Gaussian 09 GINC-KIMIK2024 CBGUSER 000236662 EM64L-G09RevD.01 15-Dec-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 220.2028999999999 0 1 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,4,5,11,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s4;s4;s2s3s4;s1;s6s11;s7s11;s8;s9;s14s15;s6;s7;s8;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18712.inp" -scrdir="/scratch/" chk=000236662.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 000236662 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 11 26 5 10 10 8 9 10 6 7 12 17 13 18 14 19 15 20 12 13 21 22 16 23 16 24 25 1.7571 1.3502 1.3976 1.3962 1.2045 1.4058 1.4031 1.4808 1.3958 1.4075 1.3997 1.0934 1.3921 1.088 1.3957 1.0936 1.3969 1.0934 1.3949 1.4027 1.09 1.0918 1.3999 1.0895 1.3991 1.0894 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 8 8 9 2 2 6 5 5 12 5 5 13 4 4 14 4 4 15 2 2 3 1 1 12 6 6 11 7 7 11 8 8 16 9 9 16 14 14 15 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 10 9 10 10 6 7 7 12 17 17 13 18 18 14 19 19 15 20 20 3 4 4 12 13 13 11 21 21 11 22 22 16 23 23 16 24 24 15 25 25 100.1463 123.9715 120.343 117.6624 121.9945 125.5737 111.8437 122.5679 118.184 121.2816 120.5332 118.4503 119.9267 121.623 119.6482 119.6687 120.6831 119.6283 119.7401 120.6315 122.5024 108.7099 128.7875 122.3927 116.2617 121.3455 119.9048 118.8331 121.2621 119.5473 119.6981 120.7545 120.026 119.9135 120.0605 120.0699 119.8806 120.0495 120.2847 119.8362 119.8791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 10 10 5 5 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 4 4 19 19 4 4 20 20 1 1 13 13 1 1 12 12 8 8 23 23 9 9 24 24 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 11 11 5 5 10 10 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 12 13 6 7 3 4 14 19 14 19 15 20 15 20 2 3 2 3 12 17 12 17 13 18 13 18 11 21 11 21 11 22 11 22 16 23 16 23 16 24 16 24 6 21 6 21 7 22 7 22 15 25 15 25 14 25 14 25 -2.0094 178.1074 10.8331 -170.5397 0.083 179.9467 -0.0334 179.9398 -179.9261 0.0471 0.0129 -179.9796 179.9008 -0.0918 -176.8973 2.9552 3.2119 -176.9356 178.4067 -1.9873 -0.0812 179.5247 -178.5183 1.4474 0.1567 -179.8775 -0.038 179.9749 -179.647 0.3659 -0.1114 179.9742 179.9235 0.0091 0.0264 -179.9881 -179.9466 0.0389 0.0146 -179.9854 -179.9929 0.0071 -179.797 0.1897 0.0803 -179.933 179.8812 -0.2053 -0.0033 179.9103 0.001 179.9921 -179.9845 0.0066 -0.0217 179.9872 179.9783 -0.0128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 7260 NPrTT= 36950 LenC2= 6262 LenP2D= 20728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.89D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00779 0.00935 0.01686 0.01724 0.01897 0.02020 0.02039 0.02047 0.02074 0.02090 0.02095 0.02102 0.02103 0.02110 0.02111 0.02113 0.02121 0.02129 0.02140 0.02151 0.02292 0.06117 0.15123 0.15678 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16019 0.16141 0.20453 0.21966 0.22007 0.22068 0.22764 0.23592 0.24085 0.24891 0.25016 0.25131 0.25668 0.27095 0.27966 0.33828 0.34389 0.34400 0.34573 0.34748 0.34759 0.34869 0.34890 0.34968 0.35035 0.38304 0.40453 0.41590 0.41640 0.42033 0.43154 0.44983 0.45176 0.45718 0.45836 0.45944 0.46195 0.46431 0.52305 0.55303 0.92027 RFO step: Lambda=-6.94042416D-08. 1 2 0.00069079 0.00000068 0.00000029 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.46793 2.61464 2.69509 2.66421 2.36924 2.68410 2.68318 2.81670 2.67329 2.67187 2.67010 2.05951 2.65861 2.06720 2.66288 2.06918 2.66557 2.06542 2.67066 2.67921 2.07137 2.06890 2.67516 2.06960 2.67469 2.06982 2.07067 1.68756 2.18396 2.09163 2.05020 2.14136 2.20066 1.97566 2.10686 2.07215 2.10635 2.10468 2.09509 2.07971 2.10838 2.09579 2.07008 2.11731 2.09156 2.08292 2.10871 2.16774 1.93287 2.18258 2.14753 2.05006 2.08559 2.11316 2.06673 2.10329 2.09351 2.08767 2.10201 2.09475 2.09277 2.09567 2.09813 2.09117 2.09388 2.09451 2.09447 2.09420 -0.02765 3.11638 0.00589 -3.13663 0.00126 -3.13980 -0.00008 3.14123 -3.14110 0.00021 0.00002 3.14155 3.14100 -0.00065 3.13955 -0.00150 -0.00145 3.14068 3.14059 -0.00086 -0.00001 -3.14146 -3.14149 0.00072 -0.00077 3.14144 0.00113 -3.14058 -3.14061 0.00087 0.00045 -3.14000 3.14142 0.00097 0.00018 3.14150 -3.14113 0.00019 -0.00005 3.14152 -3.14159 -0.00002 -3.14057 0.00114 -0.00145 3.14026 3.13990 -0.00285 0.00065 3.14108 -0.00021 