Gaussian 09 GINC-KIMIK2021 CBGUSER 000118568 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:13,10,11,7,8,15,14,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s6;s2s3s4;s7;s8;s1s4s5;s10s11;s1;s5s14;s3;s7;s8;s4;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4496.inp" -scrdir="/scratch/" chk=000118568.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 13 14 14 15 12 14 9 6 9 16 9 12 19 12 15 7 8 10 17 11 18 13 20 13 21 22 15 23 24 1.4291 1.4042 1.2053 1.4366 1.4146 1.0204 1.4432 1.3947 1.0239 1.3306 1.4175 1.4108 1.4037 1.3953 1.0863 1.3963 1.0954 1.3987 1.0901 1.3983 1.0909 1.0875 1.3706 1.065 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 9 9 9 12 12 3 3 7 6 6 10 6 6 11 2 2 3 7 7 13 8 8 13 1 1 4 10 10 11 1 1 15 5 5 14 1 3 3 3 4 4 4 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 15 15 15 14 9 16 16 12 19 19 15 7 8 8 10 17 17 11 18 18 3 4 4 13 20 20 13 21 21 4 5 5 11 22 22 15 23 23 14 24 24 103.7046 124.1905 115.5984 120.2112 123.1779 121.9159 114.9062 105.4074 116.566 122.7535 120.6805 119.13 121.1517 119.7183 119.0865 121.0 119.9135 125.7252 122.9148 111.36 120.6053 119.5025 119.8922 120.7797 119.2733 119.947 111.3811 112.5831 136.0357 119.718 120.1284 120.1535 108.8209 113.5734 137.6057 109.484 119.9116 130.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 9 9 16 16 6 6 16 16 12 12 19 19 9 9 19 19 15 15 12 12 3 3 8 8 3 3 7 7 6 6 17 17 6 6 18 18 7 7 20 20 8 8 21 21 1 1 23 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 12 12 14 14 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 4 5 15 23 7 8 7 8 2 4 2 4 2 3 2 3 1 5 1 5 1 4 14 24 10 17 10 17 11 18 11 18 13 20 13 20 13 21 13 21 11 22 11 22 10 22 10 22 5 24 5 24 -179.9963 0.0002 -0.0045 179.9977 179.9958 -0.0074 -0.0029 179.9939 -0.0107 -179.9873 179.988 0.0114 0.0183 179.9957 -179.9721 0.0053 -179.9774 0.0273 0.0136 -179.9817 0.004 179.9993 -0.0069 179.9987 179.9973 0.001 0.0004 -179.9958 -179.9968 -0.0018 -0.0002 179.9948 -0.0001 -179.9967 179.9963 -0.0004 -0.0004 179.9973 -179.9955 0.0022 -0.0005 -179.9976 179.9961 -0.0009 0.0008 179.9979 -179.9969 0.0002 0.0072 -179.9992 -179.9958 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5134 LenP2D= 17341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.26D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01121 0.01207 0.01358 0.01423 0.01499 0.01725 0.01760 0.01761 0.01883 0.02002 0.02050 0.02085 0.02086 0.02108 0.02109 0.02119 0.02125 0.02131 0.02201 0.02326 0.05309 0.12072 0.15102 0.16000 0.16000 0.16000 0.16002 0.16008 0.16015 0.16125 0.20039 0.21974 0.22002 0.22364 0.23234 0.23460 0.24701 0.24809 0.25186 0.27179 0.30904 0.33956 0.34710 0.34823 0.35121 0.35187 0.36179 0.36396 0.37896 0.38009 0.40927 0.41306 0.41760 0.42991 0.43481 0.43878 0.44319 0.44554 0.45608 0.45786 0.46373 0.47281 0.48202 0.53226 0.57584 0.87107 RFO step: Lambda=-1.52834707D-07. 1 2 0.00017365 0.00000005 0.00000016 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.69736 2.69207 2.36912 2.69503 2.65118 1.93203 2.69502 2.62140 1.93159 2.49876 2.68962 2.68676 2.68397 2.66284 2.07589 2.66773 2.06191 2.67252 2.07024 2.67088 2.07065 2.06913 2.60217 2.04823 2.05291 1.80229 2.22258 1.99685 2.06375 2.19857 2.09778 1.98684 1.82181 2.04061 2.15328 2.08929 2.10049 2.09331 2.08939 2.07959 2.08867 2.11493 2.19284 2.15473 1.93562 2.09882 2.08536 2.09901 2.11873 2.07282 2.09164 1.96243 1.99232 2.32844 2.07946 2.10054 2.10318 1.87816 2.02820 2.37682 1.93020 2.10042 2.25256 -3.14159 -0.00002 0.00004 3.14159 3.14156 -0.00003 -0.00011 3.14148 0.00012 -3.14135 -3.14139 0.00032 0.00035 -3.14136 -3.14101 0.00047 -3.14106 0.00058 0.00032 -3.14124 0.00000 3.14156 0.00002 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00002 -0.00001 3.14157 0.00000 -3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14157 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00004 3.14158 -3.14158 0.00003 -0.00009 0.00009 -0.00006 -0.00003 0.00003 -0.00002 0.00011 0.00001 -0.00002 0.00005 0.00001 0.00004 0.00001 0.00005 0.00004 0.00007 0.00000 0.00008 0.00002 0.00007 0.00002 0.00003 0.00006 0.00008 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00000 -0.00007 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00002 -0.00004 0.00002 0.00009 -0.00003 0.00019 -0.00002 -0.00005 0.00006 -0.00003 0.00010 0.00002 0.00012 0.00005 0.00012 -0.00001 0.00011 0.00004 0.00013 0.00003 0.00005 0.00009 0.00012 0.00006 -0.00003 -0.00006 -0.00002 0.00008 -0.00006 0.00018 -0.00011 0.00003 0.00004 -0.00007 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00010 -0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00013 0.00007 -0.00008 -0.00002 0.00010 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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 -0.00002 -0.00001 -0.00001 0.00001 -0.00029 0.00022 -0.00006 -0.00006 0.00001 -0.00001 0.00009 0.00007 0.00000 0.00007 0.00004 -0.00002 0.00000 -0.00001 0.00007 0.00003 0.00000 0.00006 0.00002 0.00003 0.00002 0.00003 0.00004 0.00010 0.00002 0.00023 0.00009 0.00001 -0.00010 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00005 0.00010 0.00001 -0.00011 -0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00001 0.00034 -0.00007 -0.00028 0.00001 0.00004 -0.00004 -0.00026 -0.00005 0.00031 0.00010 -0.00007 -0.00003 0.00011 0.00010 -0.00020 -0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00000 0.00007 0.00002 0.00003 0.00008 0.00005 0.00010 0.00003 0.00003 0.00000 0.00001 0.00003 0.00003 -0.00016 -0.00004 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 0.00023 0.00009 0.00008 -0.00006 -0.00036 0.00024 -0.00010 -0.00003 0.00010 -0.00004 0.00028 0.00005 -0.00005 0.00013 0.00001 0.00008 0.00001 0.00012 0.00012 0.00015 -0.00001 0.00017 0.00007 0.00016 0.00005 0.00007 0.00013 0.00022 0.00009 0.00019 0.00003 -0.00001 -0.00002 -0.00008 0.00017 -0.00009 0.00003 -0.00002 -0.00005 0.00007 -0.00002 0.00007 -0.00005 -0.00001 0.00009 -0.00008 0.00008 0.00011 -0.00019 -0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00033 -0.00004 -0.00029 0.00000 0.00004 -0.00004 -0.00021 -0.00018 0.00038 0.00002 -0.00010 0.00007 0.00010 0.00009 -0.00018 -0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00006 0.00000 0.00008 0.00003 0.00003 0.00009 0.00006 0.00011 0.00003 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00015 -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 0.00021 0.00008 0.00007 -0.00006 2.69699 2.69231 2.36902 2.69500 2.65129 1.93199 2.69529 2.62145 1.93153 2.49889 2.68964 2.68684 2.68398 2.66295 2.07601 2.66788 2.06190 2.67269 2.07030 2.67104 2.07070 2.06920 2.60229 2.04845 2.05300 1.80249 2.22261 1.99684 2.06373 2.19849 2.09795 1.98675 1.82183 2.04059 2.15323 2.08936 2.10047 2.09337 2.08934 2.07958 2.08875 2.11485 2.19293 2.15483 1.93543 2.09880 2.08534 2.09905 2.11870 2.07285 2.09163 1.96276 1.99228 2.32815 2.07946 2.10059 2.10314 1.87795 2.02803 2.37720 1.93023 2.10033 2.25263 -3.14149 0.00007 -0.00014 3.14152 3.14156 -0.00003 -0.00013 3.14146 0.00018 -3.14135 -3.14131 0.00035 0.00038 -3.14127 -3.14095 0.00058 -3.14102 0.00061 0.00033 -3.14122 0.00003 3.14158 -0.00013 3.14156 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00003 -0.00001 3.14157 0.00000 -3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14157 0.00002 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00017 -3.14153 -3.14151 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000028 0.000676 0.000174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364823e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 13 14 14 15 12 14 9 6 9 16 9 12 19 12 15 7 8 10 17 11 18 13 20 13 21 22 15 23 24 1.4274 1.4246 1.2537 1.4262 1.4029 1.0224 1.4261 1.3872 1.0222 1.3223 1.4233 1.4218 1.4203 1.4091 1.0985 1.4117 1.0911 1.4142 1.0955 1.4134 1.0957 1.0949 1.377 1.0839 1.0864 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 12 6 6 9 9 9 12 12 3 3 7 6 6 10 6 6 11 2 2 3 7 7 13 8 8 13 1 1 4 10 10 11 1 1 15 5 5 14 1 3 3 3 4 4 4 5 6 6 6 7 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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 14 14 12 12 9 9 16 16 6 6 16 16 12 12 19 19 9 9 19 19 15 15 12 12 3 3 8 8 3 3 7 7 6 6 17 17 6 6 18 18 7 7 20 20 8 8 21 21 1 1 23 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 12 12 14 14 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 