Gaussian 09 GINC-KIMIK2024 CBGUSER 000007089 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1695999999999 0 1 AuxInfo=1/0/N:13,10,15,11,12,9,7,6,14,8,3,2,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1;s1;;s6;s1;s6s8;s7;s8s10;s6;s7;s3s12;s13s14;s9;s10;s11;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12596.inp" -scrdir="/scratch/" chk=000007089.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 2 4 5 8 22 14 23 7 9 12 10 13 9 11 16 11 17 18 14 19 15 20 15 21 1.6349 1.4556 1.4546 1.7463 0.9861 1.3613 0.9727 1.4152 1.4045 1.4043 1.4045 1.4044 1.3952 1.3918 1.0883 1.3952 1.0881 1.0864 1.3951 1.0886 1.3952 1.088 1.3918 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 14 7 7 9 6 6 10 1 1 9 6 6 8 7 7 11 8 8 10 6 6 14 7 7 15 3 3 12 13 13 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 22 23 9 12 12 10 13 13 9 11 11 8 16 16 11 17 17 10 18 18 14 19 19 15 20 20 12 15 15 14 21 21 106.9586 108.0851 105.2152 120.6736 107.9798 106.9395 115.3863 108.9193 119.262 119.2748 121.4632 119.2845 119.2763 121.4392 119.9921 119.9664 120.0415 120.6925 119.2334 120.0725 120.6817 120.5164 118.8019 120.0378 121.3588 118.6016 120.685 120.2032 119.1118 120.6809 120.5296 118.7895 119.9754 119.9805 120.0441 120.039 119.2179 120.7431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 2 2 4 4 5 5 23 23 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 1 1 11 11 1 1 9 9 7 7 17 17 6 6 19 19 7 7 20 20 3 3 12 12 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 8 8 8 8 8 8 14 14 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 22 22 22 9 11 9 11 9 11 12 15 10 13 10 13 8 16 8 16 14 19 14 19 11 17 11 17 15 20 15 20 6 16 6 16 10 18 10 18 8 18 8 18 3 15 3 15 14 21 14 21 13 21 13 21 -52.8487 175.8026 61.8202 -89.9749 89.9997 23.9827 -156.0426 155.2451 -24.7802 -179.9981 0.0058 -0.0178 -179.9907 179.9815 0.0086 -0.0066 179.5384 179.9941 -0.4609 0.0111 179.9971 -179.9896 -0.0036 0.0217 -179.8765 179.9941 0.0958 -0.0266 179.9955 -179.999 0.0232 -179.9978 0.4609 0.0275 -179.5137 -179.9983 -0.487 -0.0236 179.4877 -0.0011 -179.5257 179.8989 0.3743 179.9909 -0.013 0.0047 -179.9992 0.025 -179.9878 -179.9968 -0.0096 179.9911 0.004 -0.005 -179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5486 LenP2D= 18514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00248 0.01775 0.01982 0.01997 0.02003 0.02085 0.02091 0.02093 0.02097 0.02111 0.02152 0.02166 0.02175 0.02177 0.02184 0.02202 0.02293 0.09683 0.11177 0.12155 0.15202 0.15905 0.15972 0.16000 0.16001 0.16012 0.16020 0.16782 0.17030 0.17397 0.21514 0.22276 0.22664 0.23527 0.24355 0.24732 0.24967 0.25256 0.26742 0.27945 0.34987 0.35031 0.35040 0.35061 0.35223 0.35411 0.38710 0.41320 0.41929 0.43512 0.44482 0.45552 0.45686 0.45829 0.46256 0.46650 0.48939 0.50368 0.52677 0.53082 0.60090 0.88395 RFO step: Lambda=-1.90733836D-08. 1 2 0.00074056 0.00000041 0.00000032 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.51543 3.05732 3.05900 3.53619 1.89283 2.64800 1.86931 2.74529 2.71203 2.69860 2.70957 2.70682 2.61942 2.68525 2.06970 2.63707 2.07048 2.06624 2.64085 2.06736 2.63463 2.07049 2.71039 2.07433 1.89618 1.88646 1.67298 2.10238 1.92791 1.92805 1.87354 1.94556 2.07188 2.09299 2.11832 2.09056 2.06668 2.12592 2.05210 2.05014 2.18083 2.06239 2.10975 2.11095 2.11560 2.07774 2.08984 2.04509 2.10266 2.13529 2.09214 2.10782 2.08322 2.11205 2.07889 2.09224 2.04891 2.12592 2.10835 2.09416 2.09850 2.09053 1.21497 -1.09402 -3.07993 -1.63716 1.51902 0.32478 -2.80223 2.69474 -0.43227 -3.14130 0.00030 0.00819 -3.14011 -3.13631 -0.00142 -0.00543 -3.13233 3.13911 0.01221 0.00022 -3.14151 3.13883 -0.00290 -0.00721 3.13570 3.14133 0.00104 0.00186 -3.13982 3.13660 -0.00507 -3.12414 0.00275 0.00166 3.12855 3.12532 0.00162 -0.00050 -3.12420 0.00328 3.12662 -3.13963 -0.01629 -3.14098 0.00060 0.00075 -3.14086 -0.00107 3.14090 3.14060 -0.00062 3.14139 -0.00057 -0.00019 3.14103 0.00002 0.00001 -0.00007 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00008 -0.00006 0.00008 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00010 0.00002 -0.00012 -0.00009 -0.00006 0.00015 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00017 0.00020 0.00008 -0.00128 -0.00128 -0.00123 -0.00124 -0.00128 -0.00128 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00010 -0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00007 0.00000 0.00007 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00005 -0.00002 -0.00007 0.00013 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00006 0.00003 0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00006 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00006 0.00001 -0.00001 -0.00009 -0.00005 -0.00007 -0.00003 -0.00006 -0.00003 0.00009 -0.00009 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00005 -0.00002 0.00003 0.00004 -0.00005 0.00005 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00013 0.00004 -0.00009 0.00008 0.00006 0.00001 0.00002 -0.00003 -0.00008 -0.00007 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00021 -0.00003 -0.00013 0.00005 0.00013 0.00019 -0.00004 0.00001 0.00013 0.00008 -0.00005 -0.00011 0.00019 0.00005 -0.00013 0.00021 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00014 0.00000 -0.00014 -0.00006 -0.00012 0.00018 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00007 0.00005 -0.00004 0.00003 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00013 -0.00012 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00023 0.00021 0.00007 -0.00137 -0.00133 -0.00131 -0.00127 -0.00135 -0.00131 0.00005 -0.00009 0.00000 0.00003 0.00001 0.00004 -0.00002 -0.00005 -0.00003 -0.00006 0.00003 -0.00003 0.00004 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00011 0.00002 -0.00008 0.00005 0.00006 0.00009 0.00002 0.00005 -0.00004 -0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00017 -0.00003 -0.00011 0.00003 0.00011 0.00015 -0.00002 0.00001 0.00010 0.00007 -0.00004 -0.00008 3.51561 3.05737 3.05888 3.53641 1.89282 2.64797 1.86930 2.74528 2.71205 2.69859 2.70957 2.70681 2.61940 2.68519 2.06969 2.63710 2.07048 2.06623 2.64087 2.06736 2.63464 2.07048 2.71036 2.07433 1.89632 1.88645 1.67284 2.10231 1.92779 1.92823 1.87359 1.94559 2.07189 2.09299 2.11831 2.09056 2.06668 2.12592 2.05199 2.05021 2.18088 2.06235 2.10979 2.11095 2.11559 2.07778 2.08982 2.04507 2.10279 2.13517 2.09215 2.10783 2.08320 2.11205 2.07892 2.09222 2.04892 2.12593 2.10833 2.09417 2.09846 2.09056 1.21520 -1.09381 -3.07986 -1.63852 1.51770 0.32347 -2.80349 2.69339 -0.43358 -3.14125 0.00022 0.00818 -3.14009 -3.13630 -0.00139 -0.00545 -3.13238 3.13908 0.01216 0.00025 -3.14154 3.13887 -0.00292 -0.00718 3.13571 3.14132 0.00103 0.00175 -3.13979 3.13652 -0.00502 -3.12408 0.00284 0.00168 3.12860 3.12528 0.00156 -0.00050 -3.12421 0.00326 3.12662 -3.13965 -0.01629 -3.14115 0.00057 0.00064 -3.14083 -0.00096 3.14104 3.14057 -0.00060 3.14150 -0.00051 -0.00022 3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.003382 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.573316e-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 1 1 1 1 2 3 3 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 2 4 5 8 22 14 23 7 9 12 10 13 9 11 16 11 17 18 14 19 15 20 15 21 1.8603 1.6179 1.6188 1.8713 1.0016 1.4013 0.9892 1.4527 1.4351 