Gaussian 09 GINC-KIMIK2064 CBGUSER 000256161 EM64L-G09RevD.01 24-Feb-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 252.20829999999984 0 1 AuxInfo=1/0/N:10,9,12,13,18,16,8,11,15,14,17,6,7,5,4,2,3,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:30SOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2;s2s8;s4s8;s3;s3s11;s1s11;s4s6;s5s14;s4s5;s1s7s15;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28946.inp" -scrdir="/scratch/" chk=000256161.chk nprocshared=4 mem=3GB #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 000256161 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 32 16 16 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 13 17 8 9 11 12 10 14 16 15 16 14 18 17 18 9 10 19 20 21 22 23 12 13 24 25 26 27 28 15 17 29 30 1.8104 1.7398 1.4589 1.464 1.4636 1.4625 1.469 1.3968 1.431 1.4015 1.3394 1.3736 1.3525 1.3486 1.3855 1.5036 1.5219 1.0969 1.0868 1.0887 1.1211 1.116 1.507 1.5006 1.0977 1.0865 1.0874 1.1126 1.1125 1.45 1.414 1.0824 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 10 10 14 15 14 17 2 2 9 9 10 2 2 8 8 20 4 4 4 8 8 22 3 3 12 12 13 3 3 11 11 25 1 1 1 11 11 27 4 4 6 5 5 14 4 4 5 1 1 7 6 6 7 1 4 4 4 5 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 14 16 16 16 18 18 10 19 10 19 19 20 21 20 21 21 8 22 23 22 23 23 13 24 13 24 24 25 26 25 26 26 11 27 28 27 28 28 6 15 15 14 17 17 5 29 29 7 15 15 7 30 30 104.7851 126.0132 127.603 106.2599 106.0252 113.7415 118.9713 113.6975 114.4843 120.5718 120.3172 115.2458 114.4323 114.364 121.3032 120.4489 114.4354 110.5623 109.2593 110.1506 109.4317 110.8489 106.4907 115.4583 113.5304 119.9774 119.2876 116.2048 114.3063 114.3286 121.2742 120.6318 114.3317 109.8962 106.191 111.3683 111.797 110.5076 106.9844 130.1185 105.6834 124.1963 109.7394 134.1345 116.126 112.2814 121.7891 125.9229 120.7036 118.9837 120.3114 126.6529 117.5038 115.8432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 17 17 17 13 13 14 14 14 16 16 16 10 10 16 16 10 10 14 14 16 16 15 15 18 18 14 14 18 18 17 17 10 10 19 19 2 2 2 9 9 9 19 19 19 13 13 24 24 3 3 3 12 12 12 24 24 24 4 4 6 6 5 5 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 17 17 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 16 16 14 14 18 18 17 17 18 18 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 27 28 7 15 8 22 23 8 22 23 6 15 6 15 5 29 5 29 14 17 4 29 4 15 7 30 1 15 6 30 20 21 20 21 4 22 23 4 22 23 4 22 23 25 26 25 26 1 27 28 1 27 28 1 27 28 5 17 5 17 1 7 1 7 83.9822 -154.9344 -38.8157 -2.5704 177.8348 -76.7328 43.7614 160.4092 98.6539 -140.8518 -24.204 -3.3414 177.1367 -179.5355 0.9425 -177.1948 3.6881 -1.0806 179.8023 -0.0871 -179.983 0.7145 179.7878 -179.2126 0.2309 -0.2206 179.913 -179.7234 -0.134 0.1816 -179.95 0.4051 157.1939 -156.415 0.3739 -146.1843 93.4244 -23.7337 -79.1397 160.469 43.3108 78.7944 -41.5969 -158.755 -2.0476 154.8654 -157.2811 -0.3681 90.7048 -26.9479 -145.9913 158.089 40.4363 -78.6071 -45.9418 -163.5945 77.3622 -0.5626 179.3542 179.8794 -0.2038 -0.3677 -179.9641 179.7414 0.1451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7911 LenP2D= 25412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.62D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00214 0.00457 0.00494 0.01169 0.01293 0.01676 0.01689 0.01749 0.01873 0.02096 0.02136 0.02155 0.02249 0.02301 0.03025 0.03079 0.04167 0.04281 0.04513 0.04708 0.05018 0.05247 0.05563 0.05697 0.09385 0.11359 0.12205 0.12715 0.14058 0.14154 0.15475 0.15763 0.15847 0.15997 0.16004 0.16015 0.16037 0.16163 0.19472 0.19534 0.21319 0.21761 0.22383 0.23205 0.24652 0.24864 0.24978 0.25004 0.25230 0.26175 0.28509 0.28677 0.29885 0.30250 0.31483 0.31964 0.32106 0.32329 0.32557 0.32697 0.32846 0.33480 0.33671 0.34000 0.34116 0.34242 0.34986 0.35131 0.35207 0.35438 0.35736 0.36010 0.36501 0.39030 0.40945 0.42772 0.43577 0.46706 0.47507 0.49437 0.53472 0.53899 0.55479 RFO step: Lambda=-7.03528595D-08. 1 2 3 0.00125874 0.00000102 0.00000000 0.00000091 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D62 D63 D64 D65 3.58898 3.41932 2.84836 2.86029 2.85802 2.85037 2.78618 2.63773 2.65633 2.65774 2.54122 2.57361 2.57711 2.57963 2.59311 2.82752 2.88156 2.07287 2.07455 2.07095 2.08683 2.08537 2.83636 2.84917 2.07114 2.07508 2.07276 2.08284 2.08233 2.70612 2.68372 2.05713 2.06637 1.74021 2.19319 2.23879 1.85110 1.81641 1.95394 2.08126 1.98991 1.99430 2.11429 2.07990 2.01120 2.00017 2.00452 2.08637 2.08442 2.02185 1.95507 1.89729 1.89595 1.90797 1.91603 1.89033 2.02948 1.98446 2.10244 2.06714 2.01846 2.00173 2.01143 2.08219 2.08361 2.02006 1.96961 1.82070 1.85902 1.94675 1.92839 1.93522 2.23147 1.84260 2.20910 1.93089 2.33129 2.02100 1.98376 2.12409 2.17530 2.10433 2.09948 2.07937 2.22168 2.03560 2.02590 1.44218 -2.72482 -0.67677 -0.03150 3.10997 -1.20666 0.90360 2.95707 1.91794 -2.25498 -0.20152 -0.01519 3.13194 3.14028 0.00423 -3.13208 0.01890 -0.00485 -3.13706 -0.00029 -3.13860 0.00316 3.13505 -3.13019 0.00475 -0.00828 3.13799 3.14123 -0.00024 0.00642 -3.13983 0.02200 2.70116 -2.68648 -0.00732 -2.79886 1.38025 -0.69099 -1.59662 2.58249 0.51125 1.12785 -0.97622 -3.04747 -0.02318 2.63956 -2.69041 -0.02767 1.36361 -0.67940 -2.84042 2.57139 0.52838 -1.63264 -1.03200 -3.07501 1.04716 -0.00257 3.13639 -3.13871 0.00025 -0.00594 3.13553 3.13905 -0.00266 0.00001 -0.00007 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00005 -0.00002 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0.00015 0.00007 0.00018 -0.00001 0.00010 -0.00011 -0.00018 -0.00003 -0.00010 0.00012 0.00008 -0.00006 0.00002 0.00005 -0.00008 0.00017 -0.00024 0.00013 0.00006 -0.00016 0.00023 0.00002 0.00001 -0.00023 -0.00024 -0.00004 -0.00007 -0.00004 -0.00008 -0.00011 -0.00008 0.00008 0.00005 0.00008 0.00009 0.00021 -0.00023 -0.00010 0.00074 0.00097 0.00066 0.00065 0.00088 0.00057 0.00087 0.00110 0.00079 -0.00014 -0.00010 -0.00003 0.00000 -0.00002 0.00005 -0.00006 0.00001 -0.00003 -0.00019 -0.00003 -0.00019 -0.00006 -0.00013 0.00000 -0.00005 0.00001 -0.00010 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00003 -0.00007 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00011 0.00001 -0.00001 0.00012 0.00006 -0.00008 0.00003 0.00007 0.00001 0.00005 -0.00011 0.00009 0.00002 0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00013 0.00003 -0.00010 -0.00004 0.00005 -0.00008 -0.00006 0.00006 -0.00006 -0.00006 0.00011 -0.00003 -0.00003 0.00001 -0.00005 0.00005 -0.00004 0.00011 0.00012 -0.00023 0.00013 -0.00008 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00007 -0.00003 0.00011 0.00015 -0.00006 -0.00009 0.00001 0.00002 -0.00003 -0.00035 -0.00058 -0.00056 0.00013 -0.00016 0.00122 0.00128 0.00115 0.00187 0.00192 0.00179 0.00038 -0.00013 -0.00015 -0.00065 -0.00005 -0.00030 0.00050 0.00025 -0.00033 -0.00001 -0.00010 0.00015 -0.00070 -0.00010 0.00045 -0.00067 -0.00001 0.00028 -0.00057 0.00055 0.00025 0.00019 0.00013 0.00007 -0.00031 -0.00041 -0.00032 -0.00045 -0.00055 -0.00046 -0.00032 -0.00042 -0.00033 0.00003 0.00009 0.00004 0.00010 0.00093 0.00098 0.00115 0.00083 0.00087 0.00104 0.00078 0.00082 0.00099 0.00063 0.00037 0.00014 -0.00012 -0.00002 -0.00031 0.00031 0.00002 0.00012 -0.00023 0.00007 -0.00014 0.00000 -0.00001 0.00010 -0.00001 0.00000 -0.00011 -0.00002 -0.00003 -0.00002 -0.00014 -0.00003 0.00005 -0.00015 -0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00009 -0.00006 -0.00003 -0.00003 -0.00004 0.00000 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0.00011 -0.00011 -0.00004 -0.00026 0.00025 0.00003 3.58910 3.41910 2.84843 2.86016 2.85802 2.85035 2.78628 2.63772 2.65632 2.65763 2.54120 2.57358 2.57710 2.57949 2.59308 2.82757 2.88141 2.07283 2.07453 2.07094 2.08688 2.08538 2.83645 2.84911 2.07111 2.07505 2.07273 2.08284 2.08231 2.70625 2.68376 2.05712 2.06638 1.74027 2.19317 2.23880 1.85113 1.81647 1.95400 2.08134 1.98974 1.99420 2.11427 2.07983 2.01142 2.00016 2.00453 2.08633 2.08436 2.02192 1.95513 1.89733 1.89588 1.90802 1.91608 1.89019 2.02923 1.98436 2.10225 2.06702 2.01886 2.00162 2.01136 2.08213 2.08357 2.02023 1.96931 1.82071 1.85909 1.94661 1.92875 1.93520 2.23156 1.84257 2.20905 1.93087 2.33135 2.02096 1.98373 2.12415 2.17526 2.10444 2.09937 2.07937 2.22163 2.03558 2.02598 1.44233 -2.72498 -0.67693 -0.03138 3.10986 -1.20540 0.90499 2.95826 1.91995 -2.25284 -0.19957 -0.01474 3.13200 3.14012 0.00368 -3.13224 0.01842 -0.00438 -3.13691 -0.00050 -3.13854 0.00300 3.13522 -3.13084 0.00458 -0.00766 3.13708 3.14135 0.00010 0.00569 -3.13904 0.02227 2.70135 -2.68658 -0.00749 -2.79921 1.37977 -0.69135 -1.59715 2.58183 0.51071 1.12761 -0.97659 -3.04772 -0.02305 2.63987 -2.69059 -0.02767 1.36528 -0.67746 -2.83861 2.57287 0.53013 -1.63102 -1.03035 -3.07309 1.04894 -0.00207 3.13666 -3.13860 0.00013 -0.00598 3.13527 3.13930 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.005849 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979466e-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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 13 17 8 9 11 12 10 14 16 15 16 14 18 17 18 9 10 19 20 21 22 23 12 13 24 25 26 27 28 15 17 29 30 1.8992 1.8094 1.5073 1.5136 1.5124 1.5083 1.4744 1.3958 1.4057 1.4064 1.3448 1.3619 1.3638 1.3651 1.3722 1.4963 1.5249 1.0969 1.0978 1.0959 1.1043 1.1035 1.5009 1.5077 1.096 1.0981 1.0969 1.1022 1.1019 1.432 1.4202 1.0886 1.0935 -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 = -0.0001|-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 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 10 10 14 15 14 17 2 2 9 9 10 2 2 8 8 20 4 4 4 8 8 22 3 3 12 12 13 3 3 11 11 25 1 1 1 11 11 27 4 4 6 5 5 14 4 4 5 1 1 7 6 6 7 1 4 4 4 5 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 14 16 16 16 18 18 10 19 10 19 19 20 21 20 21 21 8 22 23 22 23 23 13 24 13 24 24 25 26 25 26 26 11 27 28 27 28 28 6 15 15 14 17 17 5 29 29 7 15 15 7 30 30 99.7066 125.6608 128.2733 106.0605 104.0729 111.9526 119.2475 114.0134 114.2647 121.1396 119.1698 115.2334 114.6015 114.8507 119.5403 119.4287 115.8435 112.0174 108.7068 108.6301 109.3188 109.7803 108.3082 116.2804 113.701 120.461 118.4381 115.649 114.6906 115.2462 119.3007 119.3823 115.741 112.8506 104.3182 106.5141 111.5405 110.4887 110.8801 127.854 105.5733 126.5719 110.6317 133.5734 115.7947 113.6609 121.7015 124.6353 120.5695 120.2915 119.139 127.2928 116.6314 116.