3.14150 -3.14153 0.00018 0.00015 -3.14156 -3.14142 0.00005 0.00005 0.00000 -0.00003 0.00015 -0.00003 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00013 0.00012 -0.00010 0.00049 0.00000 0.00000 -0.00003 -0.00017 0.00002 -0.00003 -0.00008 -0.00002 -0.00012 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00009 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00008 -0.00016 0.00004 -0.00002 -0.00001 0.00012 0.00001 -0.00014 0.00005 0.00017 -0.00023 0.00009 0.00004 -0.00013 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00011 -0.00008 0.00019 0.00009 0.00000 -0.00009 0.00006 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00035 0.00028 -0.00190 -0.00154 0.00028 0.00025 -0.00006 -0.00011 0.00007 0.00002 -0.00002 -0.00011 -0.00015 -0.00025 0.00073 0.00069 0.00086 0.00082 0.00040 0.00054 0.00001 0.00015 -0.00030 -0.00031 0.00004 0.00004 -0.00005 -0.00010 -0.00020 -0.00024 -0.00005 0.00006 -0.00004 0.00007 0.00011 0.00014 0.00016 0.00019 0.00005 0.00010 0.00014 0.00019 -0.00001 0.00004 0.00005 0.00010 0.00006 -0.00005 0.00000 -0.00011 -0.00008 -0.00007 -0.00011 -0.00010 0.00000 -0.00001 -0.00005 -0.00006 0.00008 -0.00008 -0.00003 0.00011 -0.00006 0.00003 0.00004 -0.00006 0.00000 0.00005 0.00006 0.00001 0.00006 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00004 0.00001 0.00003 0.00007 -0.00006 -0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00002 0.00008 -0.00009 0.00002 0.00007 -0.00003 -0.00001 0.00004 -0.00006 0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00055 0.00073 -0.00036 -0.00043 0.00025 0.00022 0.00008 0.00002 0.00002 -0.00003 -0.00007 0.00001 -0.00002 0.00007 0.00008 0.00006 0.00002 0.00000 -0.00006 0.00018 0.00002 0.00026 -0.00005 0.00001 -0.00012 -0.00006 0.00005 0.00022 -0.00018 -0.00001 0.00013 -0.00011 0.00007 -0.00018 -0.00008 -0.00009 -0.00003 -0.00003 0.00008 0.00002 -0.00001 -0.00006 0.00013 -0.00004 -0.00004 -0.00021 -0.00022 0.00003 -0.00005 0.00019 0.00009 0.00001 0.00009 0.00001 -0.00009 -0.00001 -0.00003 0.00005 0.00021 0.00004 -0.00013 0.00059 -0.00006 0.00003 0.00000 -0.00023 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00008 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00019 0.00000 -0.00001 0.00001 0.00019 -0.00005 -0.00014 0.00005 0.00014 -0.00019 0.00011 0.00001 -0.00013 0.00000 -0.00003 0.00003 -0.00002 -0.00004 0.00006 -0.00017 -0.00010 0.00027 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00090 0.00101 -0.00226 -0.00197 0.00053 0.00047 0.00001 -0.00009 0.00009 -0.00001 -0.00009 -0.00010 -0.00017 -0.00018 0.00081 0.00075 0.00089 0.00082 0.00034 0.00072 0.00003 0.00041 -0.00034 -0.00029 -0.00007 -0.00002 0.00000 0.00012 -0.00038 -0.00026 0.00008 -0.00005 0.00003 -0.00010 0.00003 0.00006 0.00013 0.00016 0.00013 0.00012 0.00013 0.00013 0.00012 0.00000 0.00001 -0.00011 -0.00015 -0.00002 -0.00005 0.00008 0.00001 -0.00006 -0.00002 -0.00009 -0.00008 -0.00002 -0.00008 -0.00001 3.46813 2.61468 2.69496 2.66480 2.36918 2.68414 2.68318 2.81647 2.67330 2.67189 2.67009 2.05949 2.65856 2.06722 2.66284 2.06917 2.66553 2.06541 2.67059 2.67919 2.07138 2.06890 2.67513 2.06960 2.67467 2.06981 2.07066 1.68752 2.18377 2.09163 2.05019 2.14137 2.20085 1.97561 2.10672 2.07220 2.10650 2.10449 2.09521 2.07973 2.10825 2.09579 2.07005 2.11734 2.09154 2.08288 2.10877 2.16756 1.93278 2.18284 2.14753 2.05007 2.08558 2.11319 2.06669 2.10331 2.09347 2.08768 2.10203 2.09475 2.09277 2.09567 2.09815 2.09116 2.09387 2.09452 2.09448 2.09419 -0.02674 3.11738 0.00363 -3.13860 0.00179 -3.13933 -0.00007 3.14114 -3.14101 0.00020 -0.00007 3.14146 3.14083 -0.00082 3.14036 -0.00076 -0.00056 3.14151 3.14093 -0.00014 0.00002 -3.14105 3.14135 0.00042 -0.00084 3.14142 0.00113 -3.14046 -3.14099 0.00061 0.00053 -3.14005 3.14144 0.00087 0.00021 3.14155 -3.14099 0.00035 0.00007 -3.14155 -3.14145 0.00011 -3.14045 0.00114 -0.00144 3.14014 3.13975 -0.00287 0.00060 3.14117 -0.00021 3.14144 -3.14155 0.00009 0.00007 -3.14158 -3.14150 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000017 0.003232 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.992639e-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 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 11 26 5 10 10 8 9 10 6 7 12 17 13 18 14 19 15 20 12 13 21 22 16 23 16 24 25 1.8351 1.3836 1.4262 1.4098 