4 5 15 23 7 8 7 8 2 4 2 4 2 3 2 3 1 5 1 5 1 4 14 24 10 17 10 17 11 18 11 18 13 20 13 20 13 21 13 21 11 22 11 22 10 22 10 22 5 24 5 -179.9996 -0.0014 0.0021 180.0 179.9983 -0.0016 -0.0062 179.9938 0.0069 -179.9863 -179.9884 0.0184 0.0202 -179.9864 -179.9665 0.0269 -179.9692 0.033 0.0182 -179.9796 0.0001 179.9978 0.0013 180.0 -179.9998 0.0 0.0001 180.0 179.9996 -0.0013 -0.0004 179.9987 0.0002 -179.9999 -179.9997 0.0002 0.0003 179.9999 -179.9988 0.0009 -0.0003 180.0 179.9999 0.0001 0.0 179.9998 -179.9996 0.0001 -0.0022 -180.0008 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85926 0.96025 0.88328 0.99586 1.18808 1.23266 0.18109 0.36408 0.46859 1.13244 0.85922 0.97500 0.83086 1.30817 1.06042 1.05126 0.40680 0.18449 0.37092 1.15911 0.83118 0.81736 0.75669 0.95735 0.96930 1.19496 0.16694 0.16325 0.50367 1.15909 0.83123 0.82022 0.73003 0.94575 0.97975 1.20639 0.14498 0.15540 0.49406 1.15983 0.83028 0.89464 0.75799 0.94627 1.06131 0.89635 0.03480 0.18969 0.29826 1.17440 0.81408 0.76840 0.29183 0.80931 0.95213 0.81093 -0.09713 -0.20791 0.19926 1.17431 0.81411 0.74772 0.53094 0.92197 0.92275 0.80197 0.10717 0.16982 0.26654 1.17432 0.81409 0.75125 0.54333 0.95454 0.91918 0.77032 0.05402 0.11044 0.23320 1.17442 0.81437 0.79063 0.11204 0.84443 0.87034 0.80170 0.12371 0.04428 0.14011 1.17439 0.81414 0.75737 0.50064 0.92788 0.93503 0.75667 0.04602 0.04631 0.23896 1.17439 0.81409 0.75618 0.52698 0.92371 0.94624 0.74787 -0.03305 0.13000 0.24274 1.17442 0.81430 0.79051 0.20495 0.80537 0.82883 0.87718 -0.06771 0.12976 0.18797 1.17437 0.81417 0.75410 0.51370 0.94246 0.91457 0.77061 0.14551 -0.01831 0.24685 1.17442 0.81417 0.77532 0.41596 0.80799 0.88868 0.87011 0.07620 0.08464 0.25133 1.17439 0.81424 0.76959 0.45060 0.83893 0.94664 0.82133 0.06334 0.15304 0.24724 0.49881 0.20879 0.52052 0.25460 0.50359 0.18976 0.48846 0.18705 0.51884 0.25227 0.51793 0.24983 0.51925 0.24783 0.51698 0.21088 0.51315 0.21853 0.0798 4.7833 0.0005 4.7839 -67.2521 -79.8206 -91.7090 2.7375 0.0035 -0.0008 12.3418 -0.2267 -12.1151 2.7375 0.0035 -0.0008 65.0670 13.7691 0.0342 -16.7058 -4.5768 0.0249 10.7545 -1.3025 0.0099 -0.0034 -4790.6602 -524.3690 -94.4807 -1.4571 0.0328 11.8589 -0.0407 -0.0565 -0.0439 -973.6349 -1101.1108 -122.2247 0.0221 -0.0102 7.9073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,10,11,7,8,15,14,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s6;s2s3s4;s7;s8;s1s4s5;s10s11;s1;s5s14;s3;s7;s8;s4;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327481 0.000000 4.632251 2.364267 0.000000 2.339498 2.361569 2.330200 0.000000 2.308745 3.020199 4.491491 2.488726 0.000000 6.040087 3.000782 1.426151 3.713838 5.661626 0.000000 6.953073 4.399181 2.427196 4.723435 6.902223 1.421771 0.000000 6.770627 2.918465 2.505923 4.451660 5.905765 1.420294 2.457666 0.000000 3.713401 1.253687 1.402946 1.426141 3.139490 2.535660 3.769671 3.059306 0.000000 8.326019 5.396967 3.730069 6.057642 8.115349 2.455924 1.409112 2.837661 4.981440 0.000000 8.173338 4.280628 3.773807 5.845932 7.290933 2.442034 2.812559 1.411702 4.466482 2.438151 0.000000 1.427380 2.933068 3.665587 1.387185 1.322285 4.993452 6.083857 5.538014 2.506407 7.391377 6.949692 0.000000 8.874140 5.358312 4.264358 6.540033 8.293546 2.840017 2.448208 2.463585 5.272192 1.414236 1.413368 7.774460 0.000000 1.424582 5.064640 5.842070 3.512479 2.302291 7.206808 8.227292 7.769148 4.741864 9.570054 9.180696 2.236052 10.005087 0.000000 2.261098 4.442831 5.756230 3.550648 1.423287 7.002079 8.183204 7.317773 4.466420 9.443416 8.708412 2.170043 9.685622 1.377006 0.000000 4.497450 3.245730 1.022386 2.434165 4.863282 2.069874 2.515002 3.376217 2.090715 3.921613 4.511877 3.818181 4.743878 5.831545 5.984759 0.000000 6.743945 4.907215 2.635108 4.691188 7.059188 2.187932 1.098513 3.453424 4.036387 2.174127 3.911068 6.078318 3.441211 8.096972 8.237441 2.271030 0.000000 6.403675 2.202546 2.755681 4.189539 5.214242 2.177628 3.444935 1.091114 2.768056 3.928757 2.185914 5.066685 3.455262 7.248533 6.637449 3.755787 4.353003 0.000000 2.376395 3.262948 2.477847 1.022152 3.306295 3.898147 4.637811 4.894399 2.131886 6.034037 6.228209 2.028583 