Gaussian 09 GINC-KIMIK2032 CBGUSER 000182456 EM64L-G09RevD.01 17-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 218.16559999999987 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,10,15,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SO1O1O1ONCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4s6s7;s1;s6;s10;s10;s11;s12;s5s13s14;s7;s7;s9;s9;s9;s6;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16556.inp" -scrdir="/scratch/" chk=000182456.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 000182456 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 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 1 1 1 1 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 2 3 7 9 8 15 26 8 10 21 8 16 17 18 19 20 11 12 13 22 14 23 15 24 15 25 1.4412 1.4413 1.7986 1.7601 1.2111 1.3762 0.9872 1.4085 1.4368 1.0194 1.5065 1.1081 1.1081 1.0953 1.1029 1.0953 1.4079 1.4115 1.3962 1.0883 1.3886 1.0988 1.4003 1.0855 1.4068 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 15 8 8 10 1 1 1 8 8 16 4 4 6 1 1 1 18 18 19 6 6 11 10 10 13 10 10 14 11 11 15 12 12 15 5 5 13 1 1 1 1 1 1 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 7 9 7 9 9 26 10 21 21 8 16 17 16 17 17 6 7 7 18 19 20 19 20 20 11 12 12 13 22 22 14 23 23 15 24 24 15 25 25 13 14 14 122.4806 108.7764 107.1649 108.7546 107.1717 100.1964 112.0225 125.5756 119.1265 115.2978 111.2675 109.834 109.8399 110.1069 110.0558 105.5828 123.3844 123.2497 113.3659 114.0308 111.2352 114.0347 104.5635 107.5701 104.5635 117.2572 122.3163 120.4265 120.0754 120.84 119.0846 119.8623 120.3835 119.7542 118.628 120.2693 121.1027 118.9639 121.409 119.6271 122.8166 115.1396 122.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 7 7 7 26 26 10 10 21 21 8 8 21 21 1 1 16 16 17 17 6 6 12 12 6 6 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 8 8 8 8 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 13 14 4 7 4 7 11 12 11 12 4 6 4 6 4 6 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 5 14 5 14 5 13 5 13 -67.9195 169.9025 54.1979 67.6777 -54.5004 -170.2049 179.8792 57.7012 -58.0034 -51.3912 66.5541 -175.4979 175.4739 -66.5808 51.3673 62.0522 179.9975 -62.0544 -0.0023 179.9987 -0.0165 179.998 179.9925 0.0071 179.9886 -0.0116 -0.0202 179.9797 0.3029 -179.7117 122.3228 -57.6917 -121.6893 58.2961 -179.9988 0.0021 0.0013 -179.9978 179.9986 -0.0035 -0.0016 179.9963 -0.0001 -179.9989 179.999 0.0003 0.0005 179.9991 -179.9974 0.0012 -179.9999 -0.0009 -0.0012 179.9978 179.9998 0.0007 0.0012 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5834 LenP2D= 19092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.17D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00288 0.00686 0.01121 0.01523 0.01809 0.02003 0.02029 0.02037 0.02067 0.02097 0.02112 0.02133 0.02160 0.02190 0.03297 0.03535 0.04283 0.04868 0.06457 0.06744 0.06880 0.07445 0.08107 0.09628 0.11097 0.11621 0.13676 0.15940 0.15972 0.16001 0.16006 0.16060 0.16146 0.16556 0.16985 0.17881 0.18673 0.21998 0.22158 0.22933 0.23844 0.24679 0.24945 0.25445 0.26367 0.30392 0.32990 0.33067 0.33374 0.33765 0.34212 0.34638 0.34906 0.35019 0.35348 0.36870 0.39926 0.40831 0.41588 0.43298 0.44684 0.45132 0.45464 0.46602 0.49761 0.50591 0.52846 0.57119 0.83958 0.92682 1.01846 RFO step: Lambda=-3.38233538D-08. 1 2 3 0.00101371 0.00000128 0.00000000 0.00000124 0.00000007 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.07736 3.13503 3.73318 3.61794 2.40311 2.65806 1.86935 2.58955 2.69646 1.97845 2.90823 2.08640 2.07853 2.07682 2.07683 2.07569 2.68145 2.68766 2.66079 2.07174 2.65937 2.06246 2.67609 2.07377 2.67067 2.06711 2.10192 1.91766 1.89257 1.84477 1.84264 1.84812 1.93581 2.22706 2.02314 2.03241 2.02578 1.81179 1.81552 1.94064 1.91772 1.94756 2.22139 2.02278 2.03751 1.87111 1.82194 1.87110 1.95372 1.97957 1.95518 2.04121 2.15584 2.08613 2.10384 2.09099 2.08834 2.09088 2.08800 2.10431 2.08810 2.08967 2.10541 2.10152 2.10756 2.07411 2.14661 2.04067 2.09591 -1.50301 2.64532 0.60566 0.78998 -1.34487 2.89865 2.73977 0.60492 -1.43474 -0.99610 1.07907 -3.12727 3.01240 -1.19561 0.88123 1.06112 3.13629 -1.07005 0.00750 -3.13435 -0.03320 -3.11324 -3.13701 0.06613 -3.10011 0.04233 0.00353 -3.13722 2.68753 -0.50850 -1.53032 1.55683 0.63457 -2.56146 -3.13921 0.00864 0.00157 -3.13376 3.14008 -0.00407 -0.00065 3.13839 -0.00105 -3.13952 3.13429 -0.00419 -0.00077 3.14036 -3.13978 0.00135 3.14095 -0.00038 -0.00379 3.13806 -3.14005 0.00130 0.00200 -3.13984 -0.00007 0.00001 0.00002 0.00000 0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 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 -0.00001 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 0.00001 -0.00017 0.00048 -0.00008 0.00008 -0.00001 -0.00001 -0.00009 0.00001 -0.00014 0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00010 0.00011 -0.00013 -0.00006 -0.00008 0.00006 0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00014 -0.00003 -0.00012 0.00010 0.00013 0.00000 -0.00021 0.00020 0.00007 -0.00014 0.00012 0.00006 -0.00004 -0.00007 0.00003 -0.00006 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00080 -0.00058 -0.00065 -0.00064 -0.00042 -0.00050 -0.00073 -0.00051 -0.00058 0.00182 0.00185 0.00176 0.00184 0.00187 0.00178 0.00191 0.00194 0.00185 -0.00003 -0.00005 -0.00029 -0.00006 -0.00037 -0.00014 0.00029 0.00021 0.00037 0.00029 0.00075 0.00055 0.00051 0.00031 0.00067 0.00047 -0.00020 -0.00012 -0.00012 -0.00004 0.00019 0.00015 0.00011 0.00007 0.00008 0.00000 0.00000 -0.00008 -0.00006 -0.00003 -0.00002 0.00001 -0.00005 -0.00002 0.00003 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00011 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00007 0.00004 -0.00004 0.00003 0.00003 0.00008 -0.00007 -0.00004 -0.00001 0.00007 -0.00006 -0.00009 0.00006 0.00010 -0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00012 0.00002 0.00003 0.00019 0.00009 0.00010 0.00018 0.00008 0.00010 0.00089 0.00086 0.00087 0.00095 0.00092 0.00093 0.00095 0.00093 0.00093 -0.00001 0.00006 0.00011 -0.00002 0.00016 0.00003 0.00014 0.00023 0.00009 0.00018 -0.00032 -0.00020 -0.00025 -0.00013 -0.00029 -0.00017 0.00023 0.00011 0.00014 0.00002 -0.00021 -0.00020 -0.00012 -0.00010 -0.00011 -0.00003 0.00001 0.00009 0.00006 0.00002 0.00005 0.00001 0.00013 0.00006 0.00004 -0.00003 -0.00010 -0.00003 -0.00006 0.00001 -0.00002 -0.00018 0.00052 -0.00007 0.00011 -0.00003 -0.00001 -0.00009 0.00002 -0.00013 -0.00007 -0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00010 0.00020 -0.00022 -0.00006 -0.00008 0.00006 0.00000 0.00001 -0.00008 0.00007 0.00002 -0.00011 0.00001 -0.00004 0.00004 0.00010 -0.00001 -0.00014 0.00014 -0.00002 -0.00009 0.00022 0.00005 -0.00003 -0.00012 0.00002 -0.00006 0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00068 -0.00055 -0.00062 -0.00046 -0.00033 -0.00040 -0.00055 -0.00042 -0.00049 0.00271 0.00272 0.00263 0.00279 0.00279 0.00271 0.00286 0.00287 0.00279 -0.00003 0.00001 -0.00018 -0.00007 -0.00021 -0.00011 0.00043 0.00045 0.00046 0.00048 0.00043 0.00034 0.00026 0.00018 0.00038 0.00030 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00008 0.00003 0.00007 0.00003 -0.00006 -0.00002 -0.00005 -0.00001 3.07734 3.13484 3.73370 3.61787 2.40322 2.65803 1.86934 2.58947 2.69648 1.97832 2.90816 2.08638 2.07851 2.07681 2.07684 2.07572 2.68143 2.68765 2.66081 2.07174 2.65938 2.06246 2.67610 2.07377 2.67068 2.06710 2.10202 1.91786 1.89235 1.84470 1.84256 1.84818 1.93581 2.22708 2.02306 2.03248 2.02580 1.81167 1.81553 1.94060 1.91776 1.94766 2.22139 2.02264 2.03766 1.87109 1.82186 1.87133 1.95377 1.97954 1.95506 2.04123 2.15578 2.08617 2.10380 2.09101 2.08836 2.09087 2.08796 2.10435 2.08811 2.08970 2.10537 2.10149 2.10757 2.07413 2.14659 2.04068 2.09592 -1.50369 2.64477 0.60505 0.78952 -1.34520 2.89826 2.73922 0.60450 -1.43523 -0.99339 1.08179 -3.12464 3.01519 -1.19282 0.88394 1.06398 3.13916 -1.06726 0.00747 -3.13434 -0.03338 -3.11331 -3.13723 0.06602 -3.09968 0.04277 0.00399 -3.13674 2.68796 -0.50816 -1.53006 1.55701 0.63496 -2.56116 -3.13918 0.00864 0.00158 -3.13378 3.14006 -0.00412 -0.00065 3.13836 -0.00108 -3.13955 3.13429 -0.00417 -0.00077 3.14035 -3.13975 0.00136 3.14103 -0.00035 -0.00372 3.13809 -3.14011 0.00127 0.00195 -3.13985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.005405 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.228737e-08 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 1 1 1 1 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 2 3 7 9 8 15 26 8 10 21 8 16 17 18 19 20 11 12 13 22 14 23 15 24 15 25 1.6285 1.659 1.9755 1.9145 1.2717 1.4066 0.9892 1.3703 1.4269 1.047 1.539 1.1041 1.0999 1.099 1.099 1.0984 1.419 1.4222 1.408 1.0963 1.4073 1.0914 1.4161 1.0974 1.4133 1.0939 -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 = 0.0|-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 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 2 2 2 3 3 7 15 8 8 10 1 1 1 8 8 16 4 4 6 1 1 1 18 18 19 6 6 11 10 10 13 10 10 14 11 11 15 12 12 15 5 5 13 1 1 1 1 1 1 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 7 9 7 9 9 26 10 21 21 8 16 17 16 17 17 6 7 7 18 19 20 19 20 20 11 12 12 13 22 22 14 23 23 15 24 24 15 25 25 13 14 14 120.4314 109.8736 108.4365 105.6973 105.5753 105.8895 110.914 127.6014 115.9175 116.4485 116.0689 103.8077 104.0216 111.1905 109.8775 111.587 127.2765 115.8967 116.741 107.2069 104.3896 107.2063 111.9401 113.4209 112.0236 116.9529 123.5204 119.5267 120.541 119.8052 119.6528 119.7983 119.6335 120.5679 119.6393 119.7296 120.6309 120.408 120.7542 118.8379 122.9914 116.922 120.0866 -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 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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 7 7 7 26 26 10 10 21 21 8 8 21 21 1 1 16 16 17 17 6 6 12 12 6 6 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 8 8 8 8 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 13 14 4 7 4 7 11 12 11 12 4 6 4 6 4 6 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 5 14 5 14 5 13 5 -86.1162 151.5658 34.702 45.2625 -77.0554 166.0807 156.9772 34.6593 -82.2046 -57.0725 61.8263 -179.1795 172.5978 -68.5034 50.4908 60.7975 179.6963 -61.3094 0.4298 -179.5848 -1.9023 -178.3755 -179.7377 3.7891 -177.6235 2.4251 0.202 -179.7495 153.9841 -29.135 -87.6809 89.1999 36.3583 -146.7608 -179.8638 0.4952 0.0897 -179.5513 179.9131 -0.2334 -0.0372 179.8163 -0.0602 -179.8815 179.5814 -0.2398 -0.0443 179.9292 -179.8963 0.0771 179.9632 -0.0218 -0.2172 179.7978 -179.9116 0.0742 0.