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 17 17 17 13 13 14 14 14 16 16 16 10 10 16 16 10 10 14 14 16 16 15 15 18 18 14 14 18 18 17 17 10 10 19 19 2 2 2 9 9 9 19 19 19 13 13 24 24 3 3 3 12 12 12 24 24 24 4 4 6 6 5 5 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 13 13 13 17 17 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 16 16 14 14 18 18 17 17 18 18 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 27 28 7 15 8 22 23 8 22 23 6 15 6 15 5 29 5 29 14 17 4 29 4 15 7 30 1 15 6 30 20 21 20 21 4 22 23 4 22 23 4 22 23 25 26 25 26 1 27 28 1 27 28 1 27 28 5 17 5 17 1 7 1 82.6307 -156.1204 -38.7761 -1.8048 178.1881 -69.1366 51.7727 169.4274 109.8898 -129.2009 -11.5462 -0.8705 179.4471 179.9249 0.2425 -179.4548 1.0829 -0.278 -179.7402 -0.0165 -179.8288 0.1812 179.6252 -179.3467 0.2724 -0.4745 179.7933 179.9792 -0.0139 0.3677 -179.8988 1.2605 154.7649 -153.9237 -0.4193 -160.3629 79.0825 -39.5909 -91.4794 147.966 29.2925 64.621 -55.9335 -174.607 -1.3279 151.2359 -154.1492 -1.5854 78.1288 -38.9269 -162.7441 147.3297 30.2739 -93.5432 -59.1291 -176.1848 59.998 -0.147 179.702 -179.8348 0.0142 -0.3406 179.6525 179.8545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.20829999999984 AuxInfo=1/0/N:10,9,12,13,18,16,8,11,15,14,17,6,7,5,4,2,3,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:30SOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2;s2s8;s4s8;s3;s3s11;s1s11;s4s6;s5s14;s4s5;s1s7s15;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.383470 0.000000 3.498426 10.835615 0.000000 4.983313 3.689945 7.951159 0.000000 3.273859 5.655993 6.448880 2.301094 0.000000 4.587509 5.011505 6.996750 2.512043 3.645963 0.000000 2.691027 7.168754 4.748505 4.108338 3.759983 2.446707 0.000000 7.015766 1.458880 9.472976 2.458575 4.491520 3.590505 5.710276 0.000000 7.500580 1.464006 9.807556 3.278915 4.812587 4.791382 6.608146 1.503574 0.000000 6.424681 2.495866 9.286551 1.468965 3.716166 3.149294 5.248688 1.521935 2.627699 0.000000 2.716313 9.868723 1.463555 6.908912 5.653093 5.697855 3.371849 8.456987 8.969294 8.206385 0.000000 4.118327 11.268318 1.462510 8.389277 7.153375 7.021839 4.681574 9.858461 10.372408 9.658275 1.507017 0.000000 1.810394 9.694006 2.506362 6.387918 4.987806 5.341688 2.950866 8.266794 8.880998 7.752212 1.500591 2.604369 0.000000 4.044413 4.660085 6.867193 1.396801 2.332242 1.373577 2.736548 3.247700 4.207234 2.553776 5.712731 7.160205 5.223844 0.000000 2.722168 5.756546 5.795138 2.269026 1.401506 2.495576 2.396404 4.395780 5.037526 3.702653 4.768615 6.265423 4.153968 1.449980 0.000000 4.560941 4.495602 7.669169 1.430969 1.339389 3.615577 4.521899 3.475223 3.778586 2.602077 6.814549 8.321553 6.208656 2.262304 2.189658 0.000000 1.739798 6.942209 4.609473 3.582978 2.592939 2.847731 1.348596 5.521530 6.219200 4.940730 3.459570 4.931044 2.812830 2.430496 1.413954 3.590909 0.000000 3.973681 6.293193 6.002080 3.641507 4.108613 1.352537 1.385512 4.856100 5.954909 4.473994 4.619882 5.847438 4.322399 2.282986 2.733336 4.473840 2.355515 0.000000 7.018697 2.158254 9.215168 2.936718 4.925604 3.201841 5.375391 1.096934 2.264754 2.223423 8.141260 9.471230 8.071840 3.270755 4.523360 4.121013 5.433401 4.375990 0.000000 7.437928 2.154201 9.895870 3.320835 4.515018 5.275826 6.911790 2.267118 1.086780 2.867850 9.140934 10.580934 8.960758 4.435818 5.039692 3.418474 6.319707 6.422287 3.200813 0.000000 7.844207 2.154940 9.810338 4.095704 5.426548 5.266429 6.938297 2.259483 1.088743 3.587620 9.048889 10.386809 9.138734 4.808008 5.566298 4.558850 6.616454 6.308934 2.609055 1.829036 0.000000 6.767144 3.037722 9.632287 2.121623 4.372219 2.961823 5.252930 2.169925 3.528102 1.121146 8.440111 9.847459 7.928496 2.783038 4.099808 3.408976 5.174642 4.290646 2.473044 3.911500 4.416522 0.000000 7.045012 2.568817 10.058746 2.129045 4.050760 4.182146 6.156834 2.184209 2.828769 1.116009 9.036473 10.515121 8.493795 3.429090 4.364338 2.765943 5.697210 5.481386 3.114261 2.733028 3.905161 1.792423 0.000000 2.881584 9.033499 2.151664 6.319221 5.303002 5.036825 2.933783 7.638447 8.128452 7.537606 1.097682 2.257095 2.216168 5.121556 4.339869 6.346923 3.139652 4.017078 7.259474 8.376987 8.137148 7.796389 8.422416 0.000000 4.538373 12.078646 2.151158 9.036697 7.727600 7.654954 5.239796 10.649672 11.223096 10.334011 2.269702 1.086481 2.845424 7.795967 6.858778 8.936972 5.485494 6.440634 10.286312 11.401003 11.301091 10.468944 11.162436 3.196991 0.000000 4.977490 11.522219 2.152162 8.888475 7.824926 7.378739 5.176383 10.135314 10.630927 10.079163 2.263529 1.087427 3.559246 7.640618 6.877779 8.922563 5.579352 6.190300 9.655590 10.920976 10.547302 10.256627 10.991766 2.598158 1.826612 0.000000 2.374603 10.625924 2.616418 7.218007 5.613798 6.341966 3.990326 9.215842 9.787685 8.620707 2.174755 2.798183 1.112609 6.131951 4.962646 6.893625 3.715501 5.358871 9.085503 9.786691 10.074382 8.813032 9.288466 3.121169 2.677721 3.872182 0.000000 2.445969 9.683108 3.385594 6.364164 5.272228 5.003772 