Gaussian 09 GINC-KIMIK2023 CBGUSER 000027815 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.21169999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,12,14,11,9,10,8,6,5,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26SOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s2;s3s4;s5;s1s8;s6s8;s7s10;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29952.inp" -scrdir="/scratch/" chk=000027815.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 7 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 9 14 5 6 7 7 8 10 11 9 10 12 11 13 13 20 21 15 16 17 22 18 23 19 24 19 25 26 1.7563 1.7921 1.3843 1.3845 1.2584 1.2584 1.3389 1.3389 1.4126 1.407 1.4579 1.4067 1.407 1.4066 1.4198 1.0902 1.09 1.3901 1.39 1.3949 1.0869 1.3951 1.0868 1.3946 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 2 2 3 3 4 5 5 9 1 1 8 6 6 8 7 7 10 9 9 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 6 8 10 4 11 11 9 10 10 8 12 12 8 11 11 10 13 13 13 20 20 12 21 21 15 16 16 17 22 22 18 23 23 19 24 24 19 25 25 18 26 26 102.0777 111.8788 105.8764 105.8699 121.4367 119.2789 119.2844 129.4703 108.1871 122.3426 121.4879 124.1277 114.3845 108.1878 129.4741 122.3381 122.0825 123.5314 114.3861 123.2726 119.4315 117.2955 123.2761 119.9304 116.7935 119.6513 119.6554 120.6934 119.6544 121.5701 118.7745 119.6469 121.3025 119.0506 120.0015 120.0069 119.9916 119.9974 120.0092 119.9933 120.0065 120.0021 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 6 5 2 2 2 2 3 3 4 4 5 5 10 10 5 5 9 9 1 1 8 8 6 6 8 8 7 7 10 10 9 9 20 20 1 1 16 16 1 1 15 15 14 14 22 22 14 14 23 23 15 15 24 24 16 16 25 25 1 1 1 1 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 14 14 5 6 8 8 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 12 15 16 8 10 9 10 8 11 10 13 10 13 1 12 1 12 6 11 6 11 13 20 13 20 7 13 7 13 12 21 12 21 11 21 11 21 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 18 26 18 26 17 26 17 26 -120.0169 60.0005 60.0007 -120.0164 0.0001 0.0004 -179.9979 -0.0006 -0.0008 179.9985 -179.9644 0.0014 0.0139 179.9797 0.016 -179.9998 -179.9809 0.0033 0.0009 -179.9984 179.9984 -0.0009 179.9783 0.227 -0.0055 -179.7567 -0.0301 -179.9988 179.9691 0.0004 -179.9708 -0.0245 -0.0026 179.9437 0.0055 -179.9424 179.7617 -0.1862 -179.9998 0.3652 0.0175 -179.6175 -179.9867 0.0464 -0.004 -179.9709 -0.0173 -179.9245 179.6279 -0.2792 -0.0097 -179.9908 179.9579 -0.0232 0.0037 -179.9749 179.9109 -0.0677 0.0098 179.9884 179.991 -0.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45569 LenC2= 7609 LenP2D= 24894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.84D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.01043 0.01521 0.01746 0.01775 0.01849 0.01861 0.01894 0.01908 0.01933 0.01940 0.01964 0.02002 0.02070 0.02152 0.02157 0.02158 0.02159 0.02179 0.02189 0.02225 0.03490 0.09636 0.15355 0.15563 0.15989 0.16000 0.16001 0.16008 0.16033 0.18741 0.20176 0.21990 0.22069 0.22518 0.23605 0.24242 0.24987 0.25000 0.25100 0.25257 0.25877 0.26325 0.28354 0.31054 0.33328 0.34805 0.34972 0.35169 0.35207 0.35265 0.35272 0.35354 0.38976 0.40539 0.40913 0.41619 0.42229 0.42413 0.42739 0.43772 0.44318 0.44759 0.45961 0.46510 0.46791 0.47573 0.49607 0.53654 0.57864 0.76360 0.80240 RFO step: Lambda=-9.59292956D-07. 1 2 3 0.00264951 0.00000452 0.00000000 0.00000244 0.00000048 0.00000048 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.42484 3.49845 2.70507 2.75465 2.44974 2.43904 2.56706 2.57958 2.77294 2.72502 2.76290 2.64580 2.71401 2.63921 2.69977 2.06583 2.06787 2.67059 2.67082 2.67299 2.06863 2.67309 2.06857 2.67355 2.06923 2.67337 2.06923 2.06981 1.77098 1.96448 1.81342 1.79968 2.17305 2.05606 2.05408 2.22345 1.92651 2.13322 2.04943 2.19558 2.03818 1.92067 2.29810 2.06441 2.12616 2.08606 2.07097 2.12242 2.08882 2.07195 2.13717 2.05156 2.09445 2.08416 2.08252 2.11474 2.08050 2.09649 2.10618 2.08070 2.09670 2.10578 2.09706 2.08758 2.09853 2.09681 2.08756 2.09881 2.09653 2.09311 2.09352 3.14136 -0.00146 1.58858 -1.61605 -0.00267 0.00268 -3.14041 0.00157 -0.00159 3.14062 3.14050 -0.00070 0.00054 -3.14066 -0.00146 3.14124 3.13969 -0.00079 0.00004 3.14111 -3.14119 -0.00012 -3.13941 0.00113 0.00097 3.14150 0.00058 -3.14139 -3.14035 0.00086 3.14051 -0.00004 -0.00071 -3.14125 -0.00024 3.14028 -3.14079 -0.00027 3.08579 -0.05090 0.00843 -3.12826 -3.08558 0.05105 -0.00815 3.12847 -0.00360 -3.14003 3.13306 -0.00337 0.00305 3.13977 -3.13355 0.00318 -0.00137 -3.13707 3.13504 -0.00067 0.00164 3.13734 -3.13505 0.00065 0.00002 0.00002 -0.00031 0.00025 0.00010 0.00009 0.00008 0.00004 -0.00005 -0.00010 -0.00002 -0.00005 -0.00004 0.00008 0.00001 0.00002 -0.00002 0.00006 -0.00008 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00014 0.00012 0.00000 -0.00016 -0.00005 0.00005 