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:9,11,12,13,14,7,10,15,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SO1O1O1ONCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4s6s7;s1;s6;s10;s10;s11;s12;s5s13s14;s7;s7;s9;s9;s9;s6;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441203 0.000000 1.441259 2.526897 0.000000 2.899831 3.089348 3.089293 0.000000 9.190680 9.315095 9.307684 6.419944 0.000000 4.024925 4.503542 4.497736 2.308194 5.583226 0.000000 1.798566 2.642078 2.641767 2.395249 7.927842 2.436501 0.000000 2.733164 3.206660 3.203944 1.211100 6.520503 1.408461 1.506542 0.000000 1.760080 2.583057 2.583212 4.561896 10.624019 5.165169 2.730108 4.110158 0.000000 5.263195 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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 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|25 H 1S|2S|26 H 1S|2S 0.74090 1.22760 0.97432 1.00743 1.15700 0.38222 1.79978 1.79948 1.80120 0.20862 0.20868 0.20700 0.75004 0.73860 0.76577 0.48242 0.38394 0.16202 1.13253 0.85907 0.95522 1.03435 1.24028 1.17248 1.00111 0.47447 0.41065 0.29882 1.13253 0.85907 0.95521 1.03439 1.24042 1.17423 0.99919 0.47462 0.41215 0.29734 1.13244 0.85921 0.97296 0.84600 1.32785 1.07057 1.01617 0.42036 0.17902 0.35927 1.13226 0.85947 0.94691 0.89023 0.98918 1.16632 1.31662 0.21218 0.38225 0.52766 1.15916 0.83110 0.82156 0.76249 0.96329 0.97692 1.17308 0.12862 0.16224 0.49733 1.17412 0.81400 0.71019 0.81924 0.87650 0.91141 0.96060 0.12089 0.17379 0.22862 1.17442 0.81411 0.78720 0.19663 0.88210 0.87372 0.77067 0.03923 0.02971 0.13827 1.17409 0.81422 0.72806 0.76791 0.90608 0.92123 0.96853 0.18313 0.16100 0.21023 1.17435 0.81412 0.76228 0.29662 0.80685 0.94345 0.83648 -0.10420 -0.22700 0.20382 1.17431 0.81410 0.74784 0.53190 0.91830 0.92696 0.79616 0.10906 0.15008 0.25979 1.17434 0.81407 0.75239 0.54628 0.95706 0.92184 0.75594 0.05949 0.08240 0.22850 1.17428 0.81416 0.74480 0.51522 0.92928 0.91070 0.81700 0.13744 0.07187 0.27254 1.17432 0.81407 0.74990 0.55075 0.91949 0.93996 0.78192 0.04701 0.15313 0.24429 1.17442 0.81404 0.77842 0.28899 0.78547 0.94957 0.81546 -0.01999 -0.08504 0.19519 0.49820 0.22833 0.49811 0.22790 0.50179 0.23688 0.49672 0.19992 0.50179 0.23691 0.49998 0.19953 0.51966 0.25662 0.50108 0.18432 0.51793 0.25341 0.51174 0.22728 0.48577 0.16213 1.3828 9.4407 -0.0225 9.5415 -76.2373 -90.2587 -105.2786 -13.1067 0.0498 -0.0392 14.3543 0.3328 -14.6871 -13.1067 0.0498 -0.0392 122.4437 7.9463 -0.0842 45.5381 134.7660 0.0195 49.5922 6.0572 0.0672 0.1409 -5231.1537 -552.2165 -235.8135 21.4810 -0.8049 -6.5824 0.1517 -0.1709 0.2895 -1203.3079 -1268.3092 -148.1949 -0.2369 -0.5005 -40.1577 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 0 218.16559999999987 AuxInfo=1/0/N:9,11,12,13,14,7,10,15,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SO1O1O1ONCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4s6s7;s1;s6;s10;s10;s11;s12;s5s13s14;s7;s7;s9;s9;s9;s6;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628470 0.000000 1.658985 2.853227 0.000000 4.108872 4.683324 4.581288 0.000000 8.651025 9.149430 7.757091 6.645807 0.000000 3.161594 4.017732 2.783595 2.367663 5.660565 0.000000 1.975515 2.956659 2.903153 2.386436 8.063670 2.478725 0.000000 2.990517 3.774170 3.311781 1.271671 6.615120 1.370332 1.538971 0.000000 1.914530 2.879122 2.850139 5.488185 10.331997 4.797435 3.104686 4.480419 0.000000 4.514823 5.215201 3.886551 3.013727 4.234566 1.426905 3.857240 2.509984 6.181040 0.000000 5.062521 5.753745 4.017099 4.407987 3.749944 2.425892 4.874667 3.737443 6.680053 1.418962 0.000000 5.609478 6.189825 5.214177 2.942150 3.704214 2.510033 4.575960 3.050466 7.270441 1.422247 2.454670 0.000000 6.458882 7.063006 5.388707 5.411148 2.480546 3.729397 6.206679 4.953114 8.084947 2.454900 1.408031 2.835493 0.000000 6.891648 7.418346 6.326558 4.298156 2.403307 3.778570 5.971132 4.453020 8.575498 2.447956 2.820928 1.407276 2.451384 0.000000 7.257605 7.802092 6.403933 5.364643 1.406583 4.254648 6.668652 5.239734 8.936434 2.829426 2.441337 2.447660 1.416124 1.413257 0.000000 2.482490 3.765839 3.187125 2.913837 8.487746 3.008057 1.104077 2.194492 