2.609004 8.232889 9.018892 7.647457 2.158477 3.039663 1.112469 5.107998 4.253755 6.386056 2.874266 3.868162 7.966609 9.179542 9.331494 7.665586 8.432230 2.692105 3.134024 3.882981 1.788464 0.000000 5.429397 4.443192 8.520927 2.202572 2.160294 4.609175 5.599448 3.736437 3.734643 2.908534 7.760585 9.264095 7.145412 3.291686 3.243529 1.082450 4.623042 5.538332 4.584996 3.096205 4.578716 3.822495 2.657519 7.311476 9.875575 9.878674 7.760084 7.378625 0.000000 4.804728 6.859732 6.373997 4.584046 5.211125 2.103199 2.113805 5.476290 6.651611 5.215789 4.951780 5.978484 4.799058 3.290800 3.835174 5.528546 3.326744 1.102880 4.825207 7.234530 6.933020 4.870850 6.260424 4.346080 6.537872 6.187032 5.834113 4.184101 6.578599 0.000000 0.9734652 0.1576321 0.1526415 -14.01918 -14.01736 -9.99597 -9.98962 -9.98941 -9.98098 -9.97887 -9.97488 -9.96648 -9.96262 -9.95829 -9.94959 -9.93774 -7.70916 -5.73218 -5.72549 -5.71924 -1.01087 -0.99122 -0.97026 -0.91588 -0.85917 -0.83147 -0.76564 -0.72429 -0.70852 -0.66089 -0.61867 -0.61287 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AuxInfo=1/0/N:10,9,12,13,18,16,8,11,15,14,17,6,7,5,4,2,3,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:30SOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2;s2s8;s4s8;s3;s3s11;s1s11;s4s6;s5s14;s4s5;s1s7s15;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.601691 0.000000 3.524486 10.836062 0.000000 5.052409 3.814480 7.886461 0.000000 3.346682 5.919171 6.475502 2.302499 0.000000 4.676744 4.818732 6.901830 2.477131 3.648325 0.000000 2.765845 7.094123 4.670549 4.084443 3.770706 2.451624 0.000000 7.114767 1.507286 9.371441 2.486897 4.591053 3.414099 5.611247 0.000000 7.837129 1.513602 9.931033 3.424748 5.149345 4.703563 6.666413 1.496257 0.000000 6.497029 2.543178 9.209043 1.474384 3.725554 3.093581 5.214224 1.524856 2.631291 0.000000 2.846774 9.914445 1.512398 6.930238 5.775468 5.659844 3.323436 8.428740 9.169222 8.208074 0.000000 4.193551 11.312954 1.508349 8.421465 7.254503 7.037191 4.700074 9.841937 10.565135 9.677542 1.500937 0.000000 1.899206 9.749009 2.565111 6.406775 5.081178 5.322113 2.908937 8.241987 9.091731 7.754052 1.507715 2.611602 0.000000 4.107320 4.683095 6.779747 1.395829 2.334093 1.361897 2.709740 3.212627 4.304783 2.553762 5.701493 7.174175 5.213254 0.000000 2.807701 5.870930 5.777648 2.252172 1.406414 2.495895 2.401723 4.405472 5.246105 3.689350 4.837380 6.336806 4.206735 1.432018 0.000000 4.632321 4.769287 7.663807 1.405668 1.344758 3.571106 4.499723 3.575605 4.093895 2.591750 6.898663 8.394948 6.273173 2.238272 2.169362 0.000000 1.809428 7.004522 4.576126 3.572213 2.597753 2.867426 1.365082 5.503139 6.397677 4.930137 3.501214 4.987601 2.835456 2.416083 1.420163 3.577820 0.000000 4.040769 6.117035 5.883784 3.611912 4.107962 1.363750 1.372215 4.701786 5.906052 4.430581 4.533362 5.835189 4.258734 2.259034 2.727385 4.435450 2.361533 0.000000 6.930651 2.198644 8.907878 2.858028 4.868413 2.888231 5.103913 1.096913 2.245418 2.225873 7.903934 9.259055 7.837424 3.093420 4.369547 4.085726 5.239369 4.068253 0.000000 7.907979 2.208996 10.176729 3.511554 4.962379 5.271201 7.088570 2.250263 1.097805 2.847758 9.500394 10.926125 9.333494 4.609062 5.352551 3.828233 6.616190 6.475829 3.176304 0.000000 8.154501 2.210472 9.889897 4.202124 5.742346 5.128310 6.946404 2.247470 1.095898 3.583147 9.207365 10.535339 9.307868 4.861624 5.742104 4.844381 6.758188 6.201888 2.569361 1.858777 0.000000 6.821039 2.950606 9.575115 2.106582 4.325702 2.991930 5.255374 2.158432 3.476416 1.104305 8.446588 9.889470 7.916663 2.809623 4.073660 3.325191 5.169650 4.319320 2.543891 3.820091 4.383995 0.000000 7.092431 2.660649 9.952635 2.105020 4.013368 4.139912 6.123519 2.163764 2.745663 1.103529 9.026679 10.515058 8.502181 3.418233 4.326216 2.706862 5.671046 5.448966 3.116420 2.571223 3.821163 1.789659 0.000000 3.108244 9.087254 2.195711 6.370968 5.502996 4.964227 2.839430 7.627495 8.351924 7.557721 1.096000 2.240710 2.214718 5.124159 4.456643 6.492290 3.217587 3.864827 7.031831 8.762966 8.322662 7.813619 8.431032 0.000000 4.547048 12.121710 2.205591 9.060204 7.787981 7.694895 5.277126 10.633413 11.415018 10.351050 2.252064 1.098084 2.823580 7.809655 6.909043 8.980522 5.525162 6.463109 10.080042 11.743201 11.450285 10.507766 11.164788 3.172033 0.000000 5.084962 11.545736 2.211220 8.925671 7.950781 7.378433 5.183432 10.114000 10.811704 10.098154 2.251975 1.096860 3.555197 7.655342 6.961582 9.013624 5.645936 6.157175 9.443310 11.253317 10.685414 10.302684 10.987850 2.561170 1.858785 0.000000 2.420162 10.723103 2.719150 7.257510 5.730185 6.325024 3.943312 9.217238 10.045775 8.642682 2.169866 2.753255 1.102194 6.132401 5.026215 6.988253 3.733589 5.291221 8.866333 10.220722 10.291795 8.803302 9.327889 3.121763 2.565645 3.822409 0.000000 2.451724 9.516188 3.485271 6.227735 5.212625 4.858365 2.462219 8.023341 9.021687 7.487399 2.156495 3.154322 1.101919 4.953302 4.160804 6.286392 2.774347 3.698827 7.562239 9.338888 9.291796 7.500752 8.293053 2.574550 3.292754 3.948872 1.815160 0.000000 5.500970 4.811763 8.539096 2.183835 