Gaussian 09 GINC-KIMIK2019 CBGUSER 000241417 EM64L-G09RevD.01 16-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 252.20499999999987 0 1 AuxInfo=1/0/N:18,14,17,15,16,12,13,7,10,8,9,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:30SOOO1N2N2CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s2;s1s7;s5s8;s2;s3s4s9;s10;s10;s3;s12;s13;s15s16;s14;s7;s7;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30991.inp" -scrdir="/scratch/" chk=000241417.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 000241417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 7 7 7 8 9 10 10 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 6 8 7 10 11 14 11 6 9 8 19 20 9 11 12 13 15 21 16 22 18 23 24 17 25 17 26 27 28 29 30 1.774 1.727 1.4592 1.385 1.3579 1.4787 1.2175 1.2432 1.4241 1.4742 1.1115 1.1115 1.3808 1.4733 1.3975 1.4087 1.4012 1.0845 1.3916 1.0869 1.5114 1.1033 1.1033 1.3956 1.0905 1.4035 1.0905 1.0874 1.0964 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 7 11 6 1 2 2 2 8 8 19 1 1 7 5 5 8 2 2 12 3 3 4 10 10 15 10 10 16 3 3 3 18 18 23 12 12 17 13 13 17 15 15 16 14 14 14 28 28 29 1 2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 10 14 9 5 8 19 20 19 20 20 7 9 9 8 11 11 12 13 13 4 9 9 15 21 21 16 22 22 18 23 24 23 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 90.3963 118.0752 116.2793 115.2523 112.3076 101.8251 109.8769 109.871 112.6842 112.6872 109.6344 119.8152 109.6882 130.4966 112.3556 123.0572 124.5872 125.1614 112.401 122.4376 122.744 112.5926 124.6634 117.9344 122.2353 119.8303 118.1992 119.8796 121.9212 103.0589 107.609 107.5907 113.9075 113.9054 110.1505 120.8147 119.2162 119.9691 120.5564 119.6786 119.765 120.0577 120.1442 119.7981 111.3481 111.4415 111.4492 108.0679 108.0705 106.2401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 10 10 10 7 7 14 14 11 11 11 9 6 6 2 2 19 19 20 20 1 1 7 7 5 5 8 8 2 2 13 13 2 2 12 12 10 10 21 21 10 10 22 22 3 3 3 23 23 23 24 24 24 12 12 25 25 13 13 26 26 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 6 8 8 7 7 7 10 10 11 11 14 14 14 6 9 9 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 5 7 9 8 19 20 12 13 4 9 18 23 24 1 8 11 1 9 1 9 1 9 5 11 5 11 3 4 3 4 15 21 15 21 16 22 16 22 17 25 17 25 17 26 17 26 28 29 30 28 29 30 28 29 30 16 27 16 27 15 27 15 27 -0.0011 -179.9973 0.0016 179.942 60.2941 -60.4093 0.0553 -179.9514 0.0064 -179.9956 -179.8777 -59.2077 59.4632 0.0001 0.0012 -179.997 -0.0181 179.9832 117.628 -62.3707 -117.6587 62.3426 -0.0019 179.9962 179.9969 -0.0049 0.0146 -179.9875 -179.9833 0.0146 179.9929 -0.0051 0.0003 -179.9977 -179.9929 0.0065 0.0006 180.0 -0.0005 179.9995 179.9976 -0.0024 -0.0013 179.9999 179.9993 0.0005 -179.8922 -59.1451 59.352 63.843 -175.4098 -56.9128 -63.6502 57.0969 175.594 -0.0002 179.9998 179.9997 -0.0002 0.0012 -179.9988 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 7790 LenP2D= 24720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.85D-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 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00614 0.00650 0.00909 0.01105 0.01119 0.01516 0.01681 0.01889 0.02009 0.02023 0.02037 0.02077 0.02093 0.02097 0.02104 0.02112 0.02125 0.02147 0.02248 0.03176 0.04939 0.05444 0.05590 0.05673 0.05843 0.06055 0.06603 0.07282 0.11112 0.11555 0.13460 0.13840 0.15870 0.15991 0.16000 0.16000 0.16000 0.16007 0.16027 0.16096 0.21166 0.21993 0.22010 0.22033 0.23562 0.23914 0.24901 0.25000 0.25007 0.25065 0.25148 0.25615 0.26846 0.30834 0.31351 0.32253 0.32438 0.33169 0.33319 0.33321 0.33641 0.33683 0.34055 0.34484 0.34757 0.34786 0.35103 0.35149 0.35184 0.35469 0.35889 0.38215 0.40765 0.41685 0.42535 0.45055 0.45837 0.46014 0.46906 0.48170 0.49942 0.52824 0.68272 0.94352 RFO step: Lambda=-4.20595685D-07. 1 2 0.00075441 0.00000035 0.00000066 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.93603 3.30914 2.76244 2.66893 2.61283 2.83442 2.38761 2.38167 2.64380 2.84051 2.09654 2.09633 2.67498 2.79012 2.67625 2.67470 2.67453 2.06757 2.66203 2.06764 2.87959 2.08795 2.08803 2.66735 2.07058 2.67774 2.07025 2.06896 2.08846 2.08436 2.08437 1.49581 2.04303 2.02227 2.11385 1.84229 1.88672 1.94140 1.94244 1.91535 1.91606 1.86200 2.13127 1.99598 2.15593 1.97686 2.13534 2.17099 2.16802 2.00655 2.10861 2.16559 1.96316 2.15444 2.07539 2.12302 2.08477 2.08505 2.07448 2.12366 1.85754 1.88719 1.88681 1.96938 1.96898 1.89052 2.10972 2.07835 2.09512 2.10346 2.08369 2.09603 2.08414 2.09937 2.09968 1.91433 1.93635 1.93621 1.89245 1.89251 1.89086 -0.00111 -3.13949 0.00085 3.13817 1.03421 -1.03955 0.00075 -3.14048 0.00026 3.14129 -3.13386 -1.01352 1.02965 0.00115 -0.00058 