1.2537 1.4204 1.4199 1.4905 1.4146 1.4139 1.413 1.0898 1.4069 1.0939 1.4091 1.095 1.4106 1.093 1.4133 1.4178 1.0961 1.0948 1.4156 1.0952 1.4154 1.0953 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 5 8 8 9 2 2 6 5 5 12 5 5 13 4 4 14 4 4 15 2 2 3 1 1 12 6 6 11 7 7 11 8 8 16 9 9 16 14 14 15 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 10 9 10 10 6 7 7 12 17 17 13 18 18 14 19 19 15 20 20 3 4 4 12 13 13 11 21 21 11 22 22 16 23 23 16 24 24 15 25 25 96.69 125.1317 119.8414 117.4679 122.6906 126.0886 113.197 120.7144 118.7254 120.6852 120.5894 120.04 119.1589 120.8011 120.08 118.607 121.3129 119.8374 119.3423 120.8203 124.2022 110.7454 125.0525 123.0446 117.4596 119.4957 121.0753 118.415 120.5097 119.9492 119.6144 120.4364 120.0202 119.9069 120.0729 120.2141 119.8152 119.9708 120.0068 120.0042 119.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 10 10 5 5 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 2 2 6 6 5 5 17 17 5 5 18 18 4 4 19 19 4 4 20 20 1 1 13 13 1 1 12 12 8 8 23 23 9 9 24 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 11 11 5 5 10 10 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 12 13 6 7 3 4 14 19 14 19 15 20 15 20 2 3 2 3 12 17 12 17 13 18 13 18 11 21 11 21 11 22 11 22 16 23 16 23 16 24 16 24 6 21 6 21 7 22 7 22 15 25 15 25 14 25 14 -1.584 178.5552 0.3374 -179.7158 0.0724 -179.8971 -0.0046 179.9792 -179.9716 0.0122 0.001 179.9978 179.9662 -0.037 179.8831 -0.0861 -0.0829 179.948 179.9423 -0.0492 -0.0008 -179.9923 180.006 0.0411 -0.0441 179.991 0.0648 -179.9418 -179.9437 0.0497 0.0255 -179.9086 179.9898 0.0557 0.0101 179.9945 -179.9732 0.0111 -0.0029 -180.0043 -179.9997 -0.001 -179.9413 0.0654 -0.0833 179.9234 179.9032 -0.1632 0.0372 179.9708 -0.0121 179.9947 -179.9964 0.0104 0.0085 -179.9983 -179.9902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.2028999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,4,5,11,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s4;s4;s2s3s4;s1;s6s11;s7s11;s8;s9;s14s15;s6;s7;s8;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.896721 0.000000 6.812096 2.282037 0.000000 8.192858 2.338518 2.424512 0.000000 4.510117 1.397563 2.828022 3.687224 0.000000 4.059433 2.484164 2.767164 4.437123 1.395793 0.000000 3.998020 2.323364 4.193596 4.618776 1.407495 2.458523 0.000000 9.351231 3.640130 2.904700 1.405755 4.904279 5.425434 5.950729 0.000000 8.475240 2.676299 3.660853 1.403104 4.052184 5.112161 4.599016 2.436736 0.000000 6.881809 1.396238 1.204513 1.480794 2.466454 2.997666 3.650994 2.470170 2.522528 0.000000 1.757065 4.144939 5.137927 6.435814 2.754456 2.419019 2.414890 7.602988 6.748610 5.134430 0.000000 2.767481 3.722162 4.123045 5.812293 2.398518 1.399703 2.814936 6.823612 6.392219 4.388454 1.394880 0.000000 2.689995 3.614861 5.179028 5.946468 2.405405 2.822458 1.392127 7.240204 5.988138 4.851233 1.402737 2.439067 0.000000 10.599729 4.759000 4.297853 2.421828 6.102983 6.749189 7.014372 1.395704 2.804985 3.757906 8.843555 8.144365 8.358356 0.000000 9.839522 4.072863 4.839686 2.420327 5.445355 6.501803 5.916455 2.803846 1.396904 3.792882 8.124523 7.788761 7.305787 2.427462 0.000000 10.817605 4.929872 5.093393 2.791601 6.327017 7.207635 6.999069 2.421368 2.422264 4.271691 9.071490 8.565069 8.386103 1.399885 1.399101 0.000000 4.937003 2.784176 2.118225 4.224511 2.174589 1.093448 3.449946 4.975129 5.156598 2.756147 3.413593 2.170231 3.915880 6.351308 6.494654 7.002118 0.000000 4.860201 2.495730 4.670089 4.525405 2.166291 3.433682 1.088019 5.913693 4.185974 3.879862 3.413830 3.902619 2.170290 6.811390 5.386945 6.588763 4.334559 0.000000 9.371263 4.015316 2.605720 2.166600 5.099856 5.343863 6.299957 1.093638 3.424099 2.659220 7.660252 6.719783 7.492266 2.168371 3.897432 3.417397 4.701052 6.436115 0.000000 7.756594 2.310756 3.951002 2.164760 3.534637 4.767382 3.797245 3.424764 1.093366 2.747221 6.079885 5.922489 5.175518 3.898314 2.168682 3.417384 5.038462 3.239244 4.321759 0.000000 2.953855 4.621375 4.580450 6.542504 3.384544 2.149139 3.904918 7.420453 7.259436 5.076031 2.170674 1.089995 3.431199 8.782734 8.648533 9.326167 2.480919 4.992533 7.172943 6.877134 0.000000 2.811710 4.476026 6.207175 6.763237 3.399518 3.914250 2.153156 8.101553 6.629282 5.784879 2.173939 3.428278 1.091802 9.143531 7.874751 9.043407 5.007675 