2.987898 4.339024 5.301933 5.052534 6.624851 6.423566 7.104104 0.000000 2.483023 2.934693 3.773441 2.562324 8.739373 3.329212 1.099913 2.174703 3.412937 4.622512 5.730199 5.149362 7.018311 6.549383 7.367776 1.822739 0.000000 2.473481 3.051835 3.767360 5.571133 10.966268 5.329935 3.239912 4.746532 1.099007 6.750756 7.411337 7.706813 8.818168 9.064602 9.560904 3.145063 3.197202 0.000000 2.432908 3.044882 3.061606 6.378084 10.784133 5.429927 4.029066 5.299751 1.099010 6.747824 7.064303 7.933635 8.445514 9.181161 9.411073 4.019754 4.338708 1.821596 0.000000 2.473071 3.783688 2.954638 5.543687 10.228896 4.791321 3.244538 4.536296 1.098410 6.134982 6.605436 7.224442 7.990890 8.506112 8.845912 2.773110 3.760478 1.836837 1.821997 0.000000 2.571479 3.580289 1.800433 3.250638 6.171560 1.046953 2.558386 2.056222 4.162010 2.112561 2.557420 3.417967 3.963482 4.560506 4.779885 3.008067 3.518433 4.856842 4.659340 4.156727 0.000000 4.627779 5.370882 3.338634 4.908811 4.645033 2.630275 4.841119 3.998176 6.138600 2.182159 1.096315 3.448496 2.170686 3.917226 3.434301 5.225892 5.763083 6.973900 6.389860 6.064804 2.300967 0.000000 5.632011 6.168392 5.539292 2.230338 4.577908 2.760418 4.288744 2.772708 7.226531 2.179215 3.442224 1.091407 3.926880 2.175729 3.439371 4.762627 4.688251 7.516547 7.992520 7.203350 3.790526 4.348439 0.000000 7.066153 7.655079 5.831729 6.446322 2.751255 4.597718 7.042260 5.891481 8.627717 3.446349 2.172404 3.932873 1.097393 3.449462 2.189353 7.433816 7.894180 9.438952 8.876461 8.520900 4.641537 2.494634 5.024246 0.000000 7.775326 8.247694 7.328123 4.751628 2.594664 4.682585 6.691245 5.153399 9.449428 3.445929 3.914612 2.179748 3.434309 1.093866 2.164515 7.133410 7.165261 9.864919 10.107121 9.382188 5.542132 5.010891 2.521676 4.343026 0.000000 8.966462 9.469864 7.931646 7.352039 0.989219 6.107019 8.566882 7.183658 10.619158 4.710448 3.940607 4.429892 2.544515 3.244756 1.987563 8.979190 9.300380 11.324916 10.988101 10.506760 6.475541 4.665325 5.385786 2.393659 3.566693 0.000000 1.3108402 0.2235538 0.2020679 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= 171 171 172 172 172 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 34277 LenC2= 5919 LenP2D= 19237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.48256531210 -1101.27587200909 0.206693303003 -1101.85935316237 -0.583481153278 -1101.79486787416 0.064485288211 -1101.99627886283 -0.201410988673 -1102.07388442182 -0.077605558989 -1102.07610863474 -0.002224212917 -1102.07648669811 -0.000378063365 -1102.07651429446 -0.000027596358 -1102.07651603454 -0.000001740073 -1102.07642224156 0.000093792981 -1102.07642214343 0.000000098123 -1102.07642243763 -0.000000294196 -1102.07642252325 -0.000000085621 -1102.07642255556 -0.000000032307 -1102.07642255613 -0.000000000571 -1102.07642255619 -0.000000000064 -1102.07642255620 -0.000000000009 -1102.07642256 18 1.099735745767e+03 -4.782394214846e+03 1.485673446098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.44027113e-01 3.71427272e+00 -8.86299511e-03 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.008020434 0.130030509 -0.000486050 -0.006082038 -0.097946850 -0.173573093 -0.005110429 -0.096575689 0.174293431 -0.001728112 -0.072497681 0.000046129 0.024103752 -0.006307427 0.000035586 -0.001621813 -0.007644092 0.000028816 0.032163800 0.050205469 -0.000369007 0.020282764 0.063368958 0.000011825 -0.059849674 0.046464864 -0.000009652 -0.015021381 0.007055317 -0.000040828 -0.003195952 0.002251423 -0.000007126 -0.013474020 -0.013057254 0.000001296 -0.001122882 0.000822578 0.000000868 0.004254049 0.002263017 0.000003048 -0.001261782 -0.006608336 0.000003788 -0.003755749 -0.004883420 0.001104611 -0.003809191 -0.004914123 -0.001022521 0.007445717 -0.000194161 -0.005745452 0.004791564 -0.009247915 0.000019529 0.007470949 -0.000148012 0.005712147 -0.002327322 0.002250086 0.000004616 -0.002692536 0.005613876 -0.000011434 0.003999555 0.005766772 -0.000005898 0.005812546 0.004954770 0.000000842 0.001393117 -0.001486420 0.000003623 0.001314637 0.000463743 0.000000905 0.174293431 0.038790402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.18233244773 -1102.18234041665 -0.000007968917 -1102.18233876291 0.000001653738 -1102.18234054058 -0.000001777670 -1102.18234057717 -0.000000036588 -1102.18234059282 -0.000000015649 -1102.18234059431 -0.000000001495 -1102.18234059445 -0.000000000134 -1102.18234059446 -0.000000000011 -1102.18234059445 0.000000000002 -1102.18234059 10 1.097894784966e+03 -4.743049649627e+03 1.467393578729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -88.307729 -18.795309 -18.779510 -18.779424 -18.758003 -14.047352 -10.029085 -9.977926 -9.972386 -9.970832 -9.954879 -9.917426 -9.916729 -9.907506 -9.907011 -7.900193 -5.920029 -5.918161 -5.917219 -0.982738 -0.972564 -0.967590 -0.892614 -0.871542 -0.778859 -0.751560 -0.717071 -0.687318 -0.676211 -0.610144 -0.592207 -0.563889 -0.535977 -0.501201 -0.490319 -0.480162 -0.466888 -0.454567 -0.434956 -0.434656 -0.417832 -0.409512 -0.398981 -0.396517 -0.383773 -0.378689 -0.375021 -0.356478 -0.354835 -0.329453 -0.308783 -0.301340 -0.267281 -0.258978 -0.257861 -0.252307 -0.251223 -0.233674 -0.225162 -0.187053 -0.103166 -0.064593 -0.047759 -0.044396 -0.042186 -0.012609 -0.000994 0.029461 0.042391 0.083439 0.092363 0.099731 0.105358 0.115415 0.128083 0.135539 0.143083 0.148911 0.159472 0.167917 0.176413 0.187606 0.194975 0.207470 0.220316 0.229600 0.240265 0.250694 0.253073 0.264849 0.276556 0.283257 0.301143 0.304109 0.309902 0.322848 0.333050 0.341040 0.352061 0.358058 0.365207 0.386411 0.391658 0.401563 0.410798 0.421543 0.430192 0.437609 0.448070 0.478471 0.482831 0.487016 0.504462 0.513226 0.531879 0.549899 0.585738 0.611288 0.618587 0.630682 0.636795 0.648759 0.665510 0.682958 0.692607 0.698927 0.713449 0.740466 0.752044 0.772370 0.783421 0.792484 0.808162 0.826299 0.843762 0.870378 0.882466 0.898957 0.918691 0.949834 0.953823 0.978594 0.987823 0.998697 1.011331 1.029287 1.043654 1.050767 1.088364 1.099368 1.163674 1.196604 1.233009 1.270457 1.332836 1.364430 1.425602 1.450025 1.545059 1.682920 1.726984 5.049787 5.068620 5.115883 7.269886 22.274864 22.393607 22.484571 22.525655 22.568042 22.570351 22.618404 22.692347 22.765549 31.509865 41.392623 41.430287 41.516224 41.535728 191.498834 121.098101 29.116956 29.119490 29.119589 29.117424 22.043763 15.958033 15.953682 15.954185 15.957377 15.956966 15.954772 15.955021 15.954710 15.954578 18.405133 17.468040 17.473203 17.475192 2.544285 2.582365 2.496382 2.772201 2.183757 1.609060 1.941343 1.543459 1.610796 1.782413 2.385304 1.711844 1.604807 1.743503 1.289532 1.702258 1.608349 1.366268 1.591604 1.353285 1.377263 1.507146 1.633291 2.043065 1.489425 1.243597 1.602316 1.837896 1.846103 1.438671 1.792840 1.654566 1.850349 2.159047 2.277854 1.993533 2.212018 2.191233 1.137607 2.416149 1.784398 2.937174 2.489885 2.405553 1.378610 2.368318 2.716660 1.990248 1.476870 1.203088 1.408677 1.266773 1.286706 1.816200 1.597766 1.334958 1.529888 1.611038 1.552031 1.699514 1.820890 1.480477 2.083716 1.608056 1.217593 1.403432 1.340272 1.471543 1.395515 1.322322 1.326528 1.603881 1.531076 1.534940 1.352173 1.945197 1.680891 1.397245 1.609417 1.831350 1.500343 1.909971 1.979126 2.131606 1.630745 1.777393 2.370874 2.455113 1.714417 2.402683 2.442053 1.682173 2.603389 2.430879 2.781162 2.586086 2.227419 2.310588 3.050512 2.673461 2.557149 2.436956 2.176290 2.690230 2.509576 2.637739 2.559646 2.624139 2.600343 2.366013 2.709041 2.723640 2.805123 2.454087 2.983728 2.997745 2.747359 2.895346 2.924864 2.778039 2.818901 2.870573 2.721743 2.814826 2.831128 2.845881 2.856484 3.039522 2.723414 2.744405 2.669456 2.603745 3.221135 2.856008 2.991662 2.818998 3.617020 4.405857 3.316256 4.563377 5.076025 5.055592 13.858604 13.881108 13.813199 29.703506 57.409018 57.408414 57.394997 57.408314 57.403966 57.389843 57.392303 57.396937 57.382299 80.072123 105.858138 105.853688 105.845506 105.844744 495.264553 1.097894784966D+03 PT6007.600S 2017-10-17T04:33:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O N C C C C C C C C C H H H H H H H H H H H 1.202990 -0.578976 -0.579145 -0.183862 -0.423088 -0.475790 -0.789348 0.293936 -0.834490 0.493221 -0.428502 -0.292316 -0.387284 -0.374836 0.303470 0.273474 0.273995 0.261331 0.303361 0.261299 0.300491 0.223725 0.314600 0.228658 0.260983 0.352105 0.00000 -14.04735 -10.02908 -9.97793 -9.97239 -9.97083 -9.95488 -9.91743 -9.91673 -9.90751 -9.90701 -7.90019 -5.92003 -5.91816 -5.91722 -0.98274 -0.97256 -0.96759 -0.89261 -0.87154 -0.77886 -0.75156 -0.71707 -0.68732 -0.67621 -0.61014 -0.59221 -0.56389 -0.53598 -0.50120 -0.49032 -0.48016 -0.46689 -0.45457 -0.43496 -0.43466 -0.41783 -0.40951 -0.39898 -0.39652 -0.38377 -0.37869 -0.37502 -0.35648 -0.35484 -0.32945 -0.30878 -0.30134 -0.26728 -0.25898 -0.25786 -0.25231 -0.25122 -0.23367 -0.22516 -0.18705 -0.10317 -0.06459 -0.04776 -0.04440 -0.04219 -0.01261 -0.00099 0.02946 0.04239 0.08344 0.09236 0.09973 0.10536 0.11542 0.12808 0.13554 0.14308 0.14891 0.15947 0.16792 0.17641 0.18761 0.19497 0.20747 0.22032 0.22960 0.24027 0.25069 0.25307 0.26485 0.27656 0.28326 0.30114 0.30411 0.30990 0.32285 0.33305 0.34104 0.35206 0.35806 0.36521 0.38641 0.39166 0.40156 0.41080 0.42154 0.43019 0.43761 0.44807 0.47847 0.48283 0.48702 0.50446 0.51323 0.53188 0.54990 0.58574 0.61129 0.61859 0.63068 0.63679 0.64876 0.66551 0.68296 0.69261 0.69893 0.71345 0.74047 0.75204 0.77237 0.78342 0.79248 0.80816 0.82630 0.84376 0.87038 0.88247 0.89896 0.91869 0.94983 0.95382 0.97859 0.98782 0.99870 1.01133 1.02929 1.04365 1.05077 1.08836 1.09937 1.16367 1.19660 1.23301 1.27046 1.33284 1.36443 1.42560 1.45002 1.54506 1.68292 1.72698 5.04979 5.06862 5.11588 7.26989 22.27486 22.39361 22.48457 