Gaussian 09 GINC-KIMIK2124 CBGUSER 000089575 EM64L-G09RevD.01 17-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 190.2000999999999 0 1 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23SN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5450.inp" -scrdir="/scratch/" chk=000089575.chk nprocshared=8 mem=31GB #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 000089575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 4 11 6 11 4 5 9 6 7 10 8 8 15 16 12 17 13 18 14 13 19 20 21 22 23 1.7341 1.7065 1.3877 1.3107 1.4267 1.4169 1.4116 1.401 1.3972 1.4037 1.4101 1.3973 1.0884 1.0867 1.3944 1.0865 1.3963 1.0882 1.4789 1.3924 1.0862 1.0863 1.0948 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 4 4 5 1 1 3 3 3 7 2 2 4 5 5 8 6 6 7 3 3 12 5 5 13 1 1 2 9 9 13 10 10 12 11 11 11 21 21 22 1 2 3 3 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 14 14 14 11 11 5 9 9 3 6 6 7 10 10 4 8 8 8 15 15 7 16 16 12 17 17 13 18 18 2 14 14 13 19 19 12 20 20 21 22 23 22 23 23 90.1104 109.6483 118.1752 122.0868 119.7381 130.341 108.1567 121.5023 120.0686 118.8749 121.0565 115.6625 125.3783 118.9592 121.1108 120.5087 118.3805 120.1839 120.1368 119.6794 120.2165 121.4825 118.301 120.8285 120.5461 118.6253 116.4221 119.2084 124.3694 120.1303 119.9302 119.9395 120.2117 119.8613 119.927 111.0654 110.5408 111.0612 107.6818 108.6727 107.6885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 11 11 4 4 11 11 6 6 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 10 10 3 3 7 7 2 2 4 4 5 5 15 15 3 3 17 17 5 5 18 18 1 1 1 2 2 2 9 9 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 4 4 11 11 6 6 11 11 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 3 6 2 14 4 8 1 14 1 6 1 6 7 10 7 10 12 17 12 17 2 8 2 8 8 15 8 15 13 18 13 18 7 16 7 16 6 16 6 16 13 19 13 19 12 20 12 20 21 22 23 21 22 23 10 20 10 20 -179.9961 -0.0008 0.0178 179.9871 0.028 -179.9876 -0.0287 -179.9963 -179.9957 0.0096 0.0139 -179.9808 -0.0047 -179.9953 179.9859 -0.0047 179.9806 -0.0039 -0.0097 -179.9942 -0.0152 179.9993 179.9806 -0.0049 -0.0047 -179.9939 179.9857 -0.0035 0.0096 -179.9998 -179.9809 0.0097 -179.9887 0.0133 -0.0048 179.9973 0.0096 -179.9924 179.9991 -0.003 0.0192 -179.991 -179.9958 -0.006 -0.0002 179.9984 -179.9909 0.0077 60.5175 179.9833 -60.5452 -119.5158 -0.05 119.4215 -0.0143 179.987 179.9959 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 28761 LenC2= 5241 LenP2D= 17926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.11D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01045 0.01505 0.01766 0.01791 0.01860 0.01886 0.01979 0.01997 0.02040 0.02051 0.02072 0.02075 0.02089 0.02125 0.02157 0.02161 0.02176 0.02277 0.07312 0.07597 0.09205 0.13531 0.16000 0.16000 0.16000 0.16001 0.16018 0.16050 0.16100 0.16207 0.21293 0.22016 0.22448 0.22957 0.24422 0.24710 0.25187 0.25428 0.26769 0.30318 0.34247 0.34260 0.34409 0.35013 0.35052 0.35210 0.35218 0.35249 0.35333 0.35560 0.37977 0.39176 0.41135 0.42275 0.43425 0.43991 0.45032 0.45530 0.45888 0.46374 0.47469 0.51607 0.67521 RFO step: Lambda=-1.40218336D-06. 1 2 0.00069596 0.00000039 0.00000034 0.00000023 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 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 D57 D58 3.42141 3.53375 2.66463 2.48323 2.70123 2.74477 2.70621 2.68098 2.72222 2.70670 2.70173 2.62898 2.07086 2.06647 2.64071 2.07170 2.64087 2.07203 2.83123 2.70202 2.06976 2.06969 2.08849 2.08143 2.08849 1.51903 1.96745 2.03951 2.16356 2.08012 2.22667 1.92387 2.13265 2.09570 2.06996 2.11752 2.02000 2.16694 2.09625 2.12169 2.06608 2.09541 2.08058 2.07159 2.13102 2.10636 2.07863 2.09819 2.11362 2.07086 2.09871 1.99443 2.08521 2.20355 2.10040 2.09497 2.08782 2.09591 2.09905 2.08823 1.94441 1.89996 1.94438 1.89894 1.87624 1.89892 3.14153 -0.00010 0.00015 -3.14157 0.00007 -3.14152 -0.00015 3.14157 3.14155 0.00000 -0.00003 -3.14157 0.00000 -3.14158 3.14157 -0.00001 3.14159 0.00000 0.00001 -3.14158 0.00005 -3.14156 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 3.14158 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 1.04719 3.14126 -1.04790 -2.09454 -0.00047 2.09356 0.00000 -3.14159 3.14159 0.00000 -0.00049 0.00001 -0.00006 0.00022 0.00013 0.00011 0.00005 0.00048 0.00017 0.00010 -0.00003 0.00000 0.00002 0.00003 0.00015 0.00003 0.00012 0.00002 0.00000 0.00006 0.00003 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00007 0.00007 -0.00009 0.00002 0.00006 0.00012 -0.00018 -0.00001 -0.00004 0.00005 -0.00012 0.00005 0.00008 0.00004 0.00004 -0.00008 