2.503612 8.433099 5.716646 4.334892 0.000000 11.506111 5.738107 4.971390 3.410613 7.043248 7.574737 8.022740 2.156801 3.894522 4.626032 9.756169 8.972984 9.345873 1.089542 3.414152 2.162129 7.068614 7.865646 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09324 -18.81601 -18.76906 -10.03702 -9.97115 -9.94294 -9.92968 -9.92024 -9.91858 -9.91851 -9.91687 -9.91681 -9.91618 -9.91570 -9.91509 -9.91003 -7.69823 -5.72155 -5.71545 -5.70688 -1.04104 -0.96713 -0.80751 -0.79973 -0.74401 -0.71198 -0.69665 -0.69362 -0.66371 -0.60444 -0.57843 -0.56634 -0.55177 -0.52118 -0.49593 -0.45417 -0.44742 -0.44439 -0.42709 -0.41689 -0.41144 -0.40312 -0.39828 -0.39095 -0.38844 -0.36320 -0.35855 -0.33926 -0.33596 -0.32700 -0.32088 -0.31492 -0.30954 -0.29895 -0.25553 -0.24426 -0.24261 -0.24150 -0.23698 -0.18789 -0.08980 -0.04835 -0.04720 -0.03171 0.00164 0.00793 0.04389 0.07560 0.09482 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74099 1.22744 0.97646 1.00897 1.07149 0.89015 1.79237 1.81001 1.79634 0.21169 0.20957 0.21057 0.62630 0.84411 0.68590 0.36165 0.96029 0.55641 1.13225 0.85940 0.94093 0.88866 1.02049 1.23113 1.21777 0.19598 0.44914 0.37305 1.13242 0.85923 0.97109 0.83852 1.29360 1.03932 1.08777 0.39894 0.34405 0.24542 1.17431 0.81387 0.75507 0.45283 0.89395 0.83299 0.90515 -0.05596 0.13355 -0.11829 1.17439 0.81403 0.77369 0.28166 0.73982 0.85722 0.96297 -0.07687 0.18632 -0.10276 1.17432 0.81408 0.75282 0.52519 0.92732 0.78197 0.93313 -0.00420 0.23063 0.16855 1.17434 0.81405 0.75275 0.54240 0.93158 0.78421 0.91814 0.08033 0.23295 0.17437 1.17437 0.81400 0.75520 0.54812 0.92522 0.78622 0.90826 0.03229 0.21090 0.18946 1.17438 0.81397 0.75588 0.55466 0.95093 0.78111 0.88580 0.08478 0.19733 0.12833 1.17453 0.81380 0.80603 0.20156 0.90294 0.76420 0.82260 0.08567 0.15450 0.12057 1.17433 0.81401 0.74727 0.62995 0.85729 0.82419 0.94306 -0.06762 0.24562 0.06284 1.17433 0.81406 0.74881 0.51524 0.92426 0.79814 0.91400 0.00703 0.22265 0.06965 1.17433 0.81411 0.75226 0.50521 0.92232 0.79391 0.91935 -0.00554 0.22057 0.09682 1.17438 0.81413 0.75598 0.51394 0.93701 0.79545 0.89144 0.07230 0.19734 0.07340 1.17438 0.81411 0.75591 0.50896 0.92059 0.79847 0.90445 -0.04375 0.21835 0.17086 1.17442 0.81412 0.76010 0.51315 0.94657 0.78054 0.88344 0.13752 0.17547 0.03946 0.50399 0.19179 0.51419 0.22568 0.51215 0.22115 0.51205 0.21760 0.51751 0.24894 0.51539 0.23643 0.51801 0.24421 0.51807 0.24571 0.51780 0.24558 0.50959 0.37487 -1.6777 0.4093 0.5352 1.8080 -83.8904 -104.4445 -93.3572 -2.0036 -8.6600 3.9147 10.0069 -10.5471 0.5402 -2.0036 -8.6600 3.9147 -212.8914 -26.8742 21.1397 -52.3840 -26.1712 -48.6982 -33.1138 1.0888 4.9467 -4.9732 -7158.9401 -243.0982 -651.6532 -233.2546 -397.1495 -168.3592 -122.2234 -48.2024 -95.3602 -1427.3948 -1266.0051 -151.0386 50.2855 -10.6993 -50.5210 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 0 220.2028999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,4,5,11,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s4;s4;s2s3s4;s1;s6s11;s7s11;s8;s9;s14s15;s6;s7;s8;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072653 0.000000 7.057444 2.355141 0.000000 8.414377 2.387056 2.437236 0.000000 4.656503 1.426179 2.938146 3.763557 0.000000 4.175440 2.532193 2.882225 4.528920 1.414643 0.000000 4.111819 2.370998 4.321687 4.722093 1.413894 2.458354 0.000000 9.567122 3.694042 2.875270 1.420366 4.981516 5.506615 6.062568 0.000000 8.741205 2.759563 3.714780 1.419877 4.165750 5.246469 4.741333 2.457756 0.000000 7.079317 1.409838 1.253746 1.490534 2.517093 3.070779 3.718052 2.488406 2.554185 0.000000 1.835148 4.242087 5.310874 6.579269 2.822484 2.460723 2.445604 7.742920 6.934049 5.254552 0.000000 2.862432 3.785076 4.254192 5.918575 2.432897 1.412958 2.815985 6.919572 6.542584 4.476141 1.413253 0.000000 2.788797 3.684679 5.333144 6.067608 2.443356 2.840726 1.406878 7.367141 6.147506 4.942897 1.417778 2.445493 0.000000 10.844146 4.838346 4.283800 2.451416 6.205960 6.854021 7.158378 1.409137 2.833199 3.792168 9.010746 8.264217 8.515862 0.000000 10.125394 4.170111 4.885360 2.449225 5.574073 6.647578 6.083052 2.828477 1.410561 3.834876 8.328167 7.952456 7.488770 2.451820 0.000000 11.097166 5.029865 5.115522 2.829289 6.455086 7.344680 7.169089 2.446575 2.449979 4.318754 9.270390 8.718904 8.570933 1.415634 