2.158100 4.566811 5.583908 3.883753 4.109282 2.900271 7.869776 9.355851 7.229729 3.275592 3.228316 1.088587 4.615067 5.505122 4.615259 3.568660 4.933727 3.716332 2.579905 7.490600 9.930766 9.993018 7.880926 7.295190 0.000000 4.862540 6.577561 6.232653 4.539874 5.200723 2.095803 2.097082 5.265253 6.512661 5.151225 4.818872 5.941406 4.705563 3.256421 3.820251 5.476274 3.327523 1.093478 4.475210 7.200661 6.726358 4.897983 6.215504 4.105309 6.558067 6.113692 5.730662 4.011543 6.530341 0.000000 0.9454466 0.1571591 0.1494778 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= 198 199 199 199 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7896 LenP2D= 25320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.66D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1192.48071197562 -1192.46797537897 0.012736596646 -1192.62532890836 -0.157353529391 -1192.63453057714 -0.009201668783 -1192.66247033386 -0.027939756720 -1192.66627911223 -0.003808778363 -1192.66649005269 -0.000210940468 -1192.66651261828 -0.000022565589 -1192.66651685299 -0.000004234709 -1192.66658826800 -0.000071415006 -1192.66658820255 0.000000065445 -1192.66658843060 -0.000000228042 -1192.66658856877 -0.000000138175 -1192.66658858613 -0.000000017356 -1192.66658858658 -0.000000000454 -1192.66658858667 -0.000000000092 -1192.66658858670 -0.000000000025 -1192.66658859 17 1.188568094811e+03 -5.526105135695e+03 1.781644027638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30759113e-01 -7.08176037e-01 1.93055186e-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 27 28 29 30 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001567144 0.043789343 0.013037962 -0.037240336 -0.012680694 0.003152254 0.004330951 0.036346670 -0.013046625 0.005569471 0.007294197 0.004148021 0.004813073 0.008056312 0.000606416 -0.015395907 0.005045063 0.001649114 -0.005261826 -0.021069995 -0.003139203 0.011033834 -0.000389880 0.004139518 0.007961305 0.005044574 -0.007326848 -0.001869399 -0.006977171 0.008369517 0.001701576 -0.015298839 0.000573669 0.001815013 -0.010960015 -0.002456430 0.017789629 -0.022130601 0.008360400 0.017472408 0.002222785 0.000130863 -0.025575030 -0.006878359 -0.000047063 0.004241858 -0.023142130 -0.002880562 -0.011501697 -0.006475841 -0.000859618 0.011193176 0.003496653 0.000356586 0.002380526 0.001794347 -0.001930029 0.003437242 0.006596167 0.004837563 0.003835876 -0.001184407 -0.005201699 0.002470334 0.008552101 -0.004726800 0.005855981 -0.001704170 -0.006149658 0.001109386 -0.003370038 0.001464311 0.003271813 -0.002873389 0.008347454 -0.001403697 -0.006191148 -0.004678912 -0.004264117 -0.000876107 -0.005515604 -0.004849296 0.005127553 -0.003151651 -0.002561270 0.002848843 0.000874404 -0.001928020 0.005988175 0.001062651 0.043789343 0.010681657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.68180249199 -1192.68184913275 -0.000046640766 -1192.68184887019 0.000000262561 -1192.68184945660 -0.000000586412 -1192.68184953559 -0.000000078987 -1192.68184955165 -0.000000016063 -1192.68184955300 -0.000000001351 -1192.68184955315 -0.000000000149 -1192.68184955319 -0.000000000034 -1192.68184955 9 1.188140731384e+03 -5.504891038073e+03 1.771333035382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22727 0.97886 1.00645 1.09300 0.85560 1.78840 1.79712 1.80873 0.21215 0.21095 0.20918 0.57492 0.68473 0.83161 0.26294 0.52769 0.87458 1.13277 0.85891 0.98111 0.96480 0.95634 1.10444 1.23701 0.29129 0.34032 0.42191 1.13277 0.85893 0.98047 0.96299 1.04648 0.96339 1.28868 0.29751 0.30329 0.45629 1.15922 0.83098 0.83147 0.70039 0.97672 0.99180 1.11479 0.07962 0.06812 0.39838 1.15986 0.83021 0.89367 0.77536 0.95746 1.05203 0.88440 -0.00534 0.21808 0.28214 1.15976 0.83031 0.88779 0.74202 1.05520 0.99318 0.88036 0.10434 0.08766 0.28231 1.15970 0.83037 0.87847 0.75070 1.11777 0.94158 0.88249 0.22184 -0.05855 0.29203 1.17442 0.81409 0.76730 0.50936 0.74787 0.91857 0.89759 0.03520 0.10919 0.02118 1.17441 0.81426 0.76523 0.61062 0.79823 0.85101 0.94506 0.11663 0.10636 0.17912 1.17430 0.81421 0.73935 0.66130 0.78001 0.95582 0.91679 0.08445 0.18985 0.10353 1.17444 0.81411 0.76842 0.48062 0.89871 0.77395 0.88581 0.05947 0.06414 0.04090 1.17440 0.81425 0.76361 0.60719 0.89999 0.74280 0.95144 0.09844 0.09987 0.20738 1.17434 0.81415 0.72445 0.79873 0.85553 0.89420 0.90084 0.19948 0.20755 0.13856 1.17428 0.81405 0.76775 0.27117 0.85735 0.89895 0.83968 0.02724 0.01956 0.19882 1.17425 0.81392 0.75704 0.36999 0.92159 0.85425 0.85070 -0.18393 0.12539 0.20777 1.17443 0.81416 0.78152 0.43179 0.90978 0.83904 0.81429 0.12425 0.12272 0.20791 1.17442 0.81394 0.74903 0.68507 0.90596 0.87218 0.77730 0.08744 0.03754 0.23988 1.17446 0.81422 0.78238 0.47586 0.83959 0.94744 0.77027 0.20538 0.16311 0.20634 0.51273 0.20880 0.51321 0.27079 0.51270 0.25564 0.50806 0.22551 0.50947 0.27207 0.51403 0.20650 0.51343 0.27122 0.51311 0.26106 0.50679 0.22565 0.49997 0.21339 0.51128 0.21608 0.51489 0.23548 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 28 29 30 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.314752 -0.288897 -0.290786 -0.151500 -0.047853 -0.022901 -0.016402 0.005218 -0.360911 -0.419604 0.039441 -0.359363 -0.707804 0.131153 0.109029 -0.219883 -0.342758 -0.379054 0.278468 0.215993 0.231657 0.266434 0.218460 0.279462 0.215351 0.225832 0.267566 0.286644 0.272631 0.249627 0.00000 -3.94953199e-01 -6.81508494e-01 1.78463949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0039 -1.7322 0.4536 2.0528 -109.9241 -117.8309 -110.5849 -25.7797 1.2538 1.5822 2.8559 -5.0509 2.1950 -25.7797 1.2538 1.5822 125.2743 -53.7981 -41.7694 -33.3616 -9.7209 39.7303 -35.1684 -23.0939 -13.7394 25.8552 -8125.7799 -878.9048 -733.9295 -698.2542 43.4871 -113.7580 -105.7325 102.5788 -102.3035 -1447.1672 -1353.6238 -281.1504 46.2167 16.3526 -80.5161 0 -1192.6818496 7.418E-9 2.794E-5 2.123266,-3.7552236,1.6319576,-19.1665648,0.9321735,1.1763249 C01 [X(C11H12N4O2S1)] -0.3949532 -0.6815085 0.1784639 @ -0.000072649 -0.000029667 -0.000015739 0.000032060 0.000035455 -0.000009757 0.000013609 -0.000033352 0.000022685 0.000030401 0.000002118 -0.000032406 0.000001861 -0.000044662 -0.000035293 0.000026009 0.000006767 0.000024361 -0.000033650 0.000017084 0.000033527 0.000022874 -0.000002232 0.000025244 -0.000050336 -0.000031513 0.000012241 -0.000024716 -0.000006803 -0.000055543 -0.000053981 0.000018318 -0.000011472 0.000020586 0.000005667 -0.000004578 0.000009458 -0.000036196 0.000013650 -0.000036772 -0.000026060 0.000028476 -0.000037548 0.000078772 0.000019581 0.000021886 -0.000002938 0.000045115 0.000117456 -0.000004009 -0.000008965 -0.000013077 0.000014183 -0.000078162 -0.000000395 0.000005985 -0.000005946 0.000005560 0.000003886 0.000003455 0.000007131 -0.000002782 -0.000002477 -0.000013697 -0.000001323 0.000002492 0.000007830 0.000000032 0.000009029 0.000014081 0.000013717 -0.000013582 -0.000003688 0.000007200 0.000007813 -0.000012651 0.000005235 -0.000001841 0.000003375 0.000004713 -0.000007808 0.000018738 0.000011143 0.000014464 -0.000000206 -0.000003210 -0.000002095 0.000000453 -0.000005528 0.000023533 252.20829999999984 AuxInfo=1/0/N:10,9,12,13,18,16,8,11,15,14,17,6,7,5,4,2,3,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:30SOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2;s2s8;s4s8;s3;s3s11;s1s11;s4s6;s5s14;s4s5;s1s7s15;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000256161 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20829999999984 0 1 AuxInfo=1/0/N:10,9,12,13,18,16,8,11,15,14,17,6,7,5,4,2,3,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:30SOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2;s2s8;s4s8;s3;s3s11;s1s11;s4s6;s5s14;s4s5;s1s7s15;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29683.inp" -scrdir="/scratch/" chk=000256161-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256161 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 32 16 16 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 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 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| 0.000114 0.000039 0.104643 0.031461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.925647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.7353765933 212 492 212 69 69 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 30 30 30 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 0 0 0 252.20829999999984 AuxInfo=1/0/N:10,9,12,13,18,16,8,11,15,14,17,6,7,5,4,2,3,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:30SOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2;s2s8;s4s8;s3;s3s11;s1s11;s4s6;s5s14;s4s5;s1s7s15;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.601691 0.000000 3.524485 10.836062 0.000000 5.052410 3.814480 7.886461 0.000000 3.346682 5.919171 6.475503 2.302499 0.000000 4.676744 4.818733 6.901830 2.477131 3.648325 0.000000 2.765845 7.094123 4.670549 4.084443 3.770707 2.451624 0.000000 7.114767 1.507286 9.371442 2.486896 4.591053 3.414099 5.611247 0.000000 7.837129 1.513602 9.931033 3.424748 5.149345 4.703563 6.666413 1.496257 0.000000 6.497030 2.543179 9.209043 1.474383 3.725554 3.093582 5.214224 1.524856 2.631291 0.000000 2.846773 9.914445 1.512398 6.930238 5.775469 5.659843 3.323435 8.428740 9.169221 8.208074 0.000000 4.193551 11.312953 1.508349 8.421465 7.254504 7.037190 4.700074 9.841937 10.565135 9.677542 1.500937 0.000000 1.899206 9.749009 2.565111 6.406775 5.081179 5.322112 2.908937 8.241987 9.091731 7.754052 1.507715 2.611602 0.000000 4.107321 4.683095 6.779748 1.395829 2.334093 1.361897 2.709741 3.212627 4.304783 2.553762 5.701493 7.174175 5.213255 0.000000 2.807701 5.870930 5.777648 2.252173 1.406415 2.495894 2.401723 4.405472 5.246106 3.689351 4.837380 6.336806 4.206734 1.432018 0.000000 4.632322 4.769287 7.663808 1.405668 1.344758 3.571106 4.499724 3.575605 4.093895 2.591749 6.898664 8.394948 6.273173 2.238273 2.169362 0.000000 1.809428 7.004522 4.576125 3.572213 2.597754 2.867426 1.365082 5.503139 6.397677 4.930137 3.501214 4.987601 2.835456 2.416083 1.420162 3.577820 0.000000 4.040770 6.117035 5.883785 3.611912 4.107963 1.363750 1.372216 4.701786 5.906053 4.430581 4.533362 5.835189 4.258734 2.259034 2.727385 4.435450 2.361533 