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00009 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00006 0.00005 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00174 -0.00062 -0.00020 -0.00011 0.00048 -0.00029 -0.00017 0.00059 -0.00022 -0.00010 -0.00019 0.00019 -0.00004 -0.00001 0.00033 -0.00005 0.00026 -0.00003 -0.00017 -0.00030 0.00003 0.00002 0.00002 0.00007 0.00001 0.00034 0.00000 0.00037 -0.00057 0.00020 0.00043 0.00011 -0.00054 -0.00004 -0.00004 0.00009 -0.00033 0.00024 0.00009 0.00004 0.00077 -0.00080 0.00009 0.00052 -0.00061 -0.00010 0.00060 -0.00050 -0.00003 0.00050 -0.00047 -0.00012 -0.00073 0.00085 -0.00006 -0.00017 0.00022 0.00004 -0.00027 0.00023 -0.00001 0.00060 -0.00002 -0.00046 0.00030 -0.00045 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00002 -0.00016 0.00018 -0.00001 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00070 0.00096 -0.00002 0.00019 -0.00002 0.00037 0.00018 0.00061 0.00037 0.00020 -0.00002 -0.00015 0.00007 0.00008 0.00006 0.00009 0.00003 0.00005 0.00001 0.00025 0.00003 0.00007 0.00005 0.00008 0.00005 -0.00023 -0.00002 0.00018 -0.00010 -0.00008 -0.00011 0.00051 -0.00040 -0.00005 -0.00010 0.00015 -0.00028 -0.00001 0.00030 0.00000 -0.00018 0.00018 -0.00003 0.00000 0.00003 0.00013 -0.00024 0.00010 0.00011 -0.00027 0.00016 0.00002 -0.00007 0.00004 -0.00007 -0.00012 0.00019 -0.00001 -0.00018 0.00019 -0.00003 -0.00011 0.00001 0.00012 -0.00009 0.00012 0.00013 0.00026 -0.00036 -0.00015 -0.00014 -0.00018 0.00035 0.00013 0.00012 -0.00002 0.00008 -0.00006 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00014 -0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00015 -0.00010 -0.00002 0.00008 0.00013 0.00021 0.00000 -0.00001 0.00002 0.00001 -0.00245 0.00034 -0.00022 0.00008 0.00046 0.00008 0.00001 0.00120 0.00014 0.00010 -0.00022 0.00004 0.00003 0.00007 0.00038 0.00003 0.00030 0.00002 -0.00017 -0.00005 0.00006 0.00009 0.00006 0.00015 0.00007 0.00011 -0.00002 0.00055 -0.00067 0.00012 0.00032 0.00062 -0.00094 -0.00009 -0.00014 0.00024 -0.00061 0.00022 0.00039 0.00004 0.00058 -0.00062 0.00006 0.00052 -0.00058 0.00003 0.00036 -0.00039 0.00008 0.00023 -0.00031 -0.00010 -0.00080 0.00090 -0.00013 -0.00029 0.00041 0.00003 -0.00045 0.00042 -0.00004 0.00049 -0.00001 -0.00034 0.00021 -0.00033 0.00012 0.00023 -0.00032 -0.00014 -0.00013 -0.00015 0.00031 0.00012 0.00011 -0.00001 0.00008 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00012 -0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00008 -0.00018 0.00025 0.00013 0.00002 0.00000 -0.00001 0.00001 0.00000 3.41897 3.53408 2.66441 2.48331 2.70169 2.74485 2.70622 2.68218 2.72237 2.70680 2.70151 2.62902 2.07090 2.06653 2.64109 2.07173 2.64117 2.07205 2.83106 2.70197 2.06982 2.06978 2.08855 2.08158 2.08856 1.51914 1.96743 2.04006 2.16289 2.08024 2.22699 1.92449 2.13171 2.09560 2.06982 2.11776 2.01939 2.16716 2.09664 2.12173 2.06667 2.09479 2.08064 2.07211 2.13044 2.10639 2.07899 2.09780 2.11370 2.07109 2.09839 1.99433 2.08441 2.20445 2.10027 2.09468 2.08823 2.09594 2.09860 2.08865 1.94438 1.90045 1.94437 1.89860 1.87644 1.89858 -3.14153 0.00013 -0.00017 3.14148 -0.00006 3.14152 0.00016 -3.14149 -3.14152 0.00000 0.00006 3.14157 0.00000 3.14159 -3.14158 0.00001 3.14159 0.00000 -0.00002 3.14158 -0.00008 3.14153 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14157 0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 1.04723 3.14118 -1.04809 -2.09429 -0.00034 2.09358 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000494 0.000080 0.002862 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.353053e-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 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 4 11 6 11 4 5 9 6 7 10 8 8 15 16 12 17 13 18 14 13 19 20 21 22 23 1.8105 1.87 1.4101 1.3141 1.4294 1.4525 1.4321 1.4187 1.4405 1.4323 1.4297 1.3912 1.0959 1.0935 1.3974 1.0963 1.3975 1.0965 1.4982 1.4298 1.0953 1.0952 1.1052 1.1014 1.1052 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 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 4 6 4 4 5 1 1 3 3 3 7 2 2 4 5 5 8 6 6 7 3 3 12 5 5 13 1 1 2 9 9 13 10 10 12 11 11 11 21 21 22 1 2 3 3 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 14 14 14 11 11 5 9 9 3 6 6 7 10 10 4 8 8 8 15 15 7 16 16 12 17 17 13 18 18 2 14 14 13 19 19 12 20 20 21 22 23 22 23 23 87.0342 112.7265 116.8553 123.9628 119.1819 127.5787 110.2295 122.1918 120.0746 118.6002 121.3252 115.7375 124.1564 120.1061 121.5638 118.3778 120.0584 119.2084 118.6932 122.0984 120.6858 119.0967 120.2175 121.1013 118.6516 120.2471 