1.415387 0.000000 5.042057 2.819114 2.206000 4.305849 2.182325 1.089844 3.447707 5.041653 5.279343 2.821030 3.448263 2.179787 3.930571 6.439191 6.626701 7.123333 0.000000 4.968454 2.533727 4.797065 4.630212 2.168627 3.441107 1.093918 6.038362 4.323172 3.941494 3.443150 3.909763 2.179929 6.971949 5.556779 6.770540 4.341093 0.000000 9.542383 4.037057 2.527567 2.169258 5.140315 5.381503 6.374657 1.094960 3.440566 2.656813 7.758359 6.772417 7.581502 2.188238 3.923200 3.447866 4.722700 6.528422 0.000000 8.039103 2.396944 4.028710 2.175218 3.658325 4.916796 3.948488 3.443953 1.092973 2.776939 6.280691 6.090868 5.345488 3.926105 2.182670 3.445366 5.174141 3.374135 4.334215 0.000000 3.029228 4.683095 4.694523 6.643225 3.419890 2.161462 3.912031 7.504429 7.407923 5.160391 2.184416 1.096122 3.444191 8.888908 8.808314 9.470686 2.489290 5.005730 7.210896 7.047225 0.000000 2.900534 4.538972 6.362120 6.879875 3.433176 3.935514 2.167996 8.229869 6.779750 5.871377 2.186629 3.441768 1.094814 9.304006 8.053375 9.228586 5.025357 2.508073 8.526906 5.873044 4.356611 0.000000 11.740412 5.815851 4.941967 3.443677 7.141833 7.668965 8.165256 2.173482 3.928384 4.661240 9.915183 9.081301 9.500409 1.095186 3.444543 2.181112 7.143824 8.030002 2.524291 5.021289 9.626221 10.323323 0.000000 10.541962 4.812268 5.849761 3.441675 6.149669 7.340903 6.436709 3.923776 2.173871 4.723892 8.794451 8.574754 7.817967 3.443995 1.095302 2.179888 7.443087 5.748454 5.018494 2.515157 9.495330 8.251501 4.349190 0.000000 12.153791 6.098313 6.189179 3.925040 7.524487 8.437558 8.182917 3.438882 3.441612 5.414405 10.332249 9.807803 9.588916 2.180843 2.180456 1.095752 8.216754 7.719085 4.355973 4.351086 10.565966 10.203510 2.512380 2.510246 0.000000 1.383610 6.459933 6.982650 8.677363 5.044540 4.186023 4.868412 9.692031 9.210253 7.247343 2.423581 2.773678 3.735052 11.037188 10.618350 11.457956 4.814171 5.856038 9.509944 8.639014 2.412937 4.116623 11.850849 11.152878 12.540555 0.000000 1.9404896 0.1677897 0.1544363 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= 177 177 177 177 177 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 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= 7260 NPrTT= 36950 LenC2= 6225 LenP2D= 20519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1048.68647227661 -1048.67980442357 0.006667853034 -1048.84780060439 -0.167996180818 -1048.85036306595 -0.002562461558 -1048.94199478070 -0.091631714750 -1048.95200504115 -0.010010260456 -1048.95277802970 -0.000772988549 -1048.95292516755 -0.000147137846 -1048.95293173883 -0.000006571282 -1048.95296090443 -0.000029165601 -1048.95296082683 0.000000077604 -1048.95296105475 -0.000000227918 -1048.95296112802 -0.000000073276 -1048.95296114023 -0.000000012212 -1048.95296114062 -0.000000000390 -1048.95296114063 -0.000000000004 -1048.95296114063 0.000000000003 -1048.95296114 17 1.045575828321e+03 -4.564290186701e+03 1.419282960265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60076914e-01 1.61019093e-01 2.10566730e-01 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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034027320 0.007132252 0.019313452 -0.007040548 0.004561366 0.009592923 0.010786790 -0.031236981 -0.065998008 0.005573416 -0.003902279 -0.008189180 -0.004765173 0.002353566 0.009571975 -0.000272220 -0.003545282 -0.014942671 0.001666810 -0.000156949 -0.001812315 0.000682590 -0.004255519 -0.008613941 0.006657802 0.005275771 0.009546094 -0.017885969 0.025352913 0.054924770 -0.003697231 -0.001345473 -0.003283890 -0.004054039 -0.001659000 -0.005830298 -0.001438032 0.002700559 0.010321442 -0.007151371 -0.004003109 -0.006732797 -0.000546030 0.004572938 0.008531221 -0.011990884 0.001118923 0.003282440 0.002134513 0.000913441 0.003443156 -0.002467454 0.000557236 0.002173440 0.001670233 -0.000214466 -0.000654055 -0.000467807 -0.000488267 -0.000981330 0.002556408 -0.000594648 -0.002755627 0.001945907 0.000377812 0.001293575 -0.002978718 -0.001329066 -0.002105546 -0.000870376 0.001809879 0.003391601 -0.003406009 0.000376790 0.001032576 0.001330071 -0.004372405 -0.014519008 0.065998008 0.012804528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.96493631326 -1048.96498549924 -0.000049185973 -1048.96498559428 -0.000000095048 -1048.96498563104 -0.000000036759 -1048.96498578870 -0.000000157654 -1048.96498579419 -0.000000005490 -1048.96498579425 -0.000000000065 -1048.96498579426 -0.000000000002 -1048.96498579429 -0.000000000037 -1048.96498579 9 1.044659571169e+03 -4.525869133978e+03 1.400606599170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.00349 0.23046 0.16884 1.17436 0.81408 0.75206 0.55191 0.92295 0.79315 0.90604 0.07830 0.23007 0.17630 1.17441 0.81402 0.75596 0.55862 0.91751 0.76195 0.92348 0.02656 0.21344 0.18405 1.17441 0.81400 0.75585 0.56350 0.94394 0.76060 0.89774 0.08838 0.20926 0.12199 1.17462 0.81384 0.80469 0.24569 0.88348 0.74895 0.81177 0.08683 0.16012 0.11156 1.17444 0.81404 0.74340 0.65591 0.82675 0.81997 0.92001 -0.04107 0.23097 0.07064 1.17437 0.81409 0.74997 0.52925 0.91444 0.80043 0.90132 -0.01544 0.21463 0.08553 1.17437 0.81414 0.75326 0.51762 0.91217 0.79865 0.90694 -0.01014 0.21639 0.10608 1.17441 0.81415 0.75586 0.52499 0.93020 0.77655 0.90001 0.06848 0.21644 0.06000 1.17441 0.81414 0.75592 0.51959 0.91221 0.77896 0.91468 -0.03962 0.22915 0.15647 1.17445 0.81415 0.76013 0.52658 0.94152 0.75950 0.89064 0.13487 0.20069 0.01950 0.50532 0.18745 0.51164 0.23353 0.51043 0.22003 0.51245 0.22189 0.51452 0.25753 0.51378 0.24050 0.51513 0.25001 0.51520 0.25224 0.51519 0.25066 0.49467 0.38881 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 C C C C C C C C C C C C C H H H H H H H H H H -0.003186 -0.311089 -0.242978 0.217106 0.388387 -0.304659 -0.399225 -0.330003 -0.329644 0.158449 -0.215051 -0.168601 -0.189487 -0.221088 -0.215920 -0.222032 0.307229 0.254821 0.269540 0.265659 0.227955 0.245720 0.234868 0.232560 0.234151 0.116520 0.00000 -6.55529863e-01 1.03423295e-01 3.33714868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6662 0.2629 0.8482 1.8881 -83.2276 -104.8707 -93.9436 -2.8596 -8.3352 4.9136 10.7863 -10.8567 0.0704 -2.8596 -8.3352 4.9136 -228.5428 -29.7468 24.1240 -49.2844 -31.3285 -45.7101 -38.4673 -0.2566 5.4466 2.0834 -7520.5886 -239.4328 -672.5602 -286.9004 -376.6407 -182.7148 -123.9143 -45.8139 -92.2168 -1504.6184 -1318.1659 -151.5488 67.7749 -4.2051 -54.7171 0 -1048.9649858 3.76E-9 3.667E-5 8.019376,-8.0717258,0.0523498,-2.126022,-6.1970219,3.6531742 C01 [X(C13H10O2S1)] -0.6555299 0.1034233 0.3337149 @ 0.000051401 0.000000668 0.000003307 0.000124905 0.000040577 0.000133165 0.000017752 0.000016273 0.000026831 0.000062207 0.000005417 -0.000000506 -0.000052048 -0.000005138 -0.000022390 0.000012835 -0.000003213 0.000015136 0.000014209 0.000000339 -0.000027110 -0.000026055 -0.000006665 0.000000659 -0.000016423 0.000004313 0.000011234 -0.000166060 -0.000053238 -0.000133288 -0.000080893 -0.000004935 -0.000007749 0.000012610 -0.000000445 0.000014628 0.000001307 -0.000004832 0.000005284 0.000011211 0.000006655 0.000004439 0.000006850 -0.000005044 -0.000012214 0.000007811 -0.000006004 -0.000000207 0.000011671 0.000011110 -0.000007860 0.000004401 -0.000000360 0.000006378 0.000003076 0.000006066 0.000000939 0.000002134 -0.000006680 -0.000001724 -0.000003211 0.000004428 -0.000003550 -0.000002289 -0.000001415 -0.000001011 0.000000969 0.000000865 0.000001933 0.000000248 -0.000002750 -0.000000498 0.000002498 -0.000000728 0.000001215 -0.000001116 0.000004738 -0.000007042 220.2028999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,4,5,11,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s4;s4;s2s3s4;s1;s6s11;s7s11;s8;s9;s14s15;s6;s7;s8;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000236662 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2028999999999 0 1 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,4,5,11,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s4;s4;s2s3s4;s1;s6s11;s7s11;s8;s9;s14s15;s6;s7;s8;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19306.inp" -scrdir="/scratch/" chk=000236662-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 000236662 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000162 0.000047 0.038438 0.008203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.851992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.6379903879 188 436 188 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 0 220.2028999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,4,5,11,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s4;s4;s2s3s4;s1;s6s11;s7s11;s8;s9;s14s15;s6;s7;s8;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072653 