Gaussian 09 GINC-KIMIK2028 CBGUSER 000242571 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.2281999999999 0 1 AuxInfo=1/0/N:17,15,16,10,11,12,13,7,8,14,9,4,5,6,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s1s3s4;s4;s5;s1;s7;s8s10;s9;s9;s2s3;s12;s13;s15s16;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24692.inp" -scrdir="/scratch/" chk=000242571.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 6 9 5 14 6 14 5 6 7 8 10 18 11 19 12 13 11 20 21 15 22 16 23 24 17 25 17 26 27 1.7565 1.7611 1.3957 1.3329 1.3292 1.3993 1.4284 1.4386 1.4238 1.4294 1.3754 1.0919 1.3733 1.0917 1.3956 1.3977 1.4245 1.0896 1.0911 1.3997 1.0914 1.3984 1.0905 1.1016 1.3987 1.0889 1.4 1.0887 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 6 5 5 6 2 2 4 1 1 3 4 4 10 5 5 11 1 1 12 7 7 11 8 8 10 9 9 15 9 9 16 2 2 3 12 12 17 13 13 17 15 15 16 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 14 14 6 7 7 4 8 8 3 4 4 10 18 18 11 19 19 12 13 13 11 20 20 10 21 21 15 22 22 16 23 23 3 24 24 17 25 25 17 26 26 16 27 27 107.4351 117.6962 117.24 115.5658 119.0363 125.3978 121.2583 118.8728 119.8688 119.231 117.6131 123.1515 120.0401 119.6492 120.3108 119.486 118.3221 122.1919 121.2217 116.939 121.719 120.7707 120.5811 118.6481 120.7977 120.547 118.6553 118.8802 120.8399 120.2717 118.8817 121.0513 120.0668 125.0861 119.2971 115.6168 120.1196 119.7854 120.0947 120.1009 119.8718 120.0259 120.2907 119.8836 119.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 14 14 5 5 14 14 6 6 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 18 18 5 5 19 19 1 1 13 13 1 1 12 12 7 7 20 20 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 9 9 5 5 14 14 6 6 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 4 12 13 4 8 3 24 1 4 2 24 2 8 2 8 1 3 1 3 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 15 22 15 22 16 23 16 23 8 21 8 21 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -8.195 172.5495 61.8942 -122.0276 -0.1767 179.885 -0.1728 179.9115 -179.7003 -0.4883 0.5052 -179.5763 0.1794 -179.8829 -179.7294 0.2084 179.3944 0.1705 -0.7035 -179.9274 -0.1962 179.7422 179.9048 -0.1568 179.8565 -0.1266 -0.0827 179.9342 0.0588 -179.9753 -179.8792 0.0867 -0.0576 179.986 179.9248 -0.0316 175.3003 -5.7433 -0.5892 178.3672 -174.9974 5.1721 1.0599 -178.7706 0.0711 -179.9717 -179.8954 0.0618 -0.1651 179.6722 -179.1275 0.7097 -0.7772 179.6491 179.0551 -0.5186 0.4312 -179.8334 -179.4056 0.3298 0.0477 -179.6878 179.6208 -0.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7083 LenP2D= 23243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.38D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00138725 0.00000092 0.00000031 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.47623 3.48913 2.63947 2.53526 2.53136 2.62005 2.73704 2.73640 2.69930 2.69958 2.64368 2.07045 2.64250 2.06754 2.66780 2.66736 2.70315 2.06976 2.07009 2.67153 2.06839 2.67211 2.06840 2.06784 2.67330 2.07010 2.67277 2.07008 2.07070 1.77302 2.02578 2.04591 2.01324 2.08531 2.18464 2.12734 2.07396 2.08188 2.08158 2.06381 2.13780 2.09589 2.08994 2.09736 2.09717 2.05415 2.13186 2.08686 2.08297 2.11223 2.10233 2.09382 2.08704 2.10380 2.09396 2.08543 2.08283 2.09370 2.10663 2.08297 2.09406 2.10613 2.21629 2.05319 2.01370 2.09691 2.08828 2.09800 2.09673 2.08825 2.09820 2.09469 2.09422 2.09428 -0.01007 3.13173 1.57178 -1.62036 0.00037 -3.14057 -0.00083 3.14100 -3.14023 0.00114 0.00008 3.14144 0.00069 -3.14155 -3.13983 0.00112 3.13989 -0.00149 -0.00285 3.13896 -0.00087 3.13968 -3.14128 -0.00073 3.14043 -0.00089 -0.00054 3.14133 0.00004 3.14094 -3.14050 0.00039 -0.00030 -3.14147 3.14101 -0.00016 3.09368 -0.05395 0.00350 3.13906 -3.09321 0.05507 -0.00292 -3.13783 0.00056 -3.14146 -3.14034 0.00083 -0.00234 3.13783 -3.13785 0.00232 0.00118 -3.13827 3.13604 -0.00341 0.00066 -3.14030 -3.13951 0.00272 -0.00007 3.14089 3.13937 -0.00286 0.00062 0.00016 -0.00018 0.00011 -0.00047 -0.00012 0.00017 -0.00024 -0.00014 -0.00008 -0.00008 -0.00002 -0.00010 -0.00001 -0.00021 -0.00013 -0.00012 -0.00004 -0.00003 0.00003 -0.00008 -0.00006 -0.00006 0.00002 -0.00017 -0.00003 -0.00008 -0.00002 -0.00003 0.00088 -0.00004 0.00019 -0.00003 -0.00004 