1.428 1.4338 1.4324 1.3861 1.421 1.0952 1.3955 1.0957 1.0934 1.3975 1.094 1.3942 1.0957 1.4343 1.0977 -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 2 2 2 4 4 5 1 14 7 7 9 6 6 10 1 1 9 6 6 8 7 7 11 8 8 10 6 6 14 7 7 15 3 3 12 13 13 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 22 23 9 12 12 10 13 13 9 11 11 8 16 16 11 17 17 10 18 18 14 19 19 15 20 20 12 15 15 14 21 21 108.6429 108.086 95.8546 120.4575 110.4613 110.4694 107.3457 111.4727 118.7098 119.9193 121.3708 119.7802 118.4122 121.8064 117.5769 117.4646 124.9526 118.166 120.8799 120.9486 121.215 119.0457 119.7393 117.1749 120.4737 122.3431 119.871 120.7694 119.3596 121.0114 119.1118 119.8768 117.3938 121.8064 120.7997 119.9864 120.2354 119.7783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 8 2 2 4 4 5 5 23 23 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 1 1 11 11 1 1 9 9 7 7 17 17 6 6 19 19 7 7 20 20 3 3 12 1 1 1 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 2 2 2 8 8 8 8 8 8 14 14 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 22 22 22 9 11 9 11 9 11 12 15 10 13 10 13 8 16 8 16 14 19 14 19 11 17 11 17 15 20 15 20 6 16 6 16 10 18 10 18 8 18 8 18 3 15 3 15 14 21 14 21 13 21 13 69.6128 -62.6826 -176.4672 -93.8023 87.0336 18.6084 -160.5557 154.397 -24.7671 -179.9833 0.0174 0.469 -179.9152 -179.6974 -0.0816 -0.311 -179.4693 179.8579 0.6997 0.0128 -179.9952 179.8418 -0.1661 -0.4128 179.6621 179.9848 0.0597 0.1064 -179.8981 179.714 -0.2906 -178.9999 0.1578 0.0952 179.2529 179.0674 0.0928 -0.0286 -179.0033 0.1879 179.1419 -179.8875 -0.9335 -179.965 0.0343 0.0429 -179.9579 -0.0615 179.9601 179.9431 -0.0354 179.9886 -0.0329 -0.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1695999999999 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0.000000 8.505418 8.935024 0.989196 8.567054 9.663060 4.431046 4.717814 6.851482 5.709312 6.136303 7.090692 3.234467 3.921022 1.989180 2.536906 5.948977 6.620094 8.151344 3.567490 4.642591 2.363266 9.880200 0.000000 1.3025517 0.2668791 0.2354759 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= 170 170 170 171 171 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31214 LenC2= 5436 LenP2D= 18157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.52D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.10590089582 -1083.28768784932 -0.181786953498 -1083.46411577911 -0.176427929792 -1082.32850949650 1.135606282609 -1083.53794250228 -1.209433005780 -1083.60589824742 -0.067955745135 -1083.65122111167 -0.045322864254 -1083.65450521310 -0.003284101429 -1083.65489578541 -0.000390572307 -1083.65490931207 -0.000013526662 -1083.65491223379 -0.000002921714 -1083.65485634297 0.000055890813 -1083.65485597584 0.000000367128 -1083.65485649656 -0.000000520717 -1083.65485653297 -0.000000036408 -1083.65485654250 -0.000000009532 -1083.65485654323 -0.000000000732 -1083.65485654337 -0.000000000137 -1083.65485654340 -0.000000000031 -1083.65485654338 0.000000000020 -1083.65485654 20 1.081528414164e+03 -4.713651281998e+03 1.465740678745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19844244e+00 7.33126072e-01 -1.03944686e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.070576667 0.021803214 -0.029445578 -0.026563905 0.003882590 -0.083625916 0.007897331 -0.026456806 0.000209988 -0.001032940 -0.156443709 0.067281732 -0.097461346 0.117150277 0.055083181 0.002989606 -0.008498928 0.000922359 0.000357437 0.014931583 -0.000342644 0.053566158 -0.004446145 -0.007158411 -0.020814884 -0.009335638 -0.001925698 -0.018879787 0.006728002 0.000564481 0.004358673 0.030892984 -0.001894125 0.011916196 -0.017298118 -0.000132846 0.022774568 