0.000000 7.057445 2.355141 0.000000 8.414378 2.387057 2.437235 0.000000 4.656504 1.426179 2.938146 3.763557 0.000000 4.175441 2.532192 2.882225 4.528919 1.414642 0.000000 4.111819 2.370998 4.321687 4.722093 1.413894 2.458354 0.000000 9.567123 3.694043 2.875270 1.420366 4.981516 5.506615 6.062568 0.000000 8.741205 2.759563 3.714780 1.419877 4.165749 5.246468 4.741333 2.457756 0.000000 7.079317 1.409839 1.253746 1.490533 2.517093 3.070779 3.718052 2.488407 2.554184 0.000000 1.835148 4.242087 5.310875 6.579269 2.822484 2.460724 2.445603 7.742920 6.934049 5.254553 0.000000 2.862432 3.785076 4.254192 5.918575 2.432897 1.412958 2.815984 6.919572 6.542584 4.476141 1.413254 0.000000 2.788798 3.684678 5.333144 6.067608 2.443356 2.840726 1.406878 7.367142 6.147505 4.942897 1.417778 2.445492 0.000000 10.844147 4.838347 4.283799 2.451416 6.205960 6.854020 7.158378 1.409137 2.833199 3.792168 9.010746 8.264217 8.515862 0.000000 10.125394 4.170111 4.885359 2.449225 5.574073 6.647577 6.083051 2.828477 1.410561 3.834876 8.328166 7.952455 7.488770 2.451821 0.000000 11.097166 5.029865 5.115522 2.829289 6.455086 7.344679 7.169089 2.446574 2.449980 4.318754 9.270390 8.718904 8.570933 1.415634 1.415387 0.000000 5.042058 2.819114 2.206001 4.305849 2.182325 1.089844 3.447706 5.041654 5.279343 2.821031 3.448263 2.179787 3.930570 6.439192 6.626701 7.123334 0.000000 4.968455 2.533727 4.797066 4.630212 2.168628 3.441107 1.093918 6.038363 4.323172 3.941494 3.443151 3.909763 2.179930 6.971949 5.556779 6.770540 4.341094 0.000000 9.542384 4.037058 2.527567 2.169258 5.140315 5.381502 6.374656 1.094961 3.440567 2.656813 7.758359 6.772417 7.581502 2.188238 3.923200 3.447866 4.722700 6.528422 0.000000 8.039103 2.396945 4.028710 2.175218 3.658325 4.916796 3.948488 3.443953 1.092972 2.776940 6.280692 6.090868 5.345488 3.926105 2.182669 3.445366 5.174142 3.374136 4.334215 0.000000 3.029228 4.683095 4.694523 6.643224 3.419890 2.161462 3.912031 7.504429 7.407922 5.160391 2.184416 1.096122 3.444190 8.888908 8.808314 9.470685 2.489289 5.005730 7.210895 7.047225 0.000000 2.900534 4.538972 6.362120 6.879875 3.433177 3.935514 2.167996 8.229869 6.779749 5.871377 2.186628 3.441768 1.094814 9.304006 8.053375 9.228586 5.025357 2.508073 8.526905 5.873044 4.356610 0.000000 11.740412 5.815852 4.941966 3.443677 7.141833 7.668965 8.165256 2.173482 3.928385 4.661239 9.915183 9.081301 9.500409 1.095186 3.444543 2.181112 7.143824 8.030003 2.524292 5.021288 9.626220 10.323323 0.000000 10.541963 4.812268 5.849760 3.441675 6.149669 7.340903 6.436709 3.923776 2.173871 4.723892 8.794451 8.574754 7.817967 3.443996 1.095302 2.179888 7.443087 5.748454 5.018494 2.515156 9.495330 8.251501 4.349190 0.000000 12.153792 6.098313 6.189179 3.925041 7.524487 8.437558 8.182918 3.438882 3.441612 5.414405 10.332249 9.807803 9.588916 2.180843 2.180456 1.095752 8.216755 7.719085 4.355974 4.351086 10.565966 10.203510 2.512380 2.510246 0.000000 1.383610 6.459933 6.982650 8.677362 5.044540 4.186024 4.868412 9.692031 9.210252 7.247343 2.423581 2.773678 3.735051 11.037188 10.618350 11.457955 4.814171 5.856038 9.509944 8.639014 2.412937 4.116623 11.850849 11.152878 12.540555 0.000000 C13H10O2S 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 0 220.2028999999999 AuxInfo=1/0/N:16,14,15,8,9,6,7,12,13,4,5,11,10,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s5;s5;s4;s4;s2s3s4;s1;s6s11;s7s11;s8;s9;s14s15;s6;s7;s8;s9;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9404899 0.1677897 0.1544363 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= 7260 NPrTT= 36950 LenC2= 6225 LenP2D= 20519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.52D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 176 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1048.70482415251 -1048.63878287470 0.066041277807 -1048.84096417499 -0.202181300285 -1048.84937177592 -0.008407600929 -1048.95425685119 -0.104885075269 -1048.96375957764 -0.009502726456 -1048.96483946030 -0.001079882659 -1048.96502223427 -0.000182773971 -1048.96503195844 -0.000009724171 -1048.96495563133 0.000076327109 -1048.96495543577 0.000000195567 -1048.96495590344 -0.000000467668 -1048.96495599306 -0.000000089625 -1048.96495602961 -0.000000036544 -1048.96495603311 -0.000000003501 -1048.96495603338 -0.000000000272 -1048.96495603339 -0.000000000017 -1048.96495603340 -0.000000000005 -1048.96495603 18 1.044659651129e+03 -4.525869221408e+03 1.400606623857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207710. 