58D-11 8.52D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 4.48D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.909 -6.652 136.890 1.244 1.952 55.043 317.185 -4.172 303.195 8.673 8.878 88.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581S 2017-12-16T20:03:03.000+01:00 -88.12179 -14.09395 -14.02097 -14.01692 -14.01576 -9.99779 -9.99341 -9.99328 -9.98011 -9.97213 -9.97191 -9.97089 -7.72238 -5.74539 -5.74097 -5.73163 -0.97848 -0.91412 -0.86493 -0.82237 -0.76617 -0.74263 -0.68248 -0.63903 -0.60432 -0.59640 -0.54447 -0.52077 -0.49336 -0.46768 -0.46163 -0.43879 -0.42489 -0.41416 -0.39926 -0.39147 -0.36760 -0.35540 -0.32746 -0.31639 -0.26144 -0.25658 -0.25569 -0.24040 -0.22140 -0.21101 -0.09263 -0.05999 -0.03658 -0.02362 0.00045 0.05518 0.06633 0.07061 0.07855 0.09361 0.11405 0.12595 0.13275 0.14541 0.15112 0.16742 0.18945 0.19304 0.20304 0.21888 0.22333 0.24203 0.24655 0.25561 0.26278 0.27630 0.29027 0.29705 0.30531 0.30987 0.32993 0.34773 0.35425 0.36540 0.37241 0.38225 0.39371 0.39881 0.43711 0.45044 0.47809 0.48337 0.48967 0.51980 0.55229 0.57273 0.58449 0.59273 0.59447 0.62144 0.63392 0.64655 0.65799 0.66471 0.68959 0.70645 0.73716 0.79489 0.81147 0.81518 0.84643 0.86893 0.90437 0.91363 0.94450 0.99082 1.04780 1.06021 1.08213 1.10126 1.13084 1.15623 1.18908 1.22214 1.36840 1.39652 1.42449 1.49121 5.09905 5.11280 5.19376 7.43182 22.33117 22.43557 22.46622 22.47927 22.55978 22.57885 22.67028 31.46493 31.48638 31.50634 31.54220 191.68610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N N N C C C C C C C H H H H H H 0.295776 -0.180015 -0.039864 0.028995 0.048085 -0.324436 0.347300 -0.702258 -0.347475 -0.098666 -0.205671 -0.401890 0.260431 0.235147 0.289833 0.272654 0.268784 0.253271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N N C C C C C C C 0.295776 -0.180015 -0.039864 0.028995 0.048085 0.171141 0.347300 -0.139772 -0.347475 -0.098666 0.063113 -0.148619 0.00000 -2.50130852e+00 1.43324176e+00 3.10873371e-02 1.44909070e+02 -6.65238513e+00 1.36889967e+02 1.24367722e+00 1.95239690e+00 5.50431577e+01 -5.5958 -0.0020 -0.0017 -0.0014 7.0610 10.1910 112.3173 142.2462 212.2793 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 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 112.3109 142.2457 212.2790 261.7857 305.5548 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