114.2723 119.4736 126.2541 120.344 120.0327 119.6233 120.0868 120.2666 119.6466 111.4067 108.86 111.4047 108.8012 107.5006 108.7998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 D56 D57 11 11 4 4 11 11 6 6 5 5 9 9 4 4 9 9 4 4 5 5 1 1 3 3 3 3 10 10 3 3 7 7 2 2 4 4 5 5 15 15 3 3 17 17 5 5 18 18 1 1 1 2 2 2 9 9 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 4 4 11 11 6 6 11 11 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 3 6 2 14 4 8 1 14 1 6 1 6 7 10 7 10 12 17 12 17 2 8 2 8 8 15 8 15 13 18 13 18 7 16 7 16 6 16 6 16 13 19 13 19 12 20 12 20 21 22 23 21 22 23 10 20 10 -180.0033 -0.0057 0.0084 180.0014 0.0039 180.0044 -0.0085 -180.0011 -180.0024 0.0002 -0.0015 180.0011 -0.0002 180.0005 -180.001 -0.0004 179.9997 -0.0002 0.0006 180.0007 0.0026 180.0021 180.0004 -0.0001 0.0 180.0004 -180.0006 -0.0003 -0.0001 -180.0001 180.0006 0.0006 -180.0006 -0.0002 -0.0001 180.0003 0.0001 -180.0003 -180.0002 -0.0006 -0.0004 -180.0002 -180.0005 -0.0002 0.0003 180.0001 180.0003 0.0001 59.9994 179.981 -60.0403 -120.0085 -0.0268 119.9519 0.0 180.0001 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.2000999999999 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23SN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.573095 0.000000 2.871471 3.692620 0.000000 1.734083 2.360570 1.426660 0.000000 4.118964 4.212800 1.416941 2.439683 0.000000 2.546327 1.387710 2.467143 1.400955 2.828268 0.000000 4.504799 3.738435 2.437967 2.791027 1.397185 2.433542 0.000000 3.897327 2.485983 2.829250 2.421606 2.433509 1.410125 1.397281 0.000000 3.301424 4.843035 1.411577 2.483430 2.446331 3.764806 3.723560 4.240702 0.000000 5.297066 5.615920 2.428824 3.721362 1.403738 4.231982 2.438481 3.720062 2.794999 0.000000 1.706535 1.310698 3.858299 2.435304 4.753622 2.206093 4.624859 3.560798 4.704329 6.108162 0.000000 4.695848 6.095079 2.432743 3.750970 2.816323 4.899786 4.213503 5.076240 1.394439 2.417668 6.067417 0.000000 5.531514 6.416878 2.803841 4.230154 2.434950 5.086020 3.715695 4.868458 2.415084 1.396281 6.661419 1.392431 0.000000 2.750047 2.468562 5.288657 3.881113 6.231431 3.634922 6.068010 4.921879 6.004031 7.579483 1.478940 7.391772 8.080790 0.000000 5.588825 4.620034 3.428774 3.879162 2.163490 3.408871 1.088380 2.140721 4.606767 2.686969 5.614921 4.859164 4.078406 7.025829 0.000000 4.711732 2.765793 3.915823 3.409942 3.412032 2.169774 2.153330 1.086654 5.327185 4.589871 4.024084 6.132496 5.827849 5.214765 2.452705 0.000000 2.940094 4.986359 2.185201 2.751363 3.441629 4.146402 4.617977 4.905330 1.086549 3.881154 4.556320 2.135814 3.387361 5.685734 5.572043 5.979312 0.000000 6.255745 6.261230 3.423228 4.605767 2.169632 4.879786 2.690142 4.083207 3.882880 1.088186 6.907650 3.393287 2.142333 8.386589 2.478581 4.767000 4.968765 0.000000 5.318522 6.993139 3.417013 4.632571 3.902516 5.868750 5.299699 6.137737 2.153075 3.401160 6.824638 1.086199 2.151369 8.063910 5.928190 7.202150 2.451576 4.284837 0.000000 6.594580 7.487790 3.890110 5.316370 3.415930 6.144218 4.589967 5.830820 3.398718 2.154056 7.747580 2.151294 1.086270 9.164583 4.768015 6.737402 4.278392 2.458500 2.476474 0.000000 3.013781 3.182436 5.663853 4.315605 6.687188 4.236537 6.623697 5.542749 6.244142 7.993527 2.133053 7.626968 8.401090 1.094836 7.601515 5.884141 5.822177 8.839710 8.225259 9.472298 0.000000 3.686868 2.603691 5.957268 4.530804 6.726948 3.956338 6.342125 5.063703 6.827940 8.115554 2.126687 8.194029 8.759461 1.095022 7.204411 5.125634 6.618862 8.830097 8.937450 9.845288 1.768052 0.000000 3.013925 3.181884 5.663655 4.315436 6.686896 4.236184 6.623314 5.542299 6.243970 7.993211 2.132994 7.626680 8.400774 1.094828 7.601074 5.883600 5.822071 8.839353 8.224965 9.471966 1.779000 1.768120 0.000000 1.5187530 0.4470238 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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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 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|23 H 1S|2S 0.74102 1.22737 0.97749 1.00650 1.08612 0.83531 1.79202 1.80059 1.80627 0.21073 0.20929 0.20904 0.63198 0.74323 0.80807 0.24820 0.50177 0.81527 1.15975 0.83027 0.89000 0.73510 1.00713 1.05410 0.87460 0.08851 0.07281 0.27356 1.17427 0.81373 0.75316 0.42917 0.90707 0.93805 0.79759 -0.22466 -0.22091 0.17898 1.17424 0.81374 0.73395 0.74923 0.93694 0.86922 0.84899 0.06204 0.14016 0.30912 1.17426 0.81376 0.76025 0.37771 0.94052 0.93077 0.78705 -0.15107 -0.28793 0.19987 1.17430 0.81388 0.76783 0.29632 0.86208 0.94006 0.82383 0.03892 -0.17960 