3.14112 -0.00970 3.13326 2.11046 -1.02977 -2.13154 1.01142 -0.00050 3.14099 3.13982 -0.00187 0.00720 -3.13496 -3.13428 0.00675 -3.14106 0.00059 0.00014 -3.14139 3.14115 -0.00029 -0.00009 -3.14153 0.00000 3.14152 3.14153 -0.00013 -0.00010 -3.14157 3.14134 -0.00013 -3.14094 -1.05067 1.05198 1.07518 -3.11774 -1.01509 -1.07455 1.01571 3.11837 -0.00019 3.14130 3.14147 -0.00022 0.00024 -3.14125 -3.14148 0.00022 0.00000 -0.00001 0.00006 -0.00003 0.00022 0.00000 0.00014 0.00014 0.00003 0.00003 -0.00003 -0.00003 -0.00009 -0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00004 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00019 -0.00014 -0.00007 -0.00002 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00007 -0.00011 0.00004 -0.00002 0.00005 -0.00003 -0.00005 -0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00144 0.00028 0.00013 0.00003 0.00009 0.00001 0.00005 0.00044 0.00007 -0.00011 -0.00003 -0.00003 -0.00015 0.00005 0.00008 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00014 0.00001 -0.00013 -0.00046 0.00041 -0.00018 0.00008 0.00009 -0.00005 -0.00006 0.00012 0.00008 -0.00019 0.00011 0.00010 -0.00004 -0.00007 0.00010 -0.00002 -0.00009 0.00004 0.00000 -0.00003 0.00006 0.00002 -0.00007 0.00005 -0.00005 0.00000 0.00002 0.00003 0.00005 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00010 -0.00001 0.00000 0.00003 0.00003 0.00006 0.00058 -0.00032 -0.00053 -0.00002 0.00011 -0.00016 0.00002 0.00001 0.00008 -0.00013 -0.00009 -0.00010 -0.00011 -0.00050 0.00014 0.00028 -0.00008 0.00015 -0.00013 0.00011 -0.00005 0.00019 0.00042 0.00027 0.00020 0.00005 0.00003 -0.00018 0.00019 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00006 -0.00001 -0.00004 0.00003 0.00009 0.00005 0.00013 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00016 0.00015 -0.00009 0.00039 -0.00001 0.00009 0.00001 0.00012 0.00021 -0.00009 -0.00008 -0.00018 -0.00003 -0.00006 -0.00001 -0.00007 0.00010 -0.00009 0.00006 0.00012 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00012 -0.00074 -0.00046 -0.00016 -0.00006 -0.00019 -0.00024 -0.00026 0.00037 0.00031 0.00003 0.00014 -0.00015 0.00001 0.00025 -0.00043 0.00017 -0.00015 0.00023 -0.00008 -0.00023 -0.00004 0.00027 0.00002 -0.00005 0.00003 0.00011 -0.00008 -0.00003 0.00012 0.00007 0.00011 -0.00006 -0.00003 -0.00020 0.00004 -0.00015 0.00012 -0.00004 -0.00001 0.00005 -0.00005 0.00009 -0.00004 -0.00035 0.00002 0.00003 0.00003 0.00004 0.00023 0.00013 -0.00008 0.00007 0.00026 0.00007 0.00036 0.00047 0.00047 0.00008 -0.00009 -0.00036 -0.00032 -0.00046 -0.00032 0.00041 0.00022 -0.00017 -0.00034 -0.00035 -0.00052 0.00008 -0.00009 -0.00026 -0.00007 -0.00010 0.00009 0.00024 0.00008 0.00004 -0.00013 0.00001 0.00005 0.00002 0.00006 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00016 -0.00002 0.00031 0.00003 -0.00015 0.00018 0.00035 0.00018 0.00051 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00003 -0.00134 0.00012 0.00029 -0.00006 0.00047 0.00001 0.00014 0.00045 0.00019 0.00010 -0.00012 -0.00011 -0.00032 0.00002 0.00002 0.00000 -0.00005 0.00011 -0.00009 0.00008 0.00014 0.00004 0.00002 0.00006 0.00001 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00025 -0.00072 -0.00060 -0.00062 0.00035 -0.00037 -0.00016 -0.00017 0.00033 0.00025 0.00015 0.00022 -0.00034 0.00013 0.00036 -0.00046 0.00011 -0.00004 0.00021 -0.00017 -0.00020 -0.00004 0.00024 0.00008 -0.00003 -0.00005 0.00016 -0.00013 -0.00003 0.00014 0.00010 0.00016 -0.00008 -0.00004 -0.00025 0.00003 -0.00016 0.00013 -0.00003 -0.00002 0.00005 -0.00007 0.00011 -0.00004 -0.00046 0.00001 0.00003 0.00006 0.00007 0.00030 0.00071 -0.00040 -0.00046 0.00024 0.00017 0.00021 0.00049 0.00047 0.00016 -0.00021 -0.00046 -0.00042 -0.00058 -0.00083 0.00054 0.00050 -0.00025 -0.00019 -0.00048 -0.00042 0.00003 0.00010 0.00016 0.00021 0.00010 0.00015 0.00028 -0.00009 0.00023 -0.00015 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00018 -0.00003 0.00037 0.00002 -0.00019 0.00021 0.00045 0.00023 0.00064 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00003 3.93469 3.30926 2.76273 2.66888 2.61331 2.83443 2.38775 2.38212 2.64399 2.84061 2.09642 2.09622 2.67465 2.79014 2.67627 2.67470 2.67447 2.06768 2.66193 2.06772 2.87972 2.08799 2.08806 2.66741 2.07059 2.67777 2.07026 2.06897 2.08848 2.08435 2.08435 1.49606 2.04230 2.02168 2.11322 1.84264 1.88635 1.94124 1.94227 1.91568 1.91631 1.86214 2.13149 1.99564 2.15606 1.97721 2.13487 2.17110 2.16798 2.00676 2.10845 2.16539 1.96312 2.15468 2.07547 2.12299 2.08473 2.08521 2.07435 2.12363 1.85769 1.88728 1.88697 1.96929 1.96894 1.89028 2.10974 2.07819 2.09526 2.10343 2.08367 2.09608 