Gaussian 09 GINC-KIMIK2035 CBGUSER 000227268 EM64L-G09RevD.01 8-Jan-2018 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 216.1728999999999 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,7,8,10,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s7;s4s6s7;s8;s8;s11;s12;s13s14;s7;s5;s9;s9;s9;s11;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27604.inp" -scrdir="/scratch/" chk=000227268.chk nprocshared=4 mem=7500MB #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 000227268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 2 3 5 8 10 7 17 10 26 27 9 10 16 11 12 18 19 20 13 21 14 22 15 23 15 24 25 1.4504 1.4504 1.72 1.7677 1.2288 1.4395 1.0271 1.3787 1.015 1.0146 1.5205 1.521 1.0931 1.3841 1.3842 1.0952 1.0953 1.096 1.3949 1.0855 1.3949 1.0854 1.3947 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 5 1 1 7 10 10 26 5 5 5 9 9 10 1 1 11 7 7 7 18 18 19 4 4 6 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 8 5 8 8 7 17 17 26 27 27 9 10 16 10 16 16 11 12 12 18 19 20 19 20 20 6 7 7 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 120.2046 108.6791 107.964 110.043 106.9457 101.3182 121.0884 119.2541 118.1031 122.6196 120.8244 116.5529 111.0845 108.2328 110.7831 111.0074 106.5409 109.19 119.2247 119.2191 121.5562 111.0374 110.9094 111.2058 108.3205 107.5292 107.6898 123.3955 123.7312 112.8403 119.2273 121.8824 118.8881 119.2112 122.0709 118.7169 119.9947 120.0202 119.985 120.0056 120.0093 119.9851 120.005 120.0005 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 8 8 2 2 3 3 5 5 1 1 1 17 17 17 26 26 27 27 5 5 5 10 10 10 16 16 16 5 5 9 9 16 16 1 1 12 12 1 1 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 17 7 17 7 17 11 12 11 12 11 12 9 10 16 9 10 16 4 7 4 7 18 19 20 18 19 20 18 19 20 4 6 4 6 4 6 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 -53.5519 140.9348 172.9259 7.4126 60.007 -105.5063 -155.9111 24.1046 -25.2437 154.7719 89.9939 -89.9905 120.337 -117.5542 2.1278 -73.988 48.1209 167.8028 179.5493 1.5704 -1.1119 -179.0907 179.8693 -59.6357 60.1755 59.3878 179.8828 -60.3061 -59.386 61.1091 -179.0798 -33.9961 143.9749 88.1599 -93.8691 -154.6745 23.2965 -179.972 -0.5114 0.012 179.4726 179.9774 -0.3772 -0.0066 179.6388 -0.0134 179.8585 -179.4903 0.3816 0.0026 179.9557 -179.6547 0.2983 0.0097 179.98 -179.8622 0.1081 -0.0043 -179.9746 -179.9574 0.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6557 LenP2D= 21645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.16D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00417 0.00468 0.00581 0.00979 0.01735 0.01797 0.01938 0.02138 0.02156 0.02159 0.02171 0.02184 0.02254 0.02269 0.02409 0.02451 0.04473 0.05106 0.05715 0.05804 0.05979 0.06599 0.08759 0.10527 0.11113 0.11735 0.13573 0.15568 0.15813 0.15910 0.15981 0.16004 0.16010 0.16018 0.16078 0.16126 0.16234 0.18439 0.18862 0.19603 0.20424 0.21980 0.22004 0.23116 0.25069 0.25530 0.26037 0.27451 0.30352 0.32386 0.34182 0.34220 0.34273 0.34779 0.35239 0.35272 0.35296 0.35357 0.35435 0.37578 0.42575 0.42966 0.43462 0.45177 0.45255 0.46503 0.46789 0.47322 0.48640 0.49033 0.52622 0.54816 0.91600 0.93394 RFO step: Lambda=-2.92624798D-07. 1 2 3 0.00220882 0.00000198 0.00000000 0.00000215 0.00000195 0.00000195 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 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.09399 3.06155 3.60324 3.58302 2.40429 2.80973 1.97736 2.59372 1.92535 1.92841 2.92912 2.93452 2.08688 2.65223 2.65628 2.08775 2.08222 2.08648 2.67281 2.06940 2.67341 2.07034 2.67402 2.06893 2.67517 2.06883 2.07006 2.07522 1.87555 1.93388 1.88942 1.88425 1.78259 1.92494 1.82153 1.88822 2.11853 2.07180 2.06939 1.86970 1.93635 1.89310 1.91925 1.91670 1.92769 2.03772 2.07201 2.17296 1.93013 1.90895 1.93124 1.90646 1.89071 1.89583 2.14753 2.09962 2.03418 2.04846 2.09769 2.13702 2.04299 2.11787 2.12225 2.09592 2.08831 2.09896 2.10013 2.08391 2.09915 2.10590 2.08860 2.08869 0.28310 -1.74130 -1.97862 2.28016 2.31894 0.29453 -2.33527 0.77412 -0.03479 3.07460 1.95466 -1.21914 2.87453 -1.31368 0.80656 -1.42644 0.66854 2.78877 2.96484 -0.24203 0.05764 3.13396 -3.10450 -1.00422 1.08360 1.07281 -3.11010 -1.02227 -1.05191 1.04837 3.13620 -0.51853 2.68643 1.54668 -1.53155 -2.61835 0.58661 3.11130 -0.02427 0.00398 -3.13159 -3.11328 0.04189 -0.00658 -3.13460 -0.00027 -3.14107 3.13515 -0.00565 0.00551 -3.13510 3.13349 -0.00711 -0.00049 -3.14123 3.14030 -0.00044 -0.00224 3.13850 3.13836 -0.00409 0.00020 -0.00012 0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00006 