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00006 -0.00004 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00015 -0.00015 -0.00007 -0.00008 0.00009 0.00007 0.00008 0.00008 -0.00006 -0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00007 0.00021 -0.00021 -0.00008 -0.00011 -0.00007 -0.00004 0.00007 0.00009 0.00008 -0.00008 -0.00002 0.00001 0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00008 0.00001 -0.00003 0.00004 -0.00004 0.00011 -0.00007 0.00007 -0.00003 -0.00004 0.00018 -0.00017 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00005 -0.00005 0.00001 -0.00008 0.00006 0.00004 -0.00001 -0.00002 0.00037 -0.00033 -0.00005 0.00004 0.00003 -0.00006 0.00003 0.00001 -0.00004 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00156 0.00205 0.00037 0.00015 0.00082 -0.00092 -0.00051 -0.00040 0.00063 0.00052 0.00024 -0.00003 0.00000 -0.00027 0.00034 -0.00010 0.00021 -0.00023 -0.00016 -0.00007 -0.00005 0.00004 -0.00016 -0.00001 0.00033 0.00047 -0.00009 0.00018 -0.00020 0.00006 0.00029 -0.00004 0.00003 -0.00030 -0.00024 0.00010 -0.00039 -0.00004 0.00001 0.00004 0.00024 0.00027 0.00010 0.00041 -0.00011 0.00021 -0.00023 -0.00021 -0.00026 -0.00023 -0.00004 0.00006 -0.00036 -0.00025 0.00009 0.00021 0.00007 0.00018 0.00005 -0.00007 -0.00006 -0.00017 0.00050 0.00045 -0.00125 0.00111 0.00044 0.00054 0.00043 0.00027 -0.00029 -0.00041 -0.00031 0.00019 0.00004 0.00009 -0.00010 -0.00005 -0.00004 0.00003 -0.00006 0.00010 -0.00003 -0.00017 0.00003 -0.00011 0.00001 0.00019 0.00001 -0.00002 -0.00015 0.00020 0.00017 -0.00047 -0.00006 -0.00012 0.00017 -0.00015 -0.00006 0.00021 -0.00031 0.00026 0.00005 0.00016 0.00003 -0.00019 -0.00014 -0.00003 0.00018 -0.00008 0.00020 -0.00012 -0.00016 0.00005 0.00010 -0.00147 0.00129 0.00021 -0.00011 -0.00009 0.00021 -0.00016 -0.00008 0.00023 -0.00002 -0.00022 0.00024 0.00010 -0.00003 -0.00007 -0.00001 0.00021 -0.00020 -0.00296 -0.00381 0.00340 0.00393 0.00372 -0.00363 -0.00111 -0.00229 0.00206 0.00092 0.00028 0.00083 0.00003 0.00058 -0.00149 -0.00072 -0.00018 0.00059 0.00012 0.00110 -0.00099 -0.00001 0.00003 0.00021 -0.00082 -0.00063 0.00142 0.00087 0.00019 -0.00035 -0.00040 -0.00029 0.00013 0.00024 0.00048 0.00038 0.00030 0.00019 -0.00004 -0.00004 -0.00062 -0.00061 -0.00024 -0.00119 0.00023 -0.00072 0.00067 0.00085 0.00067 0.00085 0.00010 0.00001 0.00105 0.00097 -0.00034 -0.00075 -0.00053 -0.00094 -0.00004 0.00037 0.00005 0.00045 0.00040 0.00038 -0.00104 0.00089 0.00036 0.00043 0.00036 0.00023 -0.00022 -0.00032 -0.00023 0.00012 0.00003 0.00009 -0.00007 -0.00002 -0.00004 0.00006 -0.00007 0.00008 -0.00002 -0.00012 0.00002 -0.00009 0.00001 0.00015 0.00001 -0.00001 -0.00023 0.00021 0.00014 -0.00044 -0.00010 -0.00001 0.00011 -0.00008 -0.00008 0.00017 -0.00013 0.00009 0.00005 0.00018 -0.00002 -0.00016 -0.00015 0.00002 0.00013 -0.00007 0.00013 -0.00006 -0.00012 0.00004 0.00008 -0.00110 0.00096 0.00015 -0.00008 -0.00007 0.00014 -0.00014 -0.00006 0.00020 -0.00003 -0.00016 0.00019 0.00010 -0.00003 -0.00007 -0.00002 0.00017 -0.00015 -0.00140 -0.00176 0.00377 0.00408 0.00454 -0.00455 -0.00162 -0.00269 0.00269 0.00144 0.00052 0.00080 0.00003 0.00031 -0.00115 -0.00082 0.00003 0.00036 -0.00004 0.00102 -0.00104 0.00002 -0.00013 0.00020 -0.00049 -0.00016 0.00133 0.00105 -0.00001 -0.00029 -0.00010 -0.00034 0.00017 -0.00007 0.00024 0.00048 -0.00008 0.00015 -0.00003 0.00000 -0.00037 -0.00035 -0.00015 -0.00078 0.00013 -0.00051 0.00043 0.00064 0.00041 0.00062 0.00006 0.00007 0.00070 0.00071 -0.00025 -0.00055 -0.00047 -0.00076 0.00000 0.00030 -0.00001 0.00028 3.42525 3.49882 2.70403 2.75554 2.45010 2.43947 2.56742 2.57981 2.77271 2.72469 2.76267 2.64591 2.71404 2.63930 2.69970 2.06582 2.06783 2.67066 2.67075 2.67307 2.06862 2.67297 2.06859 2.67346 2.06924 2.67352 2.06924 2.06980 1.77075 1.96469 1.81356 1.79925 2.17295 2.05605 2.05418 2.22337 1.92643 2.13339 2.04929 2.19566 2.03823 1.92085 2.29809 2.06425 2.12601 2.08608 2.07110 2.12235 2.08894 2.07189 2.13706 2.05160 2.09453 2.08306 2.08349 2.11489 2.08043 2.09642 2.10633 2.08056 2.09664 2.10597 2.09704 2.08741 2.09872 2.09691 2.08752 2.09874 2.09652 2.09328 2.09337 3.13996 -0.00322 1.59235 -1.61197 0.00187 -0.00187 3.14115 -0.00112 0.00110 -3.14113 3.14102 0.00010 0.00057 -3.14035 -0.00261 3.14042 3.13973 -0.00043 0.00000 -3.14106 3.14096 -0.00009 -3.13954 0.00132 0.00048 3.14134 0.00191 -3.14034 -3.14036 0.00057 3.14040 -0.00037 -0.00054 -3.14132 0.00000 3.14076 -3.14087 -0.00012 3.08576 -0.05090 0.00806 -3.12861 -3.08572 0.05027 -0.00803 3.12796 -0.00316 -3.13939 3.13347 -0.00275 0.00310 3.13985 -3.13285 0.00389 -0.00162 -3.13761 3.13457 -0.00142 0.00165 3.13764 -3.13506 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000055 0.009537 