0.002422748 -0.000315814 -0.023844323 -0.009533595 0.000484550 -0.004562934 0.034423913 -0.000551241 -0.001689020 -0.005425030 0.002187481 0.002211351 0.004440409 -0.000072033 -0.006575728 0.001029882 0.001314718 0.000105046 -0.004315382 0.000336224 -0.001021627 0.005261250 -0.000009185 0.007832214 0.002009068 -0.000124502 0.001003214 -0.005149828 -0.002573859 0.016858035 0.001927261 -0.000212864 0.156443709 0.033747253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.73523271734 -1083.73532521037 -0.000092493028 -1083.73532272164 0.000002488727 -1083.73532586893 -0.000003147293 -1083.73543284894 -0.000106980006 -1083.73543279921 0.000000049732 -1083.73543286004 -0.000000060832 -1083.73543298311 -0.000000123074 -1083.73543305711 -0.000000073999 -1083.73543306012 -0.000000003008 -1083.73543306050 -0.000000000376 -1083.73543306054 -0.000000000044 -1083.73543306053 0.000000000007 -1083.73543306 13 1.079519538533e+03 -4.631091471149e+03 1.426303023237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.320659 -18.815861 -18.802650 -18.785030 -18.784869 -9.995734 -9.974114 -9.951372 -9.945589 -9.945359 -9.941364 -9.940830 -9.938873 -9.938412 -9.927091 -7.911206 -5.930803 -5.929905 -5.928295 -1.003774 -0.995007 -0.918097 -0.900716 -0.829170 -0.784573 -0.735696 -0.717144 -0.688779 -0.652314 -0.597715 -0.585380 -0.568761 -0.527298 -0.493382 -0.491077 -0.476533 -0.460232 -0.430495 -0.423319 -0.411677 -0.411181 -0.402311 -0.390664 -0.389671 -0.368399 -0.357883 -0.345932 -0.340002 -0.319264 -0.306125 -0.287021 -0.280612 -0.275574 -0.264877 -0.258530 -0.246766 -0.243952 -0.213157 -0.122137 -0.102066 -0.075906 -0.048972 -0.034358 -0.005161 0.011557 0.013626 0.030506 0.049015 0.074016 0.095742 0.097533 0.103002 0.126692 0.132385 0.143258 0.152970 0.173401 0.192829 0.201715 0.221500 0.229713 0.240340 0.254289 0.273249 0.277108 0.283869 0.302235 0.319240 0.323952 0.332790 0.337621 0.341353 0.342507 0.345787 0.355084 0.374000 0.378324 0.385105 0.389125 0.392781 0.398509 0.406516 0.420029 0.429228 0.447659 0.457324 0.486405 0.496031 0.507041 0.512976 0.532712 0.541114 0.568352 0.589507 0.597437 0.608829 0.614271 0.632584 0.638712 0.668021 0.679033 0.691473 0.709359 0.719520 0.725186 0.757185 0.766600 0.782635 0.793263 0.804690 0.818968 0.828789 0.863645 0.873473 0.907483 0.932072 0.943761 0.965603 0.991288 0.997624 1.023340 1.045698 1.058192 1.077260 1.133966 1.179766 1.189556 1.287985 1.294422 1.328912 1.382516 1.394030 1.416259 1.589690 1.696256 5.008063 5.049157 5.083239 7.311112 22.225421 22.428639 22.515766 22.538770 22.560645 22.658750 22.676744 22.711503 22.733263 22.760578 41.353167 41.408955 41.448450 41.495477 191.544117 121.098350 29.116799 29.119363 29.118358 29.118441 15.956979 15.952813 15.953919 15.953588 15.953264 15.954496 15.954427 15.954495 15.954445 15.953196 18.407910 17.470563 17.476503 17.477078 2.582402 2.581929 2.776385 2.869434 1.523569 1.629553 1.646102 1.859983 1.733612 2.323842 1.682285 1.859110 1.415841 1.797485 1.292061 1.661115 2.164779 1.731733 1.323843 1.965921 1.899115 1.396417 1.552472 1.329077 1.420577 2.181602 1.328050 1.691056 1.779412 1.816878 1.363718 2.061751 1.341240 2.278701 2.176203 2.337006 2.458607 1.451448 1.530470 3.137818 1.893312 1.988635 2.157590 1.857807 2.770386 2.485153 2.043996 1.968925 1.486985 1.475058 1.242190 1.224327 1.738317 1.727739 1.468553 1.348628 1.513705 1.877945 1.119941 1.270578 1.087816 1.314221 1.276951 1.877867 1.376958 1.201533 1.467507 1.824414 1.795772 1.663394 1.880167 1.903317 2.059004 1.495565 2.046176 1.412565 1.901552 1.524989 1.987420 2.249891 1.908925 1.756485 2.014258 2.079356 