Gaussian 09 GINC-KIMIK2030 CBGUSER 000216915 EM64L-G09RevD.01 21-Nov-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 298.27669999999983 0 1 AuxInfo=1/0/N:19,15,20,14,12,17,18,11,9,10,13,16,6,7,8,4,5,3,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:27SSOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3;s4s5;s7;s1s9;;s9;s3s6s12;s11;s10;s2s8s14;s6s11;s2s11;s15;s1s19;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29950.inp" -scrdir="/scratch/" chk=000216915.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 000216915 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 1 1 2 2 3 3 4 5 6 6 7 8 9 9 10 11 11 11 12 12 14 14 15 15 17 18 19 19 20 10 20 16 18 7 13 8 8 13 17 9 16 10 12 15 14 17 18 13 21 16 22 19 23 24 25 20 26 27 1.7432 1.7319 1.7287 1.7098 1.3752 1.4287 1.216 1.2224 1.3915 1.3025 1.3496 1.445 1.4372 1.4542 1.3704 1.4393 1.4662 1.383 1.3733 1.0736 1.3739 1.0906 1.4399 1.0816 1.1051 1.0824 1.3646 1.0822 1.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 16 7 13 3 4 4 5 7 7 10 1 1 9 14 14 17 9 9 13 3 3 6 11 11 16 10 10 19 2 2 8 6 6 11 2 2 11 15 15 20 1 1 19 1 2 3 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 18 13 17 9 5 16 16 10 12 12 9 15 15 17 18 18 13 21 21 6 12 12 16 22 22 19 23 23 8 14 14 11 24 24 11 25 25 20 26 26 19 27 27 92.7749 92.3184 107.8926 122.7783 108.643 125.8241 118.786 115.3898 123.6431 109.5564 126.8005 119.9675 110.3044 129.7281 123.7017 112.8739 123.4244 105.2183 126.3515 128.4302 119.3945 108.6897 131.9158 111.4883 123.0334 125.4783 112.8878 125.0015 122.1107 118.4534 111.9541 129.5925 118.6283 125.9073 115.4644 111.3653 121.9298 126.7049 113.4554 121.6474 124.8973 110.5776 121.37 128.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 20 20 10 10 18 18 16 16 13 7 7 17 17 13 13 3 3 4 4 5 5 7 7 12 12 7 7 10 10 1 1 9 9 17 17 18 18 14 14 18 18 14 14 17 17 9 9 21 21 11 11 22 22 10 10 23 23 15 15 26 26 1 1 1 1 2 2 2 2 3 3 3 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 10 10 20 20 16 16 18 18 7 13 13 13 13 17 17 9 9 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 9 15 19 27 8 14 11 25 9 6 12 3 12 11 24 10 12 2 14 2 14 1 15 1 15 13 21 13 21 19 23 19 23 16 22 16 22 6 24 6 24 2 25 2 25 3 6 3 6 2 8 2 8 20 26 20 26 1 27 1 27 179.9984 -0.002 0.0024 -179.9991 -179.9986 -0.0015 0.0023 -179.9987 -0.002 179.9983 0.0006 -0.0166 179.9804 179.9949 0.0002 -179.9958 0.0026 -179.9646 0.0389 0.031 -179.9655 0.0887 -179.9107 -179.9093 0.0912 -0.0021 179.9946 179.9962 -0.0072 0.001 -179.9972 -179.9994 0.0023 -179.9992 0.0029 0.0013 -179.9965 -0.0641 179.9312 179.9353 -0.0694 -0.0025 179.9986 179.9981 -0.0008 0.0008 -179.9964 -179.9957 0.007 0.0004 179.9971 179.9982 -0.0051 0.0008 -179.9993 179.9992 -0.001 -0.0023 179.9994 179.9979 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 10153 NPrTT= 51799 LenC2= 7645 LenP2D= 24185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.34D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01096 0.01213 0.01589 0.01596 0.01629 0.01645 0.01652 0.01655 0.01767 0.01788 0.01804 0.01831 0.01846 0.01962 0.01976 0.02014 0.02071 0.02111 0.02116 0.02129 0.02173 0.02275 0.02981 0.10017 0.13434 0.15588 0.16000 0.16000 0.16001 0.16017 0.16030 0.18327 0.22046 0.22226 0.23070 0.23666 0.23904 0.24301 0.24645 0.25000 0.25000 0.25000 0.25029 0.25417 0.25651 0.26619 0.29137 0.30999 0.31809 0.32952 0.33125 0.33529 0.34745 0.35730 0.35760 0.35836 0.36390 0.36446 0.36844 0.37832 0.38723 0.39328 0.40169 0.42044 0.43772 0.46445 0.47338 0.47851 0.49816 0.50207 0.54915 0.57871 0.66989 0.80593 0.95599 RFO step: Lambda=-2.65823140D-05. 1 2 3 0.00189514 0.00000243 0.00000000 0.00001089 0.00001077 0.00001077 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 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D59 D60 D61 3.41926 3.38159 3.41781 3.36133 2.74609 2.70420 2.43787 2.44641 2.59875 2.49242 2.58914 2.73245 2.74281 2.72199 2.63243 2.72949 2.75826 2.64760 2.62170 2.05098 2.61022 2.06117 2.71689 2.06463 2.08744 2.05943 2.61941 2.06313 2.05613 1.57059 1.54385 1.89042 2.13878 1.83618 2.18265 2.05273 2.04780 2.10220 1.95091 2.23008 2.10879 1.93560 2.23879 2.16722 1.96352 2.15245 1.85461 2.23199 2.19659 2.11620 1.89266 2.27433 1.95812 2.15130 2.17377 1.98581 2.14734 2.15003 2.08498 1.97996 2.21825 2.09437 2.14237 2.04645 1.97933 2.07569 2.22816 1.97502 2.15681 2.15135 1.95775 2.07493 2.25050 3.14146 -0.00001 0.00001 3.14156 3.14154 -0.00004 0.00002 -3.14155 -0.00002 3.14150 -0.00001 -0.00010 3.14139 -3.14151 0.00008 -3.14144 0.00005 3.13944 -0.00216 0.00200 -3.13960 0.00047 -3.14127 -3.14100 0.00044 -0.00006 -3.14155 3.14142 -0.00007 0.00002 -3.14157 -3.14144 0.00015 3.14152 -0.00006 -0.00003 3.14158 -0.00016 3.14144 3.14139 -0.00020 0.00000 3.14157 -3.14155 0.00002 0.00004 -3.14146 3.14154 0.00004 0.00005 -3.14153 -3.14156 0.00004 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14155 3.14159 0.00004 0.00070 0.00059 0.00094 0.00045 0.00116 -0.00038 0.00188 0.00191 0.00010 0.00009 0.00028 0.00113 0.00045 0.00019 0.00092 0.00013 -0.00004 0.00093 0.00014 0.00034 0.00032 0.00000 0.00030 0.00029 0.00005 0.00028 0.00099 0.00026 0.00038 -0.00010 -0.00030 0.00035 -0.00030 -0.00072 0.00010 -0.00030 0.00020 -0.00027 0.00040 -0.00013 0.00023 0.00010 -0.00033 0.00001 -0.00007 0.00006 -0.00004 0.00004 -0.00001 0.00026 0.00000 -0.00027 -0.00008 0.00003 0.00005 -0.00004 0.00001 0.00002 0.00028 0.00027 -0.00055 0.00016 -0.00021 0.00005 0.00018 -0.00006 -0.00011 -0.00012 0.00007 0.00005 0.00016 -0.00004 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00021 -0.00021 -0.00021 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00330 0.00271 0.00363 0.00359 0.00221 0.00148 0.00310 0.00306 -0.00119 0.00104 0.00094 0.00000 0.00017 -0.00088 0.00053 0.00052 -0.00092 