Gaussian 09 GINC-KIMIK2072 CBGUSER 000067496 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.19609999999994 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,14,4,5,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22SNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s1s4;s2s3;s1s6;s4;s5;s7;s8;s9s11;s10;s3s13;s2;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25252.inp" -scrdir="/scratch/" chk=000067496.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000067496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 5 7 4 6 15 6 14 5 8 9 7 10 11 16 12 17 13 18 12 19 20 14 21 22 1.7839 1.7804 1.4021 1.4023 1.0133 1.3597 1.3509 1.4033 1.4051 1.4031 1.3984 1.4001 1.3945 1.088 1.3944 1.0881 1.3878 1.0878 1.3902 1.086 1.086 1.3789 1.0837 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 6 2 2 5 1 1 4 2 2 3 1 1 6 4 4 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 14 3 3 13 1 2 2 2 3 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 13 13 13 14 14 14 7 6 15 15 14 5 8 8 4 9 9 3 7 7 6 10 10 11 16 16 12 17 17 13 18 18 12 19 19 11 20 20 14 21 21 13 22 22 103.1161 128.1948 116.834 114.9712 118.3108 121.9235 119.1659 118.9106 122.3259 117.9116 119.7625 117.5074 120.8993 121.5933 123.5404 118.1324 118.3272 120.9823 120.1959 118.8219 120.6033 120.849 118.5477 120.3324 120.9415 118.7261 119.8455 120.04 120.1145 119.8959 120.0161 120.088 117.5653 121.1476 121.2871 123.8711 115.1893 120.9396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 5 5 6 6 15 15 4 4 15 15 14 14 6 6 2 2 8 8 2 2 5 5 1 1 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 7 7 18 18 8 8 19 19 10 10 21 21 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 5 5 7 7 4 4 4 4 6 6 6 6 6 6 14 14 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 4 9 6 10 5 8 5 8 3 7 3 7 2 7 13 22 1 9 1 9 11 16 11 16 12 17 12 17 1 10 1 10 13 18 13 18 12 19 12 19 11 20 11 20 14 21 14 21 9 20 9 20 3 22 3 22 0.0008 -179.9951 -0.0132 179.9979 -0.0091 179.9817 179.9718 -0.0374 179.9721 -0.0043 -0.0091 -179.9855 -179.9861 -0.0099 -0.0063 -180.0 0.0092 -179.995 -179.9816 0.0142 179.9994 0.0064 -0.0096 179.9975 179.9815 -0.0128 -0.0144 179.9912 0.0159 -179.9952 -179.9596 0.0293 179.9563 -0.0176 -0.0332 179.9929 0.0048 -179.9978 179.9979 -0.0048 0.0096 -179.9964 -179.9959 -0.0019 0.0182 -179.9848 179.9926 -0.0104 -0.0048 -179.9987 179.9979 0.004 0.0021 179.9954 -179.9949 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 5030 LenP2D= 17217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.77D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01094 0.01662 0.01724 0.01754 0.01863 0.01877 0.01951 0.02017 0.02087 0.02095 0.02104 0.02167 0.02177 0.02182 0.02197 0.02216 0.02304 0.02327 0.02360 0.14438 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16132 0.18650 0.22024 0.22268 0.22628 0.23362 0.23679 0.24753 0.24999 0.25097 0.25405 0.27432 0.35044 0.35063 0.35100 0.35279 0.35330 0.35502 0.35687 0.39459 0.41485 0.42127 0.43741 0.43939 0.44854 0.45158 0.45426 0.45816 0.46260 0.46975 0.47783 0.50616 0.52460 0.54507 RFO step: Lambda=-2.51804045D-05. 1 2 3 0.00159334 0.00000347 0.00000000 0.00000264 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.47569 3.46201 2.66570 2.64108 1.93254 2.57540 2.58091 2.69042 2.68091 2.66272 2.69547 2.65853 2.66708 2.07297 2.67403 2.07133 2.68252 2.07027 2.66802 2.06945 2.06842 2.66309 2.06662 2.06970 1.76702 2.22997 2.06768 1.98554 2.06961 2.13467 2.07567 2.07284 2.14696 2.04098 2.09524 2.00289 2.14093 2.13937 2.14681 2.07635 2.06002 2.11136 2.07636 2.09547 2.10872 2.08425 2.09022 2.09021 2.09325 2.09973 2.09409 2.08797 2.10112 2.08411 2.09198 2.10710 2.06327 