0.000000 6.930651 2.198644 8.907877 2.858028 4.868412 2.888231 5.103913 1.096913 2.245418 2.225874 7.903933 9.259055 7.837424 3.093420 4.369547 4.085725 5.239368 4.068253 0.000000 7.907979 2.208995 10.176729 3.511554 4.962379 5.271201 7.088570 2.250263 1.097805 2.847758 9.500394 10.926125 9.333494 4.609062 5.352552 3.828233 6.616190 6.475830 3.176304 0.000000 8.154501 2.210472 9.889897 4.202124 5.742346 5.128310 6.946405 2.247471 1.095898 3.583148 9.207365 10.535339 9.307868 4.861624 5.742105 4.844381 6.758188 6.201888 2.569362 1.858776 0.000000 6.821040 2.950606 9.575115 2.106582 4.325702 2.991931 5.255375 2.158431 3.476416 1.104305 8.446588 9.889470 7.916663 2.809623 4.073661 3.325191 5.169650 4.319320 2.543890 3.820090 4.383996 0.000000 7.092431 2.660649 9.952636 2.105020 4.013368 4.139912 6.123520 2.163764 2.745663 1.103528 9.026679 10.515058 8.502181 3.418233 4.326217 2.706863 5.671047 5.448967 3.116420 2.571223 3.821163 1.789658 0.000000 3.108244 9.087254 2.195711 6.370969 5.502997 4.964227 2.839430 7.627496 8.351924 7.557721 1.096000 2.240710 2.214718 5.124159 4.456643 6.492290 3.217587 3.864828 7.031831 8.762966 8.322662 7.813619 8.431033 0.000000 4.547048 12.121710 2.205591 9.060204 7.787982 7.694894 5.277126 10.633413 11.415017 10.351050 2.252064 1.098085 2.823580 7.809655 6.909042 8.980522 5.525162 6.463110 10.080041 11.743201 11.450285 10.507766 11.164788 3.172032 0.000000 5.084962 11.545736 2.211220 8.925671 7.950782 7.378433 5.183432 10.114000 10.811704 10.098154 2.251976 1.096860 3.555197 7.655342 6.961582 9.013625 5.645936 6.157176 9.443310 11.253317 10.685415 10.302685 10.987851 2.561170 1.858785 0.000000 2.420162 10.723103 2.719150 7.257510 5.730185 6.325023 3.943312 9.217238 10.045775 8.642681 2.169867 2.753256 1.102194 6.132401 5.026215 6.988253 3.733589 5.291221 8.866332 10.220722 10.291795 8.803302 9.327889 3.121763 2.565646 3.822410 0.000000 2.451725 9.516189 3.485272 6.227735 5.212625 4.858365 2.462219 8.023341 9.021687 7.487399 2.156495 3.154323 1.101919 4.953302 4.160804 6.286393 2.774347 3.698827 7.562239 9.338888 9.291797 7.500753 8.293053 2.574551 3.292754 3.948873 1.815160 0.000000 5.500970 4.811764 8.539096 2.183835 2.158099 4.566811 5.583909 3.883754 4.109283 2.900271 7.869776 9.355850 7.229729 3.275592 3.228317 1.088587 4.615067 5.505122 4.615259 3.568661 4.933728 3.716333 2.579906 7.490600 9.930765 9.993019 7.880925 7.295189 0.000000 4.862540 6.577561 6.232653 4.539873 5.200724 2.095803 2.097082 5.265252 6.512661 5.151225 4.818872 5.941406 4.705563 3.256421 3.820251 5.476274 3.327523 1.093477 4.475210 7.200661 6.726358 4.897983 6.215503 4.105309 6.558067 6.113693 5.730662 4.011544 6.530341 0.000000 C11H12N4O2S 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 0 0 0 252.20829999999984 AuxInfo=1/0/N:10,9,12,13,18,16,8,11,15,14,17,6,7,5,4,2,3,1/CRV:5.3,6.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:30SOONN2N2N2CCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2;s2s8;s4s8;s3;s3s11;s1s11;s4s6;s5s14;s4s5;s1s7s15;s6s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9454465 0.1571591 0.1494778 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= 9316 NPrTT= 47384 LenC2= 7896 LenP2D= 25320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.66D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1192.49875323250 -1192.47794540772 0.020807824782 -1192.64746162983 -0.169516222119 -1192.65093411237 -0.003472482540 -1192.67826816089 -0.027334048514 -1192.68156502509 -0.003296864205 -1192.68183906346 -0.000274038371 -1192.68185779776 -0.000018734292 -1192.68186217235 -0.000004374598 -1192.68186299060 -0.000000818248 -1192.68186300141 -0.000000010811 -1192.68186313970 -0.000000138290 -1192.68186329292 -0.000000153219 -1192.68186331478 -0.000000021857 -1192.68186331547 -0.000000000692 -1192.68186331567 -0.000000000199 -1192.68186331565 0.000000000016 -1192.68186332 17 1.188140618341e+03 -5.504890496365e+03 1.771332638115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735116. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 5.25D+02 1.36D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 2.03D+02 2.58D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 9.01D-01 8.75D-02. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 6.44D-04 1.74D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 1.19D-07 4.26D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 1.62D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 1.97D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.328 8.804 150.669 2.010 18.390 109.608 451.699 -2.157 321.119 -7.235 74.745 195.