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00004 0.00003 -0.00009 -0.00003 0.00002 0.00002 -0.00014 0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00002 0.00004 0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00006 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00019 0.00011 0.00059 0.00003 -0.00002 0.00003 0.00009 -0.00011 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00015 0.00022 -0.00024 -0.00006 0.00009 -0.00022 -0.00083 -0.00035 -0.00019 -0.00005 0.00000 0.00002 0.00015 -0.00037 0.00010 0.00023 -0.00006 -0.00005 0.00005 -0.00003 -0.00003 0.00004 -0.00005 -0.00015 0.00004 0.00003 0.00009 0.00002 -0.00007 0.00008 0.00001 0.00001 -0.00002 0.00003 0.00008 -0.00011 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00188 0.00266 0.00158 0.00236 0.00160 0.00238 -0.00061 -0.00071 -0.00052 -0.00062 -0.00066 -0.00076 0.00077 0.00093 0.00070 -0.00017 -0.00001 -0.00024 0.00004 0.00063 0.00001 0.00060 -0.00005 0.00000 -0.00002 0.00017 0.00022 0.00021 0.00012 0.00017 0.00015 -0.00056 -0.00114 -0.00047 -0.00104 -0.00042 -0.00100 -0.00036 -0.00049 -0.00025 -0.00038 0.00034 -0.00003 0.00023 -0.00014 0.00016 0.00004 0.00029 0.00018 -0.00012 -0.00028 0.00025 0.00010 -0.00007 0.00002 0.00005 0.00014 0.00005 -0.00004 0.00020 0.00012 0.00010 -0.00019 0.00008 0.00003 -0.00001 0.00014 -0.00004 -0.00003 -0.00001 -0.00002 0.00005 0.00002 -0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 0.00005 0.00000 0.00001 0.00013 0.00018 -0.00043 -0.00017 0.00016 0.00014 0.00020 0.00022 -0.00008 -0.00012 0.00009 0.00008 -0.00028 0.00011 0.00028 -0.00020 0.00008 0.00002 0.00008 -0.00004 -0.00005 -0.00017 0.00001 -0.00019 0.00008 0.00005 0.00022 0.00018 -0.00027 0.00009 0.00002 0.00003 -0.00006 0.00007 0.00012 -0.00019 0.00002 -0.00007 0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00005 0.00027 0.00015 0.00010 -0.00002 -0.00007 -0.00019 0.00124 0.00113 0.00121 0.00110 0.00114 0.00103 0.00088 0.00053 0.00080 0.00121 0.00085 0.00112 0.00001 -0.00002 -0.00020 -0.00022 -0.00052 -0.00052 -0.00035 -0.00036 -0.00036 -0.00020 -0.00031 -0.00031 -0.00014 -0.00001 0.00000 -0.00041 -0.00041 -0.00044 -0.00043 -0.00034 -0.00016 -0.00023 -0.00005 0.00022 0.00033 0.00011 0.00022 0.00013 0.00018 -0.00005 0.00000 0.00011 0.00013 0.00000 0.00002 0.00007 -0.00004 0.00002 -0.00008 -0.00020 -0.00009 -0.00022 -0.00011 0.00029 -0.00008 0.00067 0.00005 -0.00003 0.00017 0.00005 -0.00013 -0.00005 -0.00004 0.00009 0.00004 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00009 0.00002 0.00005 0.00002 0.00007 0.00001 0.00002 0.00029 0.00039 -0.00066 -0.00024 0.00025 -0.00008 -0.00063 -0.00013 -0.00026 -0.00016 0.00010 0.00011 -0.00013 -0.00026 0.00038 0.00004 0.00002 -0.00003 0.00013 -0.00006 -0.00008 -0.00013 -0.00003 -0.00034 0.00012 0.00008 0.00031 0.00020 -0.00034 0.00017 0.00003 0.00004 -0.00007 0.00010 0.00020 -0.00030 0.00005 -0.00011 0.00006 -0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00006 0.00215 0.00281 0.00168 0.00234 0.00153 0.00219 0.00063 0.00042 0.00069 0.00048 0.00049 0.00028 0.00165 0.00146 0.00151 0.00103 0.00085 0.00089 0.00005 0.00061 -0.00019 0.00038 -0.00057 -0.00052 -0.00037 -0.00019 -0.00014 0.00001 -0.00019 -0.00014 0.00001 -0.00058 -0.00114 -0.00088 -0.00145 -0.00085 -0.00142 -0.00070 -0.00065 -0.00048 -0.00044 0.00056 0.00030 0.00034 0.00008 0.00029 0.00022 0.00025 0.00018 -0.00001 -0.00014 0.00025 0.00012 0.00001 -0.00002 0.00008 0.00005 -0.00015 -0.00013 -0.00002 0.00000 3.09428 3.06147 3.60392 3.58307 2.40426 2.80990 1.97742 2.59359 1.92530 1.92837 2.92921 2.93456 2.08684 2.65223 2.65625 2.08778 2.08220 2.08647 2.67283 2.06942 2.67350 2.07036 2.67407 2.06895 2.67524 2.06884 2.07008 2.07550 1.87594 1.93321 1.88918 1.88450 1.78252 1.92431 1.82141 1.88796 2.11837 2.07190 2.06950 1.86957 1.93609 1.89348 1.91928 1.91672 1.92765 2.03786 2.07195 2.17288 1.93000 1.90892 1.93090 1.90658 1.89079 1.89614 2.14774 2.09928 2.03435 2.04850 2.09773 2.13694 2.04309 2.11806 2.12195 2.09596 2.08820 2.09902 2.10008 2.08392 2.09918 2.10584 2.08859 2.08875 0.28525 -1.73849 -1.97694 2.28251 2.32046 0.29672 -2.33464 0.77454 -0.03410 3.07508 1.95514 -1.21886 2.87618 -1.31222 0.80806 -1.42541 0.66938 2.78966 2.96489 -0.24142 0.05745 3.13434 -3.10507 -1.00474 1.08324 1.07262 -3.11024 -1.02226 -1.05210 1.04823 3.13621 -0.51911 2.68528 1.54579 -1.53300 -2.61920 0.58519 3.11060 -0.02492 0.00350 -3.13202 -3.11272 0.04219 -0.00624 -3.13452 0.00002 -3.14085 3.13539 -0.00547 0.00550 -3.13524 