2.11075 2.10917 2.14389 2.02000 2.11930 0.00016 -3.14146 -0.00027 3.14139 -0.00014 3.14147 3.14140 -0.00018 -3.14151 0.00001 0.00014 -3.14153 3.14147 -0.00005 -0.00003 3.14156 0.00001 -3.14156 -3.14159 0.00003 3.14155 -0.00004 -0.00003 3.14156 -3.14157 0.00000 0.00001 3.14157 0.00022 -3.14144 -3.14145 0.00007 3.14151 -0.00011 -0.00002 3.14154 0.00000 3.14159 -3.14159 -0.00001 -0.00003 3.14157 3.14158 0.00000 -0.00005 3.14157 3.14157 0.00000 0.00003 -3.14158 -3.14155 0.00003 0.00008 -3.14151 -3.14154 0.00006 0.00156 0.00146 -0.00102 -0.00024 -0.00002 0.00036 -0.00025 -0.00078 0.00016 -0.00035 -0.00057 -0.00093 -0.00054 -0.00011 -0.00025 -0.00012 -0.00028 -0.00009 -0.00035 -0.00011 -0.00019 -0.00078 -0.00022 -0.00016 -0.00042 0.00015 0.00023 -0.00038 -0.00007 0.00025 0.00021 -0.00045 -0.00004 -0.00054 0.00058 -0.00003 0.00054 -0.00051 -0.00048 -0.00004 0.00052 0.00006 -0.00014 0.00008 -0.00026 0.00011 0.00015 -0.00008 0.00008 -0.00001 0.00017 -0.00015 -0.00002 -0.00010 0.00001 0.00009 -0.00003 -0.00005 0.00008 0.00016 -0.00019 0.00003 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00910 0.00827 -0.00103 -0.00069 0.00028 0.00020 0.00153 -0.00130 -0.00010 -0.00141 0.00051 -0.00118 -0.00034 0.00019 0.00014 0.00032 0.00017 -0.00006 -0.00072 0.00031 0.00008 -0.00073 0.00074 -0.00042 -0.00227 0.00047 0.00285 -0.00331 0.00036 0.00037 0.00093 -0.00130 0.00067 -0.00192 0.00125 -0.00113 0.00273 -0.00160 -0.00196 0.00088 0.00109 0.00044 -0.00236 0.00191 0.00020 -0.00174 0.00154 0.00063 -0.00075 0.00012 0.00047 -0.00053 0.00006 -0.00106 -0.00001 0.00107 -0.00099 0.00023 0.00076 0.00051 0.00061 -0.00113 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00006 0.00008 0.00006 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00005 0.00004 0.00004 0.00003 -0.00004 -0.00003 -0.00006 -0.00006 0.00007 0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00072 0.00093 -0.00206 -0.00027 -0.00013 0.00087 -0.00168 -0.00084 0.00083 0.00036 -0.00150 -0.00160 -0.00093 -0.00043 -0.00041 -0.00058 -0.00040 -0.00014 0.00011 -0.00053 -0.00064 -0.00092 -0.00131 -0.00002 0.00002 0.00000 0.00010 -0.00010 -0.00034 0.00077 0.00046 -0.00123 -0.00072 -0.00136 0.00208 0.00026 0.00060 -0.00086 -0.00066 -0.00100 0.00166 -0.00015 0.00083 -0.00068 -0.00168 0.00191 -0.00024 -0.00137 0.00120 0.00018 0.00064 -0.00064 0.00000 0.00033 -0.00012 -0.00021 0.00058 -0.00057 -0.00001 0.00032 -0.00185 0.00153 0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00007 0.00007 0.00002 -0.00005 0.00008 -0.00013 0.00000 0.00013 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00008 -0.00009 0.00006 0.00004 -0.00012 0.00000 -0.00010 0.00002 0.00002 0.00002 0.00001 0.00000 0.00005 0.00002 0.00001 -0.00001 0.00011 0.00007 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00001 -0.00006 -0.00006 -0.00003 -0.00003 0.00982 0.00920 -0.00309 -0.00096 0.00015 0.00107 -0.00015 -0.00214 0.00073 -0.00104 -0.00099 -0.00277 -0.00127 -0.00024 -0.00027 -0.00026 -0.00022 -0.00020 -0.00061 -0.00022 -0.00056 -0.00165 -0.00057 -0.00044 -0.00225 0.00046 0.00295 -0.00341 0.00003 0.00113 0.00140 -0.00253 -0.00005 -0.00328 0.00333 -0.00087 0.00333 -0.00246 -0.00262 -0.00013 0.00275 0.00030 -0.00153 0.00123 -0.00148 0.00017 0.00130 -0.00074 0.00045 0.00030 0.00111 -0.00117 0.00006 -0.00073 -0.00013 0.00086 -0.00041 -0.00034 0.00075 0.00083 -0.00124 0.00040 0.00007 0.00005 0.00002 0.00003 -0.00002 -0.00005 0.00013 0.00010 0.00002 0.00012 -0.00012 -0.00002 0.00013 0.00003 0.00001 0.00001 -0.00008 -0.00006 -0.00005 -0.00003 0.00005 0.00004 0.00002 0.00001 0.00002 0.00005 0.00001 0.00003 -0.00011 -0.00012 0.00000 -0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00006 -0.00003 -0.00003 3.48550 3.47121 2.66261 2.64012 1.93269 2.57647 2.58076 2.68828 2.68164 2.66168 2.69448 2.65576 2.66581 2.07273 2.67376 2.07107 2.68230 2.07007 2.66741 2.06923 2.06786 2.66144 2.06605 2.06926 1.76477 2.23043 2.07062 1.98213 2.06964 2.13581 2.07707 2.07031 2.14691 2.03770 2.09857 2.00202 2.14425 2.13691 2.14420 2.07622 2.06277 2.11166 2.07483 2.09670 2.10724 2.08442 2.09152 2.08946 2.09370 2.10002 2.09521 2.08680 2.10118 2.08338 2.09185 2.10796 2.06286 2.11041 2.10992 2.14472 2.01876 2.11970 0.00023 -3.14141 -0.00024 3.14142 -0.00015 3.14142 3.14153 -0.00008 -3.14149 0.00013 0.00002 -3.14155 -3.14159 -0.00002 -0.00002 3.14157 -0.00007 3.14157 3.14155 -0.00001 -3.14158 0.00000 -0.00001 3.14157 -3.14154 0.00005 0.00001 -3.14158 0.00011 -3.14156 -3.14146 0.00006 3.14147 -0.00008 -0.00005 3.14158 0.00002 -3.14159 -3.14156 0.00002 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14158 3.14156 -0.00003 -0.00001 3.14159 -3.14159 0.00001 0.00003 -3.14156 -3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001558 0.000316 0.007798 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.834740e-05 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 1 1 2 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 5 7 4 6 15 6 14 5 8 9 7 10 11 16 12 17 13 18 12 19 20 14 21 22 1.8393 1.832 1.4106 1.3976 1.0227 1.3628 1.3658 1.4237 1.4187 1.4091 1.4264 1.4068 1.4114 1.097 1.415 1.0961 1.4195 1.0955 1.4119 1.0951 1.0946 1.4092 1.0936 1.0952 -DE/DX = 0.0016|-DE/DX = 0.0015|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 4 4 6 6 2 2 5 1 1 4 2 2 3 1 1 6 4 4 11 5 5 12 7 7 13 8 8 12 9 9 11 10 10 14 3 3 13 1 2 2 2 3 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 13 13 13 14 14 14 7 6 15 15 14 5 8 8 4 9 9 3 7 7 6 10 10 11 16 16 12 17 17 13 18 18 12 19 19 11 20 20 14 21 21 13 22 22 101.2428 127.7679 118.4692 113.7629 118.58 122.3079 118.9272 118.765 123.012 116.9394 120.0486 114.7571 122.6661 122.5768 123.0034 118.9659 118.0307 120.9721 118.9665 120.0614 120.8208 119.4187 119.7605 119.7601 119.9344 120.3055 119.9828 119.632 120.3853 119.4108 119.8613 120.7278 118.2165 120.9369 120.8466 122.8359 115.7374 121.4267 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 5 5 6 6 15 15 4 4 15 15 14 14 6 6 2 2 8 8 2 2 5 5 1 1 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 7 7 18 18 8 8 19 19 10 10 21 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 5 5 7 7 4 4 4 4 6 6 6 6 6 6 14 14 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 4 9 6 10 5 8 5 8 3 7 3 7 2 7 13 22 1 9 1 9 11 16 11 16 12 17 12 17 1 10 1 10 13 18 13 18 12 19 12 19 11 20 11 20 14 21 14 21 9 20 9 20 3 22 3 0.0089 -179.9923 -0.0154 179.9884 -0.0078 179.9928 179.989 -0.0104 -179.9951 0.0006 0.008 -179.9964 -180.0072 -0.0028 -0.0018 179.998 0.0008 180.0021 180.0002 0.0015 -180.0024 -0.0025 -0.0018 179.9981 -179.9984 0.0001 0.0004 -180.0011 0.0127 -179.9911 -179.9921 0.0042 179.9953 -0.0064 -0.0011 179.9972 0.0003 -180.0004 -179.9997 -0.0003 -0.002 179.9988 179.9995 0.0002 -0.0031 -180.0015 179.9986 0.0002 0.0016 180.0009 -179.9977 0.0016 0.0047 -179.9951 -179.