0.00007 -0.00001 0.00004 -0.00003 0.00019 -0.00021 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00007 -0.00006 -0.00001 -0.00013 0.00014 0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00002 -0.00012 0.00015 -0.00004 -0.00008 0.00009 -0.00001 -0.00012 -0.00002 0.00014 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00008 -0.00011 0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00094 0.00043 -0.00006 0.00017 -0.00024 -0.00012 0.00013 -0.00024 -0.00014 -0.00006 -0.00001 0.00000 -0.00002 0.00000 -0.00013 -0.00028 -0.00011 -0.00002 -0.00001 -0.00015 0.00005 0.00009 -0.00004 0.00003 0.00003 -0.00002 -0.00014 -0.00002 -0.00001 -0.00094 -0.00001 0.00000 -0.00009 0.00005 0.00003 -0.00002 0.00012 -0.00010 -0.00029 0.00011 0.00018 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00010 -0.00077 0.00057 0.00021 -0.00002 -0.00006 0.00008 0.00004 -0.00010 0.00006 -0.00001 -0.00009 0.00010 -0.00017 0.00004 0.00013 -0.00006 -0.00009 0.00016 -0.00012 0.00011 0.00002 0.00001 -0.00001 0.00001 0.00008 -0.00004 -0.00005 0.00030 0.00033 -0.00028 -0.00020 -0.00003 -0.00007 0.00010 0.00002 0.00002 -0.00001 -0.00008 0.00000 -0.00004 0.00000 -0.00007 -0.00003 0.00003 0.00006 0.00006 0.00010 0.00003 0.00005 0.00000 0.00001 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00012 0.00016 0.00002 0.00006 -0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00008 -0.00007 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00094 0.00043 -0.00006 0.00017 -0.00024 -0.00012 0.00013 -0.00024 -0.00014 -0.00006 -0.00001 0.00000 -0.00002 0.00000 -0.00013 -0.00028 -0.00011 -0.00002 -0.00001 -0.00015 0.00005 0.00009 -0.00004 0.00003 0.00003 -0.00002 -0.00014 -0.00002 -0.00001 -0.00094 -0.00001 0.00000 -0.00009 0.00005 0.00003 -0.00002 0.00012 -0.00010 -0.00029 0.00011 0.00018 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00010 -0.00077 0.00057 0.00021 -0.00002 -0.00006 0.00008 0.00004 -0.00010 0.00006 -0.00001 -0.00009 0.00010 -0.00017 0.00004 0.00013 -0.00006 -0.00009 0.00016 -0.00012 0.00011 0.00002 0.00001 -0.00001 0.00001 0.00008 -0.00004 -0.00005 0.00030 0.00033 -0.00028 -0.00020 -0.00003 -0.00007 0.00010 0.00002 0.00002 -0.00001 -0.00008 0.00000 -0.00004 0.00000 -0.00007 -0.00003 0.00003 0.00006 0.00006 0.00010 0.00003 0.00005 0.00000 0.00001 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00012 0.00016 0.00002 0.00006 -0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00008 -0.00007 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 3.47717 3.48956 2.63941 2.53543 2.53112 2.61993 2.73717 2.73616 2.69916 2.69952 2.64367 2.07045 2.64248 2.06754 2.66768 2.66708 2.70305 2.06974 2.07008 2.67138 2.06844 2.67219 2.06836 2.06787 2.67333 2.07007 2.67264 2.07006 2.07069 1.77208 2.02577 2.04592 2.01315 2.08536 2.18467 2.12732 2.07408 2.08178 2.08129 2.06392 2.13798 2.09589 2.08994 2.09736 2.09720 2.05422 2.13177 2.08609 2.08353 2.11244 2.10231 2.09376 2.08712 2.10384 2.09386 2.08549 2.08283 2.09361 2.10674 2.08280 2.09410 2.10626 2.21623 2.05310 2.01386 2.09679 2.08838 2.09801 2.09674 2.08824 2.09820 2.09477 2.09418 2.09423 -0.00977 3.13206 1.57150 -1.62056 0.00034 -3.14064 -0.00073 3.14102 -3.14021 0.00113 0.00000 3.14144 0.00065 -3.14155 -3.13990 0.00109 3.13992 -0.00142 -0.00279 3.13905 -0.00084 3.13972 -3.14128 -0.00071 3.14048 -0.00086 -0.00052 3.14132 0.00003 3.14094 -3.14053 0.00038 -0.00029 -3.14148 3.14104 -0.00015 3.09379 -0.05379 0.00353 3.13912 -3.09328 0.05503 -0.00294 -3.13781 0.00055 -3.14145 -3.14036 0.00083 -0.00238 3.13780 -3.13793 0.00225 0.00120 -3.13828 3.13603 -0.00345 0.00070 -3.14028 -3.13948 0.00273 -0.00010 3.14088 3.13936 -0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000876 0.000121 0.004795 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.811898e-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 R29 1 1 2 2 3 3 4 4 4 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 6 9 5 14 6 14 5 6 7 8 10 18 11 19 12 13 11 20 21 15 22 16 23 24 17 25 17 26 27 1.8395 1.8464 1.3967 1.3416 1.3395 1.3865 1.4484 1.448 1.4284 1.4286 1.399 1.0956 1.3984 1.0941 1.4117 1.4115 1.4304 1.0953 1.0954 1.4137 1.0945 1.414 