0.20100 1.17433 0.81399 0.75172 0.54150 0.93273 0.93710 0.76769 0.17477 0.10891 0.25428 1.17435 0.81403 0.75093 0.55659 0.93208 0.93739 0.75793 0.05164 0.16981 0.23402 1.17433 0.81399 0.75110 0.54273 0.93479 0.93275 0.76713 0.11948 0.14324 0.24849 1.17434 0.81397 0.75265 0.54925 0.92699 0.94517 0.75881 0.07419 0.19719 0.24648 1.17439 0.81397 0.78084 0.45405 0.93143 0.86823 0.80705 -0.01095 0.08551 0.27337 1.17437 0.81410 0.75507 0.51619 0.93013 0.94233 0.75580 0.01517 0.10659 0.24130 1.17437 0.81412 0.75486 0.51418 0.94809 0.92235 0.75833 0.15490 -0.03595 0.24284 1.17413 0.81432 0.72546 0.69366 0.87268 0.95379 0.93749 0.14174 0.24075 0.18196 0.51871 0.23593 0.51646 0.22463 0.51989 0.23242 0.51970 0.23408 0.52027 0.24394 0.52029 0.24461 0.50971 0.24837 0.50719 0.22589 0.50971 0.24835 0.6653 -1.1789 -0.0003 1.3537 -75.5414 -81.3628 -92.5677 6.3106 -0.0023 0.0019 7.6159 1.7945 -9.4104 6.3106 -0.0023 0.0019 45.5926 44.8898 -0.0022 31.7813 -13.7545 -0.0024 6.0324 10.6295 -0.0056 0.0001 -2785.4180 -925.4914 -109.9704 4.8405 -0.0337 -87.1753 0.0064 0.0201 0.0057 -656.2169 -570.8393 -201.6351 0.0269 -0.0094 -16.1078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.2000999999999 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23SN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.691437 0.000000 2.911686 3.734715 0.000000 1.810533 2.395500 1.429429 0.000000 4.198934 4.250096 1.452472 2.455351 0.000000 2.658410 1.410060 2.493354 1.418713 2.842988 0.000000 4.613513 3.752513 2.506369 2.820239 1.440538 2.433236 0.000000 4.030666 2.509187 2.897513 2.468115 2.471563 1.429692 1.391195 0.000000 3.342761 4.920658 1.432067 2.526114 2.487745 3.823120 3.806111 4.328802 0.000000 5.390174 5.681960 2.480521 3.763637 1.432323 4.275306 2.504419 3.780322 2.836380 0.000000 1.869978 1.314067 3.960659 2.534660 4.853287 2.268640 4.694583 3.624552 4.852237 6.240197 0.000000 4.740025 6.168346 2.458875 3.790112 2.854177 4.951471 4.294687 5.155837 1.397403 2.449667 6.213591 0.000000 5.612332 6.491631 2.850575 4.278400 2.464233 5.136439 3.784079 4.935622 2.452756 1.397489 6.811228 1.429846 0.000000 2.915206 2.509973 5.412245 4.000590 6.350949 3.718584 6.151568 4.998628 6.179523 7.732820 1.498221 7.567136 8.257215 0.000000 5.708274 4.659989 3.487888 3.915944 2.185550 3.432477 1.095855 2.159528 4.671029 2.718438 5.699773 4.915398 4.111362 7.123953 0.000000 4.829321 2.754233 3.990580 3.448259 3.474420 2.177398 2.178990 1.093527 5.422142 4.680525 4.034751 6.227918 5.918864 5.230331 2.521260 0.000000 2.929388 5.041422 2.186225 2.773093 3.478837 4.185807 4.688140 4.977722 1.096294 3.932674 4.681437 2.167170 3.448906 5.844545 5.631385 6.051266 0.000000 6.345688 6.300744 3.470805 4.634331 2.181710 4.898216 2.720259 4.107332 3.932852 1.096473 7.013341 3.447089 2.167710 8.511282 2.472941 4.827651 5.029146 0.000000 5.362585 7.080888 3.451741 4.685398 3.949390 5.933989 5.389918 6.228609 2.164346 3.436543 6.988054 1.095268 2.189125 8.260888 5.991669 7.307206 2.497327 4.345624 0.000000 6.680341 7.571627 3.945744 5.373618 3.457168 6.204001 4.669034 5.906592 3.438830 2.166890 7.906401 2.189351 1.095235 9.350484 4.810705 6.840688 4.346003 2.501840 2.512989 0.000000 3.161598 3.232278 5.796777 4.442291 6.820699 4.329206 6.723836 5.634159 6.430070 8.162109 2.162125 7.815828 8.593839 1.105182 7.715445 5.916058 5.991787 8.982332 8.436517 9.675226 0.000000 3.850634 2.631425 6.054733 4.625713 6.810661 4.014489 6.382404 5.101070 6.978335 8.231051 2.127143 8.340422 8.899268 1.101447 7.260582 5.098247 6.757220 8.910864 9.107408 9.993697 1.794227 0.000000 3.161895 3.231968 5.796911 4.442372 6.820707 4.329040 6.723682 5.633907 6.430353 8.162161 2.162102 7.816105 8.594009 1.105184 7.715241 5.915679 5.992178 8.982318 8.436869 9.675406 1.782543 1.794213 0.000000 1.4458367 0.4320010 0.3333207 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 28761 LenC2= 5223 LenP2D= 17755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.31D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -914.434638160151 -914.409518585923 0.025119574228 -914.612653801782 -0.203135215859 -914.668730867888 -0.056077066107 -914.711081394430 -0.042350526542 -914.713553354049 -0.002471959619 -914.713967826258 -0.000414472209 -914.713994318905 -0.000026492647 -914.713999434379 -0.000005115474 -914.713942852464 0.000056581915 -914.713942740957 0.000000111507 -914.713943104535 -0.000000363578 -914.713943241174 -0.000000136640 -914.713943260404 -0.000000019229 -914.713943261165 -0.000000000761 -914.713943261263 -0.000000000098 -914.713943261272 -0.000000000009 -914.713943261299 -0.000000000027 -914.713943261 18 9.121036998527e+02 -3.957742181911e+03 1.225164633186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61761976e-01 -4.63823477e-01 -1.36991996e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025246892 -0.070984509 0.000027959 -0.007466071 0.018232628 0.000050524 -0.019526727 -0.021077251 0.000006546 0.023133926 0.014327634 0.000007916 0.009950836 -0.002299208 -0.000001982 0.005598307 0.011637951 -0.000037759 -0.029377946 0.025774988 -0.000008180 0.014717499 0.016206280 0.000007574 0.009799158 -0.009153130 -0.000020909 0.021961449 -0.005240526 -0.000005950 -0.042230338 0.023811472 -0.000050558 -0.010771262 -0.019278107 0.000022107 0.012520289 0.020894175 -0.000000223 -0.010354172 0.001018751 0.000016682 0.004210047 0.002973780 0.000003264 -0.004836617 0.003073048 -0.000001771 -0.006366467 -0.003805990 0.000002761 0.000323341 0.006077608 0.000004395 0.002643594 -0.005704972 -0.000001868 0.006309235 0.000235028 -0.000004293 -0.002580322 -0.005637413 0.004318768 -0.000315330 0.004550956 -0.000005931 -0.002589320 -0.005633194 -0.004329073 0.070984509 0.014498013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.732469436045 -914.732490829804 -0.000021393759 -914.732481519787 0.000009310017 -914.732493766174 -0.000012246387 -914.732494060651 -0.000000294478 -914.732494088907 -0.000000028255 -914.732494093757 -0.000000004850 -914.732494094152 -0.000000000395 -914.732494094229 -0.000000000077 -914.732494094223 0.000000000006 -914.732494094 10 9.110484100993e+02 -3.919980748652e+03 1.207007588004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.117848 -14.011822 -9.977833 -9.945988 -9.945387 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0.566430 0.578471 0.585615 0.587527 0.616596 0.623647 0.636837 0.644670 0.662139 0.704497 0.713657 0.740894 0.778246 0.794987 0.820421 0.855707 0.884812 0.903622 0.943853 0.956218 0.961307 0.992159 0.998494 1.019601 1.030112 1.049700 1.098500 1.120445 1.131204 1.156156 1.192260 1.210352 1.234247 1.279116 1.296878 1.415982 1.434174 1.465257 5.091960 5.135952 5.237235 7.499499 22.269382 22.441600 22.470091 22.565510 22.575779 22.592890 22.618054 22.660570 22.684220 22.732240 22.757837 22.791639 31.532609 191.770331 121.095817 22.045574 15.955810 15.953738 15.952228 15.953375 15.953784 15.954345 15.954537 15.955472 15.955555 15.954726 15.955461 15.954627 18.392465 17.454894 17.459771 17.470596 1.846336 1.525271 1.564114 1.966080 1.600277 1.750713 1.659059 1.743579 1.584281 1.581841 1.443436 1.667507 1.437132 1.264880 1.413264 1.379481 1.411869 1.000984 1.311365 1.274962 1.407166 0.974132 1.592006 1.395860 1.082386 1.586345 1.519975 1.606449 1.149829 1.310369 1.418325 1.980040 1.387786 1.314333 1.532099 1.533343 1.695693 2.027519 1.506053 2.408511 1.741251 1.221458 1.226555 1.217128 1.123893 1.796075 1.194072 1.048008 1.299360 1.261197 1.335423 1.047173 1.395359 1.583107 1.144672 1.173668 1.226052 1.238278 1.218094 1.401278 1.624706 1.270763 1.390454 1.304816 1.436392 1.684423 1.384932 2.085151 1.597337 1.748059 1.479550 1.659064 2.194021 1.766849 2.206765 1.473364 2.176576 2.122390 2.048594 1.521883 1.886772 2.294146 1.531450 2.141251 2.306606 2.031551 1.503877 2.643201 1.613720 2.609886 2.576324 1.661873 2.104914 2.340463 2.664436 2.349273 2.611719 2.129642 2.212901 3.254902 2.728367 2.193483 2.807890 2.461397 2.036589 2.492939 2.273292 2.703964 2.822320 2.882228 2.947465 2.909847 2.881472 2.925854 2.936831 2.945845 2.852707 2.528199 2.804761 2.809337 2.666864 2.814724 3.111680 2.632165 2.967493 2.660151 2.735521 2.876625 3.805064 3.170836 13.840315 13.888046 13.866048 29.823650 57.411098 57.411505 57.407158 57.400383 57.404782 57.410967 57.386233 57.403720 57.402617 57.399709 57.389129 57.379708 80.068142 495.360039 9.110484100993D+02 PT777.300S 2017-06-17T08:57:50.000+02:00 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 S N C C C C C C C C C C C C H H H H H H H H H 0.349729 0.014164 0.453541 -0.637625 0.454805 0.261373 -0.457023 -0.378770 -0.428023 -0.439054 -0.177894 -0.251053 -0.248069 -0.735959 0.245358 0.258916 0.247684 0.246220 0.235797 0.235103 0.241916 0.266922 0.241942 0.00000 -9.93148 -9.92536 -9.91431 -9.91379 -9.91344 -9.91285 -9.91277 -9.91242 -9.91239 -7.71918 -5.74084 -5.73686 -5.73061 -0.89358 -0.80108 -0.75076 -0.73596 -0.70642 -0.68274 -0.67122 -0.63587 -0.57475 -0.56258 -0.53590 -0.50732 -0.47087 -0.46652 -0.43630 -0.41973 -0.40598 -0.40240 -0.38990 -0.38134 -0.36895 -0.36859 -0.36036 -0.34442 -0.33252 -0.33172 -0.31220 -0.29597 -0.28432 -0.27205 -0.24261 -0.23117 -0.21652 -0.19663 -0.07950 -0.06295 -0.02288 -0.01984 -0.01028 0.03732 0.05439 0.09267 0.10653 0.11297 0.12749 0.12895 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11785 -14.01182 -9.97783 -9.94599 -9.94539 -9.93148 -9.92536 -9.91431 -9.91379 -9.91344 -9.91285 -9.91277 -9.91242 -9.91239 -7.71918 -5.74084 -5.73686 -5.73061 -0.89358 -0.80108 -0.75076 -0.73596 -0.70642 -0.68274 -0.67122 -0.63587 -0.57475 -0.56258 -0.53590 -0.50732 -0.47087 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H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 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|23 H 1S|2S 0.74107 1.22729 0.97873 1.00630 1.08461 0.88017 1.79065 1.79743 1.80684 0.21156 0.21056 0.20965 0.60508 0.69167 0.80485 0.33478 0.54072 0.86761 1.15977 0.83029 0.88971 0.73696 0.99551 1.05469 0.87404 0.09729 0.08783 0.28541 1.17432 0.81378 0.75105 0.46635 0.90125 0.92358 0.79045 -0.23024 -0.24217 0.19192 1.17436 0.81376 0.73186 0.77643 0.91847 0.84848 0.82804 0.07201 0.13101 0.29972 1.17436 0.81382 0.75525 0.45521 0.92235 0.90855 0.77333 -0.13350 -0.28288 0.20848 1.17436 0.81395 0.76655 0.32928 0.84082 0.92985 0.82313 0.03123 -0.22331 0.20680 1.17437 0.81403 0.75158 0.54968 0.92850 0.92249 0.76566 0.16703 0.11157 0.25679 1.17437 0.81405 0.75114 0.56012 0.93138 0.92726 0.75953 0.05865 0.15784 0.23553 1.17437 0.81401 0.75167 0.55018 0.92991 0.92323 0.76350 0.11859 0.14267 0.24858 1.17438 0.81400 0.75282 0.55796 0.91453 0.94188 0.75617 0.07680 0.18870 0.25024 1.17462 0.81396 0.77753 0.50358 0.89391 0.82617 0.77755 -0.00395 0.06999 0.26239 1.17441 0.81413 0.75481 0.53177 0.92301 0.93002 0.75120 0.01538 0.10293 0.24502 1.17441 0.81415 0.75443 0.53082 0.94068 0.91093 0.75407 0.14891 -0.03203 0.24656 1.17417 0.81434 0.72483 0.71516 0.85745 0.95083 0.93507 0.13770 0.23209 0.19215 0.51515 0.24372 0.51231 0.22980 0.51492 0.23977 0.51583 0.24156 0.51578 0.25367 0.51580 0.25402 0.50476 0.25227 0.50431 0.23529 0.50476 0.25226 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 S N C C C C C C C C C C C C H H H H H H H H H 0.210440 -0.011501 0.459706 -0.594138 0.405033 0.307357 -0.441680 -0.369871 -0.416713 -0.427479 -0.095754 -0.242701 -0.242919 -0.733792 0.241130 0.257892 0.245301 0.242611 0.230555 0.230182 0.242965 0.260402 0.242976 0.00000 1.65206516e-01 -2.99594831e-01 -2.09471094e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4199 -0.7615 0.0000 0.8696 -72.7224 -81.3689 -93.6071 5.4955 0.0002 0.0007 9.8437 1.1972 -11.0410 5.4955 0.0002 0.0007 32.7067 51.2219 0.0317 30.7391 -12.2416 0.0095 5.4539 12.9647 0.0108 -0.0003 -2813.0081 -970.4190 -112.2598 4.5824 -0.0175 -92.6775 -0.0218 -0.0154 -0.0235 -672.2603 -593.3880 -211.6949 0.0017 -0.0140 -18.1030 0 -914.7324941 7.41E-9 1.681E-4 7.3185757,0.8901259,-8.2087016,4.0857718,0.000128,0.0005017 C01 [X(C12H9N1S1)] 0.1652065 -0.2995948 -0.0000021 @ 0.000317801 0.000342131 0.000008800 0.000113671 0.000187227 0.000012393 0.000089229 0.000113078 -0.000001411 -0.000396742 -0.001018456 -0.000005254 0.000072101 -0.000006846 -0.000000434 -0.000089909 0.000555660 -0.000002113 -0.000066507 0.000074311 -0.000000152 -0.000067540 -0.000050719 0.000000249 -0.000181021 -0.000016485 0.000000458 0.000019046 0.000052008 0.000000613 -0.000051167 -0.000145115 -0.000011373 0.000149886 -0.000024084 -0.000000321 0.000035731 -0.000099415 0.000000019 0.000093669 -0.000049429 -0.000001292 -0.000034428 0.000046617 0.000000248 0.000031109 0.000056392 -0.000000219 0.000009563 -0.000038392 0.000000347 0.000025522 0.000006571 0.000000020 -0.000023389 -0.000051423 0.000000009 0.000040687 0.000049974 -0.000000017 -0.000018539 -0.000002896 0.000035130 -0.000048373 0.000023797 -0.000000069 -0.000020400 -0.000004506 -0.000035630 190.2000999999999 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23SN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000089575 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H9NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.2000999999999 0 1 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23SN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17231.inp" -scrdir="/scratch/" chk=000089575-Freq.chk nprocshared=8 mem=31GB #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 000089575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001011 0.000170 0.002061 0.000841 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.905552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.1921935608 