0.002649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.662760e-06 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 1 1 2 2 3 4 5 6 7 8 8 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 9 14 5 6 7 7 8 10 11 9 10 12 11 13 13 20 21 15 16 17 22 18 23 19 24 19 25 26 1.8123 1.8513 1.4315 1.4577 1.2963 1.2907 1.3584 1.3651 1.4674 1.442 1.4621 1.4001 1.4362 1.3966 1.4287 1.0932 1.0943 1.4132 1.4133 1.4145 1.0947 1.4145 1.0946 1.4148 1.095 1.4147 1.095 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 5 2 2 3 3 4 5 5 9 1 1 8 6 6 8 7 7 10 9 9 13 11 11 12 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 6 8 10 4 11 11 9 10 10 8 12 12 8 11 11 10 13 13 13 20 20 12 21 21 15 16 16 17 22 22 18 23 23 19 24 24 19 25 25 18 26 26 101.4694 112.5565 103.9016 103.1142 124.5064 117.8036 117.6899 127.3945 110.381 122.2245 117.4235 125.7974 116.779 110.0464 131.6717 118.2819 121.8197 119.5224 118.6579 121.6056 119.6803 118.714 122.451 117.5459 120.003 119.4138 119.3197 121.1654 119.2039 120.12 120.6755 119.2153 120.132 120.6521 120.1528 119.6094 120.2371 120.1384 119.6083 120.2527 120.1225 119.9266 119.9501 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 14 14 9 9 6 5 2 2 2 2 3 3 4 4 5 5 10 10 5 5 9 9 1 1 8 8 6 6 8 8 7 7 10 10 9 9 20 20 1 1 16 16 1 1 15 15 14 14 22 22 14 14 23 23 15 15 24 24 16 16 25 1 1 1 1 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 14 14 5 6 8 8 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 12 15 16 8 10 9 10 8 11 10 13 10 13 1 12 1 12 6 11 6 11 13 20 13 20 7 13 7 13 12 21 12 21 11 21 11 21 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 18 26 18 26 17 26 17 179.9867 -0.0834 91.0187 -92.5928 -0.153 0.1536 180.0675 0.0901 -0.0913 -180.056 179.9375 -0.0402 0.0309 -179.9467 -0.0839 179.9798 179.8911 -0.0451 0.0022 -180.0278 180.0233 -0.0066 -179.8749 0.0646 0.0554 179.9948 0.0335 -179.9886 -179.9288 0.049 179.9378 -0.0021 -0.0406 -179.9805 -0.0138 179.9246 -179.9539 -0.0154 176.8028 -2.9163 0.4829 -179.2361 -176.7904 2.9248 -0.4672 179.248 -0.2061 -179.9105 179.5113 -0.1931 0.1745 179.8958 -179.5392 0.1822 -0.0782 -179.7407 179.6243 -0.0382 0.0942 179.7566 -179.6254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.21169999999984 AuxInfo=1/0/N:19,17,18,15,16,13,12,14,11,9,10,8,6,5,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26SOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s2;s3s4;s5;s1s8;s6s8;s7s10;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.559191 0.000000 6.843757 5.572778 0.000000 6.828633 4.101121 2.195237 0.000000 3.209204 1.384293 5.858883 4.844766 0.000000 5.015256 1.384453 4.266612 2.719118 2.293755 0.000000 6.132031 4.336897 1.258421 1.258400 4.728048 3.012913 0.000000 2.765114 2.173220 4.815979 4.234568 1.338872 2.266469 3.811225 0.000000 1.756345 3.559106 5.113426 5.107782 2.483380 3.600643 4.375854 1.406995 0.000000 4.133651 2.173282 3.598019 2.777038 2.266433 1.338905 2.467056 1.457949 2.509999 0.000000 4.719533 3.559241 2.305999 2.306045 3.600621 2.483488 1.412554 2.509982 2.963310 1.407038 0.000000 2.799276 4.468915 4.225320 4.793149 3.662977 4.083432 3.793057 2.364914 1.406727 2.768190 2.487143 0.000000 4.126704 4.468923 2.806022 3.608630 4.083351 3.663009 2.483777 2.768139 2.487170 2.364907 1.406649 1.419755 0.000000 1.792056 5.665791 7.304445 7.547344 4.401459 6.000712 6.748519 3.850869 2.759230 5.040141 5.394852 3.303911 4.605721 0.000000 2.758353 5.509055 7.262113 7.359332 4.408777 5.830150 6.662818 3.973099 3.231272 5.003579 5.407598 3.770720 4.819376 1.390066 0.000000 2.758382 6.990474 8.081319 8.603933 5.709822 7.258720 7.688902 5.071135 3.819910 6.203536 6.367194 4.038382 5.361113 1.390032 2.416002 0.000000 4.058642 6.746913 8.010968 8.280450 5.732729 6.986010 7.545720 5.266965 4.508912 6.154080 6.397090 4.793734 5.731184 2.407656 1.394917 2.789809 0.000000 4.058741 8.002422 8.760642 9.404084 6.784512 8.216101 8.465644 6.137841 4.947955 7.163982 7.226646 5.007213 6.193892 2.407662 2.789707 1.395063 2.415871 0.000000 4.572085 7.896996 8.728072 9.257529 6.793966 8.096819 8.400768 6.219550 5.229679 7.142408 7.239623 5.329714 6.357220 2.780029 2.415849 2.416124 1.394645 1.394872 0.000000 2.970945 5.515313 4.840993 5.727126 4.606070 5.173630 4.633618 3.368161 2.162092 3.856469 3.441573 1.090212 2.150320 3.137385 3.818069 3.495790 4.661905 4.402100 4.912564 0.000000 4.943368 5.517515 2.544762 3.988183 5.173353 4.610142 2.740701 3.855713 3.437506 3.371049 2.167215 2.144534 1.090011 5.225901 5.463737 5.771107 6.201049 6.473753 6.669383 2.411061 0.000000 2.914883 4.645668 6.912335 6.722794 3.664437 5.030152 6.177056 3.408215 3.053846 4.377605 4.966508 3.788677 4.658749 2.166964 1.086928 3.409083 2.141698 3.876443 3.392406 4.131665 5.434771 0.000000 2.910094 7.390663 8.374351 