1.0945 1.0943 1.4147 1.0954 1.4144 1.0954 1.0958 -DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 5 6 5 5 6 2 2 4 1 1 3 4 4 10 5 5 11 1 1 12 7 7 11 8 8 10 9 9 15 9 9 16 2 2 3 12 12 17 13 13 17 15 15 16 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 14 14 6 7 7 4 8 8 3 4 4 10 18 18 11 19 19 12 13 13 11 20 20 10 21 21 15 22 22 16 23 23 3 24 24 17 25 25 17 26 26 16 27 27 101.5865 116.0689 117.2222 115.3501 119.4792 125.1706 121.8877 118.8293 119.283 119.2657 118.2475 122.4868 120.0855 119.7446 120.1699 120.1593 117.6939 122.1468 119.5684 119.3452 121.0216 120.4544 119.9671 119.5785 120.5387 119.9752 119.4861 119.3375 119.9603 120.7013 119.3457 119.9807 120.6725 126.9842 117.6391 115.3767 120.1443 119.6494 120.2063 120.1339 119.6482 120.2179 120.0168 119.99 119.9932 -DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 14 14 5 5 14 14 6 6 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 18 18 5 5 19 19 1 1 13 13 1 1 12 12 7 7 20 20 9 9 22 22 9 9 23 23 12 12 25 25 13 13 26 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 9 9 5 5 14 14 6 6 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 4 12 13 4 8 3 24 1 4 2 24 2 8 2 8 1 3 1 3 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 15 22 15 22 16 23 16 23 8 21 8 21 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -0.5772 179.4348 90.0566 -92.8398 0.0214 -179.9416 -0.0474 179.9661 -179.922 0.0655 0.0047 179.9915 0.0396 -179.9975 -179.8987 0.0641 179.9023 -0.0853 -0.1633 179.849 -0.0501 179.8902 -179.982 -0.0417 179.9333 -0.051 -0.0307 179.985 0.0025 179.9626 -179.9375 0.0226 -0.017 -179.993 179.9665 -0.0094 177.2545 -3.0913 0.2007 179.8549 -177.2279 3.1553 -0.1676 -179.7844 0.0318 -179.9921 -179.9284 0.0476 -0.1342 179.7846 -179.7858 0.133 0.0679 -179.8096 179.682 -0.1954 0.0376 -179.926 -179.8808 0.1556 -0.0041 179.9595 179.8726 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2281999999999 AuxInfo=1/0/N:17,15,16,10,11,12,13,7,8,14,9,4,5,6,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s1s3s4;s4;s5;s1;s7;s8s10;s9;s9;s2s3;s12;s13;s15s16;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.531869 0.000000 2.670667 2.424656 0.000000 2.738112 2.461134 2.434698 0.000000 4.040489 1.395699 2.787433 1.428380 0.000000 1.756508 2.775398 1.329224 1.438584 2.425555 0.000000 3.102865 3.745680 3.756357 1.423823 2.458002 2.543569 0.000000 5.211317 2.432635 4.216738 2.473253 1.429377 3.749798 2.831315 0.000000 1.761079 5.333850 2.985719 4.171735 5.251102 2.835562 4.803454 6.576328 0.000000 4.477721 4.201814 4.858801 2.424849 2.806270 3.776567 1.375447 2.432760 6.175092 0.000000 5.372592 3.683632 5.044542 2.817011 2.421031 4.251700 2.434303 1.373285 6.947936 1.424496 0.000000 2.756297 5.478856 3.090712 4.782100 5.656892 3.378340 5.611122 7.041431 1.395623 6.952560 7.578338 0.000000 2.699119 6.333988 4.057236 5.122470 6.225327 3.886585 5.611826 7.504739 1.397697 6.957015 7.802846 2.439765 0.000000 3.963069 1.332931 1.399297 2.756710 2.335384 2.329712 4.179182 3.637783 4.373622 4.975683 4.756161 4.354045 5.385902 0.000000 4.044379 6.601379 4.227534 6.120542 6.926157 4.693104 6.975176 8.334898 2.407079 8.322489 8.928774 1.399736 2.806780 5.373923 0.000000 4.004599 7.327078 4.977990 6.389980 7.397967 5.071021 6.975567 8.730177 2.407737 8.326192 9.120315 2.807221 1.398406 6.239669 2.427244 0.000000 4.533252 7.442515 5.046717 6.812592 7.701102 5.399253 7.563089 9.096793 2.775692 8.928138 9.620471 2.424962 2.424692 6.233107 1.398684 1.399965 0.000000 2.683551 4.635604 4.129040 2.181201 3.448362 2.806202 1.091890 3.923172 4.433751 2.144761 3.427048 5.375358 5.126698 4.842507 6.711035 6.513131 7.194447 0.000000 6.168740 2.634213 4.824497 3.450619 2.171505 4.596656 3.922727 1.091661 7.420948 3.437533 2.162177 7.781443 8.361801 3.960786 9.023109 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175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -88.10460 -14.00874 -14.00438 -9.98421 -9.96841 -9.95811 -9.93976 -9.93915 -9.92450 -9.92367 -9.92298 -9.91839 -9.91566 -9.91314 -9.91184 -9.91130 -9.91060 -7.70986 -5.73294 -5.72611 -5.71984 -0.91538 -0.83402 -0.80357 -0.79551 -0.74616 -0.71541 -0.69636 -0.68928 -0.66380 -0.60273 -0.59819 -0.56532 -0.55827 -0.53323 -0.50348 -0.49241 -0.47193 -0.44983 -0.42834 -0.42014 -0.41439 -0.40310 -0.39958 -0.39797 -0.38667 -0.38452 -0.35431 -0.34286 -0.33458 -0.33242 -0.32236 -0.31625 -0.31241 -0.29631 -0.25699 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4.648387 0.000000 2.754541 2.441360 0.000000 2.828799 2.487177 2.444346 0.000000 4.149424 1.396746 2.793375 1.448381 0.000000 1.839539 2.808875 1.339538 1.448039 2.447559 0.000000 3.173912 3.774829 3.771024 1.428408 2.484829 2.553430 0.000000 5.311234 2.432279 4.221923 2.482472 1.428558 3.766016 2.850053 0.000000 1.846366 5.328625 2.935905 4.230604 5.284101 2.856099 4.910831 6.622022 0.000000 4.571452 4.239376 4.893029 2.449684 2.842908 3.810015 1.398977 2.456486 6.303880 0.000000 5.476688 3.712658 5.073722 2.840051 2.450183 4.284400 2.455993 1.398351 7.045191 1.430448 0.000000 2.823931 5.851186 3.502255 4.994729 5.939037 3.638951 5.724255 7.286611 1.411741 7.087295 7.773101 0.000000 2.820605 5.896687 3.554039 5.011429 5.968476 3.665364 5.721839 7.309901 1.411505 7.084808 7.782806 2.457491 0.000000 4.038148 1.341601 1.386471 2.751542 2.323306 2.327190 4.178726 3.632010 4.306417 4.993694 4.773466 4.758896 4.814155 0.000000 4.140620 6.821180 4.464729 6.272282 7.103070 4.865035 7.087249 8.491931 2.438706 8.451239 9.077096 1.413712 2.831924 5.603319 0.000000 4.138657 6.860833 4.506009 6.286078 7.128251 4.885305 7.085727 8.512471 2.438867 8.449601 9.085913 2.832133 1.414017 5.650906 2.450211 0.000000 4.661166 7.276971 4.894834 6.828795 7.630978 5.383952 7.678306 9.044662 2.815818 9.056185 9.667945 2.451212 2.451106 6.003963 1.414650 1.414371 0.000000 2.730758 4.669609 4.147619 2.189448 3.478716 2.815688 1.095636 3.945677 4.572389 2.167531 3.450713 5.416768 5.400515 4.844529 6.798667 6.786083 7.388022 0.000000 6.270306 2.622961 4.826045 3.461300 2.165778 4.612754 3.943823 1.094093 7.447025 3.462418 2.186446 8.055178 8.085050 3.955172 9.187730 9.214502 9.717771 5.039456 0.000000 5.173845 5.334401 5.878279 3.443875 3.938080 4.711399 2.165060 3.441420 6.984537 1.095269 2.189182 7.778313 7.766232 6.067654 9.167551 9.157713 9.784308 2.496698 4.363305 0.000000 6.537376 4.594702 6.141900 3.935399 3.444398 5.379764 3.440792 2.164732 8.133869 2.188323 1.095447 8.854173 8.862233 5.748892 10.164049 10.171580 10.763369 4.345768 2.527922 2.510282 0.000000 2.944613 5.784022 3.658395 4.847548 5.782026 3.653481 5.494844 7.052996 2.175866 6.796059 7.482541 1.094543 3.445288 4.823453 2.185557 3.926627 3.447194 5.202117 7.827632 7.456470 8.532719 0.000000 2.939483 5.864553 3.745108 4.877870 5.835052 3.699741 5.490639 7.095221 2.175878 6.791674 7.500326 3.445471 1.094549 4.918742 3.926424 2.185533 3.446890 5.172652 7.881505 7.434525 8.547481 4.342889 0.000000 4.856796 2.087906 2.102404 3.845280 3.318562 3.292976 5.272825 4.515379 4.763114 6.064139 5.748339 5.057850 5.123480 1.094256 5.657862 5.717191 5.964167 5.918645 4.644889 7.144931 6.671858 5.201395 5.312856 0.000000 4.998565 7.439069 5.199711 7.008121 7.775116 5.648396 7.826987 9.142840 3.431094 9.159377 9.751243 2.175037 3.927367 6.232858 1.095447 3.444065 2.181873 7.555934 9.799502 9.873236 10.822870 2.514476 5.021854 6.205838 0.000000 4.995478 7.503291 5.262343 7.029777 7.815664 5.679140 7.824275 9.176415 3.431167 9.156417 9.765530 3.927568 2.175293 6.308459 3.444180 1.095439 2.181738 7.535571 9.843759 9.856736 10.835136 5.022050 2.514289 6.301451 4.351455 0.000000 5.756803 8.173057 5.849407 7.880415 8.620545 6.432671 8.763602 10.043049 3.911585 10.136686 10.715128 3.443397 3.443397 6.866260 2.179815 2.179598 1.095766 8.483750 10.671926 10.876079 11.809902 4.353256 4.353013 6.698670 2.513506 2.513466 0.000000 1.1582097 0.2282603 0.2047756 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= 189 190 191 191 191 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8001 NPrTT= 40856 LenC2= 7081 LenP2D= 23155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.78D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.82984297676 -1045.84035222766 -0.010509250902 -1046.01668310776 -0.176330880102 -1046.01387894649 0.002804161270 -1046.08186690880 -0.067987962306 -1046.08427581853 -0.002408909731 -1046.08471249238 -0.000436673848 -1046.08477147200 -0.000058979624 -1046.08478735288 -0.000015880883 -1046.08463234104 0.000155011840 -1046.08463240810 -0.000000067056 -1046.08463256013 -0.000000152028 -1046.08463280208 -0.000000241953 -1046.08463282075 -0.000000018664 -1046.08463282125 -0.000000000504 -1046.08463282142 -0.000000000175 -1046.08463282140 0.000000000028 -1046.08463282140 -0.000000000004 -1046.08463282 18 1.042478481205e+03 -4.788239421581e+03 1.531565318435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34947761e-01 -5.86209410e-01 -4.15936203e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011517323 -0.040648505 -0.019682939 -0.008498626 0.007572607 0.003579293 -0.002359480 0.019665584 0.010740835 -0.002131404 -0.003636689 -0.002368442 -0.002397552 0.009740012 0.005661237 -0.008789953 0.010988948 0.005198777 0.016937390 -0.001781184 0.000817001 0.006782116 0.015257188 0.009592078 0.006820557 0.007773137 0.002832297 -0.015055697 -0.004491043 -0.004169519 -0.009739096 -0.013164688 -0.008677343 -0.000701947 0.001329650 0.011476797 0.002645554 -0.000809366 -0.008336195 0.009127921 -0.008333085 -0.003941110 0.000771187 0.002197628 0.008970314 0.007342144 0.001323291 -0.006600281 0.010945558 0.003455956 0.000471004 0.001379721 -0.001542016 -0.000882287 0.000148511 0.001642927 0.000955518 -0.000311856 -0.003409545 -0.002043454 -0.003091533 0.000321559 -0.000191089 -0.001123022 -0.001064191 -0.000033438 -0.002404974 -0.001066613 -0.001843536 -0.002679581 -0.003901920 -0.002618545 0.001190824 0.000849975 0.004083341 0.002662943 0.000456219 -0.003619884 0.004047618 0.001274166 0.000629569 0.040648505 0.008178596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.09390044796 -1046.09390073291 -0.000000284949 -1046.09397566552 -0.000074932613 -1046.09397558839 0.000000077130 -1046.09397577423 -0.000000185835 -1046.09397590062 -0.000000126395 -1046.09397592146 -0.000000020839 -1046.09397592223 -0.000000000772 -1046.09397592222 0.000000000010 -1046.09397592223 -0.000000000010 -1046.09397592 10 1.041752661547e+03 -4.761161036814e+03 1.518521127817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 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 -88.106120 -14.011365 -14.007159 -9.988148 -9.967208 -9.959648 -9.946230 -9.942518 -9.928434 -9.927908 -9.927122 -9.921025 -9.918756 -9.918676 -9.917136 -9.916584 -9.916485 -7.707700 -5.730915 -5.725243 -5.717588 -0.912907 -0.829430 -0.793891 -0.788410 -0.732302 -0.708245 -0.692862 -0.685501 -0.657333 -0.601746 -0.594464 -0.558029 -0.556103 -0.532993 -0.499704 -0.488549 -0.469562 -0.447532 -0.425750 -0.413998 -0.413440 -0.402759 -0.395051 -0.394820 -0.384410 -0.380176 -0.352103 -0.340442 -0.333019 -0.330964 -0.321747 -0.315402 -0.308363 -0.298139 -0.255487 -0.248608 -0.237365 -0.235254 -0.233675 -0.211884 -0.203841 -0.098570 -0.070013 -0.056363 -0.046429 -0.030694 0.002166 0.019933 0.026628 0.091700 0.097477 0.108509 0.111460 0.122110 0.125767 0.133828 0.134016 0.138972 0.146248 0.148194 0.153806 0.171100 0.179016 0.195464 0.203525 0.210883 0.230432 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22732 0.97829 1.00675 1.07868 0.86826 1.78903 1.79773 1.80862 0.21178 0.21103 0.20925 0.58674 0.68951 0.83010 0.28683 0.59521 0.87140 1.15981 0.83022 0.89225 0.76039 1.01951 1.03438 0.85819 0.02874 0.18543 0.26615 1.15974 0.83030 0.88466 0.74703 1.14895 0.91855 0.86608 0.25611 -0.10172 0.24513 1.17431 0.81385 0.75288 0.42157 0.89535 0.91127 0.81233 -0.20794 -0.10894 0.17215 1.17440 0.81388 0.76681 0.38291 0.93517 0.85528 0.78237 -0.04049 0.05931 0.19678 1.17445 0.81387 0.75294 0.65859 0.89795 0.86500 0.77474 0.12910 0.06810 0.23379 1.17438 0.81401 0.75314 0.56244 0.93427 0.90699 0.77262 0.06355 0.12472 0.21785 1.17440 0.81403 0.75690 0.54781 0.91455 0.92507 0.76851 0.10752 0.10488 0.20479 1.17445 0.81399 0.74839 0.58522 0.81180 0.82346 0.92629 0.06786 0.15668 0.01879 1.17442 0.81412 0.75561 0.54082 0.91773 0.91461 0.77011 -0.00743 0.13071 0.22882 1.17444 0.81414 0.75858 0.52882 0.94365 0.89411 0.75988 0.13677 -0.01198 0.20984 1.17443 