166 384 166 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 23 23 23 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 0 190.2000999999999 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23SN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.691438 0.000000 2.911687 3.734716 0.000000 1.810534 2.395501 1.429428 0.000000 4.198935 4.250097 1.452473 2.455350 0.000000 2.658411 1.410060 2.493354 1.418714 2.842988 0.000000 4.613514 3.752514 2.506369 2.820239 1.440539 2.433237 0.000000 4.030667 2.509187 2.897513 2.468115 2.471564 1.429692 1.391195 0.000000 3.342762 4.920659 1.432067 2.526115 2.487745 3.823121 3.806111 4.328803 0.000000 5.390174 5.681960 2.480521 3.763636 1.432322 4.275306 2.504419 3.780322 2.836379 0.000000 1.869978 1.314067 3.960659 2.534660 4.853287 2.268640 4.694583 3.624552 4.852238 6.240196 0.000000 4.740026 6.168346 2.458876 3.790112 2.854178 4.951472 4.294688 5.155838 1.397403 2.449667 6.213592 0.000000 5.612332 6.491631 2.850575 4.278400 2.464233 5.136439 3.784079 4.935622 2.452755 1.397488 6.811228 1.429846 0.000000 2.915206 2.509973 5.412245 4.000590 6.350949 3.718584 6.151569 4.998628 6.179524 7.732820 1.498221 7.567136 8.257215 0.000000 5.708275 4.659990 3.487889 3.915944 2.185551 3.432477 1.095854 2.159528 4.671030 2.718438 5.699773 4.915399 4.111363 7.123954 0.000000 4.829322 2.754233 3.990580 3.448259 3.474420 2.177398 2.178990 1.093527 5.422142 4.680524 4.034751 6.227918 5.918864 5.230331 2.521259 0.000000 2.929389 5.041422 2.186224 2.773093 3.478837 4.185807 4.688140 4.977721 1.096294 3.932673 4.681438 2.167169 3.448906 5.844545 5.631385 6.051266 0.000000 6.345689 6.300744 3.470806 4.634331 2.181710 4.898217 2.720259 4.107333 3.932852 1.096474 7.013341 3.447090 2.167710 8.511282 2.472941 4.827651 5.029146 0.000000 5.362586 7.080889 3.451742 4.685398 3.949391 5.933990 5.389919 6.228610 2.164346 3.436543 6.988054 1.095269 2.189126 8.260889 5.991670 7.307206 2.497327 4.345625 0.000000 6.680342 7.571628 3.945744 5.373618 3.457168 6.204002 4.669034 5.906592 3.438830 2.166890 7.906402 2.189352 1.095236 9.350484 4.810706 6.840688 4.346003 2.501841 2.512990 0.000000 3.161597 3.232278 5.796777 4.442291 6.820699 4.329206 6.723836 5.634159 6.430070 8.162108 2.162125 7.815828 8.593838 1.105181 7.715445 5.916058 5.991787 8.982332 8.436517 9.675226 0.000000 3.850634 2.631425 6.054733 4.625713 6.810661 4.014489 6.382404 5.101069 6.978336 8.231051 2.127143 8.340422 8.899268 1.101448 7.260582 5.098247 6.757220 8.910864 9.107409 9.993697 1.794227 0.000000 3.161895 3.231968 5.796911 4.442372 6.820707 4.329040 6.723682 5.633907 6.430353 8.162160 2.162103 7.816106 8.594009 1.105184 7.715241 5.915680 5.992179 8.982319 8.436870 9.675406 1.782543 1.794213 0.000000 C12H9NS 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 0 190.2000999999999 AuxInfo=1/0/N:14,13,12,10,9,7,8,11,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23SN2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;s6s7;s3;s5;s1s2;s9;s10s12;s11;s7;s8;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4458363 0.4320010 0.3333206 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= 28761 LenC2= 5223 LenP2D= 17755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.31D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -914.476421499862 -914.391555741361 0.084865758501 -914.616581505427 -0.225025764066 -914.687007389722 -0.070425884295 -914.728838332165 -0.041830942443 -914.731771266066 -0.002932933900 -914.732400157220 -0.000628891154 -914.732439892266 -0.000039735046 -914.732450739433 -0.000010847167 -914.732529659996 -0.000078920563 -914.732528674034 0.000000985962 -914.732529951542 -0.000001277508 -914.732529987521 -0.000000035979 -914.732530017414 -0.000000029893 -914.732530018753 -0.000000001338 -914.732530018848 -0.000000000096 -914.732530018841 0.000000000008 -914.732530018826 0.000000000014 -914.732530019 18 9.110483008819e+02 -3.919980518808e+03 1.207007494347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 4160749568 MDV= 4064575118 LenX= 4064575118 LenY= 4064547121 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.23D-15 1.39D-09 XBig12= 6.74D+02 1.66D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 1.75D+02 2.00D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 1.23D+00 1.17D-01. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 6.34D-04 3.02D-03. 59 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 1.90D-07 7.58D-05. 