2.08407 2.09947 2.09964 1.91387 1.93636 1.93623 1.89251 1.89258 1.89115 -0.00040 -3.13989 0.00039 3.13841 1.03438 -1.03935 0.00124 -3.14001 0.00042 3.14108 -3.13432 -1.01393 1.02908 0.00032 -0.00004 -3.14157 -0.00995 3.13308 2.10997 -1.03018 -2.13151 1.01152 -0.00034 3.14120 3.13992 -0.00173 0.00747 -3.13505 -3.13406 0.00660 -3.14107 0.00062 0.00016 -3.14134 3.14115 -0.00026 -0.00011 -3.14152 -0.00001 3.14155 3.14149 -0.00014 -0.00008 -3.14156 3.14132 -0.00015 -3.14075 -1.05070 1.05236 1.07520 -3.11793 -1.01488 -1.07411 1.01595 3.11900 -0.00018 3.14133 3.14145 -0.00022 0.00023 -3.14128 -3.14148 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000040 0.002723 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.612135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 5 5 7 7 7 8 9 10 10 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 6 8 7 10 11 14 11 6 9 8 19 20 9 11 12 13 15 21 16 22 18 23 24 17 25 17 26 27 28 29 30 2.0829 1.7511 1.4618 1.4123 1.3827 1.4999 1.2635 1.2603 1.399 1.5031 1.1094 1.1093 1.4155 1.4765 1.4162 1.4154 1.4153 1.0941 1.4087 1.0941 1.5238 1.1049 1.1049 1.4115 1.0957 1.417 1.0955 1.0948 1.1052 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 7 11 6 1 2 2 2 8 8 19 1 1 7 5 5 8 2 2 12 3 3 4 10 10 15 10 10 16 3 3 3 18 18 23 12 12 17 13 13 17 15 15 16 14 14 14 28 28 29 1 2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 10 14 9 5 8 19 20 19 20 20 7 9 9 8 11 11 12 13 13 4 9 9 15 21 21 16 22 22 18 23 24 23 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 85.7035 117.0568 115.8676 121.1145 105.5554 108.101 111.2342 111.2934 109.7417 109.7822 106.6846 122.1129 114.3611 123.5259 113.2655 122.3457 124.3888 124.2187 114.9666 120.8147 124.079 112.4808 123.4402 118.9113 121.6399 119.4488 119.4644 118.8587 121.6769 106.4294 108.1279 108.1063 112.8369 112.8142 108.319 120.8778 119.0805 120.0417 120.5195 119.3868 120.0937 119.4123 120.2848 120.3029 109.683 110.9445 110.9365 108.4292 108.4331 108.3381 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 6 6 10 10 10 7 7 14 14 11 11 11 9 6 6 2 2 19 19 20 20 1 1 7 7 5 5 8 8 2 2 13 13 2 2 12 12 10 10 21 21 10 10 22 22 3 3 3 23 23 23 24 24 24 12 12 25 25 13 13 26 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 6 8 8 7 7 7 10 10 11 11 14 14 14 6 9 9 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 5 7 9 8 19 20 12 13 4 9 18 23 24 1 8 11 1 9 1 9 1 9 5 11 5 11 3 4 3 4 15 21 15 21 16 22 16 22 17 25 17 25 17 26 17 26 28 29 30 28 29 30 28 29 30 16 27 16 27 15 27 15 -0.0635 -179.8794 0.0489 179.8038 59.2557 -59.562 0.0429 -179.9361 0.0149 179.9825 -179.557 -58.0701 58.9949 0.0656 -0.0333 -180.0273 -0.5556 179.5228 120.9202 -59.0014 -122.1282 57.9502 -0.0285 179.9654 179.8987 -0.1074 0.4123 -179.6198 -179.5811 0.3868 -179.9696 0.034 0.0082 -179.9882 179.9745 -0.0168 -0.0053 -179.9966 -0.0001 179.996 179.9964 -0.0075 -0.0058 -179.9987 179.9853 -0.0077 -179.9626 -60.1991 60.2741 61.603 -178.6335 -58.1603 -61.5674 58.1961 178.6693 -0.0107 179.9834 179.9931 -0.0127 0.0137 -179.9804 -179.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 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2.974415 2.350646 2.618817 1.503134 0.000000 2.667413 3.755682 2.377578 2.415017 1.399041 2.316906 2.571676 1.415536 0.000000 4.285174 1.412338 6.864769 4.989266 6.068171 6.113332 2.451503 3.718702 4.987244 0.000000 4.092419 4.502739 1.382652 1.263467 2.519448 3.671398 3.079853 2.558239 1.476469 5.485878 0.000000 5.329975 2.499991 6.883667 4.725754 6.652935 6.936408 2.876666 4.359719 5.397112 1.416211 5.518101 0.000000 4.904458 2.384439 8.163573 6.380647 7.073934 6.909158 3.719683 4.777921 6.139511 1.415389 6.797420 2.462242 0.000000 6.425478 6.875838 1.499910 2.761704 4.254974 5.515067 5.420898 4.992946 3.759472 7.717235 2.443578 7.479920 9.086516 0.000000 6.647417 3.764530 8.211168 5.980588 8.067991 8.327909 4.290910 5.767793 6.808591 2.438599 6.863589 1.415299 2.825593 8.698240 0.000000 6.310197 3.687577 9.298235 7.345728 8.411399 8.300892 4.889168 6.084003 7.402428 2.439094 7.917264 2.833788 1.408683 10.099101 2.442269 0.000000 7.072342 4.233635 9.327878 7.183812 8.856829 8.937633 5.127301 6.508306 7.698746 2.824510 7.954583 2.458837 2.453496 9.934808 1.411501 1.417000 0.000000 7.373751 8.209499 2.421696 4.248510 4.888534 6.095568 6.777693 6.142816 4.787550 9.139868 3.707102 8.974151 10.483523 1.523811 10.211550 11.546457 11.432140 0.000000 3.573673 2.131326 4.387584 2.578748 4.152576 4.639402 1.109441 2.148689 2.878835 2.757164 3.045674 2.829978 4.076379 5.196594 4.181989 5.099691 5.151326 6.601835 0.000000 3.581813 2.131973 4.370518 2.563107 