0.00028 0.00038 0.00037 -0.00034 -0.00001 -0.00052 0.00041 -0.00008 0.00029 0.00051 0.00031 0.00038 -0.00122 -0.00162 0.00090 0.00076 -0.00174 -0.00025 -0.00022 0.00026 -0.00170 0.00118 0.00052 0.00057 0.00009 -0.00067 0.00042 0.00000 -0.00043 0.00080 0.00054 -0.00134 0.00112 -0.00115 0.00003 0.00024 0.00045 -0.00068 0.00053 -0.00126 0.00073 0.00062 0.00073 -0.00135 0.00042 -0.00165 0.00123 0.00065 -0.00122 0.00057 0.00005 0.00116 -0.00122 0.00054 -0.00101 0.00047 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00217 0.00214 -0.00217 -0.00220 0.00003 0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00004 0.00005 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00007 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00002 0.00038 -0.00079 0.00210 -0.00221 0.00026 0.00015 0.00075 -0.00051 0.00008 0.00099 0.00078 0.00039 0.00080 -0.00003 0.00033 0.00100 0.00019 0.00043 0.00057 0.00004 0.00097 0.00031 0.00014 0.00040 0.00085 0.00030 0.00052 0.00046 0.00022 -0.00034 -0.00155 -0.00056 -0.00015 -0.00041 0.00056 0.00003 0.00042 -0.00045 0.00035 -0.00007 -0.00028 -0.00034 0.00005 0.00029 -0.00085 0.00027 0.00058 -0.00002 0.00133 -0.00131 -0.00018 -0.00017 0.00035 -0.00014 0.00041 -0.00027 0.00035 -0.00007 -0.00028 0.00001 0.00024 -0.00025 -0.00001 0.00029 -0.00027 -0.00013 -0.00040 0.00053 -0.00013 0.00034 -0.00021 -0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00006 0.00007 -0.00013 -0.00012 -0.00012 -0.00010 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00316 0.00269 0.00401 0.00280 0.00432 -0.00073 0.00337 0.00320 -0.00044 0.00053 0.00102 0.00099 0.00095 -0.00050 0.00133 0.00049 -0.00059 0.00128 0.00057 0.00080 0.00024 0.00003 0.00045 0.00073 0.00006 0.00070 0.00136 0.00061 0.00090 -0.00077 -0.00141 0.00056 -0.00079 -0.00230 -0.00033 -0.00055 0.00089 -0.00167 0.00160 0.00007 0.00092 0.00003 -0.00095 0.00008 0.00005 -0.00013 -0.00004 0.00081 -0.00077 0.00110 0.00018 -0.00128 0.00006 0.00027 -0.00033 0.00040 -0.00085 0.00046 0.00097 0.00066 -0.00163 0.00043 -0.00141 0.00098 0.00064 -0.00093 0.00029 -0.00007 0.00076 -0.00069 0.00042 -0.00067 0.00026 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00213 0.00210 -0.00211 -0.00214 -0.00009 -0.00009 -0.00008 -0.00008 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 3.42243 3.38428 3.42182 3.36413 2.75040 2.70347 2.44124 2.44962 2.59830 2.49295 2.59016 2.73344 2.74377 2.72150 2.63376 2.72998 2.75767 2.64888 2.62227 2.05178 2.61045 2.06120 2.71734 2.06536 2.08750 2.06012 2.62077 2.06374 2.05703 1.56983 1.54245 1.89098 2.13799 1.83388 2.18233 2.05218 2.04868 2.10053 1.95251 2.23015 2.10972 1.93563 2.23784 2.16730 1.96357 2.15231 1.85457 2.23280 2.19582 2.11730 1.89284 2.27305 1.95818 2.15157 2.17344 1.98621 2.14649 2.15049 2.08594 1.98062 2.21662 2.09480 2.14096 2.04743 1.97997 2.07476 2.22845 1.97494 2.15758 2.15066 1.95817 2.07426 2.25076 3.14145 -0.00003 0.00002 3.14157 3.14155 -0.00002 0.00001 -3.14157 -0.00001 3.14148 -0.00002 -0.00009 3.14139 -3.14150 0.00009 -3.14144 0.00003 3.14157 -0.00006 -0.00011 3.14145 0.00037 -3.14136 -3.14108 0.00037 -0.00005 -3.14154 3.14142 -0.00007 0.00002 -3.14157 -3.14144 0.00015 3.14154 -0.00006 -0.00001 3.14158 -0.00014 3.14145 3.14140 -0.00019 0.00000 3.14158 -3.14155 0.00003 0.00004 -3.14145 3.14153 0.00004 0.00002 -3.14154 -3.14157 0.00005 -0.00001 3.14158 3.14159 -0.00001 -0.00001 -3.14156 3.14159 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001906 0.000366 0.008440 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.132298e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 6 6 7 8 9 9 10 11 11 11 12 12 14 14 15 15 17 18 19 19 20 10 20 16 18 7 13 8 8 13 17 9 16 10 12 15 14 17 18 13 21 16 22 19 23 24 25 20 26 27 1.8094 1.7895 1.8086 1.7787 1.4532 1.431 1.2901 1.2946 1.3752 1.3189 1.3701 1.446 1.4514 1.4404 1.393 1.4444 1.4596 1.401 1.3873 1.0853 1.3813 1.0907 1.4377 1.0926 1.1046 1.0898 1.3861 1.0918 1.0881 -DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = 0.0009|-DE/DX = 0.0004|-DE/DX = 0.0012|-DE/DX = -0.0004|-DE/DX = 0.0019|-DE/DX = 0.0019|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0011|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = 0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 16 7 13 3 4 4 5 7 7 10 1 1 9 14 14 17 9 9 13 3 3 6 11 11 16 10 10 19 2 2 8 6 6 11 2 2 11 15 15 20 1 1 19 1 2 3 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 18 13 17 9 5 16 16 10 12 12 9 15 15 17 18 18 13 21 21 6 12 12 16 22 22 19 23 23 8 14 14 11 24 24 11 25 25 20 26 26 19 27 27 89.9884 88.4562 108.3132 122.5429 105.2054 125.0569 117.6126 117.33 120.447 111.7787 127.7743 120.8249 110.9019 128.2731 124.1725 112.5014 123.326 106.2614 127.8834 125.8552 121.2494 108.4412 130.3094 112.1918 123.2602 124.548 113.7787 123.0334 123.1879 119.4603 113.4432 127.0964 119.9986 122.7486 117.2528 113.4074 118.9285 127.6641 113.1601 123.5764 123.2635 112.1709 118.8847 128.9444 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 D59 D60 20 20 10 10 18 18 16 16 13 7 7 17 17 13 13 3 3 4 4 5 5 7 7 12 12 7 7 10 10 1 1 9 9 17 17 18 18 14 14 18 18 14 14 17 17 9 9 21 21 11 11 22 22 10 10 23 23 15 15 26 1 1 1 1 2 2 2 2 3 3 3 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 10 10 20 20 16 16 18 18 7 13 13 13 13 17 17 9 9 16 16 16 16 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 9 15 19 27 8 14 11 25 9 6 12 3 12 11 24 10 12 2 14 2 14 1 15 1 15 13 21 13 21 19 23 19 23 16 22 16 22 6 24 6 24 2 25 2 25 3 6 3 6 2 8 2 8 20 26 20 26 1 27 1 179.9922 -0.0007 0.0004 179.9984 179.9972 -0.0026 0.0014 -179.9976 -0.0014 179.9947 -0.0006 -0.0057 179.9884 -179.9953 0.0045 -179.9913 0.0028 179.8765 -0.1238 0.1145 180.1142 0.0268 -179.9816 -179.9662 0.0253 -0.0032 -179.9976 179.9904 -0.0041 0.0009 -179.9989 -179.9913 0.0088 179.9957 -0.0033 -0.002 179.9991 -0.009 179.9912 179.9883 -0.0115 0.0 179.9989 -179.9976 0.0013 0.0022 -179.9925 179.9968 0.0021 0.003 -179.9967 -179.998 0.0022 -0.0007 179.9994 179.9991 -0.0008 0.0001 -179.9977 180.0 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.27669999999983 AuxInfo=1/0/N:19,15,20,14,12,17,18,11,9,10,13,16,6,7,8,4,5,3,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:27SSOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3;s4s5;s7;s1s9;;s9;s3s6s12;s11;s10;s2s8s14;s6s11;s2s11;s15;s1s19;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.124040 0.000000 4.446461 6.755341 0.000000 11.575099 3.851187 7.914951 0.000000 12.795668 2.823547 8.722956 2.170910 0.000000 6.347624 4.922788 2.434978 5.491976 6.463212 0.000000 3.080014 8.118244 1.375230 9.044721 9.998507 3.574660 0.000000 11.695813 2.730727 7.744412 1.215957 1.222419 5.407489 8.975135 0.000000 2.758100 8.494112 2.213439 8.826505 10.047489 3.626938 1.349603 8.939509 0.000000 1.743167 9.899557 3.596179 9.989387 11.339593 4.997471 2.456886 10.200244 1.437226 0.000000 8.577820 2.561123 4.268010 4.298276 4.548854 2.382550 5.607985 3.739027 5.933145 7.339394 0.000000 4.154465 7.441943 2.276987 7.427947 8.757225 2.525036 2.291291 7.614850 1.454199 2.585396 4.907506 0.000000 4.956126 6.254553 1.428684 6.787597 7.850131 1.391547 2.267086 6.778197 2.247051 3.645498 3.693981 1.373342 0.000000 9.227403 2.579172 5.193859 2.906216 3.573797 2.889419 6.437105 2.550786 6.486445 7.807597 1.439259 5.241653 4.277066 0.000000 2.564095 10.623127 4.752176 10.229357 11.777783 5.711092 3.756359 10.593844 2.541923 1.370416 8.093620 3.186145 4.478715 8.348839 0.000000 10.585265 1.728707 6.465703 2.293224 2.257701 4.238372 7.748397 1.445027 7.851619 9.180366 2.325497 6.615590 5.629775 1.373948 9.715500 0.000000 7.144523 3.980778 2.801953 5.445381 5.971797 1.302543 4.147441 5.073480 4.554938 5.982157 1.466230 3.683379 2.365504 2.561867 6.840486 3.719878 0.000000 9.598205 1.709841 5.172432 4.756360 4.340975 3.662462 6.546897 3.880189 7.059271 8.489595 1.383030 6.160818 4.871316 2.351956 9.336311 2.480145 2.509306 0.000000 2.553997 12.034438 5.935864 11.653688 13.217446 7.113892 4.775275 12.032406 3.745781 2.342259 9.493635 4.592763 5.839460 9.784459 1.439878 11.152514 8.204534 10.710421 0.000000 1.731913 12.406598 5.924723 12.418372 13.836888 7.512729 4.613951 12.685005 3.914974 2.516042 9.845507 5.081358 6.152888 10.317989 2.345092 11.691523 8.467361 10.966766 1.364578 0.000000 4.682923 7.719772 3.325243 7.151208 8.696372 2.976587 3.320749 7.506714 2.262282 2.965318 5.280237 1.073552 2.207120 5.326017 3.090217 6.676502 4.256256 6.615852 4.526696 5.282551 0.000000 8.802728 3.639647 5.108172 2.826268 4.113608 2.675368 6.218457 2.936543 6.045284 7.273002 2.229847 4.688938 3.962905 1.090605 7.664407 2.194657 2.863685 3.376660 9.103966 9.750471 4.583585 0.000000 3.618315 10.304680 5.005361 9.553033 11.222751 5.482983 4.252090 10.017308 2.917666 2.179052 7.837425 3.045773 4.417092 7.910680 1.081586 9.252959 6.707410 9.145399 2.213305 3.353078 2.589942 7.126053 0.000000 6.996519 4.379919 2.552706 6.417054 6.703650 2.146255 3.917729 5.921286 4.638687 6.069875 2.182784 4.089779 2.717982 3.510872 7.095385 4.505180 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74104 1.22735 0.97767 1.00699 1.09794 0.83282 1.79077 1.80054 1.80592 0.21123 0.20934 0.20925 0.61207 0.74301 0.80129 0.26190 0.50194 0.80784 0.74106 1.22731 0.97810 1.00611 1.11074 0.80084 1.79962 1.79207 1.80533 0.20914 0.21098 0.20910 0.73546 0.62936 0.79660 0.42214 0.29452 0.77751 1.13257 0.85896 0.97595 0.89884 0.97006 1.15911 1.24280 0.19659 0.32101 0.44680 1.13261 0.85890 0.98489 0.90634 1.32512 0.96910 1.05115 0.39956 0.18968 0.34774 1.13261 0.85891 0.98272 0.91230 0.96018 1.33547 1.05122 0.18695 0.40726 0.35681 1.15965 0.83040 0.88231 0.71668 0.94666 1.15227 0.85972 -0.03019 0.24655 0.28543 1.16015 0.82977 0.92841 0.80072 0.76886 1.09033 0.92475 0.04589 0.20651 0.28037 1.15946 0.83056 0.89998 0.53556 0.99829 1.00009 0.99998 0.10971 0.08390 0.28034 1.17434 0.81386 0.77306 0.34792 0.93377 0.85665 0.81417 -0.21953 0.01813 0.21665 1.17424 0.81392 0.73830 0.67719 0.88374 0.90995 0.86503 -0.09104 -0.01971 0.29656 1.17435 0.81399 0.76082 0.36461 0.91781 0.89743 0.80745 -0.20644 -0.31805 0.21887 1.17425 0.81407 0.74625 0.56200 0.88626 0.96559 0.80751 0.07248 0.20747 0.24402 1.17446 0.81398 0.78709 0.29223 0.88745 0.78371 0.86159 -0.00379 -0.00433 0.20501 1.17435 0.81396 0.75322 0.55990 0.91006 0.96026 0.74889 0.04914 0.17672 0.17101 1.17434 0.81408 0.75048 0.52521 0.91877 0.92419 0.79120 0.08686 0.07417 0.22914 1.17425 0.81397 0.75692 0.54254 0.91376 0.80711 0.91435 0.00534 -0.02954 0.29572 1.17441 0.81405 0.76777 0.55567 0.90817 0.94241 0.73026 0.00587 0.22729 0.19907 1.17429 0.81404 0.74995 0.76858 0.86255 0.98708 0.80432 0.07327 0.21036 0.28771 1.17437 0.81417 0.75740 0.44904 0.90060 0.93679 0.79188 0.02407 0.06948 0.23752 1.17434 0.81416 0.76013 0.62311 0.94674 0.87746 0.82296 0.18042 0.04285 0.29887 0.51200 0.20601 0.50065 0.17360 0.51702 0.22672 0.51057 0.23073 0.50656 0.19120 0.51575 0.23035 0.51040 0.20905 2.9739 0.9111 0.0295 3.1105 -139.7996 -125.8880 -130.7365 -32.4307 0.1449 -0.1864 -7.6582 6.2534 1.4049 -32.4307 0.1449 -0.1864 381.4428 -23.5387 -35.1230 3.2245 30.7260 -8.1191 -34.5517 -13.2460 -10.9138 -2.3725 -16072.0424 -1264.2882 -147.3707 -697.5794 -35.3694 -185.8086 -4.3020 -79.3232 -2.2441 -2913.6306 -2752.4190 -251.7128 -4.8536 -23.3756 78.3487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.27669999999983 AuxInfo=1/0/N:19,15,20,14,12,17,18,11,9,10,13,16,6,7,8,4,5,3,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:27SSOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3;s4s5;s7;s1s9;;s9;s3s6s12;s11;s10;s2s8s14;s6s11;s2s11;s15;s1s19;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.326076 