3.13374 -0.00699 -0.00048 -3.14125 3.14038 -0.00038 -0.00239 3.13838 3.13834 -0.00408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000033 0.007745 0.002209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.620482e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 2 3 5 8 10 7 17 10 26 27 9 10 16 11 12 18 19 20 13 21 14 22 15 23 15 24 25 1.6373 1.6201 1.9068 1.8961 1.2723 1.4868 1.0464 1.3725 1.0189 1.0205 1.55 1.5529 1.1043 1.4035 1.4056 1.1048 1.1019 1.1041 1.4144 1.0951 1.4147 1.0956 1.415 1.0948 1.4156 1.0948 1.0954 -DE/DX = 0.0002|-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 = -0.0001|-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 A42 A43 A44 A45 2 2 2 3 3 5 1 1 7 10 10 26 5 5 5 9 9 10 1 1 11 7 7 7 18 18 19 4 4 6 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 8 5 8 8 7 17 17 26 27 27 9 10 16 10 16 16 11 12 12 18 19 20 19 20 20 6 7 7 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 118.9011 107.4608 110.803 108.2556 107.9595 102.1351 110.2908 104.3662 108.187 121.383 118.7054 118.5672 107.126 110.9448 108.4668 109.9647 109.819 110.4483 116.753 118.7174 124.5014 110.5881 109.3747 110.6519 109.2321 108.3297 108.6231 123.0446 120.2994 116.55 117.3684 120.1887 122.442 117.0545 121.3448 121.5959 120.0871 119.6516 120.2613 120.3287 119.399 120.2722 120.6589 119.6678 119.6732 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 3 3 8 8 2 2 3 3 5 5 1 1 1 17 17 17 26 26 27 27 5 5 5 10 10 10 16 16 16 5 5 9 9 16 16 1 1 12 12 1 1 11 11 8 8 21 21 8 8 22 22 11 11 23 23 12 12 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 17 7 17 7 17 11 12 11 12 11 12 9 10 16 9 10 16 4 7 4 7 18 19 20 18 19 20 18 19 20 4 6 4 6 4 6 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 16.2206 -99.7691 -113.3666 130.6437 132.8653 16.8756 -133.801 44.3537 -1.9932 176.1615 111.9936 -69.8517 164.6983 -75.2684 46.2123 -81.729 38.3043 159.7849 169.8728 -13.8671 3.3027 179.5628 -177.875 -57.5378 62.0858 61.4673 -178.1955 -58.5719 -60.27 60.0671 179.6908 -29.7097 153.9211 88.618 -87.7512 -150.0205 33.6103 178.2641 -1.3906 0.2279 -179.4268 -178.3775 2.4 -0.3771 -179.5996 -0.0156 -179.97 179.6308 -0.3237 0.3156 -179.6277 179.536 -0.4073 -0.0281 -179.9791 179.9261 -0.025 -0.1281 179.823 179.8147 -DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1728999999999 AuxInfo=1/0/N:9,15,13,14,11,12,7,8,10,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s7;s4s6s7;s8;s8;s11;s12;s13s14;s7;s5;s9;s9;s9;s11;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450448 0.000000 1.450406 2.514799 0.000000 4.201816 5.176365 4.871567 0.000000 1.720033 2.580761 2.602349 2.763888 0.000000 4.608711 5.122996 5.749510 2.296889 3.546371 0.000000 2.754613 3.157154 3.933768 2.428754 1.439547 2.417062 0.000000 1.767745 2.609658 2.592914 4.168771 2.697575 4.107492 3.207124 0.000000 3.815390 3.860322 4.900184 3.243382 2.441109 3.261746 1.520490 4.624122 0.000000 3.753043 4.467015 4.745978 1.228769 2.399114 1.378722 1.520971 3.660186 2.506659 0.000000 2.725774 3.842239 2.927072 4.338670 3.469530 4.639829 4.123835 1.384105 5.600464 4.172123 0.000000 2.725795 2.945656 3.825192 4.684040 3.469506 3.884954 3.441892 1.384223 4.778709 3.883224 2.416017 0.000000 4.023999 4.977384 4.302368 4.989772 4.662628 4.936926 5.042695 2.397260 6.560808 4.812086 1.394888 2.789861 0.000000 4.023907 4.322937 4.957156 5.292818 4.662559 4.235387 4.502154 2.397157 5.874980 4.563891 2.789575 1.394879 2.415888 0.000000 4.535704 5.170660 5.148979 5.430729 5.156581 4.751718 5.201933 2.767959 6.679734 4.986727 2.415804 2.416034 1.394718 1.394838 0.000000 2.753141 2.801064 4.139221 3.253318 2.093752 2.470831 1.093079 2.904153 2.110228 2.145026 4.036591 2.728785 4.823175 3.796748 4.724753 0.000000 2.395874 3.438086 2.762477 2.520410 1.027129 3.953046 2.126100 3.352229 2.868311 2.629974 3.789799 4.305209 4.999458 5.400577 5.691724 3.002860 0.000000 4.696338 4.626175 5.882805 3.627003 3.392249 3.078914 2.169561 5.257789 1.095222 2.762059 6.254003 5.163944 7.057986 6.113069 6.995961 2.449881 3.851202 0.000000 3.732101 3.429043 4.794634 4.211748 2.713462 4.186394 2.168013 4.815044 1.095293 3.464612 5.926150 4.954292 6.979774 6.176023 7.087208 2.459425 3.250003 1.775758 0.000000 4.300803 4.559899 5.143358 3.101777 2.722371 3.745960 2.172264 5.228613 1.096014 2.772204 6.033637 5.590126 7.047970 6.672247 7.330106 3.041011 2.745612 1.767440 1.769311 0.000000 2.888098 4.196220 2.580697 4.410361 3.544957 5.208585 4.475623 2.163616 5.871961 4.506129 1.085517 