6.723434 3.754754 4.133001 2.140338 4.368913 4.835391 0.000000 9.087081 6.430803 4.595674 6.887517 9.057790 3.444709 2.169159 3.933151 5.919118 1.095521 3.435490 8.252194 2.182182 10.383659 10.350564 4.599986 2.492769 5.024228 6.740322 0.000000 8.842402 4.706477 4.663154 6.558767 7.713503 3.430065 3.908283 2.163851 5.139843 3.433006 1.095739 7.542994 2.177045 9.743011 9.136006 5.484151 5.006796 2.503966 7.053232 4.344961 0.000000 9.967490 6.371847 5.359167 7.632124 9.339781 3.934947 3.441414 3.454019 6.350935 2.182637 2.183468 8.856086 1.094935 11.089080 10.740750 5.817694 4.345976 4.359455 7.815799 2.519655 2.514405 0.000000 2.137293 6.128518 6.750738 4.430902 3.378144 8.144738 9.089357 8.782410 5.733413 10.458296 10.193546 3.248709 10.966521 1.083879 2.285772 6.631953 8.869062 8.300877 4.501072 11.224209 10.787466 12.056358 0.000000 3.325486 5.099268 6.667632 4.550302 2.183627 7.842332 9.083754 8.016224 5.323116 10.297190 9.375040 3.195890 10.436641 2.227476 1.086354 6.976968 9.207423 7.239112 5.194906 11.241079 9.703000 11.466720 2.845171 0.000000 2.5990390 0.2254567 0.2074603 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5121 LenP2D= 17295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.87D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.953168523685 -699.723687396152 0.229481127533 -700.167854267373 -0.444166871221 -700.236895622160 -0.069041354787 -700.256365718228 -0.019470096068 -700.260846322874 -0.004480604646 -700.261253156896 -0.000406834022 -700.261280454304 -0.000027297408 -700.261288925589 -0.000008471284 -700.261307380383 -0.000018454795 -700.261307212429 0.000000167954 -700.261307591003 -0.000000378574 -700.261307613698 -0.000000022695 -700.261307634491 -0.000000020792 -700.261307636027 -0.000000001537 -700.261307636094 -0.000000000067 -700.261307636090 0.000000000004 -700.261307636107 -0.000000000017 -700.261307636 18 6.974482939387e+02 -3.404939180579e+03 1.121906551316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13908863e-02 1.88188203e+00 1.89415628e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009002836 0.003653993 -0.000003953 0.001279064 -0.068292542 -0.000013036 0.000460645 -0.010204774 -0.000010100 -0.002602655 -0.010907881 -0.000014983 -0.014487027 0.002353761 0.000007105 0.018898653 0.013147021 -0.000004192 0.000876842 -0.001371470 -0.000001287 0.008396168 -0.014772580 -0.000007137 0.003148794 0.076287056 0.000045139 -0.007723342 0.008816391 -0.000000204 -0.003879885 -0.007031284 -0.000000174 0.005890307 0.001426930 -0.000004585 -0.011013683 -0.004190707 -0.000000283 0.003145274 0.000161206 0.000009797 -0.006284053 0.002057756 -0.000012629 0.001368429 0.000270945 -0.000003113 0.003108367 0.006910624 0.000001846 -0.002045642 0.004367857 0.000004487 0.000065850 -0.002354082 -0.000002484 -0.002754993 0.002797085 0.000002137 -0.000478777 -0.003049008 0.000000708 -0.005222021 -0.001154953 0.000001201 0.014900461 0.004336075 0.000006354 0.003956061 -0.003257420 -0.000000614 0.076287056 0.013279240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.268380970623 -700.268409148507 -0.000028177885 -700.268408476575 0.000000671932 -700.268409326936 -0.000000850361 -700.268409354457 -0.000000027521 -700.268409365348 -0.000000010891 -700.268409366026 -0.000000000678 -700.268409366097 -0.000000000071 -700.268409366109 -0.000000000012 -700.268409366 9 6.970497167980e+02 -3.393725611194e+03 1.116497382805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845660 -18.749626 -14.069802 -14.057698 -14.007841 -10.053591 -10.033738 -9.966322 -9.963531 -9.940582 -9.916118 -9.913568 -9.908678 -9.905987 -9.902768 -1.045655 -0.983589 -0.893640 -0.874474 -0.854432 -0.775813 -0.709782 -0.681940 -0.677613 -0.618588 -0.585395 -0.571664 -0.549841 -0.537141 -0.515771 -0.499036 -0.483439 -0.447622 -0.437285 -0.436850 -0.403939 -0.401999 -0.399840 -0.391911 -0.381429 -0.366033 -0.354814 -0.343742 -0.323671 -0.308405 -0.303200 -0.282519 -0.274036 -0.243396 -0.230576 -0.221154 -0.212470 -0.196735 -0.060001 -0.041989 -0.032901 -0.004870 0.005774 0.026752 0.047071 0.069853 0.088748 0.100734 0.106819 0.113232 0.127890 0.131165 0.132975 