2.122344 2.332673 2.227418 1.628456 2.749279 2.079394 2.216489 2.108963 2.736508 2.549219 2.401420 2.500559 2.683903 2.943951 3.011437 2.436733 2.839345 2.623886 2.404993 2.273463 2.718201 2.477255 2.310258 2.234776 2.579007 2.483602 2.821125 2.481987 2.713651 2.926496 2.952295 2.824977 2.932449 2.936346 2.989321 3.063155 2.877539 2.828792 2.880667 3.068959 2.968283 2.662396 2.902719 2.733425 4.301522 3.034938 3.039748 3.950367 3.565409 3.087810 4.802959 5.068366 13.805839 13.878853 13.877505 29.714334 57.409894 57.405875 57.408260 57.403582 57.402353 57.406253 57.404497 57.397228 57.391541 57.377824 105.861221 105.855642 105.852944 105.845784 495.327803 1.079519538533D+03 PT2621.800S 2017-04-14T09:31:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 1.175999 -0.583131 -0.401246 -0.541647 -0.523316 0.452838 0.435799 -0.238297 -0.396890 -0.410219 -0.240436 -0.564759 -0.400149 0.341246 -0.447616 0.287649 0.255853 0.285041 0.271262 0.250160 0.232706 0.398484 0.360668 0.00000 -9.99573 -9.97411 -9.95137 -9.94559 -9.94536 -9.94136 -9.94083 -9.93887 -9.93841 -9.92709 -7.91121 -5.93080 -5.92990 -5.92829 -1.00377 -0.99501 -0.91810 -0.90072 -0.82917 -0.78457 -0.73570 -0.71714 -0.68878 -0.65231 -0.59771 -0.58538 -0.56876 -0.52730 -0.49338 -0.49108 -0.47653 -0.46023 -0.43049 -0.42332 -0.41168 -0.41118 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74108 1.22732 0.97825 1.00465 1.16319 0.54678 1.79831 1.79678 1.79472 0.20881 0.20781 0.21028 0.71755 0.71087 0.65708 0.48450 0.28842 0.47641 1.13266 0.85919 0.96523 0.95979 1.08302 1.31161 0.94137 0.37701 0.56250 0.37556 1.13231 0.85944 0.94934 0.89793 0.98118 1.16120 1.31246 0.19702 0.40521 0.52706 1.13288 0.85885 0.98448 1.01184 1.24363 0.86474 1.14774 0.50134 0.30683 0.45108 1.13289 0.85886 0.98413 1.01254 1.09383 1.02464 1.13710 0.42460 0.39000 0.44543 1.17436 0.81382 0.75583 0.44405 0.91662 0.91396 0.77312 -0.09740 -0.31826 0.21278 1.17434 0.81387 0.75569 0.44590 0.92376 0.90824 0.77890 -0.07553 -0.33303 0.20653 1.17444 0.81386 0.75068 0.60194 0.78744 0.93287 0.85576 -0.06154 -0.03732 0.25455 1.17435 0.81392 0.75185 0.58495 0.90561 0.96375 0.75201 0.01991 0.21627 0.21239 1.17438 0.81400 0.75434 0.55757 0.91447 0.94183 0.75387 0.06624 0.17411 0.24280 1.17436 0.81407 0.75176 0.55104 0.95324 0.90236 0.76705 0.09438 0.02714 0.21879 1.17429 0.81403 0.74609 0.57238 0.90025 0.94624 0.79540 0.14671 0.20008 0.24482 1.17438 0.81402 0.75439 0.54509 0.91305 0.94500 0.75351 0.06389 0.17878 0.23821 1.17447 0.81401 0.77631 0.31867 0.85419 0.87021 0.80140 -0.04562 -0.06965 0.19852 1.17435 0.81411 0.74688 0.55381 0.94028 0.89728 0.78927 0.17550 0.03584 0.26481 0.50574 0.20240 0.51389 0.23259 0.50722 0.20933 0.50946 0.21690 0.51443 0.23978 0.51247 0.25959 0.47413 0.14380 0.48337 0.15530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 0.987201 -0.567943 -0.423148 -0.503428 -0.503996 0.411110 0.401333 -0.072677 -0.395018 -0.393609 -0.254187 -0.540287 -0.380321 0.307498 -0.392116 0.291858 0.253522 0.283446 0.273635 0.245795 0.227938 0.382066 0.361328 0.00000 2.40034389e+00 1.08725515e+00 -5.65915550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1011 2.7635 -1.4384 6.8505 -82.1435 -92.6443 -100.5166 4.8531 9.4717 1.8909 9.6246 -0.8762 -8.7485 4.8531 9.4717 1.8909 218.7506 55.4566 5.7420 30.4001 15.3963 -54.0883 13.4732 2.0696 -5.8230 -10.4479 -3627.3744 -872.1371 -254.6947 57.2643 252.7740 -72.6133 14.8425 -18.7976 12.8993 -983.9457 -786.4016 -208.8985 51.8334 12.2385 -14.3735 0 -1083.7354331 8.285E-9 2.151E-5 7.1556899,-0.6513984,-6.5042915,3.6081551,7.0420116,1.4058734 C01 [X(C10H8O4S1)] 2.4003439 1.0872551 -0.5659156 @ -0.000091829 0.000049693 0.000047289 -0.000007172 0.000002088 -0.000019440 -0.000014694 0.000013238 0.000005802 0.000003492 -0.000006630 0.000009847 0.000040881 -0.000046807 -0.000023021 0.000005449 0.000001157 0.000001365 0.000002888 0.000003583 0.000003607 0.000063673 0.000057022 -0.000007270 -0.000013567 -0.000017565 0.000003906 0.000022084 0.000006986 -0.000002519 -0.000026218 -0.000042090 -0.000000155 -0.000016998 0.000003555 0.000001231 -0.000010621 0.000002516 -0.000008902 0.000027472 -0.000009689 -0.000007436 0.000001274 -0.000022869 0.000001907 -0.000001586 0.000003724 0.000002122 -0.000001465 -0.000000353 -0.000003213 0.000011153 0.000011746 -0.000004739 -0.000001235 -0.000001238 0.000002509 0.000006679 -0.000004359 -0.000002533 -0.000000742 0.000000429 -0.000000167 0.000003966 0.000004363 -0.000000797 -0.000002884 -0.000008500 0.000000606 216.1695999999999 AuxInfo=1/0/N:13,10,15,11,12,9,7,6,14,8,3,2,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1;s1;;s6;s1;s6s8;s7;s8s10;s6;s7;s3s12;s13s14;s9;s10;s11;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000007089 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:13,10,15,11,12,9,7,6,14,8,3,2,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1;s1;;s6;s1;s6s8;s7;s8s10;s6;s7;s3s12;s13s14;s9;s10;s11;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26583.inp" -scrdir="/scratch/" chk=000007089-Freq.chk nprocshared=12 mem=21GB #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 000007089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000025 0.012453 0.003376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.932660e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.5334518626 174 404 174 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1695999999999 AuxInfo=1/0/N:13,10,15,11,12,9,7,6,14,8,3,2,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1;s1;;s6;s1;s6s8;s7;s8s10;s6;s7;s3s12;s13s14;s9;s10;s11;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860283 0.000000 7.680468 8.129440 0.000000 1.617862 2.828840 7.655476 0.000000 1.618756 2.819705 8.902243 2.809431 0.000000 4.139137 4.741111 3.707289 4.541081 5.253085 0.000000 4.658935 5.202220 4.249972 5.442855 5.430375 1.452746 0.000000 1.871272 2.769926 6.104569 2.869806 2.870654 2.420545 2.787798 0.000000 2.797251 3.541261 4.887798 3.123225 4.080544 1.435146 2.484588 1.386136 0.000000 4.117542 4.662378 5.683391 5.250884 4.531665 2.497106 1.433844 2.403700 2.854360 0.000000 2.823743 3.485912 6.495010 4.129556 3.159440 2.879396 2.465197 1.420975 2.489454 1.395477 0.000000 5.290856 5.825256 2.391330 5.364651 6.529400 1.428039 2.493849 3.739628 2.496540 3.799930 4.307224 0.000000 6.091071 6.563684 3.739927 6.823238 6.822042 2.478394 1.432388 4.219915 3.783710 2.504512 3.780395 2.846657 0.000000 6.550689 7.031685 1.401260 6.732316 7.684313 2.445427 2.849045 4.865610 3.766075 4.282706 5.133587 1.397480 2.449435 0.000000 6.896790 7.356717 2.477745 7.371866 7.816056 2.843126 2.460334 5.064949 4.277996 3.777798 4.925521 2.462264 1.394184 1.434279 0.000000 2.906112 3.628236 5.034049 2.654683 4.379804 2.207405 3.487978 2.163883 1.095237 3.949116 3.473215 2.754892 4.680347 4.144807 4.943460 0.000000 4.983384 5.445546 6.306569 6.227436 5.140114 3.484905 2.186738 3.406728 3.949988 1.095653 2.159793 4.677001 2.733074 4.919528 4.121775 5.044759 0.000000 2.927925 3.515492 7.578257 4.432080 2.714802 3.971966 3.469872 2.188746 3.462724 2.185288 1.093406 5.399943 4.685852 6.208159 5.913818 4.350112 2.524136 0.000000 5.391253 5.916486 2.594911 5.148723 6.764651 2.198775 3.491828 4.124020 2.749661 4.691639 4.968252 