4.150521 4.642660 1.109330 2.149122 2.872728 2.760193 3.031162 2.834333 4.079347 5.176574 4.186878 5.103626 5.156094 6.578383 1.779935 0.000000 5.339450 2.794407 6.063248 3.809046 6.209757 6.681560 2.576687 4.063210 4.867365 2.197362 4.737185 1.094112 3.461538 6.527076 2.173195 3.927772 3.442863 8.038875 2.332001 2.335932 0.000000 4.505310 2.559958 8.376954 6.824763 6.935953 6.579471 4.018037 4.775557 6.187097 2.166886 7.054390 3.442672 1.094148 9.435737 3.919477 2.190962 3.454816 10.760717 4.511440 4.513424 4.353994 0.000000 6.681547 6.846995 2.121744 2.694769 4.726435 5.963964 5.403021 5.163537 4.065480 7.578916 2.693706 7.232950 8.962297 1.104897 8.388803 9.904159 9.657541 2.202200 5.269409 4.938663 6.248664 9.380352 0.000000 6.687444 6.865698 2.121496 2.707193 4.722961 5.961026 5.418055 5.172679 4.069425 7.599729 2.700053 7.253203 8.984628 1.104940 8.410032 9.927509 9.680340 2.201953 4.972670 5.265653 6.266943 9.402484 1.791405 0.000000 7.499403 4.661676 8.481056 6.170665 8.668610 9.053070 4.943701 6.446440 7.344488 3.429032 7.188758 2.170504 3.921286 8.785051 1.095704 3.437851 2.177485 10.308788 4.698926 4.703961 2.485773 5.015114 8.409108 8.429250 0.000000 6.962520 4.551538 10.286957 8.394447 9.232230 9.009762 5.850032 6.945365 8.305138 3.430029 8.911282 3.929305 2.167745 11.138228 3.437160 1.095527 2.182847 12.569218 6.103060 6.106828 5.023299 2.520937 10.957413 10.981509 4.346807 0.000000 8.159661 5.328158 10.332353 8.139445 9.943177 10.032431 6.200016 7.596523 8.768921 3.919354 8.968034 3.449945 3.445063 10.870182 2.179377 2.184525 1.094844 12.379802 6.177765 6.182837 4.343474 4.362909 10.556668 10.579772 2.512175 2.518743 0.000000 8.398134 9.036172 3.395643 4.893237 5.969397 7.187852 7.582933 7.083977 5.771940 9.871222 4.571179 9.574374 11.246185 2.162829 10.739859 12.238668 12.016930 1.105164 7.333912 7.309797 8.583469 11.595961 2.552821 2.552284 10.733113 13.285962 12.918878 0.000000 7.356627 8.416079 2.672879 4.672237 4.795994 5.937472 7.021232 6.261531 4.883684 9.414765 3.985326 9.338961 10.724122 2.177204 10.608779 11.832936 11.789199 1.102996 6.784317 6.991695 8.445333 10.938483 3.115023 2.549275 10.759468 12.832867 12.758819 1.791289 0.000000 7.351830 8.401275 2.673392 4.665265 4.799971 5.941012 7.010042 6.254465 4.880875 9.398368 3.981368 9.323547 10.705851 2.177107 10.592234 11.813748 11.770810 1.103000 7.004702 6.749597 8.432035 10.919946 2.549255 3.114805 10.743906 12.812671 12.739969 1.791336 1.788506 0.000000 0.6642786 0.1714420 0.1366294 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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 7784 LenP2D= 24616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.37D-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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1196.20076338269 -1195.65112166859 0.549641714093 -1196.23077837025 -0.579656701651 -1196.44415927223 -0.213380901988 -1196.47132154391 -0.027162271679 -1196.54021012807 -0.068888584157 -1196.54737934588 -0.007169217813 -1196.54802926321 -0.000649917325 -1196.54816125379 -0.000131990582 -1196.54817880131 -0.000017547517 -1196.54818035496 -0.000001553653 -1196.54827013728 -0.000089782321 -1196.54826865804 0.000001479237 -1196.54827052725 -0.000001869202 -1196.54827050914 0.000000018102 -1196.54827054501 -0.000000035865 -1196.54827055149 -0.000000006476 -1196.54827055188 -0.000000000399 -1196.54827055194 -0.000000000054 -1196.54827055188 0.000000000061 -1196.54827055 20 1.192931345686e+03 -5.505915485696e+03 1.768511604056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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. 5.75787677e-01 1.04254929e+00 -7.46997892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.047948618 -0.023509340 0.011176007 -0.003079717 0.001531232 -0.000686822 -0.011786074 -0.011134755 0.008521816 0.043847846 0.041760130 -0.031861687 -0.037184096 0.055334896 -0.033349864 -0.010763412 -0.056374003 0.038485993 0.007409088 0.003383220 -0.002923214 -0.006602868 0.012762803 -0.007897060 -0.012928005 0.000512920 0.000865170 0.002088032 -0.010844691 0.006978668 -0.021597297 -0.035414850 0.025577658 -0.002568449 0.003130474 -0.001857414 0.001451026 0.001493259 -0.001133764 -0.001159488 -0.002330154 0.001660302 0.003035174 0.008712297 -0.006081020 0.009045199 -0.007010025 0.003829190 0.010603889 0.001493335 -0.001973922 -0.009914561 0.000999136 0.000256591 -0.003215139 0.002920739 0.002315530 -0.003708782 -0.000731225 -0.003111800 -0.004863574 0.003705408 -0.002018952 -0.002637147 -0.002933717 0.002199212 -0.001065196 0.002680845 -0.002763063 -0.000922086 0.003659676 -0.001285496 0.000988507 0.002753626 -0.001925259 0.002503573 -0.002226874 0.001253072 0.004928266 0.001114114 -0.001201152 -0.002564186 0.004516618 -0.002772359 0.001084867 -0.001813815 -0.002889885 0.001625992 0.001858720 0.002613522 0.056374003 0.015695180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.57417645018 -1196.57433726502 -0.000160814840 -1196.57430814563 0.000029119387 -1196.57434016808 -0.000032022453 -1196.57441975442 -0.000079586338 -1196.57441251664 0.000007237779 -1196.57442021518 -0.000007698533 -1196.57442032255 -0.000000107370 -1196.57442045105 -0.000000128499 -1196.57442048109 -0.000000030043 -1196.57442048162 -0.000000000532 -1196.57442048168 -0.000000000056 -1196.57442048169 -0.000000000017 -1196.57442048 13 1.191742565499e+03 -5.455683006434e+03 1.744272196276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.136371 -18.821004 -18.807753 -18.777492 -14.098061 -14.089153 -10.053803 -9.994541 -9.990093 -9.985937 -9.973587 -9.968779 -9.914857 -9.914260 -9.913565 -9.909731 -9.907269 -9.902620 -7.736190 -5.757398 -5.752971 -5.749667 -1.026172 -1.002993 -0.985769 -0.946679 -0.803734 -0.779117 -0.746149 -0.709185 -0.698856 -0.683504 -0.658663 -0.611703 -0.590826 -0.559615 -0.550256 -0.536395 -0.509747 -0.494331 -0.480756 -0.457095 -0.444827 -0.444294 -0.429481 -0.417883 -0.415315 -0.410131 -0.391213 -0.382350 -0.381837 -0.377855 -0.364207 -0.356210 -0.349423 -0.338399 -0.329586 -0.329238 -0.321843 -0.315838 -0.298799 -0.296982 -0.283877 -0.271426 -0.249864 -0.248882 -0.241938 -0.233411 -0.203840 -0.118511 -0.098576 -0.091766 -0.044441 -0.033295 0.005769 0.020153 0.038967 0.063036 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74118 1.22712 0.98054 1.00515 1.11194 0.91152 1.79715 1.79541 1.79922 0.21071 0.21140 0.21096 0.68086 0.65845 0.70434 0.56946 0.46732 0.64035 1.13233 0.85934 0.94383 0.91023 0.95613 1.20523 1.26935 0.17249 0.39894 0.44202 1.13242 0.85923 0.95422 0.90319 1.06093 1.13778 1.21180 0.23199 0.33753 0.41698 1.13252 0.85917 0.97257 0.87091 1.18318 1.13178 1.06167 0.35256 0.34604 0.36112 1.15983 0.83015 0.90651 0.71837 1.11145 0.90494 0.87939 0.25609 0.03058 0.17013 1.16079 0.82923 0.97263 0.95392 0.75241 0.94905 0.90035 0.19932 0.18910 0.25334 1.17434 0.81409 0.74499 0.64271 0.74709 0.90561 0.95772 0.05063 0.09230 0.14477 1.17449 0.81376 0.75092 0.71638 0.93537 0.83646 0.78095 0.07372 0.08093 0.19392 1.17432 0.81393 0.76042 0.38065 0.83499 0.88379 0.88929 0.00935 0.01291 0.13428 1.17448 0.81405 0.77841 0.29139 0.79192 0.89409 0.84198 -0.10267 0.00850 0.11910 1.17455 0.81386 0.80111 0.21222 0.80703 0.86111 0.80030 0.05264 0.10359 0.14052 1.17432 0.81418 0.74812 0.52438 0.93753 0.86979 0.83132 0.08634 0.14657 0.21060 1.17435 0.81412 0.74998 0.55137 0.90376 0.88973 0.83423 0.03989 0.20420 0.22617 1.17445 0.81420 0.75195 0.60461 0.90248 0.77082 0.89812 0.05510 0.09812 0.15579 1.17442 0.81412 0.75483 0.53819 0.90729 0.88172 0.81094 -0.02659 0.16492 0.20965 1.17443 0.81417 0.75783 0.51442 0.92694 0.86964 0.80325 0.08192 0.08975 0.16421 1.17440 0.81420 0.75322 0.52808 0.93106 0.86440 0.81536 0.12642 0.07095 0.17400 1.17421 0.81437 0.72618 0.68368 0.85395 0.93284 0.93631 0.10867 0.21358 0.22305 0.50264 0.24130 0.50262 0.24086 0.51625 0.22317 0.51154 0.23403 0.51274 0.25495 0.51279 0.25501 0.51578 0.25724 0.51563 0.25420 0.51546 0.25436 0.50685 0.28086 0.50812 0.25618 0.50813 0.25634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.276930 -0.289898 -0.246055 -0.271522 0.032547 -0.160146 -0.274260 -0.356894 0.106081 0.388751 0.233067 -0.343138 -0.387806 -0.225641 -0.229498 -0.196553 -0.252087 -0.666836 0.256066 0.256522 0.260585 0.254437 0.232309 0.232194 0.226971 0.230163 0.230188 0.212293 0.235696 0.235534 0.00000 8.88068571e-02 1.09950724e+00 -7.37245959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2257 2.7947 -1.8739 3.3723 -99.1473 -110.0167 -114.3223 -12.2376 6.8168 -0.4208 8.6815 -2.1879 -6.4935 -12.2376 6.8168 -0.4208 33.2839 31.3119 -108.2692 -7.4508 64.5727 -77.6900 -4.0221 13.8630 -43.6374 -20.0159 -6953.6286 -1499.5679 -799.3448 39.3443 237.8297 272.9332 419.9417 132.8695 438.0760 -1415.7957 -1464.2002 -383.9962 45.4930 77.1541 96.5912 0 -1196.5744205 7.92E-9 6.7E-5 6.4544663,-1.6266735,-4.8277928,-9.0983594,5.0681562,-0.312882 C01 [X(C12H12N2O3S1)] 0.0888069 1.0995072 -0.737246 @ -0.000020387 -0.000011322 -0.000048087 0.000043941 -0.000112522 0.000083131 -0.000263634 0.000005471 0.000044427 0.000054136 0.000117633 -0.000066166 -0.000152660 0.000118363 -0.000136804 0.000060228 -0.000086475 0.000125610 -0.000059046 0.000186464 -0.000122653 -0.000047930 -0.000015806 0.000044640 0.000200458 -0.000055536 0.000046580 -0.000084230 -0.000013995 0.000013602 0.000140393 -0.000150566 0.000028633 0.000067191 -0.000005209 0.000001427 0.000064035 0.000080512 -0.000060668 0.000066912 -0.000030472 -0.000000443 -0.000027859 -0.000007230 0.000007797 -0.000031274 -0.000024601 0.000019802 0.000015083 0.000004885 -0.000003680 -0.000092634 -0.000047866 0.000046856 0.000028603 -0.000004578 0.000028646 0.000022285 -0.000027977 -0.000012666 -0.000028713 0.000020604 -0.000007413 -0.000009579 -0.000021569 0.000013760 0.000003973 0.000019197 -0.000014222 0.000006855 0.000028974 -0.000007583 -0.000020449 0.000006033 0.000001280 0.000000334 -0.000006277 0.000004748 0.000007094 -0.000004925 0.000006318 0.000032275 0.000014511 -0.000015856 0.000011862 0.000006585 -0.000016874 0.000012737 0.000017694 -0.000004144 252.20499999999987 AuxInfo=1/0/N:18,14,17,15,16,12,13,7,10,8,9,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:30SOOO1N2N2CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s2;s1s7;s5s8;s2;s3s4s9;s10;s10;s3;s12;s13;s15s16;s14;s7;s7;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000241417 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:18,14,17,15,16,12,13,7,10,8,9,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:30SOOO1N2N2CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s2;s1s7;s5s8;s2;s3s4s9;s10;s10;s3;s12;s13;s15s16;s14;s7;s7;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5611.inp" -scrdir="/scratch/" chk=000241417-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 000241417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000081 0.046454 0.017259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.434193e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.0937969527 212 492 212 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:18,14,17,15,16,12,13,7,10,8,9,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:30SOOO1N2N2CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s2;s1s7;s5s8;s2;s3s4s9;s10;s10;s3;s12;s13;s15s16;s14;s7;s7;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889743 0.000000 5.009501 5.842057 0.000000 4.700489 4.291795 2.337908 0.000000 2.708254 4.724790 2.755356 3.678933 0.000000 2.082855 4.705303 4.015604 4.729016 1.260327 0.000000 2.850317 1.461821 4.444072 2.839738 3.778086 4.117693 0.000000 1.751121 2.400356 3.721233 2.974415 2.350646 2.618817 1.503134 0.000000 2.667413 3.755683 2.377578 2.415017 1.399041 2.316906 2.571676 1.415537 0.000000 4.285173 1.412338 6.864769 4.989266 6.068171 6.113331 2.451503 3.718701 4.987244 0.000000 4.092419 4.502739 1.382652 1.263467 2.519448 3.671398 3.079852 2.558239 1.476469 5.485878 0.000000 5.329975 2.499991 6.883667 4.725754 6.652935 6.936408 2.876666 4.359719 5.397112 1.416211 5.518101 0.000000 4.904457 2.384438 8.163573 6.380647 7.073934 6.909157 3.719684 4.777921 6.139511 1.415389 6.797420 2.462242 0.000000 6.425478 6.875838 1.499910 2.761704 4.254974 5.515067 5.420898 4.992946 3.759472 7.717235 2.443578 7.479920 9.086515 0.000000 6.647417 3.764531 8.211169 5.980588 8.067991 8.327909 4.290910 5.767794 6.808592 2.438599 6.863589 1.415300 2.825594 8.698241 0.000000 6.310198 3.687577 9.298236 7.345729 8.411400 8.300893 4.889169 6.084003 7.402428 2.439095 7.917264 2.833789 1.408684 10.099101 2.442270 0.000000 7.072342 4.233635 9.327878 7.183812 8.856829 8.937633 5.127302 6.508306 7.698747 2.824510 7.954584 2.458837 2.453497 9.934808 1.411502 1.417000 0.000000 7.373751 8.209499 2.421695 4.248509 4.888533 6.095568 6.777692 6.142817 4.787549 9.139868 3.707101 8.974151 10.483523 1.523811 10.211550 11.546457 11.432140 0.000000 3.573673 2.131326 4.387584 2.578748 4.152576 4.639401 1.109441 2.148689 2.878835 2.757163 3.045674 2.829978 4.076379 5.196594 4.181989 5.099691 5.151326 6.601835 0.000000 3.581814 2.131974 4.370519 2.563108 4.150521 4.642661 1.109330 2.149122 2.872728 2.760193 3.031162 2.834333 4.079346 5.176574 4.186879 5.103627 5.156094 6.578383 1.779935 0.000000 5.339450 2.794407 6.063248 3.809046 6.209757 6.681560 2.576687 4.063210 4.867365 2.197362 4.737185 1.094112 3.461539 6.527075 2.173195 3.927773 3.442863 8.038874 2.332001 2.335932 0.000000 4.505310 2.559958 8.376955 6.824763 6.935953 6.579471 4.018038 4.775557 6.187097 2.166886 7.054390 3.442671 1.094147 9.435737 3.919477 2.190962 3.454815 10.760717 4.511439 4.513424 4.353994 0.000000 6.681547 6.846995 2.121744 2.694769 4.726434 5.963964 5.403020 5.163537 4.065480 7.578915 2.693706 7.232949 8.962297 1.104896 8.388803 9.904159 9.657541 2.202200 5.269409 4.938663 6.248664 9.380352 