0.149697 0.154474 0.160630 0.172243 0.183944 0.218910 0.222885 0.236213 0.239424 0.251961 0.253338 0.265671 0.275855 0.279888 0.281851 0.284534 0.307778 0.312251 0.315232 0.327081 0.329234 0.330819 0.348440 0.354574 0.362020 0.365884 0.370418 0.378612 0.384632 0.391068 0.396582 0.397460 0.412545 0.424479 0.432200 0.434619 0.462453 0.469903 0.478377 0.509769 0.511449 0.520607 0.573071 0.583202 0.585044 0.594709 0.620419 0.623184 0.624936 0.635871 0.657836 0.689189 0.709925 0.719830 0.734425 0.743340 0.780662 0.786304 0.803400 0.835065 0.847708 0.856000 0.887403 0.905254 0.918806 0.937974 0.958540 0.975629 1.014023 1.035523 1.052032 1.096350 1.115269 1.132865 1.168003 1.192582 1.273713 1.283668 1.326546 1.356560 1.391952 1.435292 1.483999 1.660492 1.705202 22.276793 22.358562 22.396328 22.421713 22.540852 22.553377 22.599853 22.628053 22.670386 22.766290 31.438539 31.488057 31.497744 41.463451 41.537792 29.116149 29.116965 22.044832 22.044975 22.046961 15.959960 15.956707 15.956539 15.957435 15.955612 15.954919 15.956210 15.955827 15.956186 15.954592 2.352915 2.367085 2.287049 2.055525 2.132049 1.551660 1.792046 1.631107 1.780764 1.807818 1.600322 1.488133 1.739964 1.708495 1.597377 1.646465 1.344373 1.420914 1.376404 1.577024 1.575665 1.439007 1.488923 1.310328 1.423208 2.175316 2.149721 1.190611 1.430923 1.380376 1.647457 1.654838 1.678587 2.074684 1.135670 2.378427 1.625068 1.574692 1.967393 1.376865 1.739995 1.892447 1.327834 2.244422 2.310433 1.772546 1.501442 1.744526 1.875561 1.670570 1.292710 1.514897 1.461057 1.991549 1.397972 1.661821 1.529973 1.819916 1.063557 1.298967 1.135987 1.486849 1.169043 1.707205 1.258142 1.980087 1.367280 1.502788 1.262455 2.084950 1.483670 1.914537 1.362135 1.327920 1.796834 1.435342 1.653661 2.009873 1.405543 1.743921 1.774226 1.894625 1.537036 2.339452 2.076139 2.150365 1.506017 2.294512 2.256917 3.130631 1.515098 1.987139 2.082279 2.640996 2.853119 2.529771 2.583267 2.112075 2.329336 2.715133 2.679469 2.146618 1.928327 2.001783 2.744036 2.830887 2.606651 2.662782 2.473836 2.649318 2.599507 3.093896 2.767059 2.648153 2.682724 2.613955 2.837707 2.680300 2.857526 2.889140 2.876826 2.998719 2.886526 2.807647 2.735823 2.659226 2.617947 2.890081 2.600216 2.835658 2.876417 3.646171 3.139300 3.660195 3.723459 3.309145 5.226270 5.036106 57.408391 57.397581 57.399050 57.394003 57.408200 57.406169 57.396317 57.391821 57.396065 57.381277 80.072828 80.072767 80.070893 105.846123 105.846548 6.970497167980D+02 PT879S Tue Oct 3 11:56:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C H H H H H H H H H -0.265580 -0.179573 -0.519812 -0.466899 -0.069424 0.484695 -0.457311 -0.324677 0.283977 -0.197398 -0.229154 0.254425 -0.258025 -0.158825 -0.279341 0.292401 0.224878 0.306651 0.324492 0.228900 0.232236 0.232916 0.272136 0.268314 0.00000 -10.05359 -10.03374 -9.96632 -9.96353 -9.94058 -9.91612 -9.91357 -9.90868 -9.90599 -9.90277 -1.04565 -0.98359 -0.89364 -0.87447 -0.85443 -0.77581 -0.70978 -0.68194 -0.67761 -0.61859 -0.58540 -0.57166 -0.54984 -0.53714 -0.51577 -0.49904 -0.48344 -0.44762 -0.43728 -0.43685 -0.40394 -0.40200 -0.39984 -0.39191 -0.38143 -0.36603 -0.35481 -0.34374 -0.32367 -0.30840 -0.30320 -0.28252 -0.27404 -0.24340 -0.23058 -0.22115 -0.21247 -0.19673 -0.06000 -0.04199 -0.03290 -0.00487 0.00577 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84566 -18.74963 -14.06980 -14.05770 -14.00784 -10.05359 -10.03374 -9.96632 -9.96353 -9.94058 -9.91612 -9.91357 -9.90868 -9.90599 -9.90277 -1.04565 -0.98359 -0.89364 -0.87447 -0.85443 -0.77581 -0.70978 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13244 0.85925 0.96037 0.88920 0.99228 1.17924 1.23623 0.19039 0.36327 0.47017 1.13253 0.85915 0.97785 0.85341 1.30986 1.01994 1.05067 0.42202 0.20366 0.38502 1.15910 0.83118 0.81874 0.74827 0.96394 0.97195 1.19318 0.15736 0.16020 0.49684 1.15906 0.83125 0.82097 0.71935 0.95276 0.98524 1.20592 0.13880 0.14941 0.48802 1.15985 0.83025 0.89670 0.76290 0.93794 1.06694 0.89599 0.02708 0.19355 0.29432 1.17441 0.81412 0.76763 0.29852 0.80570 0.95128 0.80836 -0.09997 -0.20416 0.20022 1.17434 0.81413 0.74686 0.54503 0.91671 0.91206 0.79978 