8.977664 6.075591 7.658264 8.023207 5.413934 4.085872 6.567070 6.691365 4.245684 5.610665 2.164052 3.407241 1.086806 3.876506 2.144713 3.394517 3.577174 5.968025 4.318831 0.000000 4.912618 6.959313 8.243961 8.406221 6.097404 7.177016 7.766193 5.722230 5.174845 6.469395 6.730009 5.458498 6.218201 3.392847 2.154266 3.875942 1.086134 3.400080 2.153859 5.445641 6.684375 2.461339 4.962630 0.000000 4.912759 9.020246 9.502918 10.295177 7.784146 9.206614 9.300245 7.099612 5.844560 8.109650 8.085872 5.788574 6.961842 3.392830 3.875787 2.154379 3.400005 1.086081 2.154037 5.045524 7.128305 4.962506 2.466008 4.296860 0.000000 5.658081 8.853456 9.449750 10.056378 7.798760 9.016788 9.195255 7.225007 6.265684 8.075842 8.106677 6.279989 7.219144 3.866026 3.400021 3.400227 2.153857 2.153948 1.085997 5.823705 7.442413 4.285867 4.288665 2.480608 2.480660 0.000000 0.6694593 0.1952837 0.1728627 -14.09739 -14.09416 -10.00745 -9.99932 -9.99843 -9.99792 -9.97474 -9.96802 -9.96488 -9.93674 -9.93621 -9.93319 -9.93276 -9.93168 -7.73353 -5.75689 -5.75091 -5.74231 -1.15177 -1.14966 -0.97870 -0.88587 -0.88185 -0.83066 -0.80796 -0.79802 -0.75392 -0.71369 -0.70634 -0.66067 -0.65394 -0.63001 -0.58326 -0.57446 -0.54420 -0.53384 -0.50531 -0.50304 -0.50013 -0.49231 -0.47757 -0.45958 -0.44452 -0.44235 -0.43215 -0.41567 -0.40906 -0.39516 -0.39004 -0.38742 -0.37251 -0.35462 -0.34471 -0.33674 -0.32182 -0.31524 -0.30398 -0.28933 -0.27675 -0.27268 -0.26538 -0.26391 -0.26020 -0.23664 -0.23002 -0.16908 -0.11988 -0.07407 -0.07226 -0.06697 -0.05347 0.00437 0.01425 0.02156 0.04333 0.06695 0.07143 0.08482 0.09622 0.10589 0.11265 0.11739 0.11938 0.12011 0.13225 0.14735 0.16255 0.16970 0.17762 0.19211 0.20103 0.21238 0.21492 0.23107 0.23497 0.24795 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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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12969 -18.91924 -18.80086 -18.80004 -14.22581 -14.09739 -14.09416 -10.00745 -9.99932 -9.99843 -9.99792 -9.97474 -9.96802 -9.96488 -9.93674 -9.93621 -9.93319 -9.93276 -9.93168 -7.73353 -5.75689 -5.75091 -5.74231 -1.15177 -1.14966 -0.97870 -0.88587 -0.88185 -0.83066 -0.80796 -0.79802 -0.75392 -0.71369 -0.70634 -0.66067 -0.65394 -0.63001 -0.58326 -0.57446 -0.54420 -0.53384 -0.50531 -0.50304 -0.50013 -0.49231 -0.47757 -0.45958 -0.44452 -0.44235 -0.43215 -0.41567 -0.40906 -0.39516 -0.39004 -0.38742 -0.37251 -0.35462 -0.34471 -0.33674 -0.32182 -0.31524 -0.30398 -0.28933 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4.352907 4.352804 2.512632 2.513182 0.000000 0.6608945 0.1870219 0.1538938 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45569 LenC2= 7498 LenP2D= 24392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.19D-04 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= 204 204 204 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1247.71812462209 -1247.76452454540 -0.046399923311 -1246.73564144125 1.028883104153 -1247.91237855472 -1.176737113475 -1247.89487389436 0.017504660357 -1247.98986763989 -0.094993745526 -1248.06881810197 -0.078950462078 -1248.09552944798 -0.026711346015 -1248.10605327305 -0.010523825068 -1248.11178199481 -0.005728721759 -1248.11261531078 -0.000833315972 -1248.11263018486 -0.000014874078 -1248.11263842169 -0.000008236827 -1248.11264310050 -0.000004678818 -1248.11264524904 -0.000002148536 -1248.11267890594 -0.000033656903 -1248.11267856217 0.000000343769 -1248.11267905305 -0.000000490876 -1248.11267913831 -0.000000085261 -1248.11267921272 -0.000000074409 -1248.11267922943 -0.000000016713 -1248.11267923020 -0.000000000770 -1248.11267923029 -0.000000000089 -1248.11267923030 -0.000000000011 -1248.11267923034 -0.000000000035 -1248.11267923 25 1.244588968416e+03 -5.804466066981e+03 1.874325417992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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. -3.12733026e+00 -1.00048294e+00 -5.25849619e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008627955 0.031432755 -0.023008090 0.003730891 0.020501487 0.006051962 -0.005663224 -0.051056874 -0.013124620 0.026564860 0.033338716 0.018116199 -0.036689572 0.027748239 -0.008642437 0.044034940 -0.009336398 0.016070445 0.006239294 -0.003793528 0.001779848 0.016790786 -0.005343088 0.000908382 0.010504237 -0.029441066 0.003005530 -0.004434214 0.009617790 -0.000551823 -0.041394429 0.001286519 -0.016673034 -0.006321192 0.005180469 -0.000269123 0.009748572 -0.009050028 0.003286589 0.002994993 -0.007091416 -0.001450061 0.007374715 0.005046015 0.015148085 -0.007467457 -0.003279704 -0.015027521 0.000786092 -0.000136329 0.010504302 -0.009593649 -0.004415484 -0.003327326 -0.009515475 -0.007208257 0.006842487 -0.003319090 -0.000360532 -0.001056820 0.004895128 -0.002980971 0.000884288 0.004965349 0.003947708 0.000178792 0.002021771 0.000913270 -0.005825648 0.001001677 0.000562442 0.005970608 -0.004349909 -0.002804048 -0.003298138 -0.004277139 -0.003277688 0.003507124 0.051056874 0.014560017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1248.14175535821 -1248.14182304001 -0.000067681804 -1248.14182168777 0.000001352240 -1248.14182314977 -0.000001461994 -1248.14182308474 0.000000065028 -1248.14174291102 0.000080173718 -1248.14173669005 0.000006220972 -1248.14174324657 -0.000006556518 -1248.14174310702 0.000000139542 -1248.14174338814 -0.000000281113 -1248.14174348843 -0.000000100290 -1248.14174348897 -0.000000000543 -1248.14174348913 -0.000000000161 -1248.14174348913 -0.000000000001 -1248.14174348913 -0.000000000003 -1248.14174349 15 1.243303332239e+03 -5.740292457092e+03 1.843149956309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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. (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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145193 -18.905445 -18.804101 -18.801724 -14.217319 -14.102602 -14.098370 -10.004442 -10.001763 -10.001054 -10.000671 -9.977299 -9.969879 -9.962246 -9.950264 -9.950227 -9.946317 -9.946134 -9.945888 -7.746066 -5.769212 -5.763622 -5.755953 -1.113225 -1.099850 -0.957579 -0.867876 -0.866043 -0.824703 -0.795728 -0.784174 -0.741759 -0.716100 -0.698809 -0.655168 -0.644212 -0.614562 -0.586234 -0.574468 -0.543445 -0.518826 -0.500196 -0.496366 -0.488943 -0.478081 -0.459137 -0.453473 -0.443339 -0.440158 -0.437195 -0.414223 -0.411511 -0.387288 -0.378008 -0.377728 -0.371948 -0.357597 -0.344408 -0.336471 -0.330446 -0.323417 -0.298436 -0.293104 -0.282188 -0.268880 -0.267264 -0.266900 -0.259512 -0.239765 -0.234474 -0.163035 -0.127177 -0.088641 -0.079397 -0.065748 -0.052423 -0.034586 -0.019226 -0.001346 0.019342 0.052211 0.060674 0.064720 0.083118 0.098298 0.103953 0.109500 0.112999 0.121669 0.128223 0.135857 0.152833 0.160816 0.169843 0.183190 0.188767 0.203485 0.219466 0.223031 0.229581 0.239715 0.244372 0.250288 0.256348 0.263326 0.285612 0.295670 0.296490 0.305307 0.308253 0.315985 0.324019 0.328806 0.330920 0.333949 0.345515 0.348644 0.351594 0.358290 0.362027 0.372857 0.377043 0.385081 0.390657 0.393216 0.404634 0.416742 0.417120 0.425375 0.438736 0.439793 0.457609 0.473181 0.485033 0.488171 0.492127 0.503568 0.516712 0.545926 0.552317 0.559738 0.561105 0.569391 0.577309 0.581417 0.596417 0.604931 0.619096 0.630224 0.644490 0.660765 0.666458 0.691289 0.699633 0.702301 0.717260 0.718198 0.739008 0.740556 0.785450 0.832105 0.841666 0.874996 0.875488 0.890100 0.893646 0.913554 0.935733 0.952292 0.981203 0.993770 1.011595 1.047811 1.055477 1.073361 1.084739 1.109834 1.120962 1.214427 1.225918 1.268719 1.355496 1.362401 1.397387 1.427397 1.451831 1.546256 1.606482 1.746775 5.104161 5.112531 5.227393 7.483621 22.203657 22.272777 22.487035 22.511604 22.538647 22.540681 22.598013 22.617536 22.619724 22.631495 22.725205 22.732510 31.337688 31.426843 31.464972 41.383124 41.447215 41.553434 191.751555 121.095900 29.115914 29.116623 29.116929 22.046819 22.046281 22.046630 15.954974 15.954241 15.950853 15.949872 15.955502 15.954149 15.954498 15.954571 15.955692 15.956230 15.955716 15.956334 18.393104 17.453015 17.461878 17.472390 2.484463 2.359098 2.808105 2.044278 1.996649 1.587299 2.028361 1.892227 1.861869 1.617354 1.864247 1.934854 2.091812 1.766105 1.470637 1.668279 1.859484 1.924374 1.462297 1.569457 1.910442 1.591051 1.566039 1.562668 1.383971 2.357914 1.539451 1.183069 1.585901 1.536387 1.852954 1.438248 1.688703 1.483983 1.368208 1.443702 1.877926 2.024629 1.637785 2.075338 1.761990 2.401744 1.275022 1.174898 2.411172 2.603870 1.805237 2.156391 2.568499 1.515690 1.402981 1.682433 2.043928 2.534954 2.777064 2.550613 3.098105 2.678618 2.006401 2.106161 1.358555 1.915376 1.440007 1.197847 1.214786 1.318535 1.733912 2.107408 1.790647 2.227016 1.413923 0.946479 1.717392 2.110055 1.238441 1.546734 1.910246 1.188285 1.870876 1.524684 1.304854 1.387791 1.449940 1.405961 2.142451 1.860558 1.597103 1.902758 1.896988 1.605546 2.012393 2.207479 1.523136 1.978817 2.200302 1.752768 1.666063 2.004927 2.009990 1.756669 2.205634 2.429324 2.204705 1.784072 1.731258 2.466151 1.900874 1.725617 2.189467 2.356379 1.669249 2.408744 1.926878 2.094657 2.561491 2.349819 2.132142 2.364526 2.097252 2.686113 2.379048 3.390941 2.244915 1.888870 2.727523 2.261465 2.101368 2.532431 2.099121 2.545878 2.447991 2.348969 2.742695 2.360848 2.328276 2.428591 2.537363 2.331654 2.571085 2.964535 2.798243 2.649219 2.730680 2.913653 2.843040 2.608953 3.052803 3.140762 2.780931 2.955729 2.914896 3.056279 2.753799 3.050581 2.544766 2.652303 2.728779 2.646197 