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.19609999999994 AuxInfo=1/0/N:11,12,13,8,9,10,14,4,5,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22SNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s1s4;s2s3;s1s6;s4;s5;s7;s8;s9s11;s10;s3s13;s2;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114922 0.000000 4.068923 2.361465 0.000000 2.798082 1.402120 3.704155 0.000000 1.783946 2.452808 4.360757 1.403347 0.000000 2.806513 1.402321 1.359681 2.522701 3.012611 0.000000 1.780357 2.436435 2.407609 2.989046 2.791700 1.398427 0.000000 4.088361 2.420870 4.766401 1.405130 2.418754 3.761747 4.386738 0.000000 2.737653 3.724508 5.756757 2.427577 1.403142 4.413588 4.115386 2.779203 0.000000 2.735048 3.698276 2.776081 4.386244 4.114504 2.402890 1.400074 5.779481 5.361708 0.000000 4.584317 3.705563 6.066793 2.436474 2.801620 4.953374 5.324761 1.394508 2.410261 6.719692 0.000000 4.049762 4.211354 6.481843 2.809691 2.430053 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74102 1.22737 0.97775 1.00648 1.08211 0.85028 1.78904 1.79720 1.81103 0.21152 0.21076 0.20883 0.59138 0.68991 0.86248 0.22734 0.54203 0.91298 1.15903 0.83121 0.81437 0.75478 0.95759 0.99218 1.20143 0.05137 0.21019 0.47902 1.15966 0.83042 0.88047 0.73220 0.92729 1.14974 0.87592 -0.10931 0.30943 0.29849 1.17431 0.81400 0.76487 0.25447 0.85892 0.92214 0.82293 -0.09572 -0.29175 0.17613 1.17426 0.81395 0.73809 0.66073 0.89344 0.89505 0.84952 0.06202 -0.00605 0.27742 1.17430 0.81408 0.76878 0.22804 0.85310 0.91077 0.81907 -0.02451 0.13954 0.17863 1.17426 0.81398 0.74384 0.60378 0.90311 0.89858 0.84484 -0.01824 0.02603 0.27629 1.17429 0.81411 0.74751 0.52487 0.91531 0.93125 0.80542 0.04821 0.18963 0.26030 1.17433 0.81408 0.75154 0.52641 0.90622 0.95091 0.77942 -0.02905 0.18120 0.22916 1.17434 0.81409 0.75464 0.50077 0.91336 0.95648 0.76555 -0.07798 0.16635 0.21759 1.17437 0.81415 0.75632 0.50239 0.93364 0.93222 0.76283 0.07566 0.02557 0.23991 1.17435 0.81417 0.75355 0.50472 0.93670 0.92175 0.77763 0.12867 -0.00668 0.24487 1.17431 0.81416 0.75380 0.48556 0.94336 0.92561 0.78721 0.10781 -0.06544 0.24638 1.17436 0.81417 0.76698 0.47761 0.89663 0.94809 0.76695 0.13752 0.15660 0.22175 0.49425 0.18456 0.51860 0.24660 0.51771 0.23795 0.51723 0.23122 0.51955 0.24426 0.51934 0.24326 0.51744 0.24249 0.52139 0.23165 0.4773 -0.1011 0.0002 0.4879 -73.2437 -82.4553 -94.0588 5.7574 -0.0004 -0.0006 10.0089 0.7973 -10.8062 5.7574 -0.0004 -0.0006 -12.0017 41.0782 -0.0050 14.1551 -2.3521 0.0057 -4.0064 14.5423 -0.0021 -0.0098 -2791.6433 -846.3407 -105.2579 14.2430 -0.0383 35.0963 -0.0004 0.0160 0.0070 -626.0840 -628.4655 -181.0705 -0.0047 0.0149 -5.3434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:11,12,13,8,9,10,14,4,5,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22SNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s1s4;s2s3;s1s6;s4;s5;s7;s8;s9s11;s10;s3s13;s2;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.198910 0.000000 4.145074 2.325061 0.000000 2.874554 1.410628 3.681976 0.000000 1.839254 2.482657 4.374212 1.423708 0.000000 2.870117 1.397599 1.362845 2.521526 3.029136 0.000000 1.832017 2.477865 2.446481 3.032648 2.837788 1.426383 0.000000 4.174192 2.436900 4.741766 1.418674 2.446116 3.771613 4.443647 0.000000 2.777864 3.759022 5.773954 2.453854 1.409053 4.435700 4.166173 2.812062 0.000000 2.798541 3.731565 2.822859 4.433759 4.178280 2.428953 1.406835 5.838583 5.435883 0.000000 4.667553 3.737711 6.062767 2.462797 2.830355 4.978252 5.393681 1.411358 2.440858 6.798209 0.000000 4.117676 4.257105 6.501507 2.847003 2.455784 5.250950 5.286632 2.444761 1.415035 6.633711 1.411854 0.000000 4.126760 4.177132 2.436913 5.204788 5.267381 2.781896 2.444748 6.530697 6.610743 1.419530 7.658498 7.698121 0.000000 4.616207 3.586242 1.365759 4.854886 5.297940 2.345954 2.784213 6.023137 6.703683 2.427489 7.294608 7.591845 1.409247 0.000000 4.220859 1.022654 2.399437 2.100241 3.389707 2.037389 3.349586 2.606943 4.552979 4.466244 4.014070 4.811167 4.643502 3.763664 0.000000 5.046625 2.646566 4.742009 2.173326 3.437688 4.043011 4.992155 1.096968 3.909020 6.331587 2.178614 3.439302 6.815968 6.092751 2.371258 