0.81407 0.75927 0.52071 0.89081 0.80023 0.91005 0.03797 0.21856 0.09534 1.17443 0.81407 0.75908 0.52149 0.88525 0.78606 0.93007 0.00812 0.15150 0.19527 1.17446 0.81418 0.78460 0.47947 0.86702 0.91843 0.77276 0.21105 0.17978 0.20350 1.17442 0.81416 0.75770 0.51494 0.88200 0.79225 0.92778 0.04120 0.17095 0.13716 1.17442 0.81416 0.75771 0.51449 0.88547 0.79844 0.91809 0.06587 0.21788 0.06482 1.17443 0.81418 0.75774 0.52975 0.90506 0.79170 0.90116 0.15963 0.20118 -0.00919 0.51315 0.24007 0.51087 0.22548 0.51485 0.25132 0.51481 0.24881 0.51366 0.23445 0.51367 0.23398 0.51521 0.23568 0.51512 0.25357 0.51512 0.25356 0.51532 0.25327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C C C H H H H H H H H H H 0.212416 -0.035063 0.045176 0.363165 0.073585 -0.368530 -0.323979 -0.318451 -0.126943 -0.239517 -0.208247 -0.221437 -0.225334 -0.405267 -0.212578 -0.211359 -0.225663 0.246776 0.263651 0.233835 0.236378 0.251887 0.252350 0.249112 0.231313 0.231316 0.231407 0.00000 1.02353503e-01 -5.80049006e-01 -2.08139238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2602 -1.4743 -0.5290 1.5878 -83.9833 -106.4639 -101.9796 10.4761 4.9920 -0.7894 13.4923 -8.9883 -4.5040 10.4761 4.9920 -0.7894 -29.1995 58.9442 -30.1170 -15.5750 20.2131 -16.6057 22.6676 20.3111 -18.7459 -12.1942 -4955.4182 -956.0319 -464.2447 205.1087 -77.4441 50.9237 -72.8291 -186.2090 -119.1666 -1145.4325 -1003.3880 -242.3861 -30.2069 -39.3512 -6.3051 0 -1046.0939759 7.964E-9 1.885E-4 10.0311868,-6.6825592,-3.3486276,7.7887179,3.7114512,-0.5869235 C01 [X(C14H10N2S1)] 0.1023535 -0.580049 -0.2081392 @ 0.000252955 -0.000288277 -0.000016780 -0.000167264 -0.000183485 -0.000080245 -0.000502520 -0.000399051 -0.000116993 0.000349704 -0.000342100 -0.000125320 -0.000117095 0.000282416 0.000081775 -0.000464999 0.000825446 0.000222048 -0.000049527 0.000120904 0.000048221 0.000063796 -0.000031811 -0.000005776 0.000647515 0.000047863 0.000115071 -0.000042119 0.000075053 0.000021253 0.000117495 -0.000046515 -0.000002971 -0.000329626 -0.000172723 -0.000113448 -0.000206819 -0.000051746 -0.000056666 0.000379276 0.000015617 0.000003888 0.000117029 0.000092049 -0.000164918 -0.000028860 -0.000044501 0.000076130 -0.000052388 -0.000056611 0.000044689 -0.000025418 0.000006681 0.000010159 -0.000042214 -0.000036040 -0.000025311 0.000039167 0.000014303 0.000029700 0.000021712 0.000040635 0.000014618 0.000094703 0.000090882 0.000015410 0.000055901 0.000019259 0.000038185 -0.000062939 0.000050206 -0.000000519 -0.000002391 -0.000008382 -0.000034398 -0.000007956 -0.000024375 0.000012966 -0.000037118 0.000004303 0.000009233 228.2281999999999 AuxInfo=1/0/N:17,15,16,10,11,12,13,7,8,14,9,4,5,6,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s1s3s4;s4;s5;s1;s7;s8s10;s9;s9;s2s3;s12;s13;s15s16;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242571 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2281999999999 0 1 AuxInfo=1/0/N:17,15,16,10,11,12,13,7,8,14,9,4,5,6,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s1s3s4;s4;s5;s1;s7;s8s10;s9;s9;s2s3;s12;s13;s15s16;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7439.inp" -scrdir="/scratch/" chk=000242571-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 000242571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000968 0.000201 0.105917 0.033147 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.463074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.7932587899 198 460 198 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2281999999999 AuxInfo=1/0/N:17,15,16,10,11,12,13,7,8,14,9,4,5,6,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s1s3s4;s4;s5;s1;s7;s8s10;s9;s9;s2s3;s12;s13;s15s16;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648387 0.000000 2.754541 2.441359 0.000000 2.828799 2.487177 2.444347 0.000000 4.149423 1.396746 2.793375 1.448381 0.000000 1.839539 2.808874 1.339538 1.448039 2.447558 0.000000 3.173913 3.774829 3.771025 1.428408 2.484829 2.553431 0.000000 5.311234 2.432279 4.221923 2.482473 1.428558 3.766016 2.850054 0.000000 1.846365 5.328624 2.935905 4.230604 5.284101 2.856099 4.910831 6.622022 0.000000 4.571452 4.239376 4.893029 