22.52565 22.56804 22.57035 22.61840 22.69235 22.76555 31.50987 41.39262 41.43029 41.51622 41.53573 191.49883 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 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5PY 5PZ 6PX 6PY 6PZ 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 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 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|25 H 1S|2S|26 H 1S|2S 0.74105 1.22737 0.97755 1.00621 1.13807 0.59772 1.79702 1.79655 1.79770 0.20948 0.20863 0.20965 0.69638 0.69967 0.70207 0.44662 0.33743 0.47783 1.13289 0.85890 0.98033 1.02659 1.18944 0.91378 1.14899 0.48945 0.33507 0.45847 1.13283 0.85898 0.97053 1.02291 1.03671 1.06512 1.16865 0.38714 0.44709 0.49697 1.13255 0.85915 0.97605 0.86786 1.27548 1.03895 1.05253 0.42197 0.33264 0.29191 1.13231 0.85944 0.94889 0.89942 1.02976 1.26576 1.15772 0.29404 0.48019 0.36276 1.15915 0.83105 0.82468 0.75848 0.97800 1.09408 1.04852 0.15442 0.36410 0.23771 1.17445 0.81390 0.73125 0.82100 0.89766 0.96297 0.75662 0.16610 0.23353 0.12816 1.17448 0.81423 0.78684 0.23349 0.87178 0.79767 0.83043 0.05526 0.11136 0.08877 1.17432 0.81425 0.73650 0.78935 0.81731 0.89258 0.97444 0.14142 0.16644 0.22361 1.17435 0.81415 0.76197 0.30895 0.80113 0.86714 0.91375 -0.11147 0.07850 -0.09306 1.17435 0.81410 0.74897 0.55866 0.91913 0.82473 0.87855 0.13347 0.21988 0.14935 1.17437 0.81409 0.75285 0.54714 0.91485 0.80909 0.89631 0.03283 0.19662 0.18044 1.17432 0.81417 0.74504 0.52904 0.91169 0.83749 0.88565 0.08373 0.21180 0.16164 1.17434 0.81410 0.74962 0.55336 0.92391 0.82719 0.87661 0.07354 0.21491 0.13905 1.17447 0.81406 0.77573 0.31664 0.75535 0.85411 0.91715 -0.00508 0.11420 -0.00089 0.50217 0.22219 0.49916 0.19709 0.50105 0.22765 0.49909 0.19971 0.50120 0.22926 0.46329 0.16713 0.51351 0.24050 0.50656 0.18919 0.51304 0.26451 0.51068 0.23669 0.48506 0.16151 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 S O O O O N C C C C C C C C C H H H H H H H H H H H 0.933001 -0.533911 -0.586941 -0.249091 -0.430277 -0.450197 -0.685635 0.235680 -0.730216 0.484592 -0.421198 -0.318592 -0.354578 -0.346642 0.284262 0.275637 0.303750 0.271294 0.301200 0.269540 0.369579 0.245991 0.304256 0.222444 0.252625 0.353426 0.00000 -1.10306568e+00 1.80539728e+00 -2.12289886e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8037 4.5889 -0.0540 5.3779 -68.3591 -98.4562 -101.8046 -10.2629 18.8833 0.8613 21.1808 -8.9162 -12.2646 -10.2629 18.8833 0.8613 -34.3599 -58.0781 -2.4924 13.3043 74.0934 14.5806 58.8208 -9.1032 -10.5237 11.3566 -4751.9290 -482.9803 -799.3793 115.4607 474.5101 244.1717 -149.3742 118.0526 -144.7310 -957.7565 -950.3288 -212.1045 67.2491 41.8973 72.7370 0 -1102.1823406 1.704E-9 2.239E-5 15.7474392,-6.6289757,-9.1184635,-7.6302052,14.0392553,0.6403248 C01 [X(C9H11N1O4S1)] -1.1030657 1.8053973 -0.021229 @ -0.000023574 -0.000083322 0.000040026 0.000000324 0.000070861 -0.000033003 0.000003034 0.000003883 0.000001851 0.000019988 -0.000047645 -0.000067187 -0.000005858 0.000002211 0.000007311 -0.000007638 0.000028946 0.000025272 0.000018897 0.000015692 -0.000024928 -0.000038044 0.000050509 0.000071475 0.000001178 -0.000011126 -0.000009107 0.000011855 -0.000004672 0.000015628 -0.000017868 -0.000004952 0.000001883 -0.000000125 0.000002664 -0.000015818 0.000000989 0.000002423 0.000007894 0.000011309 -0.000001512 -0.000000471 0.000016063 -0.000000364 0.000005321 0.000001362 -0.000004639 0.000009331 0.000011940 -0.000000448 -0.000005421 -0.000001717 -0.000005921 0.000002026 0.000008073 0.000006813 0.000001330 -0.000010608 0.000002275 -0.000011630 0.000014135 -0.000020856 -0.000038785 -0.000002179 0.000001313 0.000004374 -0.000003490 -0.000000451 0.000007309 -0.000000080 0.000000076 0.000003283 0.000000656 0.000001460 0.000002554 -0.000008624 -0.000003218 -0.000000518 218.16559999999987 AuxInfo=1/0/N:9,11,12,13,14,7,10,15,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SO1O1O1ONCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4s6s7;s1;s6;s10;s10;s11;s12;s5s13s14;s7;s7;s9;s9;s9;s6;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000182456 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,10,15,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SO1O1O1ONCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4s6s7;s1;s6;s10;s10;s11;s12;s5s13s14;s7;s7;s9;s9;s9;s6;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18178.inp" -scrdir="/scratch/" chk=000182456-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 000182456 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000097 0.000036 0.083807 0.033908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.5789327543 180 416 180 60 60 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 26 26 26 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 0 218.16559999999987 