Gaussian 09 GINC-KIMIK2026 CBGUSER 000241164 EM64L-G09RevD.01 19-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 208.19549999999992 0 1 AuxInfo=1/0/N:15,14,11,12,8,9,7,6,5,13,10,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s1s3s4;s8;s9;s2s4s7;s11s12;s1;s3;s7;s8;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11117.inp" -scrdir="/scratch/" chk=000241164.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 000241164 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 14 15 15 15 10 15 13 5 10 16 10 13 6 7 8 9 13 17 11 18 12 19 14 20 14 21 22 23 24 25 1.7694 1.7984 1.2076 1.4145 1.4125 1.0189 1.3002 1.4497 1.4828 1.3563 1.4022 1.4022 1.4749 1.0894 1.3975 1.0903 1.3975 1.0903 1.399 1.0898 1.399 1.0898 1.09 1.0997 1.1038 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 10 10 3 3 6 5 5 8 5 5 13 6 6 11 6 6 12 1 1 3 8 8 14 9 9 14 2 2 4 11 11 12 1 1 1 23 23 24 1 3 3 3 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 15 15 15 15 10 16 16 13 6 7 7 8 9 9 13 17 17 11 18 18 12 19 19 3 4 4 14 20 20 14 21 21 4 7 7 12 22 22 23 24 25 24 25 25 103.447 117.4359 120.1878 122.3763 120.8831 115.4788 120.0724 124.4489 119.772 119.7757 120.4497 122.0892 121.891 116.0198 119.5854 120.1367 120.276 119.5856 120.1352 120.2773 113.4477 121.8947 124.6573 120.1203 119.8553 120.024 120.1203 119.8559 120.0234 119.6088 125.5291 114.8621 120.1381 119.9309 119.9307 111.6716 111.8699 108.4208 106.5652 109.3938 108.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 10 10 16 16 5 5 16 16 13 13 10 10 3 3 7 7 3 3 6 6 5 5 9 9 5 5 8 8 5 5 17 17 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 15 15 15 5 5 5 5 10 10 10 10 10 10 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 3 4 23 24 25 6 7 6 7 1 4 1 4 1 3 2 7 8 9 8 9 13 17 13 17 11 18 11 18 12 19 12 19 2 4 2 4 14 20 14 20 14 21 14 21 12 22 12 22 11 22 11 22 -177.2678 2.9192 71.0881 -48.258 -168.3171 179.9104 -0.1112 -0.0536 179.9247 -179.7337 0.0733 0.2295 -179.9635 179.8271 0.0357 179.9372 -0.0994 -90.2846 90.2874 89.7381 -89.6898 0.045 -179.9703 -179.9787 0.006 -179.65 -0.1498 -0.2259 179.2743 179.6497 0.1485 0.2257 -179.2755 -179.9798 0.0593 0.0346 -179.9263 0.0561 179.8351 -179.4434 0.3356 -0.0556 -179.8348 179.4449 -0.3344 0.1127 179.9068 -179.666 0.1281 -0.1129 -179.907 179.6659 -0.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5859 LenP2D= 19456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.05D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00545 0.00792 0.01353 0.01576 0.01764 0.01780 0.01953 0.02066 0.02076 0.02100 0.02101 0.02109 0.02115 0.02125 0.02131 0.02179 0.02465 0.03335 0.06296 0.09823 0.10204 0.11124 0.13656 0.15654 0.15925 0.15956 0.16000 0.16023 0.16040 0.16113 0.16874 0.19548 0.20850 0.21996 0.22055 0.23311 0.23950 0.24369 0.24739 0.25131 0.25396 0.25608 0.27142 0.32295 0.33361 0.33451 0.34099 0.34307 0.34632 0.34801 0.34828 0.34841 0.34859 0.35001 0.35326 0.36930 0.41340 0.41702 0.42158 0.43251 0.44610 0.45439 0.45727 0.46176 0.48480 0.52251 0.65519 0.81409 RFO step: Lambda=-9.43387971D-08. 