3.407005 2.141741 3.874921 3.391869 4.618099 3.590708 6.642604 6.191092 6.130557 0.000000 2.891414 2.595375 4.183788 5.014926 3.554668 3.967810 3.301511 2.165594 4.399127 4.032322 3.408140 1.085438 3.875090 2.139817 3.390806 2.362849 4.520473 4.691641 4.419245 5.339279 4.318408 0.000000 4.880036 5.937522 4.922853 5.499266 5.451686 5.672574 5.908924 3.383518 7.423446 5.522203 2.154295 3.875889 1.086030 3.399949 2.153768 5.798409 5.631295 7.938507 7.894763 7.812850 2.462677 4.961101 0.000000 4.880005 4.942356 5.917367 5.984038 5.452597 4.556028 5.074974 3.383490 6.321329 5.135944 3.875691 2.154244 3.400013 1.086117 2.153949 4.230629 6.256563 6.396043 6.598280 7.203919 4.961023 2.459656 4.296689 0.000000 5.621845 6.224207 6.201929 6.199119 6.193020 5.385240 6.150287 3.854100 7.610497 5.792350 3.400116 3.400255 2.154025 2.154069 1.086141 5.653087 6.699446 7.841136 8.063744 8.262516 4.285888 4.284226 2.480566 2.480631 0.000000 4.687079 4.925685 5.975280 3.210702 3.838523 1.014973 2.575149 4.157900 3.300747 2.107066 4.905378 3.626702 5.163572 3.969040 4.744267 2.216932 4.450132 2.949377 4.064264 4.023442 5.614583 3.482475 6.009584 4.090729 5.360874 0.000000 5.449808 6.065242 6.497346 2.579650 4.392088 1.014606 3.370659 4.774123 4.161677 2.088989 5.080577 4.550642 5.162639 4.642137 4.951976 3.473830 4.664169 3.904745 5.138735 4.508062 5.624262 4.758188 5.758114 4.909860 5.420586 1.726351 0.000000 0.6729171 0.5031874 0.3729509 -14.01651 -10.01621 -9.96398 -9.94537 -9.93470 -9.93205 -9.93005 -9.92918 -9.92818 -9.89702 -7.93455 -5.95457 -5.95197 -5.94971 -1.09192 -0.98296 -0.96939 -0.86398 -0.84736 -0.82060 -0.73967 -0.71322 -0.71020 -0.63534 -0.61271 -0.58055 -0.57158 -0.54896 -0.52731 -0.51441 -0.48171 -0.45711 -0.44538 -0.44272 -0.43665 -0.42184 -0.40930 -0.40470 -0.39336 -0.37294 -0.36709 -0.36030 -0.34802 -0.34058 -0.33449 -0.33123 -0.28993 -0.27588 -0.26947 -0.26094 -0.25674 -0.25584 -0.24795 -0.22963 -0.21206 -0.07366 -0.06226 -0.03313 -0.01308 0.03464 0.04331 0.05348 0.06692 0.07677 0.09479 0.09594 0.10703 0.11386 0.11714 0.12264 0.12671 0.14520 0.14853 0.15766 0.16121 0.17679 0.18087 0.20065 0.20748 0.21364 0.22244 0.24390 0.25066 0.25560 0.26329 0.26559 0.28537 0.30074 0.31682 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2.537481 3.748695 2.943595 4.694314 4.083914 4.827483 2.952847 0.000000 4.963986 4.996406 5.769312 3.688992 3.416545 3.076182 2.197155 6.230934 1.104791 2.802237 7.322590 6.370970 8.427284 7.622002 8.554753 2.536333 3.793354 0.000000 4.330127 4.906087 4.753955 4.216939 2.655640 4.237497 2.179416 5.602620 1.101864 3.496489 6.434509 6.068994 7.591398 7.285107 7.961069 2.515179 3.208384 1.799065 0.000000 4.566941 5.040436 5.472695 3.081247 2.713542 3.697918 2.197459 5.380646 1.104115 2.779266 6.381143 5.439111 7.322388 6.524060 7.381283 3.106028 2.670846 1.790771 1.791700 0.000000 2.905373 4.244716 2.511948 5.878211 4.071423 7.099593 5.419284 2.171337 6.475522 6.020245 1.095079 3.463406 2.204873 3.940433 3.459326 5.575163 4.138214 7.461938 6.387906 6.628239 0.000000 2.977219 3.034548 4.497775 2.404551 3.344291 4.130634 3.862320 2.185926 5.066964 3.188182 3.471822 1.095576 3.946956 2.196764 3.457373 4.457345 2.780234 5.743585 5.736197 4.947975 4.354178 0.000000 4.996402 6.121664 5.019611 7.044124 5.952431 8.719340 7.320849 3.405441 8.316394 7.580419 2.175164 3.946394 1.094832 3.450954 2.182297 7.700887 5.614609 9.331982 8.366911 8.198597 2.543632 5.041788 0.000000 5.023934 5.337147 6.241300 4.552395 5.467725 6.517489 6.241922 3.402997 7.260699 5.587060 3.940733 2.172672 3.450881 1.094777 2.182914 6.918962 4.692510 8.011136 7.868231 6.900314 5.035193 2.526215 4.354588 0.000000 5.759857 6.517392 6.428078 6.520348 6.472188 8.471237 7.624240 3.864489 8.618191 7.395977 3.441307 3.444210 2.176412 2.177013 1.095431 8.209505 5.814691 9.539763 8.959180 8.295506 4.367174 4.361437 2.508981 2.509831 0.000000 4.463645 3.490532 5.573908 3.234835 3.997743 1.018852 2.661891 5.784158 3.406158 2.092460 7.084132 5.713526 8.179411 7.038195 8.156000 2.398637 4.411731 3.045857 4.208706 4.076216 7.359224 4.863386 9.187946 7.326004 9.155801 0.000000 4.979492 3.981713 6.393154 2.562810 4.529772 1.020469 3.428487 5.783019 4.167119 2.066564 7.177614 5.287813 8.038919 6.426882 7.712928 3.641162 4.549321 3.913729 5.178231 4.424933 7.694870 4.257167 9.112746 6.461804 8.603467 1.753216 0.000000 0.9038175 0.3525468 0.3023436 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6392 LenP2D= 