0.000000 6.687444 6.865698 2.121495 2.707193 4.722961 5.961026 5.418055 5.172679 4.069424 7.599728 2.700053 7.253203 8.984628 1.104940 8.410032 9.927509 9.680340 2.201953 4.972671 5.265653 6.266943 9.402484 1.791405 0.000000 7.499403 4.661676 8.481056 6.170665 8.668611 9.053070 4.943701 6.446440 7.344488 3.429032 7.188758 2.170504 3.921286 8.785051 1.095704 3.437852 2.177485 10.308788 4.698926 4.703961 2.485774 5.015113 8.409108 8.429250 0.000000 6.962520 4.551538 10.286958 8.394447 9.232231 9.009762 5.850033 6.945366 8.305139 3.430030 8.911282 3.929306 2.167746 11.138228 3.437160 1.095526 2.182847 12.569219 6.103060 6.106828 5.023300 2.520937 10.957413 10.981510 4.346807 0.000000 8.159662 5.328158 10.332354 8.139445 9.943177 10.032431 6.200016 7.596523 8.768921 3.919355 8.968034 3.449946 3.445064 10.870182 2.179376 2.184526 1.094844 12.379802 6.177765 6.182837 4.343474 4.362909 10.556668 10.579772 2.512174 2.518743 0.000000 8.398134 9.036172 3.395642 4.893237 5.969396 7.187852 7.582932 7.083978 5.771940 9.871221 4.571179 9.574373 11.246184 2.162829 10.739859 12.238668 12.016930 1.105164 7.333912 7.309796 8.583468 11.595960 2.552821 2.552283 10.733112 13.285962 12.918878 0.000000 7.356627 8.416079 2.672879 4.672237 4.795994 5.937472 7.021232 6.261531 4.883684 9.414765 3.985326 9.338960 10.724122 2.177205 10.608779 11.832937 11.789200 1.102996 6.784317 6.991695 8.445333 10.938483 3.115023 2.549275 10.759468 12.832868 12.758819 1.791288 0.000000 7.351830 8.401275 2.673392 4.665265 4.799971 5.941013 7.010042 6.254465 4.880875 9.398368 3.981367 9.323546 10.705851 2.177106 10.592234 11.813748 11.770810 1.103000 7.004702 6.749597 8.432035 10.919947 2.549255 3.114805 10.743906 12.812671 12.739969 1.791336 1.788506 0.000000 C12H12N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:18,14,17,15,16,12,13,7,10,8,9,11,5,6,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,14.2,15.1/rA:30SOOO1N2N2CC3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s1s5;s2;s1s7;s5s8;s2;s3s4s9;s10;s10;s3;s12;s13;s15s16;s14;s7;s7;s12;s13;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6642786 0.1714420 0.1366294 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 7784 LenP2D= 24616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.37D-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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1196.25503001832 -1195.14008442241 1.114945595909 -1195.94720779526 -0.807123372841 -1196.22115904086 -0.273951245607 -1196.53062891984 -0.309469878973 -1196.54342546515 -0.012796545318 -1196.57057498167 -0.027149516513 -1196.57344326274 -0.002868281076 -1196.57440711940 -0.000963856658 -1196.57447630590 -0.000069186502 -1196.57448847243 -0.000012166523 -1196.57440557697 0.000082895460 -1196.57439715263 0.000008424337 -1196.57440629469 -0.000009142062 -1196.57440646858 -0.000000173886 -1196.57440661228 -0.000000143702 -1196.57440663503 -0.000000022747 -1196.57440664050 -0.000000005469 -1196.57440664069 -0.000000000191 -1196.57440664070 -0.000000000014 -1196.57440664074 -0.000000000035 -1196.57440664 21 1.191742638365e+03 -5.455683073993e+03 1.744272232035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735137. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 6.35D+02 1.22D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 7.97D+02 6.95D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 2.45D+00 2.16D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.69D-03 5.54D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 4.86D-07 6.40D-05. 17 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.91D-11 5.85D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 4.80D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.007 -3.519 194.531 -0.118 0.442 78.323 510.551 -15.959 434.438 -0.482 1.477 120.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1669.800S 2018-01-16T03:28:17.000+01:00 -88.13636 -18.82101 -18.80775 -18.77750 -14.09807 -14.08915 -10.05381 -9.99454 -9.99009 -9.98594 -9.97359 -9.96878 -9.91486 -9.91425 -9.91356 -9.90973 -9.90727 -9.90262 -7.73618 -5.75739 -5.75296 -5.74966 -1.02618 -1.00299 -0.98577 -0.94668 -0.80373 -0.77912 -0.74615 -0.70919 -0.69886 -0.68350 -0.65866 -0.61170 -0.59082 -0.55961 -0.55026 -0.53639 -0.50975 -0.49433 -0.48076 -0.45710 -0.44483 -0.44429 -0.42948 -0.41789 -0.41532 -0.41013 -0.39121 -0.38235 -0.38184 -0.37786 -0.36421 -0.35621 -0.34942 -0.33840 -0.32959 -0.32924 -0.32184 -0.31584 -0.29879 -0.29698 -0.28387 -0.27143 -0.24987 -0.24888 -0.24194 -0.23341 -0.20384 -0.11851 -0.09858 -0.09177 -0.04444 -0.03329 0.00577 0.02015 0.03896 0.06304 