13 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 2.79D-11 7.59D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 4.48D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.550 5.475 163.968 0.003 -0.004 61.491 489.008 26.010 404.971 0.005 -0.012 93.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT730.500S 2017-06-17T08:59:26.000+02:00 -88.11785 -14.01183 -9.97784 -9.94598 -9.94539 -9.93148 -9.92536 -9.91431 -9.91379 -9.91344 -9.91285 -9.91277 -9.91242 -9.91239 -7.71919 -5.74084 -5.73687 -5.73062 -0.89359 -0.80108 -0.75076 -0.73596 -0.70642 -0.68274 -0.67122 -0.63587 -0.57475 -0.56258 -0.53590 -0.50732 -0.47087 -0.46653 -0.43630 -0.41973 -0.40598 -0.40240 -0.38989 -0.38134 -0.36895 -0.36859 -0.36036 -0.34442 -0.33251 -0.33172 -0.31220 -0.29597 -0.28431 -0.27205 -0.24261 -0.23117 -0.21652 -0.19663 -0.07950 -0.06295 -0.02288 -0.01984 -0.01028 0.03733 0.05439 0.09266 0.10653 0.11297 0.12749 0.12896 0.13075 0.14046 0.14659 0.14856 0.16686 0.17067 0.18395 0.19081 0.20876 0.22292 0.23230 0.24192 0.25076 0.25111 0.25826 0.25996 0.27011 0.28956 0.30443 0.31499 0.32696 0.32821 0.33064 0.34828 0.34945 0.35270 0.36460 0.37457 0.37743 0.37802 0.38990 0.39609 0.40476 0.40589 0.40725 0.42319 0.42996 0.43476 0.44824 0.45399 0.45788 0.50165 0.50535 0.52098 0.54484 0.56070 0.56644 0.57848 0.58563 0.58752 0.61659 0.62365 0.63685 0.64467 0.66214 0.70450 0.71366 0.74087 0.77823 0.79499 0.82040 0.85569 0.88481 0.90362 0.94386 0.95622 0.96130 0.99215 0.99849 1.01960 1.03013 1.04970 1.09850 1.12045 1.13120 1.15613 1.19227 1.21034 1.23425 1.27910 1.29688 1.41598 1.43419 1.46526 5.09195 5.13594 5.23725 7.49950 22.26938 22.44160 22.47009 22.56551 22.57578 22.59289 22.61805 22.66057 22.68422 22.73224 22.75784 22.79164 31.53260 191.77033 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 S N C C C C C C C C C C C C H H H H H H H H H 0.210538 -0.011539 0.459862 -0.594336 0.404976 0.307435 -0.441693 -0.369821 -0.416764 -0.427439 -0.095804 -0.242702 -0.242939 -0.733804 0.241133 0.257878 0.245300 0.242622 0.230554 0.230192 0.242965 0.260411 0.242976 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 C C C C C C C C C C C C 0.210538 -0.011539 0.459862 -0.594336 0.404976 0.307435 -0.200561 -0.111943 -0.171464 -0.184817 -0.095804 -0.012149 -0.012747 0.012548 0.00000 -1.43866564e-01 -3.10424747e-01 2.10578888e-06 2.45549765e+02 5.47478331e+00 1.63967777e+02 2.72279535e-03 -4.08558612e-03 6.14905975e+01 -7.8930 -3.4721 -0.0020 -0.0019 -0.0013 9.4748 70.8959 83.5523 119.4270 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 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 70.8567 83.5501 119.4256 173.5300 184.2901 229.8641 294.3166 327.8458 380.8405 414.5659 418.6704 497.0156 497.4494 539.7418 540.5019 555.8961 570.6981 589.2450 656.9959 689.6963 742.5394 761.1168 791.1170 815.7644 830.7302 883.5161 935.5314 957.1535 974.2692 976.0748 991.3422 1014.6290 1035.5585 1036.5550 1112.7786 1139.2719 1147.4452 1175.6200 1232.3683 1260.9474 1275.6516 1338.6762 1388.1999 1392.6424 1409.9733 1434.3486 1444.8032 1455.6783 1456.1801 1516.5887 1552.1224 1561.4444 1600.8188 1630.3751 2991.1304 3071.7229 3116.5007 3123.6826 3129.0101 3136.7404 3145.7263 3164.8070 3172.9260 1.1031 3.4854 5.4944 4.3579 3.9932 4.3476 4.0881 4.6400 5.8684 8.1667 3.1118 5.7923 4.1821 3.6315 6.1742 6.0309 4.1895 6.5715 6.7966 3.3147 6.7492 1.3260 3.2476 5.3825 1.4747 1.7037 5.7412 1.3546 2.8033 1.3771 1.3497 3.4610 1.4207 2.3899 1.9605 1.6283 1.6410 1.0812 1.7708 2.1611 2.8312 2.2733 4.8400 1.2494 3.8507 3.6304 2.4185 1.0445 1.1000 4.1611 7.2357 6.7317 6.9289 6.8653 1.0368 1.0978 1.0990 1.0858 1.0891 1.0888 1.0949 1.1005 1.0964 0.0033 0.0143 0.0462 0.0773 0.0799 0.1353 0.2086 0.2938 0.5015 0.8270 0.3214 0.8430 0.6097 0.6233 1.0627 1.0980 0.8039 1.3443 1.7285 0.9290 2.1925 0.4526 1.1976 2.1104 0.5996 0.7836 2.9605 0.7312 1.5678 0.7730 0.7815 2.0993 0.8976 1.5129 1.4303 1.2452 1.2730 0.8805 1.5845 2.0245 2.7145 2.4002 5.4954 1.4277 4.5104 4.4007 2.9745 1.3040 1.3743 5.6390 10.2703 9.6701 10.4617 10.7518 5.4656 6.1029 6.2891 6.2421 6.2827 6.3119 6.3835 6.4943 6.5033 0.9373 1.3763 0.0323 1.6354 1.0269 5.8693 2.2883 0.6536 0.4078 0.0840 7.7201 2.7362 0.2758 6.4255 18.4568 16.9755 0.5472 7.1129 6.9226 0.7802 3.1116 52.1360 3.8267 3.6503 77.9282 6.5678 14.1026 2.7795 6.5534 1.1256 0.1228 0.5010 2.8154 6.8273 37.5879 10.8822 12.6344 0.3319 3.5373 23.5349 1.5776 12.7536 6.2977 12.3770 5.0469 1.7697 5.8013 20.5345 19.6666 8.6563 14.7448 30.2183 5.5289 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