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1661.600S 2018-02-24T21:12:46.000+01:00 -88.10810 -18.79278 -18.77452 -14.08970 -14.02785 -14.02199 -14.02043 -9.99578 -9.99511 -9.99023 -9.98195 -9.97782 -9.97562 -9.96796 -9.96279 -9.96025 -9.95424 -9.94053 -7.70901 -5.73206 -5.72659 -5.71911 -0.98285 -0.97616 -0.96375 -0.91854 -0.86002 -0.83091 -0.75087 -0.72321 -0.71069 -0.66026 -0.62532 -0.61815 -0.60975 -0.59689 -0.57660 -0.54911 -0.53114 -0.51823 -0.49414 -0.47415 -0.46103 -0.45265 -0.44867 -0.43317 -0.42641 -0.42308 -0.41362 -0.40142 -0.38947 -0.37308 -0.36192 -0.35499 -0.35173 -0.34971 -0.33059 -0.32419 -0.31495 -0.29368 -0.27910 -0.26938 -0.26178 -0.25675 -0.24727 -0.23220 -0.22116 -0.21753 -0.20832 -0.09143 -0.06253 -0.02844 -0.01384 0.00702 0.01738 0.02165 0.02984 0.05031 0.06837 0.07262 0.08194 0.08611 0.09352 0.09759 0.10557 0.10765 0.11321 0.12086 0.13377 0.13664 0.15275 0.15656 0.16555 0.17275 0.17814 0.19796 0.19977 0.20855 0.21577 0.21964 0.22713 0.23866 0.24896 0.25023 0.25893 0.26796 0.27079 0.27630 0.28150 0.28798 0.29612 0.30407 0.30648 0.31395 0.31859 0.32404 0.33328 0.33542 0.34482 0.34620 0.35157 0.35882 0.36565 0.37455 0.39522 0.39906 0.40334 0.40773 0.42038 0.42153 0.43345 0.44576 0.45515 0.47085 0.47383 0.48569 0.50170 0.52406 0.54999 0.57251 0.57907 0.58881 0.60482 0.61575 0.62591 0.64621 0.65977 0.66928 0.68591 0.69486 0.71055 0.73061 0.74973 0.78522 0.78917 0.80070 0.80667 0.81715 0.82308 0.83965 0.84919 0.86619 0.87752 0.89072 0.90008 0.93546 0.94497 0.96322 0.99370 1.02910 1.05856 1.07980 1.09273 1.10012 1.11973 1.12865 1.14167 1.15644 1.16517 1.20744 1.22428 1.24833 1.28950 1.32179 1.38290 1.42910 1.44518 1.49251 1.58613 1.60298 5.11816 5.13730 5.24864 7.46810 22.33826 22.38097 22.39055 22.43820 22.47785 22.53844 22.55358 22.57664 22.59613 22.61995 22.71002 31.45361 31.50064 31.51616 31.53782 41.46497 41.47038 191.72612 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 28 29 30 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.314836 -0.288911 -0.290802 -0.151402 -0.047834 -0.022903 -0.016369 0.005274 -0.360882 -0.419670 0.039387 -0.359329 -0.707777 0.131105 0.108938 -0.219987 -0.342834 -0.378978 0.278412 0.215992 0.231655 0.266464 0.218458 0.279479 0.215353 0.225815 0.267553 0.286661 0.272675 0.249617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N N N C C C C C C C C C C C 0.314836 -0.288911 -0.290802 -0.151402 -0.047834 -0.022903 -0.016369 0.283686 0.086766 0.065252 0.318867 0.081839 -0.153562 0.131105 0.108938 0.052689 -0.342834 -0.129361 0.00000 4.10373398e-01 -4.38730579e-01 -5.39892139e-01 2.62328288e+02 8.80443498e+00 1.50669327e+02 2.00962271e+00 1.83898769e+01 1.09608382e+02 -8.5881 -2.1128 -0.0015 -0.0008 -0.0007 2.8896 16.6280 22.8975 37.5635 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 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|A|A|A|A|A|A|A|A|A 15.1799 22.5555 37.5064 45.7613 61.6224 73.8257 112.8544 150.6642 167.3382 193.6105 235.6411 243.7651 259.8179 297.7914 341.4010 369.5545 395.0953 414.2366 417.4416 529.8496 539.9572 569.1615 626.2792 640.6124 659.1803 669.2763 697.0617 727.6358 757.0419 789.7564 799.0487 807.5217 817.5526 832.9331 872.2094 881.2009 889.9281 907.3624 921.7214 944.1536 1021.9619 1028.1615 1060.9786 1084.2181 1101.2696 1106.9176 1110.9605 1124.2403 1126.0420 1143.9946 1180.1871 1198.4810 1217.3861 1233.2130 1236.3621 1241.9553 1269.1142 1290.4325 1300.7440 1331.0513 1346.1618 1370.6043 1374.0602 1393.2194 1400.9522 1405.4282 1435.4168 1463.7492 1478.1378 1483.7138 1517.7689 1545.1603 3026.4865 3041.2509 3060.6949 3068.7507 3089.5795 3116.6702 3121.5164 3131.6665 3168.2674 3171.8218 3178.4172 3228.1847 3.5319 7.0665 5.8410 6.6459 4.2884 4.4473 6.0059 4.9286 6.8580 6.7869 3.8168 3.7448 4.6781 6.6015 3.6582 2.3817 5.0340 3.1619 4.9745 4.8242 4.9790 8.3435 7.3661 4.8139 7.7232 4.7449 5.9765 8.0740 6.1190 5.1940 4.2226 3.1510 8.7064 1.6577 2.1626 1.3270 1.6820 5.3944 1.4303 2.2988 1.1788 1.2992 2.1634 1.9033 3.2717 1.3206 1.4457 1.4938 1.4959 3.2475 2.8176 1.7869 1.3005 1.6030 1.5535 1.8638 1.2153 6.9882 4.8794 2.5454 1.4006 4.6223 1.5730 1.6511 1.9746 1.2793 2.3329 1.4207 1.1851 1.2318 8.4638 8.9924 1.0598 1.0575 1.0529 1.0539 1.1034 1.1008 1.0932 1.0974 1.1180 1.0923 1.1183 1.0985 0.0005 0.0021 0.0048 0.0082 0.0096 0.0143 0.0451 0.0659 0.1131 0.1499 0.1249 0.1311 0.1861 0.3449 0.2512 0.1916 0.4630 0.3197 0.5107 0.7980 0.8553 1.5925 1.7022 1.1640 1.9772 1.2522 1.7110 2.5187 2.0662 1.9087 1.5885 1.2106 3.4286 0.6776 0.9693 0.6071 0.7849 2.6167 0.7159 1.2074 0.7254 0.8092 1.4348 1.3182 2.3378 0.9534 1.0513 1.1124 1.1175 2.5041 2.3123 1.5122 1.1356 1.4363 1.3991 1.6938 1.1532 6.8562 4.8641 2.6570 1.4954 5.1161 1.7498 1.8882 2.2834 1.4888 2.8321 1.7935 1.5256 1.5977 11.4875 12.6495 5.7196 5.7630 5.8114 5.8473 6.2058 6.3001 6.2761 6.3412 6.6120 6.4747 6.6561 6.7450 0.6960 0.5117 2.1998 1.8546 7.6177 5.0161 1.2545 8.4936 2.9386 3.6415 1.6289 2.8622 1.0315 7.0075 1.0429 4.4548 7.9554 3.9271 5.8010 2.3961 1.8719 15.9145 1.7876 18.9672 0.6675 10.3984 22.5832 18.8618 40.1130 9.2693 16.1233 26.0282 39.9573 11.8136 3.2648 10.9297 12.0739 70.4506 11.5359 16.6529 1.3674 0.1614 13.8155 13.4267 6.7241 3.8875 9.1279 12.3488 7.6222 50.6242 20.7836 35.8688 2.3157 10.5918 28.5795 43.3797 16.1753 73.4835 52.7366 15.2790 21.7180 13.8150 0.3746 43.1075 0.6108 26.7091 37.7142 42.4466 1.1402 12.4712 212.9661 116.7992 21.0841 12.2194 36.6330 19.9507 3.7738 0.6582 4.6070 3.5056 28.0273 13.2083 21.8519 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