2.449684 2.842908 3.810015 1.398977 2.456486 6.303880 0.000000 5.476688 3.712658 5.073721 2.840051 2.450183 4.284399 2.455993 1.398352 7.045191 1.430447 0.000000 2.823931 5.851185 3.502255 4.994729 5.939037 3.638951 5.724255 7.286611 1.411742 7.087295 7.773101 0.000000 2.820605 5.896686 3.554039 5.011430 5.968476 3.665365 5.721839 7.309901 1.411505 7.084808 7.782806 2.457491 0.000000 4.038148 1.341601 1.386471 2.751543 2.323306 2.327190 4.178726 3.632010 4.306417 4.993694 4.773466 4.758895 4.814155 0.000000 4.140619 6.821179 4.464729 6.272282 7.103070 4.865035 7.087249 8.491931 2.438706 8.451240 9.077095 1.413711 2.831924 5.603319 0.000000 4.138657 6.860833 4.506010 6.286079 7.128252 4.885306 7.085727 8.512471 2.438868 8.449602 9.085913 2.832133 1.414018 5.650907 2.450212 0.000000 4.661165 7.276972 4.894835 6.828795 7.630978 5.383953 7.678306 9.044662 2.815818 9.056185 9.667945 2.451212 2.451106 6.003964 1.414651 1.414371 0.000000 2.730759 4.669609 4.147619 2.189448 3.478717 2.815689 1.095636 3.945677 4.572389 2.167532 3.450713 5.416768 5.400516 4.844530 6.798667 6.786084 7.388022 0.000000 6.270306 2.622961 4.826044 3.461300 2.165778 4.612753 3.943823 1.094093 7.447024 3.462418 2.186447 8.055178 8.085049 3.955172 9.187729 9.214502 9.717771 5.039456 0.000000 5.173846 5.334401 5.878279 3.443875 3.938080 4.711399 2.165060 3.441420 6.984537 1.095269 2.189182 7.778313 7.766232 6.067655 9.167550 9.157713 9.784309 2.496698 4.363306 0.000000 6.537376 4.594702 6.141900 3.935398 3.444398 5.379764 3.440792 2.164732 8.133869 2.188322 1.095447 8.854172 8.862233 5.748893 10.164049 10.171580 10.763369 4.345767 2.527923 2.510281 0.000000 2.944614 5.784022 3.658395 4.847549 5.782026 3.653481 5.494845 7.052996 2.175866 6.796060 7.482541 1.094542 3.445287 4.823454 2.185556 3.926627 3.447193 5.202117 7.827632 7.456470 8.532719 0.000000 2.939482 5.864552 3.745108 4.877870 5.835052 3.699741 5.490639 7.095221 2.175878 6.791674 7.500326 3.445471 1.094549 4.918742 3.926423 2.185533 3.446890 5.172652 7.881505 7.434525 8.547481 4.342889 0.000000 4.856796 2.087907 2.102404 3.845281 3.318563 3.292976 5.272826 4.515379 4.763113 6.064139 5.748339 5.057850 5.123480 1.094256 5.657861 5.717192 5.964167 5.918646 4.644889 7.144932 6.671858 5.201395 5.312855 0.000000 4.998565 7.439070 5.199712 7.008122 7.775117 5.648397 7.826988 9.142840 3.431095 9.159378 9.751243 2.175038 3.927368 6.232859 1.095448 3.444066 2.181873 7.555935 9.799502 9.873236 10.822870 2.514476 5.021854 6.205839 0.000000 4.995477 7.503291 5.262343 7.029777 7.815664 5.679140 7.824275 9.176415 3.431167 9.156417 9.765529 3.927568 2.175293 6.308459 3.444181 1.095439 2.181738 7.535571 9.843758 9.856736 10.835135 5.022049 2.514288 6.301451 4.351455 0.000000 5.756803 8.173057 5.849408 7.880416 8.620545 6.432671 8.763602 10.043050 3.911585 10.136686 10.715128 3.443397 3.443397 6.866260 2.179816 2.179598 1.095766 8.483751 10.671926 10.876079 11.809902 4.353255 4.353013 6.698670 2.513506 2.513467 0.000000 C14H10N2S 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 0 228.2281999999999 AuxInfo=1/0/N:17,15,16,10,11,12,13,7,8,14,9,4,5,6,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:27SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s1s3s4;s4;s5;s1;s7;s8s10;s9;s9;s2s3;s12;s13;s15s16;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1582097 0.2282603 0.2047756 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= 8001 NPrTT= 40856 LenC2= 7081 LenP2D= 23155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.78D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1045.85372702159 -1045.82574477259 0.027982249007 -1046.01567329952 -0.189928526931 -1046.01903012806 -0.003356828547 -1046.09037263447 -0.071342506408 -1046.09305548266 -0.002682848193 -1046.09371158830 -0.000656105637 -1046.09378280598 -0.000071217681 -1046.09380415113 -0.000021345149 -1046.09399010251 -0.000185951375 -1046.09398996306 0.000000139450 -1046.09399038391 -0.000000420850 -1046.09399053672 -0.000000152818 -1046.09399056728 -0.000000030553 -1046.09399056869 -0.000000001411 -1046.09399056887 -0.000000000185 -1046.09399056885 0.000000000019 -1046.09399056887 -0.000000000021 -1046.09399057 18 1.041752651180e+03 -4.761161097749e+03 1.518521197210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022964. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 6.34D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 1.60D+02 2.47D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 1.63D+00 1.60D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 2.36D-03 4.85D-03. 70 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 3.69D-07 5.76D-05. 17 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 5.60D-11 8.97D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 5.46D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.059 -19.226 159.922 -0.389 -0.569 109.840 507.865 -44.326 378.031 -0.765 -1.086 212.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1521.400S 2018-01-17T01:44:25.000+01:00 -88.10614 -14.01136 -14.00715 -9.98815 -9.96719 -9.95964 -9.94623 -9.94251 -9.92842 -9.92790 -9.92711 -9.92102 -9.91876 -9.91868 -9.91714 -9.91658 -9.91649 -7.70771 -5.73093 -5.72525 -5.71760 -0.91290 -0.82943 -0.79389 -0.78841 -0.73230 -0.70824 -0.69286 -0.68550 -0.65733 -0.60174 -0.59446 -0.55803 -0.55610 -0.53299 -0.49970 -0.48855 -0.46956 -0.44753 -0.42575 -0.41400 -0.41344 -0.40276 -0.39505 -0.39481 -0.38441 -0.38018 -0.35210 -0.34044 -0.33302 -0.33095 -0.32175 -0.31540 -0.30836 -0.29814 -0.25549 -0.24860 -0.23737 -0.23526 -0.23367 -0.21189 -0.20384 -0.09857 -0.07001 -0.05637 -0.04643 -0.03069 0.00217 0.01994 0.02663 0.09170 0.09749 0.10851 0.11146 0.12212 0.12576 0.13382 0.13402 0.13897 0.14627 0.14819 0.15381 0.17113 0.17903 0.19548 0.20351 0.21085 0.23045 0.23886 0.24218 0.24660 0.25050 0.26383 0.26646 0.27378 0.27673 0.28223 0.28844 0.30241 0.31031 0.32184 0.32585 0.32722 0.34032 0.34262 0.34580 0.34799 0.35339 0.35625 0.36749 0.36941 0.38009 0.38834 0.39442 0.39751 0.39801 0.40142 0.40661 0.41279 0.42298 0.42500 0.43114 0.44089 0.44990 0.46446 0.47114 0.49238 0.51005 0.51587 0.53039 0.55320 0.57268 0.58879 0.58958 0.59126 0.59457 0.60520 0.60818 0.61442 0.62583 0.65857 0.66632 0.67012 0.71002 0.71272 0.73538 0.74391 0.75463 0.81368 0.81799 0.82868 0.83740 0.90387 0.90956 0.91767 0.93029 0.94306 0.95482 0.97450 0.99468 1.01324 1.02448 1.04322 1.11252 1.11910 1.12726 1.14743 1.16898 1.18926 1.22119 1.24303 1.28152 1.29378 1.41643 1.45791 1.47053 1.48041 5.14705 5.15042 5.28577 7.50836 22.27536 22.30041 22.47016 22.50480 22.51661 22.54240 22.55747 22.60186 22.62927 22.64845 22.66084 22.68905 22.75657 22.76357 31.52670 31.53765 191.77627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C C C H H H H H H H H H H 0.212568 -0.035180 0.045120 0.363084 0.073772 -0.368599 -0.324016 -0.318545 -0.126977 -0.239537 -0.208303 -0.221494 -0.225277 -0.405084 -0.212552 -0.211373 -0.225625 0.246752 0.263662 0.233836 0.236390 0.251915 0.252323 0.249112 0.231296 0.231333 0.231398 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 S N N C C C C C C C C C C C C C C 0.212568 -0.035180 0.045120 0.363084 0.073772 -0.368599 -0.077264 -0.054883 -0.126977 -0.005701 0.028087 0.030421 0.027046 -0.155972 0.018744 0.019960 0.005773 0.00000 -7.60347963e-02 -6.20094618e-01 1.60209464e-03 2.84059071e+02 -1.92255769e+01 1.59921614e+02 -3.88714730e-01 -5.69082463e-01 1.09839868e+02 -0.0005 0.0011 0.0018 4.4139 8.0597 10.7030 16.7603 24.5030 53.3314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8030 24.2437 53.3266 85.6182 154.0896 173.6200 202.7019 230.3976 272.1257 372.3518 399.0404 403.2736 415.0096 443.7686 463.1781 488.6865 515.3850 544.5014 567.7874 609.8958 653.6209 660.7287 679.3194 692.5343 754.9057 774.2492 790.3890 792.1595 799.0867 847.6680 882.4119 925.9691 935.3177 954.1558 969.3233 977.3306 985.0201 998.3066 1000.3773 1014.7015 1021.3907 1073.8480 1075.5259 1094.0412 1146.0591 1170.3748 1172.8258 1183.1276 1205.7344 1258.6315 1286.8577 1302.4447 1321.4593 1369.9016 1377.4747 1399.5938 1427.4971 1428.4998 1460.6642 1471.9532 1506.5958 1551.2049 1589.5937 1591.9424 1618.9949 3129.2057 3132.9563 3140.2420 3144.0085 3152.3036 3160.6222 3161.8511 3162.0490 3171.5384 3175.6050 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