20796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.08D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.62251885513 -1081.49567656320 0.126842291931 -1082.02402317705 -0.528346613846 -1082.00139041784 0.022632759206 -1082.14266349772 -0.141273079875 -1082.22730558112 -0.084642083401 -1082.23030704650 -0.003001465385 -1082.23118844937 -0.000881402869 -1082.23121499865 -0.000026549278 -1082.23121851653 -0.000003517886 -1082.23124031351 -0.000021796975 -1082.23124042308 -0.000000109571 -1082.23124050282 -0.000000079743 -1082.23124066013 -0.000000157309 -1082.23124067512 -0.000000014986 -1082.23124067604 -0.000000000921 -1082.23124067610 -0.000000000060 -1082.23124067609 0.000000000012 -1082.23124067610 -0.000000000013 -1082.23124068 19 1.079878563011e+03 -4.927536912406e+03 1.573544925485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 983040000 MDV= 844250310 LenX= 844250310 LenY= 844216745 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77124595e-01 2.60236904e+00 -1.12653736e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018262939 0.121718978 0.022485107 -0.025357197 -0.065409225 -0.163586654 0.034180890 -0.104695724 0.138905572 -0.009790805 0.002240108 0.047813919 -0.019073531 -0.003404392 0.017141368 -0.000402404 0.009366560 -0.005318025 -0.007885694 -0.005069028 -0.001640022 0.018542320 0.019351562 -0.004341901 -0.013728523 -0.000500831 -0.003257769 0.013489850 0.009280173 -0.040763548 0.003913430 -0.000327880 0.018359471 -0.001807729 0.005002162 -0.017334793 0.005399276 0.002777196 0.007925464 0.002345569 0.006087043 -0.008507566 0.008409113 0.009002788 -0.001379611 0.008003574 -0.002847411 -0.003931366 0.003716814 0.000245276 -0.002031720 -0.003264908 0.005336729 -0.004564537 0.002172294 -0.004398383 -0.002058174 -0.002554980 -0.000036062 0.005119479 -0.002867151 -0.006222045 0.003598424 -0.003411444 -0.006620972 -0.004408573 0.002852496 0.001007915 0.005172254 0.000980575 0.002389078 -0.005648768 0.004617580 0.004472946 -0.000362599 0.001049196 -0.002595925 -0.002682485 -0.001265674 0.003849364 0.005297053 0.163586654 0.032674331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1082.30717142831 -1082.30721353930 -0.000042110990 -1082.30720122110 0.000012318199 -1082.30721445823 -0.000013237126 -1082.30731658610 -0.000102127871 -1082.30731523314 0.000001352961 -1082.30731685960 -0.000001626465 -1082.30731676168 0.000000097928 -1082.30731688501 -0.000000123338 -1082.30731688926 -0.000000004247 -1082.30731688947 -0.000000000209 -1082.30731688956 -0.000000000093 -1082.30731688956 -0.000000000001 -1082.30731689 13 1.077996229984e+03 -4.824043289122e+03 1.523666260960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 983040000 MDV= 844250310 LenX= 844250310 LenY= 844216745 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.05370 -0.01910 0.00179 -0.02938 -0.01208 0.00825 0.00490 -0.02308 -0.00775 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74106 1.22734 0.97817 1.00481 1.14382 0.59012 1.79736 1.79695 1.79607 0.20993 0.20860 0.20882 0.69556 0.70348 0.69195 0.54108 0.36950 0.35965 1.13286 0.85892 0.97756 1.02020 1.21202 1.20969 0.83806 0.49427 0.49263 0.29428 1.13287 0.85888 0.98152 1.01442 1.21970 0.84925 1.19326 0.49182 0.29780 0.47689 1.13250 0.85922 0.96890 0.86198 1.04412 1.12395 1.21395 0.33376 0.32697 0.43277 1.15988 0.83034 0.86851 0.89520 0.85518 1.05360 0.98224 0.18742 0.30929 0.33112 1.15913 0.83128 0.82722 0.72624 1.11565 1.02377 1.00269 0.42036 0.25752 0.22911 1.17436 0.81412 0.73531 0.57939 0.81771 0.90251 0.87632 0.02434 0.13729 0.15876 1.17447 0.81391 0.75161 0.57379 0.80829 0.90254 0.85464 0.07310 -0.03592 0.14992 1.17425 0.81428 0.72689 0.69395 0.86243 0.94343 0.89881 0.14452 0.22826 0.17574 1.17462 0.81409 0.79632 0.22889 0.76167 0.86369 0.82723 0.10238 0.09866 0.06974 1.17440 0.81406 0.75686 0.55336 0.86511 0.95657 0.78889 0.01651 0.20768 0.14488 1.17440 0.81404 0.75804 0.54867 0.90667 0.89684 0.80761 0.11572 -0.00669 0.20897 1.17443 0.81416 0.75814 0.52287 0.88542 0.90835 0.80691 0.11683 0.00130 0.21440 1.17443 0.81415 0.75849 0.52536 0.86900 0.93416 0.79720 0.01610 0.16387 0.16436 1.17444 0.81416 0.75999 0.52685 0.89637 0.90755 0.79119 0.14813 0.02149 0.17375 0.51223 0.21601 0.48557 0.19369 0.50829 0.27523 0.50702 0.23863 0.50797 0.26003 0.50487 0.19718 0.50303 0.18218 0.51387 0.24276 0.51372 0.24234 0.51444 0.24782 0.49092 0.18138 0.48691 0.17609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N C C C C C C C C C H H H H H H H H H H H H 0.935717 -0.530501 -0.516405 -0.298127 -0.472771 -0.592959 -0.220104 -0.066353 -0.662565 0.262704 -0.278316 -0.224272 -0.202812 -0.217118 -0.213920 0.271758 0.320735 0.216482 0.254350 0.231997 0.297951 0.314789 0.243361 0.243937 0.237737 0.327708 0.336996 0.00000 -3.11536235e-01 1.38521629e+00 5.51141685e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7918 3.5209 0.1401 3.6115 -67.4975 -106.5494 -92.4408 1.6304 16.0552 -5.8478 21.3317 -17.7202 -3.6116 1.6304 16.0552 -5.8478 -13.9327 20.8127 59.8471 17.3394 6.5028 16.8726 -36.9339 18.2519 24.5710 3.7670 -2871.6001 -1143.6262 -695.3558 92.4242 -130.2988 84.6368 29.1507 -245.0721 -20.9600 -655.4202 -525.9959 -267.3688 -6.9150 -90.5985 -44.6396 0 -1082.3073169 7.005E-9 5.108E-5 15.8596172,-13.1745061,-2.6851111,1.212192,11.9366116,-4.3477067 C01 [X(C9H12N2O3S1)] -0.3115362 1.3852163 0.0551142 @ -0.000009408 -0.000233310 0.000143185 0.000018501 0.000095917 -0.000186403 -0.000029806 0.000116728 -0.000005723 0.000023073 -0.000063417 -0.000003005 0.000037153 0.000077540 0.000096223 0.000065173 -0.000013987 -0.000015045 0.000020967 -0.000073575 -0.000010383 -0.000010942 0.000015463 -0.000046288 -0.000057620 -0.000006249 0.000074651 -0.000087761 0.000037777 -0.000049612 0.000005786 0.000009050 0.000003551 -0.000042080 -0.000074055 0.000015275 0.000011826 -0.000011248 -0.000016635 0.000006244 0.000055560 -0.000030657 0.000024641 0.000005460 0.000011047 -0.000022318 0.000042334 -0.000020472 -0.000011960 -0.000001005 0.000021166 -0.000004775 0.000012220 -0.000013201 0.000011357 -0.000002257 -0.000013358 0.000030961 0.000016715 -0.000020066 -0.000006157 -0.000004327 0.000023670 0.000021198 0.000027171 0.000012208 -0.000001991 -0.000016786 -0.000001097 0.000002480 -0.000001287 -0.000011034 0.000010559 -0.000003454 -0.000002924 0.000003464 0.000006349 0.000033070 -0.000008565 -0.000013327 0.000011855 216.1728999999999 AuxInfo=1/0/N:9,15,13,14,11,12,7,8,10,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s7;s4s6s7;s8;s8;s11;s12;s13s14;s7;s5;s9;s9;s9;s11;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227268 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,7,8,10,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s7;s4s6s7;s8;s8;s11;s12;s13s14;s7;s5;s9;s9;s9;s11;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28974.inp" -scrdir="/scratch/" chk=000227268-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 000227268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000057 0.077202 0.023787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.086985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.0734936348 182 420 182 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1728999999999 AuxInfo=1/0/N:9,15,13,14,11,12,7,8,10,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s7;s4s6s7;s8;s8;s11;s12;s13s14;s7;s5;s9;s9;s9;s11;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637269 0.000000 1.620100 2.805230 0.000000 3.617688 3.454104 5.156858 0.000000 1.906755 2.861787 2.862835 2.813855 0.000000 4.291417 3.426587 5.609789 2.325309 3.711727 0.000000 2.795123 2.947993 3.820754 2.454336 1.486843 2.490116 0.000000 1.896054 2.912169 2.848525 3.898792 2.958165 5.332655 4.105600 0.000000 4.157736 4.492226 4.940310 3.266844 2.443476 3.279626 1.550022 5.330745 0.000000 3.360038 2.974565 4.761628 1.272297 2.504567 1.372539 1.552882 4.246779 2.541202 0.000000 2.821453 4.029438 3.041424 5.243703 3.920799 6.691104 5.239120 1.403498 6.348184 5.582047 0.000000 2.851669 3.332415 4.137279 3.321047 3.499439 5.063129 4.373318 1.405640 5.564069 4.024966 2.486068 0.000000 4.140952 5.197705 4.449494 5.981594 5.083902 7.674774 6.393436 2.407372 7.443067 6.547629 1.414390 2.851575 0.000000 4.159706 4.683287 5.250499 4.411948 4.767365 6.320996 5.711269 2.405448 6.791579 5.296375 2.845966 1.414708 2.459530 0.000000 4.664504 5.459674 5.373334 5.634004 5.427944 7.513417 6.587688 2.769058 7.631671 6.424694 2.451427 2.455201 1.415032 1.415638 0.000000 2.818232 2.682055 3.568211 3.302425 2.114342 2.641159 1.104328 4.478459 2.186970 2.197549 5.546538 4.925558 6.813246 6.322016 7.137566 0.000000 2.391798 3.326733 3.546264 2.348024 1.046376 3.891678 2.068042 2.728831 2.812676 2.537482 3.748694 2.943595 4.694314 4.083914 4.827484 2.952848 0.000000 4.963986 4.996405 5.769311 3.688992 3.416545 3.076182 2.197154 6.230934 1.104791 2.802237 7.322589 6.370970 8.427283 7.622001 8.554753 2.536333 3.793354 0.000000 4.330127 4.906087 4.753955 4.216939 2.655640 4.237497 2.179416 5.602620 1.101864 