0.10782 0.15582 0.27108 1.17435 0.81411 0.75208 0.55090 0.94403 0.91583 0.76660 0.05696 0.12132 0.23599 1.17445 0.81441 0.79011 0.11974 0.83628 0.86322 0.79803 0.14434 0.03617 0.14869 1.17442 0.81416 0.75710 0.51286 0.91907 0.93015 0.75341 0.03971 0.05429 0.24196 1.17443 0.81412 0.75634 0.53451 0.91503 0.94072 0.74497 -0.03069 0.11832 0.24639 1.17440 0.81430 0.79142 0.19227 0.81567 0.82827 0.87719 -0.07049 0.13454 0.18499 1.17440 0.81419 0.75380 0.52762 0.93679 0.90575 0.76616 0.14327 -0.01659 0.25047 1.17446 0.81419 0.77302 0.43153 0.79093 0.88491 0.87057 0.06851 0.08183 0.25632 1.17441 0.81424 0.76977 0.45599 0.84362 0.93876 0.81496 0.06717 0.14667 0.24748 0.49973 0.20927 0.51589 0.27037 0.50578 0.18885 0.49108 0.18595 0.51599 0.25730 0.51551 0.25619 0.51555 0.25442 0.50758 0.22506 0.51046 0.22459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C H H H H H H H H H -0.272847 -0.214121 -0.500757 -0.450789 -0.065530 0.483892 -0.443626 -0.332157 0.274539 -0.197139 -0.214131 0.257432 -0.255857 -0.146267 -0.273063 0.290993 0.213738 0.305372 0.322968 0.226710 0.228294 0.230036 0.267355 0.264955 0.00000 5.08972162e-02 1.97549580e+00 5.02017160e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1294 5.0212 0.0013 5.0229 -65.6299 -81.3861 -92.0217 3.3766 0.0038 -0.0023 14.0493 -1.7069 -12.3424 3.3766 0.0038 -0.0023 70.2903 15.7718 0.0357 -18.4438 -1.5010 0.0246 11.1551 -0.4761 0.0117 0.0068 -4772.6780 -540.7761 -95.1666 1.0411 0.0273 -1.1430 -0.0541 -0.0623 -0.0486 -988.5147 -1120.6512 -123.1716 0.0302 -0.0168 1.5479 0 -700.2684094 9.584E-9 4.523E-5 10.4453035,-1.2690071,-9.1762964,2.5104135,0.0028179,-0.0017281 C01 [X(C10H9N3O2)] 0.0508972 1.9754958 0.000502 @ -0.000120487 -0.000064990 0.000004662 0.000001157 0.000060750 -0.000005155 -0.000041743 0.000029251 -0.000002744 0.000029296 0.000067080 -0.000003780 -0.000010515 -0.000045202 -0.000004139 0.000032936 0.000000589 -0.000000343 0.000021719 -0.000007066 0.000000020 0.000093206 0.000010510 -0.000000174 -0.000058196 -0.000180423 0.000013522 -0.000015825 0.000046549 0.000000130 -0.000018790 -0.000057536 0.000000065 0.000058464 0.000188389 -0.000000675 -0.000043599 -0.000017887 -0.000000082 0.000069205 -0.000033151 -0.000005698 -0.000037013 -0.000019095 0.000005556 0.000001730 -0.000016887 -0.000001430 0.000004724 0.000041701 -0.000000031 -0.000009827 -0.000006518 -0.000000025 0.000015121 -0.000020376 0.000000407 -0.000012575 0.000016333 -0.000000005 -0.000002424 -0.000019890 0.000000001 -0.000023534 -0.000015413 -0.000000009 0.000055252 0.000070019 -0.000000564 0.000011719 -0.000026736 0.000000492 194.12589999999994 AuxInfo=1/0/N:13,10,11,7,8,15,14,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s6;s2s3s4;s7;s8;s1s4s5;s10s11;s1;s5s14;s3;s7;s8;s4;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000118568 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:13,10,11,7,8,15,14,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s6;s2s3s4;s7;s8;s1s4s5;s10s11;s1;s5s14;s3;s7;s8;s4;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7428.inp" -scrdir="/scratch/" chk=000118568-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 000118568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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| 0.000190 0.000046 0.002043 0.000874 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.184634e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.9101083541 168 396 168 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,10,11,7,8,15,14,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s6;s2s3s4;s7;s8;s1s4s5;s10s11;s1;s5s14;s3;s7;s8;s4;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327481 0.000000 4.632250 2.364266 0.000000 2.339498 2.361569 2.330200 0.000000 2.308746 3.020199 4.491491 2.488726 0.000000 6.040087 3.000782 1.426152 3.713838 5.661626 0.000000 6.953073 4.399181 2.427197 4.723436 6.902223 1.421771 0.000000 6.770627 2.918464 2.505923 4.451660 5.905765 1.420293 2.457666 0.000000 3.713401 1.253686 1.402946 1.426141 3.139490 2.535661 3.769672 3.059305 0.000000 8.326020 5.396967 3.730070 6.057643 8.115349 2.455924 1.409112 2.837662 4.981441 