0.000000 4.538131 6.867109 0.000000 11.571673 3.998975 7.880780 0.000000 12.981650 2.960456 8.851650 2.293206 0.000000 6.422430 5.056125 2.445545 5.445365 6.580656 0.000000 3.095402 8.308208 1.453167 9.061665 10.193356 3.646166 0.000000 11.778043 2.816790 7.765315 1.290066 1.294585 5.421183 9.061617 0.000000 2.841128 8.617724 2.243505 8.743814 10.147892 3.618863 1.370114 8.938097 0.000000 1.809396 10.037715 3.636673 9.906466 11.444581 5.002974 2.449350 10.206679 1.451434 0.000000 8.679811 2.665878 4.288837 4.292700 4.664953 2.407295 5.703442 3.746708 5.952563 7.372146 0.000000 4.228755 7.558644 2.286594 7.345441 8.848401 2.506862 2.327330 7.610550 1.440417 2.596681 4.914032 0.000000 5.048303 6.360217 1.431001 6.727033 7.952223 1.375197 2.338003 6.779347 2.262452 3.678772 3.694342 1.387346 0.000000 9.343703 2.677086 5.235046 2.877307 3.650654 2.930811 6.548755 2.531399 6.519563 7.853190 1.444383 5.270954 4.304185 0.000000 2.648191 10.746439 4.799610 10.101938 11.841898 5.702552 3.771767 10.567091 2.559672 1.393022 8.109775 3.196934 4.511222 8.371921 0.000000 10.709543 1.808626 6.512964 2.341839 2.342129 4.287903 7.868044 1.445951 7.892563 9.233498 2.345476 6.652219 5.663046 1.381267 9.744770 0.000000 7.252185 4.074224 2.829242 5.403038 6.074911 1.318930 4.248709 5.066594 4.579789 6.020598 1.459607 3.688004 2.362653 2.566131 6.865357 3.734223 0.000000 9.710146 1.778739 5.195433 4.808315 4.481484 3.700620 6.647686 3.915852 7.091769 8.536139 1.401049 6.179075 4.879099 2.366033 9.370198 2.502337 2.518021 0.000000 2.644922 12.164656 6.001658 11.513121 13.276570 7.112429 4.799139 11.999790 3.778181 2.371199 9.518626 4.606391 5.880188 9.808388 1.437714 11.181985 8.242520 10.756498 0.000000 1.789460 12.578636 6.013635 12.332052 13.954036 7.547503 4.641447 12.702565 3.966496 2.544556 9.912760 5.115285 6.218419 10.385118 2.357113 11.766291 8.545758 11.054712 1.386132 0.000000 4.792591 7.790954 3.336802 6.998282 8.718382 2.917601 3.372196 7.441343 2.274356 3.010017 5.239982 1.085333 2.206038 5.301637 3.126338 6.659313 4.219543 6.592228 4.558589 5.338306 0.000000 8.930962 3.733197 5.167655 2.721479 4.147921 2.726250 6.342824 2.883242 6.090607 7.329743 2.236956 4.736251 4.011943 1.090722 7.694580 2.192333 2.877641 3.393881 9.130005 9.819616 4.573306 0.000000 3.705584 10.366042 5.005869 9.361805 11.216193 5.416373 4.245153 9.927206 2.896278 2.189408 7.790618 3.013693 4.400249 7.872053 1.092555 9.219873 6.669376 9.116616 2.231670 3.384064 2.578330 7.095742 0.000000 7.064978 4.488871 2.527893 6.402488 6.841989 2.129795 3.972677 5.941737 4.626299 6.072051 2.197103 4.052445 2.666199 3.528398 7.091003 4.540130 1.104624 2.741672 8.395290 8.519264 4.793768 3.962333 7.061527 0.000000 9.731082 2.495381 5.199057 5.889329 5.397875 4.194949 6.635843 4.951969 7.277633 8.728036 2.239761 6.549142 5.182570 3.419106 9.686555 3.566831 2.890978 1.089801 11.026280 11.191566 7.108506 4.403294 9.549620 2.674196 0.000000 3.698915 12.926665 6.991041 11.986277 13.855638 7.905871 5.845192 12.566771 4.749519 3.398240 10.309256 5.410567 6.743220 10.484207 2.234981 11.841801 9.092045 11.589642 1.091761 2.184809 5.183163 9.731360 2.639566 9.323325 11.921106 0.000000 2.503411 13.614690 6.961773 13.420110 15.034196 8.600571 5.549012 13.785587 4.997283 3.603733 10.949804 6.189769 7.258317 11.455626 3.412698 12.836330 9.564999 12.063862 2.236343 1.088058 6.425970 10.903107 4.397273 9.484351 12.158377 2.669701 0.000000 0.9858758 0.0782744 0.0725168 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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 10153 NPrTT= 51799 LenC2= 7610 LenP2D= 24005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.37D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1645.56192996015 -1644.99734360878 0.564586351370 -1641.96081704849 3.036526560287 -1645.68550923361 -3.724692185117 -1645.90549179525 -0.219982561634 -1645.89536070515 0.010131090096 -1646.04039205129 -0.145031346137 -1646.09036978102 -0.049977729728 -1646.09189540095 -0.001525619934 -1646.09285792690 -0.000962525949 -1646.09289067578 -0.000032748879 -1646.09290801525 -0.000017339474 -1646.09291460647 -0.000006591220 -1646.09291597677 -0.000001370300 -1646.09295064186 -0.000034665085 -1646.09295019567 0.000000446182 -1646.09295064986 -0.000000454184 -1646.09295073994 -0.000000090080 -1646.09295096900 -0.000000229062 -1646.09295097412 -0.000000005117 -1646.09295097433 -0.000000000209 -1646.09295097437 -0.000000000040 -1646.09295097441 -0.000000000046 -1646.09295097 23 1.641758516862e+03 -6.973682163907e+03 2.136974169327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206039. IVT= 180064 IEndB= 180064 NGot= 939524096 MDV= 586481138 LenX= 586481138 LenY= 586427797 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17001998e+00 3.58446098e-01 1.16108855e-02 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 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008997400 0.050363886 0.000168008 -0.055054792 0.031546487 -0.000405306 -0.027885361 -0.001135528 -0.000233161 0.037581214 -0.092204124 0.000196229 -0.097710731 0.026023123 -0.000826857 0.023819419 -0.010792451 0.000188497 0.048133605 0.021056967 0.000420457 0.047069499 0.051292463 0.000492124 -0.022225449 -0.017612024 -0.000199611 -0.013283419 0.006259760 -0.000116870 0.022595392 -0.009330301 0.000170607 0.013598404 0.004956240 0.000104083 -0.029944378 0.000490935 -0.000254983 0.009460034 -0.009244763 0.000074221 0.010964371 -0.019326422 0.000071980 0.019822141 -0.010691690 0.000146935 -0.017887062 0.007128958 -0.000149184 0.016544196 0.009689283 0.000146479 -0.013165189 -0.023926789 -0.000158509 