3.935657 4.137904 3.266964 4.138099 2.914419 4.882446 4.948739 5.363212 13.877344 13.829913 13.875900 29.819847 57.416209 57.405279 57.405966 57.406744 57.411551 57.414843 57.393114 57.394031 57.398844 57.394675 57.383171 57.381689 80.066588 80.065740 80.063542 105.846804 105.851239 105.838358 495.368915 1.243303332239D+03 PT2444S 2017-04-30T01:02:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N N C C C C C C C C C C C C H H H H H H H 0.406729 -0.083837 -0.203200 -0.161890 -0.016778 0.013658 0.021659 0.170081 -0.476228 -0.094767 0.365916 -0.063662 -0.359816 -0.211096 -0.187577 -0.278306 -0.215706 -0.208169 -0.230691 0.261303 0.293001 0.261706 0.263281 0.245403 0.244271 0.244714 0.00000 -14.10260 -14.09837 -10.00444 -10.00176 -10.00105 -10.00067 -9.97730 -9.96988 -9.96225 -9.95026 -9.95023 -9.94632 -9.94613 -9.94589 -7.74607 -5.76921 -5.76362 -5.75595 -1.11322 -1.09985 -0.95758 -0.86788 -0.86604 -0.82470 -0.79573 -0.78417 -0.74176 -0.71610 -0.69881 -0.65517 -0.64421 -0.61456 -0.58623 -0.57447 -0.54345 -0.51883 -0.50020 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22727 0.97896 1.00596 1.09129 0.87196 1.78842 1.79660 1.80935 0.21195 0.21090 0.20876 0.57788 0.68049 0.84378 0.24749 0.50095 0.84509 1.13297 0.85851 1.01390 0.92422 0.94098 1.10054 1.20499 0.19751 0.31405 0.43024 1.13276 0.85883 0.99053 0.93005 1.36019 0.87309 1.05240 0.45187 0.19270 0.37446 1.13279 0.85877 0.99553 0.93248 1.00160 1.24503 1.02997 0.24788 0.37081 0.35926 1.16037 0.82952 0.94620 0.85496 0.77260 1.06402 0.87909 0.07380 0.19072 0.26210 1.16053 0.82933 0.96032 0.87340 1.05186 0.73949 0.88168 0.21590 0.01840 0.25766 1.15964 0.83049 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0.91033 0.18063 0.18730 -0.02959 0.50926 0.21960 0.50338 0.20048 0.51224 0.22134 0.51224 0.22169 0.51383 0.24369 0.51383 0.24377 0.51410 0.24466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N N C C C C C C C C C C C C H H H H H H H 0.361821 -0.117894 -0.216880 -0.174138 -0.033384 0.011437 0.018595 0.200879 -0.438013 -0.035130 0.389139 -0.077350 -0.401324 -0.227535 -0.225085 -0.225474 -0.208266 -0.207686 -0.219602 0.271137 0.296141 0.266423 0.266074 0.242472 0.242399 0.241244 0.00000 -3.82217639e+00 -8.65901510e-01 5.19636620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7150 -2.2009 1.3208 10.0484 -131.2331 -129.0408 -107.7713 12.1172 1.5117 2.2617 -8.5513 -6.3591 14.9104 12.1172 1.5117 2.2617 -211.1039 -52.6677 38.9256 -42.1779 -33.7561 35.4244 -12.1820 -17.4326 19.1025 6.5158 -6936.0840 -1845.0141 -430.3924 313.5698 367.4108 -22.5361 139.4325 284.3890 114.4271 -1475.5168 -1046.3214 -358.7277 39.9726 119.0494 -13.1531 0 -1248.1417435 5.367E-9 1.126E-4 -6.3577077,-4.7278052,11.0855129,9.0088589,1.1238926,1.6815217 C01 [X(C12H7N3O3S1)] -3.8221764 -0.8659015 0.5196366 @ -0.000012456 0.000086740 0.000015025 -0.000474009 0.000150382 0.000335586 0.000027410 -0.000112937 -0.000065005 0.000080353 0.000011622 -0.000073687 0.000291126 0.000105732 -0.000280556 0.000275777 -0.000263086 -0.000236414 -0.000143014 0.000141347 0.000176599 -0.000102510 -0.000155953 0.000094658 0.000129163 -0.000040682 0.000006466 -0.000072059 0.000072962 0.000066651 0.000111045 0.000012266 -0.000049934 -0.000038422 0.000035984 0.000019056 -0.000068248 -0.000022766 0.000038374 -0.000044335 -0.000088624 -0.000125844 0.000036519 0.000012811 0.000067090 0.000044896 0.000035964 0.000002325 -0.000016943 -0.000039082 -0.000011840 -0.000002802 0.000023999 0.000018690 -0.000008182 0.000011665 0.000034081 -0.000029395 -0.000002080 -0.000021897 0.000004061 0.000013994 -0.000030015 -0.000007159 -0.000000666 -0.000001565 0.000012848 -0.000003519 0.000022347 -0.000002962 0.000009745 0.000003841 -0.000000525 0.000003231 0.000007286 0.000009821 0.000000953 -0.000011319 266.21169999999984 AuxInfo=1/0/N:19,17,18,15,16,13,12,14,11,9,10,8,6,5,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26SOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s2;s3s4;s5;s1s8;s6s8;s7s10;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000027815 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H7N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.21169999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,12,14,11,9,10,8,6,5,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26SOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s2;s3s4;s5;s1s8;s6s8;s7s10;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30565.inp" -scrdir="/scratch/" chk=000027815-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 000027815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000114 0.044871 0.014830 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.700568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.6974706426 