0.000000 8.173337 4.280627 3.773807 5.845931 7.290933 2.442033 2.812559 1.411702 4.466482 2.438151 0.000000 1.427380 2.933068 3.665587 1.387184 1.322285 4.993453 6.083858 5.538014 2.506407 7.391378 6.949692 0.000000 8.874140 5.358312 4.264358 6.540033 8.293546 2.840016 2.448208 2.463586 5.272192 1.414236 1.413368 7.774460 0.000000 1.424581 5.064640 5.842069 3.512479 2.302291 7.206808 8.227292 7.769148 4.741864 9.570055 9.180695 2.236051 10.005087 0.000000 2.261098 4.442831 5.756230 3.550648 1.423287 7.002079 8.183205 7.317773 4.466420 9.443417 8.708412 2.170043 9.685622 1.377007 0.000000 4.497450 3.245729 1.022386 2.434165 4.863282 2.069875 2.515002 3.376216 2.090716 3.921613 4.511877 3.818181 4.743878 5.831545 5.984760 0.000000 6.743945 4.907215 2.635108 4.691189 7.059188 2.187933 1.098514 3.453424 4.036387 2.174128 3.911069 6.078318 3.441211 8.096972 8.237442 2.271029 0.000000 6.403675 2.202546 2.755682 4.189539 5.214242 2.177627 3.444935 1.091114 2.768056 3.928757 2.185913 5.066686 3.455262 7.248533 6.637450 3.755787 4.353003 0.000000 2.376395 3.262948 2.477847 1.022152 3.306295 3.898148 4.637811 4.894399 2.131886 6.034038 6.228208 2.028584 6.723434 3.754754 4.133001 2.140339 4.368912 4.835391 0.000000 9.087081 6.430802 4.595675 6.887517 9.057790 3.444709 2.169159 3.933152 5.919118 1.095521 3.435490 8.252194 2.182183 10.383659 10.350565 4.599986 2.492770 5.024228 6.740322 0.000000 8.842402 4.706476 4.663153 6.558767 7.713502 3.430064 3.908283 2.163851 5.139842 3.433006 1.095738 7.542994 2.177044 9.743010 9.136006 5.484150 5.006796 2.503965 7.053231 4.344961 0.000000 9.967489 6.371846 5.359167 7.632124 9.339781 3.934946 3.441413 3.454019 6.350935 2.182637 2.183468 8.856086 1.094935 11.089079 10.740750 5.817693 4.345977 4.359454 7.815798 2.519655 2.514405 0.000000 2.137293 6.128517 6.750737 4.430901 3.378143 8.144739 9.089357 8.782409 5.733412 10.458297 10.193545 3.248708 10.966520 1.083878 2.285772 6.631952 8.869062 8.300877 4.501071 11.224209 10.787465 12.056357 0.000000 3.325486 5.099268 6.667631 4.550302 2.183627 7.842332 9.083754 8.016223 5.323116 10.297191 9.375039 3.195890 10.436641 2.227477 1.086354 6.976969 9.207423 7.239113 5.194906 11.241079 9.702999 11.466720 2.845171 0.000000 C10H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,10,11,7,8,15,14,6,9,12,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1/rA:24OO1NNN2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s6;s2s3s4;s7;s8;s1s4s5;s10s11;s1;s5s14;s3;s7;s8;s4;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5990391 0.2254567 0.2074603 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= 5886 NPrTT= 30723 LenC2= 5121 LenP2D= 17295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.87D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.961152389959 -699.656445317166 0.304707072793 -700.082490944836 -0.426045627670 -700.253194208560 -0.170703263724 -700.261042717156 -0.007848508596 -700.268038586829 -0.006995869674 -700.268378830322 -0.000340243493 -700.268412809508 -0.000033979185 -700.268422538219 -0.000009728711 -700.268405778422 0.000016759797 -700.268404229079 0.000001549343 -700.268406136131 -0.000001907051 -700.268406152139 -0.000000016009 -700.268406167310 -0.000000015170 -700.268406171182 -0.000000003872 -700.268406171408 -0.000000000226 -700.268406171419 -0.000000000011 -700.268406171439 -0.000000000020 -700.268406171 18 6.970497345946e+02 -3.393725643472e+03 1.116497394351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190948. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 4.79D+02 1.72D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 1.20D+02 3.07D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 7.11D-01 9.19D-02. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 7.95D-04 3.25D-03. 62 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 2.28D-07 5.10D-05. 15 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 2.35D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 1.59D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.893 -0.988 130.792 -0.005 -0.015 53.726 382.731 -0.422 307.205 -0.012 -0.050 77.