0.07777 0.08498 0.09689 0.10200 0.10519 0.12728 0.13310 0.13804 0.14682 0.14922 0.15407 0.15467 0.16229 0.17098 0.17445 0.18027 0.18350 0.19238 0.20889 0.22172 0.23496 0.23809 0.24153 0.25229 0.26068 0.26379 0.26646 0.27324 0.27536 0.27915 0.28668 0.28868 0.30104 0.31150 0.32792 0.33023 0.34542 0.35218 0.35488 0.36066 0.36893 0.37179 0.38855 0.39023 0.39972 0.40123 0.40274 0.40602 0.42158 0.42392 0.43404 0.43604 0.45518 0.45539 0.46852 0.47279 0.48001 0.48508 0.49080 0.50241 0.51894 0.53268 0.55955 0.56887 0.57104 0.59495 0.59975 0.61695 0.63329 0.64356 0.65255 0.66360 0.68674 0.70595 0.70649 0.76687 0.78992 0.80653 0.81109 0.82950 0.85346 0.86625 0.87653 0.89758 0.90490 0.92047 0.93634 0.93880 0.97743 0.98947 1.02452 1.04350 1.05182 1.05518 1.07109 1.08183 1.09922 1.10245 1.12132 1.14132 1.17220 1.19134 1.25192 1.25564 1.30333 1.31539 1.34235 1.37775 1.48694 1.66343 1.73256 1.80139 5.06120 5.11338 5.15713 7.41785 22.27272 22.31109 22.48155 22.51755 22.53166 22.54769 22.57562 22.61123 22.62352 22.66354 22.67940 22.76449 31.30766 31.49816 41.50414 41.53057 41.55445 191.66817 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.276824 -0.289896 -0.246073 -0.271483 0.032559 -0.160197 -0.274252 -0.356779 0.106118 0.388944 0.232978 -0.343295 -0.387782 -0.225613 -0.229503 -0.196528 -0.252099 -0.666754 0.256054 0.256513 0.260565 0.254429 0.232300 0.232190 0.226969 0.230157 0.230191 0.212280 0.235673 0.235511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N C C C C C C C C C C C C 0.276824 -0.289896 -0.246073 -0.271483 0.032559 -0.160197 0.238315 -0.356779 0.106118 0.388944 0.232978 -0.082730 -0.133353 0.238877 -0.002534 0.033630 -0.021908 0.016709 0.00000 4.64216686e-02 -1.32603651e+00 -8.17016162e-04 2.57006747e+02 -3.51937623e+00 1.94530560e+02 -1.17632706e-01 4.41825536e-01 7.83234161e+01 -6.7950 -2.9999 0.0007 0.0011 0.0017 3.4344 21.3612 33.8567 42.8022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2598 33.8405 42.8010 43.7627 71.7692 89.8851 101.2108 123.9385 171.5911 177.3050 185.1745 225.6240 242.9131 271.2837 275.2835 298.4754 337.6687 368.2472 412.2583 450.5506 485.4321 486.8386 502.5885 555.4632 606.5595 610.0924 644.5437 693.6133 697.9314 732.4913 759.0905 762.6332 793.2689 799.2398 807.2319 827.3295 894.8666 937.6814 963.0761 973.0960 981.9310 985.5910 998.9682 1021.1394 1024.9356 1085.4230 1114.0588 1134.6096 1138.9598 1160.2556 1169.3670 1184.6125 1193.8278 1216.4918 1249.2986 1286.3216 1317.7350 1333.6523 1363.4739 1387.9744 1404.2438 1426.8479 1444.0707 1451.9741 1463.0037 1472.0563 1476.3273 1481.3866 1486.2291 1586.3779 1594.0475 1611.7094 2962.5893 2999.5956 3011.5480 3013.2124 3072.1951 3096.2925 3112.6186 3131.2460 3140.4111 3157.4351 3165.9711 3174.9956 3.6019 3.6156 4.5864 5.3181 4.9597 3.8703 5.3313 4.3008 2.9474 7.4535 5.5968 3.3816 1.5424 7.0293 3.5957 10.3072 8.1501 4.6337 2.9339 5.7999 6.9708 8.0122 2.9442 9.6925 10.5464 6.4631 7.2478 2.1093 6.9265 9.9816 1.6079 10.8133 6.8856 1.1036 4.0846 1.2493 1.4374 7.6868 1.4159 1.6129 6.1022 1.3047 6.8025 2.4143 2.1839 1.5387 2.2458 1.4562 6.8444 4.6007 1.1439 1.2146 1.0562 3.8315 1.1375 3.8038 1.3338 1.4792 1.6932 7.0548 1.2686 1.1510 2.4081 4.1079 1.0395 1.1590 4.0402 2.8967 1.0870 10.8276 6.3483 6.3612 1.0561 1.0362 1.0579 1.1029 1.1070 1.0985 1.1026 1.0849 1.0891 1.0926 1.0957 1.1006 0.0010 0.0024 0.0050 0.0060 0.0151 0.0184 0.0322 0.0389 0.0511 0.1381 0.1131 0.1014 0.0536 0.3048 0.1605 0.5410 0.5475 0.3702 0.2938 0.6937 0.9678 1.1188 0.4382 1.7620 2.2861 1.4174 1.7740 0.5979 1.9879 3.1554 0.5459 3.7054 2.5529 0.4153 1.5682 0.5038 0.6782 3.9821 0.7738 0.8999 3.4666 0.7467 3.9996 1.4832 1.3517 1.0681 1.6422 1.1045 5.2312 3.6491 0.9216 1.0042 0.8869 3.3407 1.0460 3.7082 1.3646 1.5501 1.8546 8.0075 1.4739 1.3806 2.9587 5.1025 1.3109 1.4797 5.1882 3.7453 1.4147 16.0544 9.5040 9.7356 5.4614 5.4929 5.6531 5.9000 6.1562 6.2050 6.2937 6.2674 6.3284 6.4178 6.4707 6.5370 0.0008 0.3753 0.0238 0.1345 0.8065 3.4922 1.6382 3.6817 9.4521 0.1785 6.1838 1.1359 0.4732 6.2948 0.3042 42.3430 3.2457 9.3110 0.0098 5.0176 4.8088 1.2369 12.9454 1.1996 4.5407 0.7114 5.8391 30.6072 4.8153 6.7042 94.4482 25.0622 9.6908 3.8482 10.3530 0.2223 8.4244 187.4199 0.4276 0.4120 5.9191 0.7108 49.9742 103.3045 25.9665 8.3259 5.1919 6.2397 123.9872 345.0935 11.7891 12.1197 0.0622 211.5547 0.0260 113.5815 2.8893 71.8570 8.4882 22.5122 26.8607 17.4318 19.2163 61.9220 12.5531 53.3885 333.4959 3.4648 16.1212 170.8187 20.8251 79.0468 29.6417 20.1966 17.0250 7.9852 8.8817 25.7751 38.1939 2.4473 11.6784 33.9075 13.9312 5.8446 16 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