0.000000 2.863821 4.646908 6.467414 3.443974 2.168898 5.105219 4.548351 3.908163 1.096103 5.659810 3.434243 2.177969 6.954191 7.250265 5.516474 5.005117 0.000000 2.914933 4.639411 3.918401 5.130302 4.593659 3.429550 2.172000 6.548817 5.689681 1.095542 7.360781 6.998200 2.187412 3.427555 5.454161 7.156433 5.703240 0.000000 5.762573 4.608168 6.912736 3.449541 3.925421 5.921196 6.441573 2.172452 3.438011 7.848346 1.095105 2.180983 8.650736 8.194052 4.703915 2.502311 4.345467 8.441047 0.000000 4.954149 5.351666 7.589866 3.941519 3.443173 6.325985 6.278168 3.441443 2.177782 7.589525 2.184177 1.094561 8.710442 8.660684 5.889564 4.350325 2.504100 7.867271 2.525052 0.000000 4.991078 5.269479 3.420582 6.287745 6.279488 3.875149 3.441708 7.622202 7.589436 2.192537 8.735390 8.726279 1.093610 2.182293 5.707053 7.905602 7.851644 2.534582 9.736128 9.718434 0.000000 5.710504 4.414067 2.089010 5.758922 6.323517 3.314177 3.878520 6.824690 7.732504 3.436038 8.151776 8.553959 2.189764 1.095237 4.384390 6.755389 8.318033 4.357390 8.992800 9.634963 2.541055 0.000000 1.5904707 0.4230848 0.3341869 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 162 162 162 162 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 5015 LenP2D= 17112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.35D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -930.482528383304 -930.481605082176 0.000923301128 -930.672729197788 -0.191124115612 -930.683931458191 -0.011202260403 -930.739240796669 -0.055309338478 -930.740032900523 -0.000792103855 -930.740311255586 -0.000278355063 -930.740336641340 -0.000025385754 -930.740340627997 -0.000003986657 -930.740550436846 -0.000209808850 -930.740550463955 -0.000000027108 -930.740550597792 -0.000000133837 -930.740550849484 -0.000000251692 -930.740550865118 -0.000000015634 -930.740550865471 -0.000000000352 -930.740550865667 -0.000000000196 -930.740550865644 0.000000000023 -930.740550865653 -0.000000000009 -930.740550866 18 9.277734842225e+02 -3.996552767199e+03 1.231856442396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87791693e-01 -3.97746702e-02 8.79051743e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000960507 -0.031701358 0.000000566 -0.009261746 0.003939212 -0.000000406 0.014979671 0.010047615 -0.000015755 -0.005122426 0.005710640 -0.000025484 0.010937266 0.000369221 0.000002775 0.006410857 0.012554937 0.000049629 -0.010987828 -0.008724180 -0.000021878 -0.000616321 0.008994916 0.000015944 -0.005831275 -0.008101586 -0.000009845 0.010290500 -0.016521595 0.000024766 0.006241837 0.008443815 -0.000010094 0.012931202 -0.006245758 0.000016790 -0.014725252 -0.007456803 -0.000019746 -0.007974643 0.022302425 -0.000001884 -0.003152733 0.007848366 -0.000002324 -0.003181683 0.005780261 -0.000003754 -0.002498539 -0.005592446 -0.000002147 0.002900015 -0.005858512 -0.000003921 0.004391681 0.004262960 -0.000001936 0.004952418 -0.003260582 0.000000745 -0.005906632 -0.001951309 -0.000001030 -0.005736878 0.005159761 0.000008989 0.031701358 0.007864955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.748262472098 -930.748352620708 -0.000090148610 -930.748333432085 0.000019188623 -930.748379416427 -0.000045984343 -930.748382370644 -0.000002954217 -930.748542894946 -0.000160524302 -930.748543025975 -0.000000131029 -930.748543041864 -0.000000015889 -930.748543280938 -0.000000239073 -930.748543298757 -0.000000017819 -930.748543299822 -0.000000001065 -930.748543299926 -0.000000000104 -930.748543299933 -0.000000000007 -930.748543299943 -0.000000000010 -930.748543300 14 9.270296574615e+02 -3.972727989798e+03 1.220423025176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110236 -14.040899 -14.003476 -9.992677 -9.969611 -9.954435 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74105 1.22732 0.97841 1.00629 1.08516 0.86548 1.78829 1.79571 1.81133 0.21188 0.21125 0.20903 0.57762 0.66648 0.86292 0.26095 0.55289 0.93161 1.15905 0.83119 0.81573 0.75683 0.95704 0.98845 1.19643 0.05468 0.21264 0.47528 1.15970 0.83039 0.88162 0.74389 0.92753 1.13654 0.87636 -0.08725 0.30591 0.30377 1.17435 0.81404 0.76362 0.28778 0.85202 0.91343 0.81761 -0.09066 -0.29800 0.18215 1.17435 0.81397 0.73656 0.67557 0.87801 0.87552 0.84181 0.06631 -0.01726 0.27632 1.17434 0.81409 0.76973 0.25379 0.85034 0.90400 0.81359 -0.02726 0.11751 0.18244 1.17435 0.81401 0.74192 0.61767 0.88870 0.87617 0.83648 -0.01815 0.02441 0.27547 1.17433 0.81414 0.74715 0.53982 0.90677 0.92334 0.80147 0.05043 0.18058 0.26417 1.17436 0.81410 0.75163 0.54079 0.89987 0.94487 0.77407 -0.03347 0.17355 0.23425 1.17438 0.81412 0.75463 0.52077 0.90340 0.94913 0.75926 -0.07293 0.15529 0.22452 1.17441 0.81418 0.75606 0.51791 0.92509 0.92287 0.75735 0.07358 0.02705 0.24402 1.17439 0.81420 0.75296 0.52255 0.92820 0.90977 0.77345 0.12990 -0.00217 0.25019 1.17437 0.81421 0.75317 0.50930 0.93153 0.90788 0.78145 0.11466 -0.06243 0.25608 1.17442 0.81421 0.76699 0.49463 0.88572 0.93681 0.75977 0.12837 0.15382 0.22733 0.48851 0.18679 0.51454 0.25555 0.51412 0.24677 0.51320 0.24058 0.51529 0.25381 0.51501 0.25204 0.51310 0.25487 0.51594 0.24227 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 S N N C C C C C C C C C C C H H H H H H H H 0.216336 -0.447310 -0.078459 0.583656 -0.321151 0.147430 -0.231028 -0.402196 -0.274021 -0.182586 -0.212522 -0.253454 -0.180228 -0.342070 0.324701 0.229910 0.239110 0.246212 0.230899 0.232948 0.232036 0.241786 0.00000 1.63560971e-01 1.14378679e-02 -1.05096686e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4157 0.0291 -0.0003 0.4167 -72.7804 -82.0703 -94.8299 5.2387 0.0003 0.0001 10.4464 1.1566 -11.6031 5.2387 0.0003 0.0001 -13.4360 45.5295 -0.0252 12.4097 0.8390 -0.0154 -4.3202 16.3066 -0.0090 -0.0029 -2825.4574 -884.2029 -106.9823 5.3852 0.0273 33.1450 0.0217 0.0372 0.0254 -634.4988 -642.7600 -189.7472 0.0033 0.0133 -5.6099 0 -930.7485433 3.522E-9 7.207E-4 7.766673,0.8599213,-8.6265943,3.8948661,0.0001865,0.000081 C01 [X(C11H8N2S1)] 0.163561 0.0114379 -0.0001051 @ 0.000116282 -0.002113977 0.000001070 0.001032925 -0.000453584 0.000006382 -0.000676239 0.000149909 0.000000270 -0.001650575 -0.000274571 0.000001163 0.001957923 0.002417369 -0.000001880 0.001299722 -0.000644071 -0.000006509 -0.002800932 0.001454836 0.000001796 0.000953260 -0.000134323 -0.000000097 -0.000243009 -0.000441381 0.000001484 0.000752517 0.000154901 -0.000003764 -0.000520083 -0.000244057 -0.000000060 0.000028570 0.000261528 -0.000001272 0.000051921 0.000613724 0.000002644 0.000066041 -0.000806537 0.000000635 -0.000315108 -0.000038564 -0.000002501 -0.000090706 -0.000126826 0.000000190 -0.000028977 0.000115179 -0.000000627 -0.000032388 0.000097839 0.000000906 -0.000125459 -0.000022367 0.000000844 -0.000193334 0.000039988 -0.000000304 0.000228420 0.000022498 0.000000624 0.000189232 -0.000027515 -0.000000991 192.19609999999994 AuxInfo=1/0/N:11,12,13,8,9,10,14,4,5,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22SNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s1s4;s2s3;s1s6;s4;s5;s7;s8;s9s11;s10;s3s13;s2;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000067496 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19609999999994 0 1 AuxInfo=1/0/N:11,12,13,8,9,10,14,4,5,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22SNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s1s4;s2s3;s1s6;s4;s5;s7;s8;s9s11;s10;s3s13;s2;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3284.inp" -scrdir="/scratch/" chk=000067496-Freq.chk