0.013175107 -0.003391635 0.000110758 -0.003596339 -0.008035792 -0.000027341 -0.000091516 0.000266176 -0.000001478 -0.005630788 -0.005090307 -0.000063960 0.004812875 -0.001299348 0.000048273 -0.001765031 0.004623371 -0.000005534 0.005149244 -0.005008001 0.000038965 0.006517153 0.003391525 0.000065177 0.097710731 0.022692911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1646.12345587179 -1646.12377976126 -0.000323889474 -1646.12362977941 0.000149981853 -1646.12380653466 -0.000176755251 -1646.12381568672 -0.000009152063 -1646.12381894703 -0.000003260303 -1646.12396955728 -0.000150610256 -1646.12396904619 0.000000511090 -1646.12396957241 -0.000000526216 -1646.12396973387 -0.000000161460 -1646.12396984658 -0.000000112709 -1646.12396986537 -0.000000018795 -1646.12396986669 -0.000000001319 -1646.12396986675 -0.000000000063 -1646.12396986676 -0.000000000009 -1646.12396987 15 1.640375045577e+03 -6.923984493390e+03 2.113129193781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206039. IVT= 180064 IEndB= 180064 NGot= 939524096 MDV= 586481138 LenX= 586481138 LenY= 586427797 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.173964 -88.132232 -18.857772 -18.814701 -18.814279 -14.231399 -14.068322 -14.045945 -10.015363 -10.012830 -9.989521 -9.984268 -9.975666 -9.970552 -9.964414 -9.960417 -9.944956 -9.942020 -9.931496 -9.927669 -7.774846 -7.733501 -5.796787 -5.791796 -5.786469 -5.755439 -5.750467 -5.745168 -1.126263 -1.051631 -0.970406 -0.902051 -0.866123 -0.834125 -0.803675 -0.768736 -0.749734 -0.727241 -0.690028 -0.684645 -0.672773 -0.630499 -0.587869 -0.559908 -0.543799 -0.534224 -0.516266 -0.514434 -0.501423 -0.491436 -0.487513 -0.460041 -0.458116 -0.444125 -0.438808 -0.431826 -0.405890 -0.401545 -0.393642 -0.389735 -0.377139 -0.364292 -0.363045 -0.361050 -0.350139 -0.346313 -0.322364 -0.296649 -0.287031 -0.286911 -0.279621 -0.271889 -0.271749 -0.253246 -0.245088 -0.242936 -0.235811 -0.215475 -0.156041 -0.135673 -0.091530 -0.063423 -0.046742 -0.027159 -0.014892 -0.007897 0.000932 0.003379 0.022954 0.038786 0.050175 0.061283 0.078327 0.087135 0.093927 0.105066 0.114738 0.124497 0.127254 0.133695 0.148649 0.164844 0.177777 0.183051 0.195764 0.211608 0.217750 0.220870 0.222030 0.231581 0.240294 0.251118 0.260881 0.266612 0.267688 0.281540 0.285840 0.290415 0.294382 0.305296 0.319810 0.328289 0.333273 0.338751 0.339804 0.349500 0.351196 0.351281 0.356163 0.366166 0.372154 0.386538 0.391864 0.393879 0.401304 0.408524 0.416522 0.418564 0.427004 0.443401 0.447509 0.451232 0.451274 0.465184 0.482349 0.489792 0.510095 0.514699 0.515543 0.526525 0.542889 0.551155 0.561932 0.569098 0.571668 0.584297 0.591839 0.599408 0.607457 0.608534 0.615982 0.631398 0.645746 0.660578 0.674058 0.688772 0.715679 0.718647 0.741575 0.757196 0.763518 0.780636 0.788579 0.823013 0.841000 0.855477 0.878393 0.880257 0.909144 0.914415 0.924671 0.944105 0.973947 1.003505 1.003907 1.026475 1.042302 1.099728 1.125051 1.134005 1.180206 1.203998 1.248690 1.293157 1.305114 1.338205 1.367984 1.407933 1.458979 1.526696 1.718305 1.730580 5.036781 5.071982 5.076319 5.113239 5.171656 5.229800 7.402219 7.432224 22.259858 22.327216 22.435498 22.450289 22.452031 22.548676 22.557639 22.617497 22.653817 22.683157 22.688751 22.731708 31.319745 31.475546 31.504087 41.434461 41.478589 41.540113 191.663333 191.694322 121.095878 121.095931 29.115816 29.116782 29.116934 22.046782 22.047535 22.045141 15.954918 15.953418 15.954925 15.953885 15.952563 15.954240 15.953468 15.953930 15.955344 15.952769 15.955056 15.955994 18.392965 18.392435 17.455077 17.461248 17.471115 17.454399 17.460769 17.470484 2.488598 2.376348 2.809168 1.979639 1.771200 1.857926 2.044016 1.906683 1.998719 2.038196 1.999451 1.793000 1.875523 1.959754 1.790609 1.725017 1.639985 1.957924 1.545503 1.600154 2.042610 1.440927 1.692925 1.625625 2.254938 1.614743 1.608004 1.387693 1.697658 1.460345 1.194177 1.610382 1.431076 1.206662 1.853218 1.867884 2.205094 1.478319 1.927935 1.565512 2.011669 1.804801 2.185452 1.624766 2.342121 2.570489 2.009712 1.601141 1.502332 1.522099 2.389301 1.764772 1.786252 2.046819 2.209332 1.936932 2.250998 1.548919 2.660209 2.697642 1.750952 2.324739 1.768903 3.044207 1.708699 1.497852 1.943936 1.313915 1.468839 1.610645 1.979252 1.485791 1.859027 1.639676 1.774249 1.300194 2.634389 1.221622 1.756623 1.738734 1.330046 2.156857 1.697940 1.297141 1.145373 1.362241 1.562765 1.352081 1.608708 1.738667 1.350647 1.507695 1.787104 1.459167 2.285281 2.106759 1.489232 2.188138 1.979515 1.498293 2.129933 1.762289 1.522537 2.096681 2.504916 1.555910 2.138739 2.298442 1.569881 2.423926 2.667862 2.437933 2.291750 1.640445 2.441544 2.564614 2.251622 2.573732 2.352919 2.097531 2.371601 2.473577 2.547568 2.212498 2.069146 2.167792 2.535587 2.317493 2.355161 2.645299 3.199531 2.148567 2.260034 2.614829 2.439022 2.666292 2.341623 2.300385 2.502431 2.330199 2.551351 2.326816 2.423747 2.500047 2.399819 2.708512 2.607740 2.799740 2.696828 2.858640 2.883599 2.829711 2.827125 2.941840 2.770962 2.931114 2.914021 2.824821 3.058120 3.076755 2.899572 2.801695 2.651178 2.746489 2.974564 2.794829 2.782803 3.899741 3.172180 3.921002 3.940318 4.923468 5.282894 5.367739 13.833814 13.884614 13.837578 13.888791 13.870485 13.871421 29.793997 29.796720 57.408638 57.407214 57.400959 57.407003 57.406457 57.401977 57.405868 57.400580 57.400650 57.388384 57.388827 57.386938 80.066816 80.065255 80.067660 105.851792 105.842512 105.838683 495.293629 495.301863 1.640375045577D+03 PT1680.600S 2017-11-21T19:58:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O N N N C C C C C C C C C C C C H H H H H H H 0.361094 0.454026 -0.202687 -0.165087 -0.184423 -0.049498 -0.035770 0.102142 0.270971 -0.248175 0.569176 -0.479898 0.202597 -0.317516 -0.288434 -0.194425 -0.324968 -0.732170 -0.155331 -0.541019 0.281992 0.325752 0.256264 0.258702 0.302237 0.253902 0.280547 0.00000 -14.23140 -14.06832 -14.04595 -10.01536 -10.01283 -9.98952 -9.98427 -9.97567 -9.97055 -9.96441 -9.96042 -9.94496 -9.94202 -9.93150 -9.92767 -7.77485 -7.73350 -5.79679 -5.79180 -5.78647 -5.75544 -5.75047 -5.74517 -1.12626 -1.05163 -0.97041 -0.90205 -0.86612 -0.83412 -0.80368 -0.76874 -0.74973 -0.72724 -0.69003 -0.68464 -0.67277 -0.63050 -0.58787 -0.55991 -0.54380 -0.53422 -0.51627 -0.51443 -0.50142 -0.49144 -0.48751 -0.46004 -0.45812 -0.44413 -0.43881 -0.43183 -0.40589 -0.40154 -0.39364 -0.38973 -0.37714 -0.36429 -0.36304 -0.36105 -0.35014 -0.34631 -0.32236 -0.29665 -0.28703 -0.28691 -0.27962 -0.27189 -0.27175 -0.25325 -0.24509 -0.24294 -0.23581 -0.21547 -0.15604 -0.13567 -0.09153 -0.06342 -0.04674 -0.02716 -0.01489 -0.00790 0.00093 0.00338 0.02295 0.03879 0.05017 0.06128 0.07833 0.08714 0.09393 0.10507 0.11474 0.12450 0.12725 0.13369 0.14865 0.16484 0.17778 0.18305 0.19576 0.21161 0.21775 0.22087 0.22203 0.23158 0.24029 0.25112 0.26088 0.26661 0.26769 0.28154 0.28584 0.29041 0.29438 0.30530 0.31981 0.32829 0.33327 0.33875 0.33980 0.34950 0.35120 0.35128 0.35616 0.36617 0.37215 0.38654 0.39186 0.39388 0.40130 0.40852 0.41652 0.41856 0.42700 0.44340 0.44751 0.45123 0.45127 0.46518 0.48235 0.48979 0.51009 0.51470 0.51554 0.52653 0.54289 0.55115 0.56193 0.56910 0.57167 0.58430 0.59184 0.59941 0.60746 0.60853 0.61598 0.63140 0.64575 0.66058 0.67406 0.68877 0.71568 0.71865 0.74157 0.75720 0.76352 0.78064 0.78858 0.82301 0.84100 0.85548 0.87839 0.88026 0.90914 0.91441 0.92467 0.94411 0.97395 1.00351 1.00391 1.02648 1.04230 1.09973 1.12505 1.13400 1.18021 1.20400 1.24869 1.29316 1.30511 1.33820 1.36798 1.40793 1.45898 1.52670 1.71831 1.73058 5.03678 5.07198 5.07632 5.11324 5.17166 5.22980 7.40222 7.43222 22.25986 22.32722 22.43550 22.45029 22.45203 22.54868 22.55764 22.61750 22.65382 22.68316 22.68875 22.73171 31.31975 31.47555 31.50409 41.43446 41.47859 41.54011 191.66333 191.69432 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.17396 -88.13223 -18.85777 -18.81470 -18.81428 -14.23140 -14.06832 -14.04595 -10.01536 -10.01283 -9.98952 -9.98427 -9.97567 -9.97055 -9.96441 -9.96042 -9.94496 -9.94202 -9.93150 -9.92767 -7.77485 -7.73350 -5.79679 -5.79180 -5.78647 -5.75544 -5.75047 -5.74517 -1.12626 -1.05163 -0.97041 -0.90205 -0.86612 -0.83412 -0.80368 -0.76874 -0.74973 -0.72724 -0.69003 -0.68464 -0.67277 -0.63050 -0.58787 -0.55991 -0.54380 -0.53422 -0.51627 -0.51443 -0.50142 -0.49144 -0.48751 -0.46004 -0.45812 -0.44413 -0.43881 -0.43183 -0.40589 -0.40154 -0.39364 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0.02951 0.30528 -0.05779 0.19518 -0.05081 -0.05869 -0.32413 0.39013 0.35178 0.01901 -0.00934 2.19005 -2.11407 0.19769 -2.61729 0.78557 1.92750 -0.94971 0.09378 0.87311 0.97137 0.17883 0.01583 0.05166 0.01734 0.00000 -0.00188 -0.00002 -0.01707 0.00188 0.22861 -0.08419 -0.16478 -0.02774 -0.01479 -0.01353 -0.01589 -0.02996 0.01456 0.07141 -0.00206 -0.06172 0.05857 0.01994 0.01558 -0.00117 0.00685 0.00059 -0.00032 0.00504 -0.00122 -0.01940 -0.03232 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74108 1.22729 0.97852 1.00659 1.10085 0.85554 1.79003 1.79854 1.80625 0.21154 0.20992 0.20947 0.59897 0.71305 0.80097 0.29931 0.51247 0.83014 0.74111 1.22723 0.97919 1.00559 1.11562 0.82771 1.79732 1.79064 1.80599 0.20981 0.21147 0.20929 0.70079 0.60643 0.79982 0.43537 0.32571 0.80579 1.13263 0.85894 0.97780 0.90997 0.95471 1.14557 1.23998 0.23000 0.32471 0.45583 1.13278 0.85879 0.99387 0.93119 1.28552 0.94572 1.04900 0.40521 0.22267 0.36832 1.13278 0.85880 0.99294 0.93451 0.88916 1.34503 1.04485 0.19328 0.44012 0.37288 1.15965 0.83040 0.88256 0.71962 0.94371 1.15406 0.85787 -0.03747 0.25961 0.28757 1.16039 0.82954 0.94308 0.85277 0.71799 1.05992 0.92886 0.06767 0.20239 0.29451 1.15962 0.83052 0.89282 0.62943 0.96966 0.97608 0.97725 0.09599 0.08190 0.30170 1.17438 0.81386 0.77441 0.36418 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0.22853 0.50456 0.20199 0.51068 0.23864 0.50688 0.22295 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O N N N C C C C C C C C C C C C H H H H H H H 0.309463 0.405106 -0.230152 -0.193076 -0.204343 -0.057581 -0.057112 0.085022 0.306517 -0.241030 0.589145 -0.471863 0.215427 -0.306017 -0.262990 -0.129628 -0.317674 -0.711071 -0.140953 -0.516371 0.274975 0.328996 0.249460 0.261446 0.293457 0.250680 0.270169 0.00000 1.23855521e+00 4.70711765e-01 1.34195127e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1481 1.1964 0.0341 3.3680 -139.4044 -126.5893 -131.8608 -36.1794 0.1434 -0.2095 -6.7862 6.0289 0.7574 -36.1794 0.1434 -0.2095 394.9574 -24.5673 -35.3945 7.2533 42.6531 -7.8524 -34.3176 -14.4099 -10.9237 -2.5426 -16236.9977 -1342.9070 -149.5182 -862.8929 -34.7933 -220.4410 -4.8616 -80.9865 -2.7098 -2966.9447 -2820.8980 -266.3789 -5.5917 -23.4506 75.1807 0 -1646.1239699 8.417E-9 5.176E-4 -5.0454006,4.4823132,0.5630874,-26.8985286,0.1066294,-0.1557638 C01 [X(C12H7N3O3S2)] 1.2385552 0.4707118 0.0134195 @ 0.000252687 0.000946051 0.000002497 -0.000899731 0.000840813 0.000006704 -0.001138637 -0.000717246 -0.000010600 0.000897645 -0.001669240 0.000197338 -0.001876838 0.000338041 0.000174582 0.000017310 -0.000379509 -0.000000426 0.001674852 0.000644115 0.000016964 0.000368657 0.000364693 -0.000537196 -0.000951422 -0.000154403 -0.000008579 -0.000145358 0.000590141 -0.000000831 0.000835316 -0.000377350 0.000000307 0.000046399 -0.000131463 -0.000001089 -0.000021600 0.000946599 0.000000991 0.000251491 -0.000502135 0.000023342 0.000005673 -0.000627858 0.000000598 0.000726652 0.000475479 0.000139437 -0.000243229 -0.000023119 -0.000005434 -0.000349686 0.000291759 0.000002205 -0.000168501 -0.000795119 -0.000002719 0.000250303 0.000405349 0.000002861 -0.000059789 -0.000332055 -0.000001003 0.000011525 0.000000510 0.000000252 -0.000188751 -0.000221063 -0.000002058 0.000130001 0.000005919 0.000001592 0.000065303 0.000268538 -0.000004144 0.000129355 -0.000222050 0.000000854 0.000380372 0.000034601 0.000003556 298.27669999999983 AuxInfo=1/0/N:19,15,20,14,12,17,18,11,9,10,13,16,6,7,8,4,5,3,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:27SSOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3;s4s5;s7;s1s9;;s9;s3s6s12;s11;s10;s2s8s14;s6s11;s2s11;s15;s1s19;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216915 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H7N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.27669999999983 0 1 AuxInfo=1/0/N:19,15,20,14,12,17,18,11,9,10,13,16,6,7,8,4,5,3,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:27SSOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3;s4s5;s7;s1s9;;s9;s3s6s12;s11;s10;s2s8s14;s6s11;s2s11;s15;s1s19;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8567.inp" -scrdir="/scratch/" chk=000216915-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216915 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001878 0.000518 0.010081 0.003945 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.719876e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.3563001651 230 532 230 78 78 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.27669999999983 AuxInfo=1/0/N:19,15,20,14,12,17,18,11,9,10,13,16,6,7,8,4,5,3,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:27SSOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3;s4s5;s7;s1s9;;s9;s3s6s12;s11;s10;s2s8s14;s6s11;s2s11;s15;s1s19;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.326076 0.000000 4.538131 6.867109 0.000000 11.571672 3.998975 7.880780 0.000000 12.981649 2.960455 8.851650 2.293206 0.000000 6.422430 5.056125 2.445545 5.445365 6.580657 0.000000 3.095402 8.308208 1.453167 9.061665 10.193356 3.646166 0.000000 11.778042 2.816790 7.765314 1.290066 1.294585 5.421183 9.061616 0.000000 2.841128 8.617725 2.243505 8.743814 10.147893 3.618864 1.370114 8.938097 0.000000 1.809395 10.037716 3.636674 9.906467 11.444582 5.002975 2.449350 10.206679 1.451434 0.000000 8.679810 2.665878 4.288837 4.292701 4.664953 2.407295 5.703442 3.746707 5.952563 7.372146 0.000000 4.228755 7.558644 2.286594 7.345441 8.848401 2.506862 2.327329 7.610549 1.440417 2.596681 4.914031 0.000000 5.048303 6.360217 1.431002 6.727033 7.952223 1.375196 2.338003 6.779345 2.262453 3.678772 3.694341 1.387346 0.000000 9.343702 2.677087 5.235046 2.877307 3.650654 2.930811 6.548754 2.531399 6.519563 7.853190 1.444383 5.270954 4.304185 0.000000 2.648191 10.746440 4.799611 10.101939 11.841898 5.702552 3.771766 10.567091 2.559672 1.393022 8.109775 3.196934 4.511222 8.371921 0.000000 10.709543 1.808626 6.512964 2.341839 2.342129 4.287903 7.868043 1.445951 7.892563 9.233498 2.345476 6.652218 5.663045 1.381267 9.744770 0.000000 7.252185 4.074225 2.829241 5.403038 6.074911 1.318930 4.248709 5.066593 4.579790 6.020599 1.459607 3.688004 2.362652 2.566131 6.865357 3.734223 0.000000 9.710146 1.778739 5.195433 4.808315 4.481484 3.700620 6.647686 3.915851 7.091770 8.536140 1.401049 6.179075 4.879099 2.366032 9.370199 2.502337 2.518021 0.000000 2.644922 12.164656 6.001659 11.513121 13.276570 7.112429 4.799139 11.999790 3.778181 2.371198 9.518626 4.606391 5.880189 9.808388 1.437714 11.181985 8.242520 10.756498 0.000000 1.789460 12.578636 6.013635 12.332052 13.954036 7.547503 4.641447 12.702564 3.966496 2.544556 9.912760 5.115285 6.218419 10.385118 2.357112 11.766291 8.545758 11.054712 1.386132 0.000000 4.792591 7.790955 3.336803 6.998283 8.718382 2.917601 3.372196 7.441343 2.274357 3.010018 5.239982 1.085333 2.206038 5.301637 3.126338 6.659312 4.219543 6.592228 4.558589 5.338306 0.000000 8.930962 3.733197 5.167655 2.721479 4.147921 2.726250 6.342823 2.883242 6.090607 7.329744 2.236955 4.736251 4.011943 1.090722 7.694580 2.192332 2.877641 3.393880 9.130005 9.819616 4.573306 0.000000 3.705583 10.366042 5.005869 9.361805 11.216193 5.416373 4.245153 9.927206 2.896278 2.189408 7.790617 3.013693 4.400249 7.872053 1.092556 9.219873 6.669376 9.116616 2.231670 3.384064 2.578330 7.095742 0.000000 7.064978 4.488871 2.527892 6.402489 6.841989 2.129794 3.972676 5.941737 4.626299 6.072051 2.197103 4.052445 2.666199 3.528398 7.091003 4.540130 1.104624 2.741673 8.395290 8.519264 4.793768 3.962333 7.061527 0.000000 9.731081 2.495381 5.199056 5.889330 5.397875 4.194949 6.635843 4.951969 7.277633 8.728036 2.239762 6.549142 5.182570 3.419106 9.686555 3.566832 2.890978 1.089802 11.026280 11.191565 7.108506 4.403294 9.549620 2.674196 0.000000 3.698915 12.926666 6.991041 11.986278 13.855638 7.905871 5.845192 12.566771 4.749519 3.398240 10.309256 5.410567 6.743221 10.484207 2.234981 11.841801 9.092046 11.589643 1.091762 2.184809 5.183163 9.731360 2.639566 9.323325 11.921106 0.000000 2.503411 13.614691 6.961773 13.420110 15.034196 8.600571 5.549012 13.785587 4.997282 3.603733 10.949804 6.189769 7.258318 11.455626 3.412698 12.836329 9.564999 12.063862 2.236343 1.088059 6.425970 10.903107 4.397273 9.484351 12.158377 2.669700 0.000000 C12H7N3O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.27669999999983 AuxInfo=1/0/N:19,15,20,14,12,17,18,11,9,10,13,16,6,7,8,4,5,3,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:27SSOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s3;s4s5;s7;s1s9;;s9;s3s6s12;s11;s10;s2s8s14;s6s11;s2s11;s15;s1s19;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9858758 0.0782744 0.0725168 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= 10153 NPrTT= 51799 LenC2= 7610 LenP2D= 