1.094002 3.940457 2.156141 3.449051 2.554286 5.642933 6.038915 0.000000 6.706521 7.140022 4.633106 7.600413 7.240496 3.471765 2.186155 4.861486 4.665989 2.733672 4.123953 3.942304 1.095655 3.444559 2.160107 5.635578 2.503832 4.852838 5.036062 0.000000 7.980221 8.409012 2.728385 8.466611 8.856529 3.940718 3.455975 6.137114 5.375660 4.667437 5.902335 3.449493 2.165624 2.196794 1.097689 6.023749 4.827249 6.843079 4.344221 2.492715 0.000000 2.361145 1.001643 9.053104 3.066661 3.002481 5.702294 6.190086 3.667919 4.444782 5.601045 4.363768 6.751448 7.559978 7.989671 8.350973 4.403711 6.342876 4.240831 6.765095 8.123595 9.406690 0.000000 8.505417 8.935023 0.989196 8.567054 9.663060 4.431045 4.717814 6.851482 5.709312 6.136303 7.090691 3.234467 3.921022 1.989179 2.536906 5.948976 6.620093 8.151343 3.567489 4.642590 2.363265 9.880199 0.000000 C10H8O4S 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 0 216.1695999999999 AuxInfo=1/0/N:13,10,15,11,12,9,7,6,14,8,3,2,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;s1;s1;;s6;s1;s6s8;s7;s8s10;s6;s7;s3s12;s13s14;s9;s10;s11;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3025514 0.2668791 0.2354759 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= 6105 NPrTT= 31214 LenC2= 5436 LenP2D= 18157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.52D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.14326875420 -1083.31382130638 -0.170552552182 -1082.99490593435 0.318915372029 -1082.93182553525 0.063080399099 -1082.93184625482 -0.000020719566 -1081.26061711760 1.671229137216 -1082.83545577532 -1.574838657712 -1080.37058812697 2.464867648347 -1083.54131945038 -3.170731323409 -1083.66946262345 -0.128143173072 -1083.70191772155 -0.032455098099 -1083.72628307540 -0.024365353855 -1083.73317641406 -0.006893338659 -1083.73541054788 -0.002234133820 -1083.73544676651 -0.000036218624 -1083.73545524065 -0.000008474142 -1083.73545665354 -0.000001412891 -1083.73545685419 -0.000000200655 -1083.73545688496 -0.000000030761 -1083.73545688847 -0.000000003516 -1083.73545688903 -0.000000000556 -1083.73545688905 -0.000000000019 -1083.73545688907 -0.000000000025 -1083.73545689 23 1.079519348848e+03 -4.631091053614e+03 1.426302796014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118700365. IVT= 112840 IEndB= 112840 NGot= 2818572288 MDV= 2702551524 LenX= 2702551524 LenY= 2702520807 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 6.80D+02 1.48D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 2.32D+02 4.01D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 9.48D-01 2.01D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 9.67D-04 6.30D-03. 64 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 3.43D-07 5.43D-05. 16 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 2.75D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 4.27D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.320 7.986 147.376 -1.388 0.501 75.147 482.553 51.136 387.225 -19.164 4.820 161.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.500S 2017-04-14T09:32:57.000+02:00 -88.32066 -18.81586 -18.80265 -18.78503 -18.78487 -9.99574 -9.97412 -9.95138 -9.94559 -9.94536 -9.94137 -9.94083 -9.93888 -9.93842 -9.92709 -7.91121 -5.93080 -5.92991 -5.92830 -1.00378 -0.99501 -0.91810 -0.90072 -0.82917 -0.78458 -0.73570 -0.71714 -0.68878 -0.65232 -0.59772 -0.58538 -0.56876 -0.52730 -0.49339 -0.49108 -0.47653 -0.46023 -0.43050 -0.42332 -0.41168 -0.41118 -0.40231 -0.39067 -0.38967 -0.36840 -0.35789 -0.34593 -0.34000 -0.31927 -0.30613 -0.28702 -0.28061 -0.27558 -0.26488 -0.25853 -0.24677 -0.24395 -0.21316 -0.12214 -0.10207 -0.07591 -0.04897 -0.03436 -0.00517 0.01156 0.01362 0.03050 0.04901 0.07400 0.09573 0.09753 0.10300 0.12669 0.13238 0.14326 0.15297 0.17340 0.19283 0.20171 0.22150 0.22971 0.24029 0.25428 0.27322 0.27710 0.28387 0.30224 0.31923 0.32394 0.33278 0.33760 0.34134 0.34251 0.34579 0.35503 0.37399 0.37830 0.38507 0.38912 0.39278 0.39849 0.40651 0.42004 0.42923 0.44765 0.45732 0.48640 0.49603 0.50703 0.51298 0.53272 0.54113 0.56834 0.58951 0.59744 0.60883 0.61427 0.63258 0.63873 0.66802 0.67903 0.69148 0.70936 0.71951 0.72519 0.75719 0.76661 0.78265 0.79326 0.80469 0.81898 0.82880 0.86364 0.87347 0.90749 0.93204 0.94373 0.96559 0.99129 0.99763 1.02334 1.04569 1.05818 1.07726 1.13397 1.17978 1.18956 1.28798 1.29441 1.32891 1.38252 1.39403 1.41626 1.58969 1.69626 5.00806 5.04915 5.08325 7.31111 22.22542 22.42863 22.51576 22.53876 22.56064 22.65875 22.67674 22.71150 22.73326 22.76057 41.35317 41.40895 41.44845 41.49548 191.54412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O C C C C C C C C C C H H H H H H H H 0.987227 -0.567953 -0.423150 -0.503419 -0.504001 0.411118 0.401319 -0.072763 -0.395008 -0.393610 -0.254185 -0.540279 -0.380327 0.307523 -0.392139 0.291886 0.253529 0.283453 0.273641 0.245803 0.227939 0.382069 0.361326 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 C C C C C C C C C C 0.987227 -0.185885 -0.061824 -0.503419 -0.504001 0.411118 0.401319 -0.072763 -0.103122 -0.140081 0.029268 -0.266638 -0.134524 0.307523 -0.164200 0.00000 -2.42233797e+00 1.02809079e+00 5.82402341e-01 2.46319621e+02 7.98636283e+00 1.47376118e+02 -1.38750898e+00 5.00828341e-01 7.51471646e+01 -7.6154 -2.8848 0.0007 0.0009 0.0015 3.8576 27.7865 69.8341 105.2371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6766 69.8166 105.2312 123.4248 158.2551 168.5848 209.2196 236.7033 276.6075 296.1851 297.0702 340.8074 346.2192 360.7745 406.3209 424.3690 436.0155 461.7398 476.1120 532.7399 581.8934 599.1499 622.7387 642.2644 717.5758 755.9452 772.2221 794.9434 832.6818 847.0962 869.0487 896.7211 930.4996 947.7541 948.9829 967.7964 978.3330 1047.1936 1057.7459 1127.3315 1150.7530 1160.5553 1191.0469 1238.1721 1255.8944 1269.0156 1332.0284 1418.4502 1424.4454 1441.2050 1459.7512 1510.7647 1579.6807 1604.3354 1646.5466 3118.8379 3140.9279 3148.5314 3151.6650 3166.1057 3174.2494 3480.0566 3584.3311 7.5813 5.5662 8.5348 5.1778 5.6089 1.7545 5.9667 3.9361 6.3599 4.5043 4.9445 7.9135 1.1026 7.1509 9.6196 3.4784 6.6266 4.4191 2.5427 10.9766 5.8065 6.8631 7.1077 2.8033 6.9099 4.9231 2.4933 1.3795 12.9633 1.6383 1.4206 5.3268 1.6546 3.8501 1.3404 14.3937 1.4035 1.3496 1.8280 1.5980 1.2725 1.2225 1.4521 1.9554 2.3122 1.7829 1.8131 5.1358 2.9446 3.9952 3.3748 4.1128 6.9964 6.8321 6.5186 1.0881 1.0898 1.0965 1.0927 1.0928 1.0963 1.0661 1.0663 0.0034 0.0160 0.0557 0.0465 0.0828 0.0294 0.1539 0.1299 0.2867 0.2328 0.2571 0.5415 0.0779 0.5484 0.9357 0.3691 0.7422 0.5551 0.3396 1.8355 1.1584 1.4516 1.6240 0.6813 2.0963 1.6575 0.8760 0.5136 5.2957 0.6927 0.6321 2.5237 0.8440 2.0376 0.7112 7.9431 0.7915 0.8720 1.2050 1.1965 0.9928 0.9701 1.2137 1.7662 2.1488 1.6917 1.8954 6.0882 3.5203 4.8892 4.2369 5.5308 10.2864 10.3609 10.4124 6.2358 6.3345 6.4043 6.3949 6.4542 6.5083 7.6072 8.0712 1.4369 1.2623 0.0330 1.2958 0.3356 49.6248 12.6231 16.3179 15.0249 67.0292 1.4578 1.9434 143.9334 0.1554 86.0076 7.0281 9.0589 4.7358 19.5923 114.7866 14.7372 80.8287 10.3154 2.6509 10.3119 0.4197 2.9601 1.2727 75.3559 81.3925 3.5596 23.8048 32.7425 23.2540 3.9169 101.7471 3.0156 44.9106 64.6589 125.6937 144.9306 3.7830 13.8527 4.2841 81.5569 8.3182 20.0659 12.2250 1.1543 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