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT928.200S Tue Oct 3 12:00:45 2017 -18.84566 -18.74963 -14.06980 -14.05770 -14.00784 -10.05359 -10.03374 -9.96632 -9.96353 -9.94058 -9.91612 -9.91357 -9.90868 -9.90599 -9.90277 -1.04566 -0.98359 -0.89364 -0.87447 -0.85443 -0.77581 -0.70978 -0.68194 -0.67761 -0.61859 -0.58540 -0.57166 -0.54984 -0.53714 -0.51577 -0.49904 -0.48344 -0.44762 -0.43728 -0.43685 -0.40394 -0.40200 -0.39984 -0.39191 -0.38143 -0.36603 -0.35481 -0.34374 -0.32367 -0.30840 -0.30320 -0.28252 -0.27404 -0.24340 -0.23058 -0.22115 -0.21247 -0.19673 -0.06000 -0.04199 -0.03290 -0.00487 0.00577 0.02675 0.04707 0.06985 0.08875 0.10073 0.10682 0.11323 0.12789 0.13116 0.13298 0.14970 0.15447 0.16063 0.17224 0.18394 0.21891 0.22288 0.23621 0.23942 0.25196 0.25334 0.26567 0.27585 0.27989 0.28185 0.28454 0.30778 0.31225 0.31523 0.32708 0.32923 0.33082 0.34844 0.35457 0.36202 0.36588 0.37042 0.37862 0.38463 0.39107 0.39659 0.39747 0.41255 0.42448 0.43220 0.43462 0.46245 0.46990 0.47838 0.50977 0.51145 0.52061 0.57307 0.58320 0.58504 0.59471 0.62042 0.62318 0.62494 0.63587 0.65784 0.68919 0.70992 0.71983 0.73442 0.74334 0.78066 0.78630 0.80340 0.83506 0.84771 0.85600 0.88741 0.90525 0.91881 0.93797 0.95854 0.97563 1.01402 1.03552 1.05203 1.09635 1.11527 1.13287 1.16800 1.19258 1.27371 1.28367 1.32655 1.35656 1.39195 1.43529 1.48400 1.66049 1.70520 22.27679 22.35856 22.39633 22.42171 22.54085 22.55338 22.59985 22.62805 22.67039 22.76629 31.43854 31.48806 31.49774 41.46345 41.53779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C H H H H H H H H H -0.272847 -0.214120 -0.500759 -0.450786 -0.065532 0.483898 -0.443628 -0.332159 0.274544 -0.197138 -0.214134 0.257430 -0.255860 -0.146265 -0.273062 0.290992 0.213739 0.305373 0.322967 0.226709 0.228293 0.230037 0.267354 0.264955 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C C C C C C -0.272847 -0.214120 -0.209767 -0.127819 -0.065532 0.483898 -0.229890 -0.026786 0.274544 0.029571 0.014159 0.257430 -0.025823 0.121089 -0.008107 0.00000 -6.25623392e-02 -1.97516032e+00 5.01109130e-04 2.44892534e+02 -9.88282342e-01 1.30791902e+02 -5.36227556e-03 -1.45491573e-02 5.37259236e+01 -26.0562 -0.0011 -0.0007 0.0006 3.4856 6.7353 18.7036 37.7823 60.7832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.2711 37.5236 60.7823 75.3865 82.8179 195.3512 230.2498 237.5640 273.9937 336.9261 357.6562 407.9058 436.7090 519.9274 555.2896 578.9722 609.8488 614.2502 668.1706 695.8424 697.7517 715.3439 729.4222 758.7086 766.4072 828.6545 840.0408 847.2621 881.6943 909.2525 915.4168 971.6337 978.1803 987.2005 1000.5783 1001.8171 1030.1297 1066.5162 1092.5238 1107.5133 1167.3087 1173.4234 1186.8497 1192.2748 1263.4231 1282.4265 1323.3761 1384.4323 1430.7857 1485.5198 1492.1496 1505.7910 1519.6879 1603.8436 1611.2409 1618.6362 1678.0921 3105.8870 3133.7748 3145.3446 3166.5820 3196.3777 3246.8111 3293.0473 3521.0245 3544.2163 5.5967 5.9479 5.8856 5.7751 4.3934 6.1737 3.0250 7.7200 4.0458 8.7104 6.6065 2.9278 1.6033 2.6295 7.5702 2.9535 1.2523 6.4376 5.1887 2.0432 9.0732 1.4319 7.3498 7.2670 1.6904 6.0353 1.2707 1.3453 8.2108 6.0874 1.4214 1.3502 6.7418 6.4907 1.3047 7.7241 2.1202 2.5549 1.5715 1.3537 3.2536 1.0558 2.9825 1.1539 2.2833 1.5763 1.4476 6.2265 2.3380 2.4056 3.3001 2.1648 1.9013 5.0955 8.3930 6.5802 5.8204 1.0887 1.0867 1.0933 1.0998 1.0951 1.0933 1.1091 1.0766 1.0761 0.0021 0.0049 0.0128 0.0193 0.0178 0.1388 0.0945 0.2567 0.1790 0.5826 0.4979 0.2870 0.1802 0.4188 1.3753 0.5833 0.2744 1.4311 1.3648 0.5829 2.6026 0.4317 2.3040 2.4647 0.5850 2.4417 0.5283 0.5690 3.7607 2.9652 0.7018 0.7510 3.8007 3.7270 0.7696 4.5674 1.3256 1.7122 1.1052 0.9783 2.6121 0.8565 2.4753 0.9664 2.1474 1.5274 1.4938 7.0313 2.8200 3.1278 4.3292 2.8920 2.5871 7.7226 12.8377 10.1575 9.6569 6.1879 6.2876 6.3726 6.4973 6.5921 6.7906 7.0863 7.8637 7.9639 0.0009 0.6584 6.5913 0.5186 0.2757 7.5518 1.0748 0.6327 11.8165 2.0653 3.7288 0.0289 0.1907 39.5987 14.5084 12.4481 129.8799 1.4329 27.3130 61.6567 28.3558 41.5023 0.8616 13.5772 101.3256 8.7945 0.0901 13.3546 20.4921 12.8391 14.3822 0.1592 1.2101 0.5889 2.9747 10.0801 8.6020 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