nprocshared=4 mem=7GB #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 000067496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002807 0.000720 0.007295 0.002245 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.130063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.5267725335 164 380 164 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19609999999994 AuxInfo=1/0/N:11,12,13,8,9,10,14,4,5,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22SNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s1s4;s2s3;s1s6;s4;s5;s7;s8;s9s11;s10;s3s13;s2;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.198910 0.000000 4.145074 2.325061 0.000000 2.874554 1.410628 3.681976 0.000000 1.839255 2.482656 4.374212 1.423707 0.000000 2.870117 1.397599 1.362846 2.521525 3.029136 0.000000 1.832017 2.477865 2.446481 3.032647 2.837787 1.426383 0.000000 4.174192 2.436899 4.741766 1.418674 2.446116 3.771612 4.443646 0.000000 2.777864 3.759022 5.773954 2.453853 1.409053 4.435699 4.166172 2.812062 0.000000 2.798541 3.731565 2.822859 4.433758 4.178280 2.428953 1.406835 5.838582 5.435883 0.000000 4.667554 3.737710 6.062767 2.462797 2.830354 4.978251 5.393680 1.411358 2.440858 6.798209 0.000000 4.117676 4.257104 6.501507 2.847002 2.455784 5.250949 5.286631 2.444760 1.415034 6.633711 1.411853 0.000000 4.126760 4.177132 2.436913 5.204788 5.267381 2.781896 2.444749 6.530697 6.610743 1.419530 7.658498 7.698120 0.000000 4.616207 3.586242 1.365759 4.854886 5.297940 2.345954 2.784213 6.023137 6.703683 2.427489 7.294608 7.591844 1.409247 0.000000 4.220859 1.022654 2.399437 2.100241 3.389707 2.037389 3.349586 2.606943 4.552979 4.466245 4.014070 4.811167 4.643502 3.763665 0.000000 5.046626 2.646566 4.742010 2.173327 3.437688 4.043011 4.992155 1.096969 3.909020 6.331587 2.178614 3.439302 6.815968 6.092752 2.371258 0.000000 2.863821 4.646909 6.467414 3.443974 2.168898 5.105218 4.548351 3.908163 1.096104 5.659809 3.434244 2.177969 6.954191 7.250265 5.516474 5.005118 0.000000 2.914932 4.639411 3.918401 5.130302 4.593659 3.429550 2.172000 6.548817 5.689681 1.095542 7.360781 6.998200 2.187412 3.427555 5.454161 7.156433 5.703239 0.000000 5.762574 4.608168 6.912737 3.449541 3.925421 5.921196 6.441573 2.172452 3.438011 7.848346 1.095106 2.180983 8.650736 8.194052 4.703915 2.502311 4.345467 8.441047 0.000000 4.954149 5.351666 7.589866 3.941518 3.443173 6.325984 6.278167 3.441443 2.177781 7.589524 2.184177 1.094561 8.710441 8.660684 5.889563 4.350324 2.504100 7.867270 2.525051 0.000000 4.991078 5.269479 3.420582 6.287745 6.279489 3.875149 3.441709 7.622201 7.589436 2.192538 8.735389 8.726278 1.093610 2.182293 5.707054 7.905603 7.851644 2.534582 9.736129 9.718434 0.000000 5.710504 4.414067 2.089009 5.758922 6.323517 3.314177 3.878520 6.824689 7.732504 3.436038 8.151775 8.553959 2.189764 1.095237 4.384390 6.755389 8.318032 4.357391 8.992800 9.634963 2.541056 0.000000 C11H8N2S 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 0 192.19609999999994 AuxInfo=1/0/N:11,12,13,8,9,10,14,4,5,7,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:22SNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s1s4;s2s3;s1s6;s4;s5;s7;s8;s9s11;s10;s3s13;s2;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5904706 0.4230848 0.3341870 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27812 LenC2= 5015 LenP2D= 17112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.35D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -930.511647542670 -930.497285692570 0.014361850100 -930.684331289732 -0.187045597163 -930.691632727989 -0.007301438257 -930.747162493091 -0.055529765102 -930.748061683104 -0.000899190013 -930.748349426190 -0.000287743086 -930.748380036218 -0.000030610028 -930.748384390099 -0.000004353881 -930.748543454833 -0.000159064733 -930.748543433105 0.000000021727 -930.748543654374 -0.000000221269 -930.748543860665 -0.000000206290 -930.748543879222 -0.000000018557 -930.748543879603 -0.000000000381 -930.748543879803 -0.000000000200 -930.748543879810 -0.000000000007 -930.748543879813 -0.000000000003 -930.748543880 18 9.270296523893e+02 -3.972728003645e+03 1.220423034842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.44D-15 1.45D-09 XBig12= 8.05D+02 1.57D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.44D-15 1.45D-09 XBig12= 9.61D+01 1.43D+00. 66 vectors produced by pass 2 Test12= 8.44D-15 1.45D-09 XBig12= 1.33D+00 2.08D-01. 66 vectors produced by pass 3 Test12= 8.44D-15 1.45D-09 XBig12= 8.87D-04 3.60D-03. 58 vectors produced by pass 4 Test12= 8.44D-15 1.45D-09 XBig12= 1.76D-07 4.66D-05. 14 vectors produced by pass 5 Test12= 8.44D-15 1.45D-09 XBig12= 1.53D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.45D-09 XBig12= 1.82D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.029 -0.506 146.959 0.003 -0.003 54.466 527.881 6.865 343.983 0.004 -0.007 80.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.300S Thu Jun 1 21:26:08 2017 -88.11024 -14.04090 -14.00348 -9.99268 -9.96961 -9.95444 -9.95001 -9.93972 -9.92924 -9.91783 -9.91650 -9.91565 -9.91436 -9.91061 -7.71181 -5.73508 -5.72999 -5.72077 -0.91087 -0.85327 -0.78841 -0.76243 -0.72267 -0.70267 -0.67856 -0.63780 -0.59448 -0.59134 -0.56014 -0.52785 -0.50547 -0.49198 -0.44187 -0.43989 -0.43069 -0.41652 -0.39758 -0.39672 -0.39028 -0.36593 -0.35595 -0.35098 -0.33411 -0.32242 -0.30724 -0.30549 -0.28928 -0.25512 -0.24556 -0.21893 -0.21330 -0.16382 -0.06183 -0.05989 -0.04583 -0.01251 -0.01042 0.01833 0.06709 0.08032 0.10540 0.10763 0.11602 0.12651 0.12928 0.13503 0.14334 0.15209 0.16613 0.18544 0.19963 0.21454 0.22494 0.23189 0.23728 0.24976 0.25280 0.27011 0.27316 0.27765 0.30056 0.30941 0.32506 0.32715 0.32944 0.33186 0.34299 0.35164 0.35555 0.36734 0.37138 0.37791 0.38271 0.38462 0.39424 0.39610 0.40214 0.41251 0.41723 0.42804 0.44130 0.45267 0.46470 0.46822 0.49766 0.50609 0.54252 0.56593 0.56848 0.57095 0.58829 0.59882 0.61196 0.62481 0.65041 0.65258 0.66336 0.67310 0.69155 0.70789 0.74428 0.78173 0.81296 0.83907 0.87107 0.89743 0.91063 0.92863 0.94642 0.95129 0.98460 1.01410 1.01980 1.04545 1.06342 1.11040 1.13765 1.15690 1.16873 1.20149 1.23744 1.27839 1.34776 1.41898 1.46537 1.52332 5.10844 5.13902 5.27762 7.52964 22.26535 22.33325 22.48768 22.53685 22.55906 22.58174 22.62896 22.65807 22.66072 22.72325 22.76826 31.49329 31.55810 191.80588 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 S N N C C C C C C C C C C C H H H H H H H H 0.216337 -0.447307 -0.078453 0.583647 -0.321154 0.147425 -0.231019 -0.402196 -0.274018 -0.182586 -0.212522 -0.253453 -0.180227 -0.342074 0.324701 0.229910 0.239110 0.246211 0.230900 0.232948 0.232036 0.241786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N C C C C C C C C C C C 0.216337 -0.122607 -0.078453 0.583647 -0.321154 0.147425 -0.231019 -0.172285 -0.034909 0.063625 0.018377 -0.020505 0.051809 -0.100288 0.00000 1.63612412e-01 -1.07224995e-02 1.05193927e-04 2.64028578e+02 -5.06241701e-01 1.46958919e+02 2.96751371e-03 -2.88095388e-03 5.44658968e+01 -32.0161 -3.2184 0.0014 0.0015 0.0021 5.6485 9.0298 106.7007 160.5428 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 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