3.496490 6.434509 6.068994 7.591398 7.285107 7.961070 2.515180 3.208384 1.799064 0.000000 4.566940 5.040436 5.472695 3.081247 2.713541 3.697918 2.197459 5.380646 1.104115 2.779266 6.381142 5.439111 7.322387 6.524059 7.381283 3.106029 2.670845 1.790771 1.791699 0.000000 2.905374 4.244716 2.511949 5.878211 4.071424 7.099593 5.419285 2.171338 6.475522 6.020246 1.095079 3.463407 2.204873 3.940433 3.459327 5.575163 4.138215 7.461938 6.387906 6.628239 0.000000 2.977220 3.034549 4.497775 2.404551 3.344292 4.130634 3.862321 2.185927 5.066964 3.188183 3.471822 1.095577 3.946956 2.196764 3.457373 4.457345 2.780235 5.743585 5.736198 4.947975 4.354179 0.000000 4.996403 6.121665 5.019612 7.044125 5.952432 8.719340 7.320850 3.405441 8.316394 7.580420 2.175164 3.946394 1.094833 3.450954 2.182297 7.700888 5.614610 9.331982 8.366912 8.198597 2.543632 5.041789 0.000000 5.023935 5.337147 6.241301 4.552395 5.467726 6.517489 6.241923 3.402997 7.260699 5.587061 3.940733 2.172673 3.450882 1.094778 2.182915 6.918963 4.692511 8.011136 7.868232 6.900314 5.035194 2.526215 4.354589 0.000000 5.759857 6.517392 6.428078 6.520348 6.472187 8.471236 7.624240 3.864488 8.618191 7.395977 3.441306 3.444209 2.176411 2.177013 1.095430 8.209505 5.814690 9.539763 8.959180 8.295505 4.367174 4.361436 2.508981 2.509832 0.000000 4.463644 3.490531 5.573907 3.234834 3.997743 1.018852 2.661890 5.784158 3.406158 2.092459 7.084131 5.713526 8.179411 7.038194 8.156001 2.398636 4.411731 3.045857 4.208705 4.076216 7.359224 4.863386 9.187946 7.326004 9.155800 0.000000 4.979492 3.981713 6.393153 2.562811 4.529772 1.020469 3.428487 5.783019 4.167119 2.066564 7.177614 5.287814 8.038919 6.426882 7.712929 3.641163 4.549322 3.913730 5.178231 4.424934 7.694871 4.257167 9.112746 6.461804 8.603466 1.753217 0.000000 C9H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1728999999999 AuxInfo=1/0/N:9,15,13,14,11,12,7,8,10,6,5,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;;s5;s1;s7;s4s6s7;s8;s8;s11;s12;s13s14;s7;s5;s9;s9;s9;s11;s12;s13;s14;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9038175 0.3525467 0.3023436 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= 7021 NPrTT= 35330 LenC2= 6392 LenP2D= 20796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.08D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.66111074697 -1081.07596264641 0.585148100557 -1081.84333440248 -0.767371756071 -1081.86832866822 -0.024994265745 -1082.14177160957 -0.273442941348 -1082.24832860372 -0.106556994148 -1082.29399964369 -0.045671039974 -1082.30511379606 -0.011114152372 -1082.30673546289 -0.001621666824 -1082.30710935183 -0.000373888945 -1082.30717436193 -0.000065010097 -1082.30717812615 -0.000003764217 -1082.30723657426 -0.000058448118 -1082.30723666055 -0.000000086281 -1082.30723658875 0.000000071798 -1082.30723676057 -0.000000171822 -1082.30723683210 -0.000000071525 -1082.30723683472 -0.000000002621 -1082.30723683490 -0.000000000186 -1082.30723683494 -0.000000000039 -1082.30723683494 -0.000000000003 -1082.30723683 21 1.077996712294e+03 -4.824043955902e+03 1.523666513138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 3.30D+02 6.00D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 1.50D+02 2.44D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 5.16D-01 9.38D-02. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 2.46D-04 1.99D-03. 63 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 4.49D-08 2.26D-05. 6 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 4.86D-12 3.15D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 1.40D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.089 5.560 143.119 -12.216 3.974 98.633 329.444 -3.004 327.240 -46.874 13.310 216.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1369.500S Mon Jan 8 02:40:19 2018 -88.29537 -18.76265 -18.76233 -18.75220 -14.03876 -14.03275 -10.02010 -9.96363 -9.96333 -9.93715 -9.93636 -9.93338 -9.93306 -9.93265 -9.90764 -7.88660 -5.90624 -5.90480 -5.90391 -0.97304 -0.96194 -0.87569 -0.84574 -0.83857 -0.80819 -0.72231 -0.70415 -0.69426 -0.62905 -0.60213 -0.57463 -0.55307 -0.54178 -0.51123 -0.49917 -0.47105 -0.44793 -0.43526 -0.43241 -0.41845 -0.40889 -0.40368 -0.39463 -0.38783 -0.37036 -0.36146 -0.35040 -0.34166 -0.33808 -0.33328 -0.32835 -0.26656 -0.25572 -0.25364 -0.24901 -0.24511 -0.24049 -0.23527 -0.22633 -0.21786 -0.08992 -0.07952 -0.06355 -0.04051 -0.02076 -0.00399 0.01465 0.04584 0.07423 0.07908 0.08903 0.10389 0.10817 0.11591 0.12277 0.12666 0.14214 0.14716 0.14842 