24005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.37D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 208 208 208 208 208 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1645.57425429805 -1644.89402026445 0.680234033597 -1643.09364222978 1.800378034672 -1645.54791067499 -2.454268445214 -1645.21761656227 0.330294112726 -1646.11228865746 -0.894672095196 -1646.10184757190 0.010441085558 -1646.07371243100 0.028135140908 -1646.12105786309 -0.047345432098 -1646.12364033766 -0.002582474563 -1646.12380095539 -0.000160617729 -1646.12381640380 -0.000015448416 -1646.12381946015 -0.000003056347 -1646.12397115962 -0.000151699472 -1646.12396853541 0.000002624207 -1646.12397140228 -0.000002866863 -1646.12397120052 0.000000201757 -1646.12397154008 -0.000000339558 -1646.12397156479 -0.000000024711 -1646.12397156628 -0.000000001494 -1646.12397156650 -0.000000000217 -1646.12397156650 0.000000000005 -1646.12397156653 -0.000000000037 -1646.12397157 23 1.640375038750e+03 -6.923984519598e+03 2.113129209117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206411. IVT= 180436 IEndB= 180436 NGot= 402653184 MDV= 49609854 LenX= 49609854 LenY= 49556513 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= 26565 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359034420. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.41D-14 1.19D-09 XBig12= 1.61D+03 2.91D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.41D-14 1.19D-09 XBig12= 1.18D+03 1.07D+01. 81 vectors produced by pass 2 Test12= 1.41D-14 1.19D-09 XBig12= 3.64D+00 2.33D-01. 81 vectors produced by pass 3 Test12= 1.41D-14 1.19D-09 XBig12= 9.03D-03 1.02D-02. 79 vectors produced by pass 4 Test12= 1.41D-14 1.19D-09 XBig12= 5.19D-06 2.68D-04. 29 vectors produced by pass 5 Test12= 1.41D-14 1.19D-09 XBig12= 5.55D-10 1.86D-06. 2 vectors produced by pass 6 Test12= 1.41D-14 1.19D-09 XBig12= 4.29D-14 2.14D-08. 1 vectors produced by pass 7 Test12= 1.41D-14 1.19D-09 XBig12= 1.38D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.390 -26.820 207.662 -0.014 -0.004 70.982 889.372 -112.420 563.636 -0.021 -0.014 105.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1538S 2017-11-21T20:04:49.000+01:00 -88.17396 -88.13223 -18.85777 -18.81470 -18.81428 -14.23140 -14.06832 -14.04595 -10.01536 -10.01283 -9.98952 -9.98427 -9.97567 -9.97055 -9.96441 -9.96042 -9.94496 -9.94202 -9.93150 -9.92767 -7.77485 -7.73350 -5.79679 -5.79180 -5.78647 -5.75544 -5.75047 -5.74517 -1.12626 -1.05163 -0.97041 -0.90205 -0.86612 -0.83413 -0.80368 -0.76874 -0.74973 -0.72724 -0.69003 -0.68464 -0.67277 -0.63050 -0.58787 -0.55991 -0.54380 -0.53422 -0.51627 -0.51443 -0.50142 -0.49144 -0.48751 -0.46004 -0.45812 -0.44413 -0.43881 -0.43183 -0.40589 -0.40154 -0.39364 -0.38973 -0.37714 -0.36429 -0.36304 -0.36105 -0.35014 -0.34631 -0.32236 -0.29665 -0.28703 -0.28691 -0.27962 -0.27189 -0.27175 -0.25325 -0.24509 -0.24294 -0.23581 -0.21547 -0.15604 -0.13567 -0.09153 -0.06342 -0.04674 -0.02716 -0.01489 -0.00790 0.00093 0.00338 0.02295 0.03879 0.05017 0.06128 0.07833 0.08713 0.09393 0.10507 0.11474 0.12450 0.12725 0.13369 0.14865 0.16484 0.17778 0.18305 0.19576 0.21161 0.21775 0.22087 0.22203 0.23158 0.24029 0.25112 0.26088 0.26661 0.26769 0.28154 0.28584 0.29041 0.29438 0.30530 0.31981 0.32829 0.33327 0.33875 0.33980 0.34950 0.35120 0.35128 0.35616 0.36617 0.37215 0.38654 0.39186 0.39388 0.40130 0.40852 0.41652 0.41856 0.42700 0.44340 0.44751 0.45123 0.45127 0.46518 0.48235 0.48979 0.51010 0.51470 0.51554 0.52652 0.54289 0.55115 0.56193 0.56910 0.57167 0.58430 0.59184 0.59941 0.60746 0.60853 0.61598 0.63140 0.64575 0.66058 0.67406 0.68877 0.71568 0.71865 0.74157 0.75720 0.76352 0.78064 0.78858 0.82301 0.84100 0.85548 0.87839 0.88026 0.90914 0.91441 0.92467 0.94411 0.97395 1.00351 1.00391 1.02647 1.04230 1.09973 1.12505 1.13400 1.18020 1.20400 1.24869 1.29316 1.30511 1.33821 1.36798 1.40793 1.45898 1.52670 1.71830 1.73058 5.03678 5.07198 5.07632 5.11324 5.17166 5.22980 7.40222 7.43222 22.25986 22.32722 22.43550 22.45029 22.45203 22.54868 22.55764 22.61750 22.65382 22.68316 22.68875 22.73171 31.31975 31.47555 31.50409 41.43446 41.47859 41.54011 191.66333 191.69432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O N N N C C C C C C C C C C C C H H H H H H H 0.309463 0.405109 -0.230153 -0.193076 -0.204343 -0.057579 -0.057112 0.085023 0.306522 -0.241035 0.589144 -0.471865 0.215425 -0.306016 -0.262988 -0.129630 -0.317676 -0.711072 -0.140953 -0.516370 0.274975 0.328996 0.249460 0.261445 0.293456 0.250680 0.270168 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 16 17 18 19 20 S S O O O N N N C C C C C C C C C C C C 0.309463 0.405109 -0.230153 -0.193076 -0.204343 -0.057579 -0.057112 0.085023 0.306522 -0.241035 0.589144 -0.196890 0.215425 0.022981 -0.013528 -0.129630 -0.056231 -0.417616 0.109726 -0.246202 0.00000 -1.23757741e+00 -4.73501265e-01 1.97237615e-03 4.72389637e+02 -2.68202359e+01 2.07661512e+02 -1.35821746e-02 -3.53745801e-03 7.09823062e+01 -17.6664 -6.0513 -5.9663 -0.0026 -0.0016 0.0020 9.7476 21.7417 29.2752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9371 21.1427 29.2623 48.8685 65.2143 86.4753 99.8162 145.2221 152.3350 167.5754 179.2786 239.0803 282.3815 304.6739 359.4395 373.2491 375.1008 397.1343 436.3870 452.0014 480.0866 506.6286 565.8722 602.4989 604.1295 624.6476 653.7579 677.0296 678.4877 683.6214 692.7469 705.5262 723.1238 768.6692 774.7996 807.4040 816.4980 833.3823 833.5198 846.1165 882.7475 898.6955 912.3328 929.8727 964.7574 975.4353 1009.8198 1035.7981 1063.4238 1092.5708 1128.1867 1178.4957 1183.0691 1192.6197 1222.3489 1228.6660 1305.0175 1341.6614 1365.2827 1367.7575 1413.1580 1420.6495 1460.2333 1481.3390 1532.0348 1575.6994 1585.3289 1601.5659 3033.8661 3174.8029 3193.8016 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