212 496 212 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.21169999999984 AuxInfo=1/0/N:19,17,18,15,16,13,12,14,11,9,10,8,6,5,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26SOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s2;s3s4;s5;s1s8;s6s8;s7s10;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549505 0.000000 6.873592 5.751628 0.000000 6.899682 4.260936 2.289559 0.000000 3.146560 1.431459 5.983262 4.988187 0.000000 5.081271 1.457699 4.412708 2.803237 2.403083 0.000000 6.188710 4.493815 1.296347 1.290682 4.853672 3.125704 0.000000 2.787713 2.197449 4.855465 4.283659 1.358432 2.317160 3.853330 0.000000 1.812349 3.615746 5.082475 5.137277 2.510778 3.680406 4.378154 1.442017 0.000000 4.175927 2.211609 3.688857 2.825429 2.316534 1.365052 2.537346 1.462061 2.542737 0.000000 4.721563 3.638464 2.368178 2.362032 3.644680 2.555956 1.467375 2.487987 2.911827 1.436193 0.000000 2.865885 4.563081 4.189427 4.837416 3.717838 4.197602 3.806963 2.420530 1.400094 2.852489 2.476453 0.000000 4.185151 4.564528 2.761096 3.626667 4.146129 3.757961 2.474549 2.799402 2.469386 2.436606 1.396610 1.428656 0.000000 1.851299 6.222641 7.240050 7.812970 4.881730 6.501882 6.864405 4.203157 2.836591 5.371243 5.469518 3.075250 4.493029 0.000000 2.827415 6.990527 7.609797 8.343522 5.692170 7.202906 7.345085 4.975353 3.631970 6.046666 6.020308 3.650240 4.964252 1.413217 0.000000 2.826190 6.998801 7.643674 8.371250 5.697744 7.219259 7.374849 4.988587 3.647347 6.066211 6.047057 3.676644 4.994119 1.413338 2.462115 0.000000 4.144484 8.336729 8.328647 9.343920 7.055913 8.456398 8.250790 6.258701 4.861715 7.233941 7.018449 4.607195 5.815906 2.438980 1.414484 2.834922 0.000000 4.143800 8.343826 8.359841 9.368894 7.060561 8.470511 8.277519 6.269412 4.873420 7.250484 7.041628 4.628391 5.841665 2.439272 2.835249 1.414539 2.451904 0.000000 4.664591 8.936283 8.679559 9.816570 7.648240 9.023469 8.679736 6.814125 5.376331 7.766293 7.477366 5.026382 6.208974 2.814698 2.452101 2.451887 1.414784 1.414686 0.000000 3.046228 5.604069 4.796593 5.775755 4.647875 5.290600 4.650951 3.423237 2.161270 3.944843 3.446101 1.093192 2.176424 2.565209 2.992892 3.023273 3.717032 3.741818 4.041101 0.000000 5.056530 5.600196 2.379707 3.924737 5.239339 4.671015 2.643577 3.893669 3.452787 3.419149 2.135761 2.191338 1.094270 5.040712 5.369528 5.403478 5.996635 6.027306 6.300330 2.501077 0.000000 2.948576 6.712905 7.591618 8.179288 5.465925 6.960599 7.255486 4.835566 3.657897 5.885947 5.949088 3.807648 5.029842 2.179018 1.094674 3.450582 2.186088 3.929865 3.447936 3.365413 5.502795 0.000000 2.946665 6.728233 7.651406 8.229155 5.476310 6.990522 7.308572 4.859673 3.684884 5.921398 5.996789 3.852221 5.081735 2.179225 3.450613 1.094638 3.929504 2.185859 3.447571 3.412958 5.561077 4.349249 0.000000 5.001684 9.040182 8.829152 9.915218 7.795513 9.127792 8.815382 6.999697 5.651157 7.915094 7.648245 5.341031 6.449189 3.431175 2.174920 3.929897 1.094987 3.445164 2.181942 4.466222 6.551253 2.513999 5.024460 0.000000 5.000488 9.051554 8.881173 9.956763 7.802745 9.150759 8.859566 7.016469 5.668826 7.941700 7.685782 5.373297 6.490219 3.431424 3.930225 2.174959 3.445286 1.094988 2.182021 4.502684 6.600895 5.024820 2.513632 4.351957 0.000000 5.759671 10.007862 9.411135 10.696926 8.733443 10.047738 9.520026 7.868854 6.427512 8.766946 8.386419 5.975982 7.071141 3.909995 3.443424 3.443435 2.178868 2.179033 1.095299 4.941689 7.039950 4.352907 4.352804 2.512633 2.513182 0.000000 C12H7N3O3S 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 0 266.21169999999984 AuxInfo=1/0/N:19,17,18,15,16,13,12,14,11,9,10,8,6,5,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26SOO1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s2;s3s4;s5;s1s8;s6s8;s7s10;s9;s11s12;s1;s14;s14;s15;s16;s17s18;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6608945 0.1870220 0.1538938 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= 8778 NPrTT= 45569 LenC2= 7498 LenP2D= 24392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.19D-04 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= 204 204 204 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1247.74012144522 -1247.77132331617 -0.031201870952 -1246.71989636855 1.051426947621 -1247.89161598604 -1.171719617495 -1247.95352747643 -0.061911490388 -1247.93188790454 0.021639571893 -1248.09427911132 -0.162391206784 -1248.13042726720 -0.036148155879 -1248.13671856333 -0.006291296127 -1248.14083470935 -0.004116146024 -1248.14171926003 -0.000884550674 -1248.14176576514 -0.000046505114 -1248.14177445316 -0.000008688016 -1248.14177978934 -0.000005336181 -1248.14178188765 -0.000002098315 -1248.14173211728 0.000049770370 -1248.14173226947 -0.000000152188 -1248.14173218966 0.000000079815 -1248.14173236490 -0.000000175241 -1248.14173244826 -0.000000083361 -1248.14173245257 -0.000000004311 -1248.14173245335 -0.000000000785 -1248.14173245354 -0.000000000191 -1248.14173245364 -0.000000000091 -1248.14173245362 0.000000000020 -1248.14173245 25 1.243303443869e+03 -5.740292994794e+03 1.843150347829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734029. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.23D-14 1.23D-09 XBig12= 1.37D+03 3.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 1.34D+03 1.07D+01. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 4.85D+00 3.09D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 5.14D-03 7.35D-03. 74 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 2.72D-06 2.16D-04. 27 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 2.72D-10 1.93D-06. 2 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 6.84D-14 5.92D-08. 1 vectors produced by pass 7 Test12= 1.23D-14 1.23D-09 XBig12= 2.38D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 416 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.123 2.579 187.799 0.364 -0.274 108.307 674.036 -22.756 536.130 0.863 -0.431 211.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1656.300S 2017-04-30T01:09:03.000+02:00 -88.14518 -18.90544 -18.80410 -18.80172 -14.21732 -14.10260 -14.09837 -10.00444 -10.00176 -10.00105 -10.00067 -9.97730 -9.96988 -9.96225 -9.95026 -9.95022 -9.94631 -9.94613 -9.94588 -7.74605 -5.76920 -5.76361 -5.75594 -1.11322 -1.09985 -0.95758 -0.86788 -0.86604 -0.82470 -0.79573 -0.78417 -0.74176 -0.71610 -0.69881 -0.65517 -0.64421 -0.61456 -0.58623 -0.57446 -0.54344 -0.51883 -0.50019 -0.49637 -0.48895 -0.47808 -0.45914 -0.45348 -0.44333 -0.44016 -0.43719 -0.41422 -0.41151 -0.38729 -0.37800 -0.37773 -0.37194 -0.35759 -0.34441 -0.33647 -0.33044 -0.32342 -0.29844 -0.29310 -0.28218 -0.26888 -0.26726 -0.26689 -0.25951 -0.23976 -0.23447 -0.16304 -0.12718 -0.08864 -0.07939 -0.06575 -0.05242 -0.03458 -0.01922 -0.00134 0.01934 0.05221 0.06068 0.06471 0.08312 0.09830 0.10395 0.10952 0.11302 0.12167 0.12822 0.13585 0.15283 0.16079 0.16986 0.18320 0.18876 0.20348 0.21951 0.22304 0.22957 0.23973 0.24438 0.25024 0.25635 0.26337 0.28562 0.29567 0.29649 0.30531 0.30828 0.31598 0.32403 0.32882 0.33092 0.33394 0.34553 0.34866 0.35159 0.35832 0.36203 0.37285 0.37705 0.38508 0.39065 0.39322 0.40465 0.41673 0.41712 0.42538 0.43873 0.43979 0.45759 0.47317 0.48498 0.48815 0.49212 0.50359 0.51672 0.54593 0.55233 0.55974 0.56110 0.56939 0.57731 0.58142 0.59644 0.60493 0.61908 0.63023 0.64448 0.66078 0.66647 0.69129 0.69963 0.70232 0.71728 0.71820 0.73899 0.74056 0.78550 0.83213 0.84168 0.87500 0.87549 0.89011 0.89366 0.91357 0.93575 0.95233 0.98120 0.99379 1.01161 1.04782 1.05550 1.07339 1.08473 1.10978 1.12096 1.21443 1.22591 1.26875 1.35551 1.36239 1.39736 1.42739 1.45184 1.54624 1.60648 1.74676 5.10419 5.11260 5.22742 7.48365 22.20366 22.27278 22.48704 22.51161 22.53865 22.54068 22.59802 22.61754 22.61973 22.63149 22.72520 22.73251 31.33769 31.42684 31.46497 41.38313 41.44721 41.55343 191.75157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N N C C C C C C C C C C C C H H H H H H H 0.361732 -0.117873 -0.216881 -0.174146 -0.033406 0.011448 0.018606 0.201087 -0.437916 -0.035146 0.389155 -0.077482 -0.401421 -0.227726 -0.224989 -0.225357 -0.208239 -0.207695 -0.219637 0.271186 0.296157 0.266393 0.266026 0.242456 0.242406 0.241263 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 19 S O O O N N N C C C C C C C C C C C C 0.361732 -0.117873 -0.216881 -0.174146 -0.033406 0.011448 0.018606 0.201087 -0.437916 -0.035146 0.389155 0.193704 -0.105264 -0.227726 0.041404 0.040668 0.034218 0.034710 0.021627 0.00000 -3.88000363e+00 -7.57579554e-01 -3.38431962e-03 2.99123166e+02 2.57883679e+00 1.87798610e+02 3.63889791e-01 -2.74011307e-01 1.08306772e+02 -5.6232 -3.9913 -2.6233 0.0012 0.0018 0.0019 21.2890 30.9032 47.4368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2599 30.8642 47.4262 55.0016 81.0738 142.6923 168.6371 184.7937 203.0965 225.1084 272.2137 308.5611 319.1323 382.1340 402.2364 407.6360 453.7641 483.8895 517.4807 546.8604 565.9899 590.9988 593.8295 608.9821 635.9320 676.6417 689.0524 694.9456 700.3111 738.4226 744.6377 761.1726 839.8943 851.4865 863.8936 907.9008 933.7015 949.4462 981.7759 984.5794 986.5740 993.9048 1005.2135 1014.0708 1072.2758 1074.1253 1119.7414 1175.1072 1176.2043 1185.0306 1221.5823 1282.3048 1290.6996 1303.6260 1329.1055 1366.9629 1374.7766 1427.3748 1458.1335 1459.0179 1469.2860 1524.9730 1585.7526 1588.4074 1591.4141 3137.4849 3146.0854 3156.1407 3164.1474 3165.0173 3175.9023 3179.1760 5.2202 5.2154 6.5994 15.2183 8.2053 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