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= 17766 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= 9.48D-15 1.23D-09 XBig12= 7.11D+02 1.57D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.25D+02 2.64D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 7.15D-01 1.66D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 7.82D-04 3.82D-03. 67 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 1.23D-07 3.34D-05. 17 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 1.01D-11 2.80D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 1.60D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.103 -3.105 160.778 -0.063 0.096 59.885 506.629 -1.956 376.673 -0.074 0.269 86.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.500S 2017-12-15T22:44:06.000+01:00 -88.09992 -18.82493 -18.76906 -10.04221 -9.97953 -9.95242 -9.93573 -9.92538 -9.92364 -9.92285 -9.92270 -9.92208 -9.92187 -9.92144 -9.92142 -9.91712 -7.70227 -5.72564 -5.72039 -5.71089 -1.02168 -0.94904 -0.79998 -0.79289 -0.73400 -0.70693 -0.69374 -0.69064 -0.66250 -0.60509 -0.57508 -0.56450 -0.55108 -0.52138 -0.49244 -0.45122 -0.44404 -0.44156 -0.41642 -0.41625 -0.41109 -0.40145 -0.39660 -0.39061 -0.38833 -0.36191 -0.35599 -0.33734 -0.33463 -0.32708 -0.31829 -0.31149 -0.30903 -0.30399 -0.25377 -0.24317 -0.24179 -0.24057 -0.23661 -0.19399 -0.09690 -0.05187 -0.05140 -0.03919 -0.01472 -0.00184 0.02195 0.05642 0.08883 0.09301 0.09950 0.11257 0.11978 0.12775 0.13214 0.13911 0.14481 0.16047 0.16318 0.17155 0.18891 0.19995 0.20545 0.22563 0.23475 0.24076 0.25070 0.25875 0.26838 0.27270 0.27939 0.28793 0.29267 0.31954 0.32284 0.32356 0.33340 0.33852 0.34087 0.34380 0.35066 0.35779 0.36254 0.36692 0.37676 0.38042 0.38796 0.38947 0.39462 0.40010 0.40753 0.40854 0.41394 0.41930 0.42500 0.44283 0.45120 0.45510 0.46037 0.48018 0.48566 0.49040 0.52363 0.55321 0.55473 0.57805 0.58218 0.60307 0.60508 0.61294 0.62113 0.64780 0.65377 0.67765 0.69253 0.71039 0.72226 0.74867 0.77047 0.79881 0.81523 0.85618 0.87176 0.87847 0.89927 0.91731 0.93574 0.95062 0.95950 0.96719 0.97368 1.01279 1.02749 1.04541 1.05255 1.09501 1.10955 1.16863 1.18061 1.22092 1.24491 1.28085 1.30707 1.37474 1.44321 1.47652 1.68002 1.74469 5.08506 5.12993 5.17673 7.37815 22.25080 22.29218 22.46866 22.52019 22.54081 22.55740 22.57505 22.61456 22.65077 22.66549 22.68138 22.75767 22.76391 41.51079 41.54662 191.62259 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 C C C C C C C C C C C C C H H H H H H H H H H -0.003208 -0.311097 -0.243047 0.217178 0.388420 -0.304749 -0.399148 -0.330022 -0.329684 0.158553 -0.215066 -0.168601 -0.189498 -0.221090 -0.215936 -0.222011 0.307205 0.254804 0.269537 0.265665 0.227945 0.245723 0.234865 0.232576 0.234144 0.116543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C C C C C C C C C 0.113335 -0.311097 -0.243047 0.217178 0.388420 0.002456 -0.144344 -0.060485 -0.064019 0.158553 -0.215066 0.059344 0.056225 0.013775 0.016640 0.012133 0.00000 6.46411798e-01 -3.66040942e-01 6.48251381e-03 3.08103285e+02 -3.10547462e+00 1.60777514e+02 -6.26031218e-02 9.56710134e-02 5.98851777e+01 -8.5709 -1.0432 -0.0018 -0.0016 -0.0011 7.1897 24.3486 32.4244 62.6313 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 24.0962 32.4162 62.6294 69.8791 122.1871 144.0003 173.0289 181.5772 226.0392 289.8935 335.2895 345.0548 402.8758 404.4572 407.4180 440.1460 464.9801 502.4740 612.8903 614.4256 627.2425 670.7243 681.3686 699.3831 704.2512 768.8569 793.8611 818.8591 823.5579 827.8968 863.8521 880.9912 951.2336 955.5785 965.9207 990.2813 996.2575 997.9053 1009.6628 1012.4410 1037.6784 1083.7948 1087.2650 1116.5810 1156.2956 1174.7112 1181.2916 1201.8087 1237.1498 1296.3020 1314.4055 1363.9585 1390.3537 1406.1677 1437.9309 1468.3675 1476.6411 1575.8144 1583.6225 1601.3467 1610.7224 1623.9391 2452.1738 3131.7493 3132.8707 3144.1151 3146.7271 3156.8348 3168.6295 3171.6224 3182.3843 3211.1661 3.9130 7.1238 7.4228 6.4192 5.1810 1.1879 6.9395 4.8297 8.2434 5.5987 6.6308 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