0.15869 0.16204 0.17727 0.19060 0.19998 0.20885 0.22222 0.24448 0.25271 0.25683 0.26254 0.27366 0.29306 0.30514 0.31429 0.32547 0.33368 0.33865 0.34377 0.34905 0.35934 0.37344 0.37988 0.38178 0.38650 0.39156 0.40211 0.40704 0.42338 0.43849 0.44617 0.45254 0.45581 0.48093 0.49295 0.49736 0.51823 0.53098 0.55889 0.56567 0.57671 0.59246 0.60091 0.61551 0.63737 0.65014 0.67025 0.67827 0.70173 0.73493 0.74033 0.77637 0.79143 0.80445 0.82077 0.84276 0.84935 0.86128 0.88805 0.89700 0.90897 0.92285 0.93814 0.95404 0.98902 0.99154 1.02577 1.02839 1.05006 1.06980 1.08636 1.10368 1.10708 1.14947 1.17969 1.21143 1.25790 1.28670 1.35036 1.39565 1.45289 1.47825 1.60949 1.71509 5.06446 5.10756 5.18438 7.38525 22.25980 22.39716 22.50936 22.52984 22.56281 22.61096 22.62002 22.65194 22.75138 31.43603 31.45926 41.42202 41.45999 41.55028 191.62603 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N N C C C C C C C C C H H H H H H H H H H H H 0.936133 -0.530664 -0.516422 -0.298155 -0.472913 -0.592917 -0.220215 -0.066443 -0.662504 0.262824 -0.278253 -0.224253 -0.202773 -0.217190 -0.213945 0.271780 0.320706 0.216471 0.254345 0.231988 0.297926 0.314712 0.243354 0.243941 0.237752 0.327719 0.336993 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 N N C C C C C C C C C 0.936133 -0.530664 -0.516422 -0.298155 -0.152207 0.071795 0.051565 -0.066443 0.040301 0.262824 0.019674 0.090459 0.040582 0.026751 0.023807 0.00000 3.77032045e-01 -1.32457983e+00 3.50057964e-01 1.94088889e+02 5.56048198e+00 1.43118554e+02 -1.22155007e+01 3.97427262e+00 9.86325239e+01 -17.0187 -8.9319 -2.3424 -0.0022 -0.0019 0.0005 27.6854 39.2322 52.2803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3987 39.1890 52.2527 60.8711 89.6862 138.7495 146.2136 188.1518 203.7935 219.1946 240.0216 254.0919 267.0363 287.2939 333.8362 387.3656 402.2561 426.5683 472.7716 482.2938 515.9066 525.4724 593.5656 601.6016 609.6356 656.0524 687.5126 717.1927 744.3896 759.9100 799.4330 849.4937 863.2363 918.1520 935.8180 942.4195 976.2430 985.2593 1005.9296 1007.6234 1033.4293 1045.7026 1065.1262 1074.9947 1080.8821 1127.9435 1172.8366 1184.5402 1232.3202 1276.8359 1310.5466 1342.3216 1382.7434 1386.8892 1402.5672 1436.1489 1455.1829 1460.8493 1477.2361 1575.8916 1596.2664 1601.9051 1644.4231 2994.7533 3039.9084 3093.9077 3114.4805 3137.1101 3144.8286 3152.9037 3163.2185 3173.9199 3270.6355 3515.5955 3664.4092 3.8764 5.1287 4.2575 5.3416 7.7648 7.0183 4.7604 5.7427 4.8928 1.1439 6.6634 4.5924 4.0286 3.2181 7.0459 7.2894 2.8713 4.5990 4.2196 3.9087 1.2457 4.0585 1.5754 6.4226 2.4857 7.1147 2.4285 4.2052 2.7483 1.4146 5.3899 1.2921 2.1323 1.5684 1.3788 11.1797 5.1042 1.4536 1.3346 4.4587 1.5459 2.0955 3.1612 2.0146 1.6015 2.1678 1.0658 1.1222 1.3453 1.2346 1.2891 2.1677 6.8004 1.2220 1.5352 2.2403 1.9769 1.0519 1.0636 5.6789 1.8556 6.3957 2.2894 1.0348 1.0856 1.1000 1.1008 1.0861 1.0899 1.0925 1.0967 1.1016 1.0725 1.0453 1.1037 0.0017 0.0046 0.0068 0.0117 0.0368 0.0796 0.0600 0.1198 0.1197 0.0324 0.2262 0.1747 0.1693 0.1565 0.4626 0.6444 0.2737 0.4931 0.5557 0.5357 0.1953 0.6603 0.3270 1.3696 0.5443 1.8042 0.6763 1.2744 0.8973 0.4813 2.0295 0.5494 0.9362 0.7790 0.7114 5.8502 2.8661 0.8314 0.7957 2.6672 0.9727 1.3501 2.1130 1.3717 1.1024 1.6249 0.8638 0.9277 1.2037 1.1859 1.3045 2.3012 7.6607 1.3848 1.7793 2.7224 2.4665 1.3226 1.3675 8.3093 2.7858 9.6697 3.6476 5.4679 5.9105 6.2040 6.2913 6.2976 6.3511 6.3987 6.4654 6.5381 6.7593 7.6119 8.7316 0.3671 5.8198 2.6774 14.2587 7.8144 1.7142 5.1264 9.6993 4.6957 1.2077 7.9546 0.1109 4.1521 19.5966 1.3094 28.3138 0.3332 34.0100 12.3446 32.4438 60.9838 87.0509 165.8243 0.2638 42.7528 5.9511 36.8058 31.8212 46.1729 77.8777 69.7766 3.0013 27.8339 9.5131 4.3375 112.4312 1.7171 1.4316 0.1194 1.8649 24.4446 22.4676 1.0696 9.2777 0.7035 62.1658 0.9233 6.3170 20.4822 1.4313 1.8354 92.1144 5.5589 15.8133 17.3273 19.5607 19.7228 21.8576 12.0999 3.0299 38.7750 0.2146 296.1988 25.0920 4.6718 24.3452 12.5928 4.3253 16.9792 1.5549 2.3633 35.3734 28.3184 48.6939 28.2714 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.04 -0.01 -0.05 -0.03 0.01 -0.01 -0.06 -0.01 0.01 0.04 -0.02 0.01 -0.02 0.06 -0.04 0.10 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.02 0.09 0.01 0.02 0.00 0.05 0.06 -0.02 0.21 -0.07 0.02 -0.23 0.06 -0.01 0.23 -0.06 0.02 -0.21 0.00 0.01 0.02 -0.02 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 0.10 0.02 -0.04 0.10 -0.03 0.00 0.11 0.03 0.10 -0.03 0.35 -0.11 0.04 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