AuxInfo=1/0/N:9,11,12,13,14,7,10,15,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SO1O1O1ONCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4s6s7;s1;s6;s10;s10;s11;s12;s5s13s14;s7;s7;s9;s9;s9;s6;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628470 0.000000 1.658984 2.853227 0.000000 4.108872 4.683324 4.581288 0.000000 8.651025 9.149430 7.757092 6.645807 0.000000 3.161594 4.017731 2.783595 2.367662 5.660566 0.000000 1.975516 2.956659 2.903153 2.386436 8.063671 2.478725 0.000000 2.990516 3.774169 3.311781 1.271671 6.615121 1.370332 1.538971 0.000000 1.914531 2.879122 2.850139 5.488185 10.331998 4.797436 3.104687 4.480419 0.000000 4.514824 5.215201 3.886551 3.013727 4.234566 1.426905 3.857241 2.509984 6.181041 0.000000 5.062522 5.753745 4.017100 4.407987 3.749943 2.425892 4.874668 3.737443 6.680054 1.418961 0.000000 5.609478 6.189824 5.214177 2.942149 3.704214 2.510032 4.575960 3.050466 7.270441 1.422246 2.454670 0.000000 6.458881 7.063005 5.388707 5.411147 2.480546 3.729397 6.206679 4.953114 8.084947 2.454900 1.408031 2.835493 0.000000 6.891648 7.418346 6.326559 4.298156 2.403308 3.778570 5.971133 4.453020 8.575498 2.447956 2.820928 1.407276 2.451385 0.000000 7.257605 7.802092 6.403933 5.364642 1.406583 4.254649 6.668652 5.239734 8.936435 2.829426 2.441337 2.447660 1.416124 1.413257 0.000000 2.482490 3.765838 3.187124 2.913838 8.487747 3.008057 1.104077 2.194492 2.987898 4.339024 5.301933 5.052534 6.624850 6.423566 7.104104 0.000000 2.483023 2.934692 3.773442 2.562325 8.739374 3.329212 1.099913 2.174703 3.412938 4.622513 5.730199 5.149362 7.018311 6.549383 7.367776 1.822739 0.000000 2.473481 3.051835 3.767360 5.571133 10.966268 5.329934 3.239912 4.746531 1.099007 6.750756 7.411337 7.706812 8.818167 9.064602 9.560903 3.145062 3.197202 0.000000 2.432908 3.044882 3.061606 6.378084 10.784133 5.429927 4.029066 5.299751 1.099010 6.747824 7.064303 7.933635 8.445514 9.181161 9.411073 4.019754 4.338708 1.821596 0.000000 2.473071 3.783688 2.954638 5.543687 10.228897 4.791321 3.244537 4.536296 1.098410 6.134982 6.605437 7.224442 7.990890 8.506112 8.845912 2.773109 3.760478 1.836837 1.821997 0.000000 2.571479 3.580288 1.800433 3.250637 6.171560 1.046953 2.558386 2.056221 4.162010 2.112562 2.557420 3.417966 3.963482 4.560506 4.779885 3.008066 3.518433 4.856841 4.659340 4.156727 0.000000 4.627778 5.370882 3.338634 4.908811 4.645034 2.630274 4.841119 3.998176 6.138600 2.182159 1.096316 3.448496 2.170686 3.917226 3.434302 5.225892 5.763084 6.973899 6.389860 6.064804 2.300967 0.000000 5.632011 6.168392 5.539293 2.230338 4.577909 2.760419 4.288744 2.772709 7.226531 2.179215 3.442224 1.091407 3.926880 2.175730 3.439371 4.762627 4.688252 7.516547 7.992520 7.203350 3.790526 4.348440 0.000000 7.066153 7.655079 5.831729 6.446322 2.751255 4.597719 7.042260 5.891482 8.627718 3.446349 2.172404 3.932873 1.097394 3.449462 2.189353 7.433816 7.894181 9.438952 8.876461 8.520900 4.641538 2.494634 5.024247 0.000000 7.775327 8.247694 7.328124 4.751628 2.594664 4.682586 6.691246 5.153399 9.449429 3.445929 3.914612 2.179749 3.434309 1.093866 2.164516 7.133411 7.165262 9.864919 10.107122 9.382188 5.542133 5.010891 2.521677 4.343027 0.000000 8.966463 9.469864 7.931646 7.352039 0.989220 6.107019 8.566883 7.183658 10.619159 4.710449 3.940607 4.429893 2.544516 3.244757 1.987564 8.979190 9.300381 11.324916 10.988102 10.506760 6.475542 4.665326 5.385787 2.393659 3.566694 0.000000 C9H11NO4S 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 0 218.16559999999987 AuxInfo=1/0/N:9,11,12,13,14,7,10,15,8,6,5,4,2,3,1/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:26SO1O1O1ONCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s1;s4s6s7;s1;s6;s10;s10;s11;s12;s5s13s14;s7;s7;s9;s9;s9;s6;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3108403 0.2235538 0.2020679 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= 6786 NPrTT= 34277 LenC2= 5919 LenP2D= 19237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.54529257880 -1100.73058255742 0.814710021373 -1101.49932763210 -0.768745074672 -1101.83813808875 -0.338810456650 -1102.03653693650 -0.198398847754 -1102.12720898543 -0.090672048927 -1102.17130130126 -0.044092315836 -1102.18037796154 -0.009076660275 -1102.18206050283 -0.001682541292 -1102.18220772902 -0.000147226187 -1102.18222074969 -0.000013020677 -1102.18222296107 -0.000002211371 -1102.18232964609 -0.000106685026 -1102.18232969831 -0.000000052220 -1102.18232974208 -0.000000043769 -1102.18232987022 -0.000000128140 -1102.18232993322 -0.000000063003 -1102.18232993752 -0.000000004301 -1102.18232993776 -0.000000000235 -1102.18232993782 -0.000000000063 -1102.18232993785 -0.000000000026 -1102.18232993785 0.000000000001 -1102.18232994 22 1.097894804566e+03 -4.743049592977e+03 1.467393525719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662854. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.89D-15 1.23D-09 XBig12= 5.43D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 1.90D+02 2.73D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 7.54D-01 1.05D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 7.58D-04 2.51D-03. 65 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 1.82D-07 3.51D-05. 9 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 1.09D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.15D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.353 8.507 145.057 -4.834 4.283 85.597 410.430 29.703 356.662 5.933 23.016 186.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168S 2017-10-17T04:38:50.000+02:00 -88.30773 -18.79531 -18.77951 -18.77941 -18.75801 -14.04735 -10.02909 -9.97793 -9.97239 -9.97084 -9.95487 -9.91743 -9.91673 -9.90750 -9.90701 -7.90019 -5.92003 -5.91816 -5.91722 -0.98274 -0.97257 -0.96759 -0.89261 -0.87154 -0.77885 -0.75156 -0.71707 -0.68732 -0.67621 -0.61014 -0.59221 -0.56389 -0.53598 -0.50120 -0.49032 -0.48016 -0.46689 -0.45457 -0.43495 -0.43466 -0.41783 -0.40951 -0.39898 -0.39652 -0.38378 -0.37869 -0.37502 -0.35648 -0.35484 -0.32945 -0.30878 -0.30134 -0.26727 -0.25897 -0.25786 -0.25230 -0.25122 -0.23368 -0.22516 -0.18706 -0.10317 -0.06459 -0.04775 -0.04440 -0.04218 -0.01261 -0.00100 0.02946 0.04239 0.08345 0.09236 0.09973 0.10536 0.11542 0.12808 0.13553 0.14309 0.14892 0.15947 0.16793 0.17642 0.18760 0.19497 0.20746 0.22031 0.22960 0.24028 0.25069 0.25307 0.26492 0.27659 0.28328 0.30116 0.30411 0.30989 0.32284 0.33304 0.34105 0.35206 0.35802 0.36523 0.38641 0.39168 0.40157 0.41091 0.42156 0.43018 0.43757 0.44807 0.47846 0.48285 0.48703 0.50446 0.51323 0.53184 0.54989 0.58571 0.61129 0.61859 0.63066 0.63679 0.64876 0.66551 0.68295 0.69260 0.69892 0.71343 0.74046 0.75205 0.77238 0.78345 0.79249 0.80816 0.82630 0.84376 0.87034 0.88248 0.89895 0.91869 0.94982 0.95383 0.97858 0.98782 0.99870 1.01135 1.02929 1.04368 1.05077 1.08838 1.09938 1.16370 1.19659 1.23302 1.27047 1.33286 1.36446 1.42563 1.45003 1.54506 1.68291 1.72699 5.04979 5.06859 5.11591 7.26988 22.27486 22.39360 22.48456 22.52565 22.56804 22.57035 22.61841 22.69235 22.76555 31.50987 41.39262 41.43030 41.51622 41.53572 191.49883 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 S O O O O N C C C C C C C C C H H H H H H H H H H H 0.933057 -0.533941 -0.586955 -0.249085 -0.430278 -0.450226 -0.685668 0.235672 -0.730222 0.484759 -0.421145 -0.318723 -0.354547 -0.346640 0.284126 0.275653 0.303754 0.271304 0.301210 0.269549 0.369567 0.245980 0.304263 0.222470 0.252628 0.353440 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 S O O O O N C C C C C C C C C 0.933057 -0.533941 -0.586955 -0.249085 -0.076838 -0.080659 -0.106261 0.235672 0.111841 0.484759 -0.175165 -0.014460 -0.132077 -0.094012 0.284126 0.00000 1.27758068e+00 -7.21728948e-01 -1.52403390e+00 2.41353262e+02 8.50663200e+00 1.45056810e+02 -4.83447059e+00 4.28276607e+00 8.55974078e+01 -3.8255 -0.0017 -0.0012 -0.0002 2.2642 6.9633 23.0292 45.0058 64.7589 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 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 22.9688 44.9949 64.7550 77.4792 83.8864 144.0804 164.7122 167.6194 189.0746 222.6612 248.2796 274.6693 310.0277 317.8115 351.9338 367.7672 387.6562 412.7237 413.5695 432.9773 509.6040 539.4222 570.4990 603.7842 623.3500 635.2678 717.6641 767.1223 780.3068 800.1664 831.6247 847.4707 852.1775 889.8915 911.1443 928.6226 943.3605 971.9762 979.6372 1000.7251 1003.0545 1110.6588 1140.2235 1146.6914 1184.5984 1203.3719 1218.2043 1246.8210 1292.8284 1306.0466 1320.7001 1380.5115 1394.7191 1408.9025 1424.0764 1433.0545 1504.3167 1579.3982 1606.2941 1631.6838 1647.9400 3029.4387 3039.0758 3105.0919 3119.2233 3143.7229 3146.7389 3167.2738 3178.0478 3184.2236 3195.1780 3583.3144 5.2739 4.5048 5.3424 5.8769 6.9194 1.4477 2.5272 3.1055 6.3558 4.0155 4.7968 8.1781 7.5549 8.9920 1.1166 5.3468 6.7192 3.2746 3.9498 7.3548 2.8905 3.3609 8.2815 4.8840 5.3968 6.6870 3.8016 11.7850 5.9873 1.3595 3.1907 1.4904 3.5790 2.1633 1.3867 2.9318 1.4156 1.3663 1.3188 2.6080 1.8289 1.4071 1.1715 1.3162 1.1137 1.7328 1.9478 2.5130 2.9720 1.1376 1.4256 1.1081 5.6396 1.0543 1.0539 3.3858 2.7118 3.7662 9.6583 6.0478 1.5956 1.0249 1.0578 1.0863 1.0879 1.0969 1.1067 1.0905 1.1070 1.1082 1.0959 1.0661 0.0016 0.0054 0.0132 0.0208 0.0287 0.0177 0.0404 0.0514 0.1339 0.1173 0.1742 0.3635 0.4278 0.5351 0.0815 0.4261 0.5949 0.3286 0.3980 0.8124 0.4423 0.5762 1.5881 1.0490 1.2355 1.5900 1.1536 4.0861 2.1479 0.5128 1.3001 0.6307 1.5313 1.0093 0.6783 1.4896 0.7423 0.7605 0.7457 1.5388 1.0842 1.0227 0.8974 1.0197 0.9208 1.4784 1.7031 2.3017 2.9267 1.1433 1.4650 1.2443 6.4635 1.2330 1.2593 4.0968 3.6156 5.5352 14.6825 9.4869 2.5530 5.5421 5.7561 6.1708 6.2364 6.3871 6.4563 6.4453 6.5876 6.6202 6.5916 8.0651 2.2631 6.6827 1.9855 8.2200 2.4475 0.4146 1.5533 4.8901 0.4255 2.6955 0.5744 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