1 2 0.00082127 0.00000038 0.00000033 0.00000018 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 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 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 3.47997 3.55585 2.38662 2.65798 2.63352 1.93257 2.47051 2.72769 2.80600 2.61126 2.68815 2.68520 2.78722 2.06354 2.66697 2.07328 2.66421 2.06952 2.67161 2.06963 2.67369 2.06959 2.06965 2.07641 2.08787 2.07634 1.73458 2.09103 2.09056 2.09890 2.10052 2.04121 2.05989 2.18207 2.11184 2.09654 2.07480 2.12799 2.10422 2.05072 2.10325 2.09972 2.07893 2.10287 2.08616 2.09382 1.97682 2.13771 2.16865 2.09772 2.08937 2.09602 2.09948 2.08862 2.09502 2.11206 2.15407 2.01703 2.08824 2.09728 2.09767 1.89481 1.84594 1.89038 1.94213 1.94729 1.93920 -3.08915 0.05452 2.04557 -0.04024 -2.12036 3.11689 -0.01914 -0.10333 3.04383 -3.11520 0.02427 0.10541 -3.03831 -3.13321 0.01069 3.10207 -0.04590 -0.58969 2.54989 2.54590 -0.59770 -0.01871 3.09776 3.12894 -0.03777 3.13920 -0.05730 -0.00041 3.08627 3.14051 -0.02907 -0.00304 3.11055 -3.09773 0.05041 0.06824 -3.06681 0.00097 3.12871 -3.08637 0.04138 0.00596 3.13527 -3.10751 0.02180 0.00191 -3.14086 -3.12579 0.01463 -0.00536 3.13741 -3.13463 0.00814 -0.00003 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 0.00001 0.00004 -0.00004 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00006 0.00003 -0.00001 -0.00002 -0.00014 0.00033 0.00029 0.00029 0.00030 0.00009 0.00011 0.00011 0.00013 0.00020 -0.00028 0.00017 -0.00030 -0.00022 0.00030 -0.00001 -0.00017 -0.00005 -0.00014 -0.00007 -0.00016 0.00000 -0.00004 0.00002 -0.00002 -0.00003 -0.00005 0.00005 0.00003 0.00002 0.00005 -0.00006 -0.00003 -0.00014 0.00002 -0.00010 0.00006 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00003 -0.00008 0.00006 -0.00003 0.00001 0.00010 0.00000 -0.00005 -0.00003 -0.00008 -0.00006 -0.00008 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00012 0.00002 0.00002 -0.00001 -0.00001 0.00015 -0.00003 -0.00012 0.00022 -0.00012 -0.00010 0.00003 0.00025 -0.00028 0.00007 0.00016 -0.00024 0.00007 0.00010 -0.00018 -0.00004 0.00007 -0.00002 0.00004 0.00002 -0.00006 0.00001 -0.00003 0.00002 -0.00007 0.00001 0.00006 -0.00009 -0.00001 0.00010 0.00009 -0.00003 -0.00017 -0.00013 0.00006 0.00017 -0.00058 -0.00089 0.00074 0.00086 0.00076 0.00015 0.00013 0.00063 0.00061 -0.00061 -0.00029 -0.00109 -0.00077 0.00011 -0.00024 0.00114 0.00084 -0.00082 -0.00052 -0.00079 -0.00050 0.00053 0.00017 0.00051 0.00014 0.00013 0.00005 -0.00016 -0.00024 -0.00013 -0.00017 0.00016 0.00012 -0.00131 -0.00100 -0.00096 -0.00065 0.00004 0.00021 0.00011 0.00027 -0.00004 0.00017 0.00000 0.00021 0.00008 -0.00014 -0.00009 -0.00031 -0.00008 0.00014 -0.00029 -0.00007 -0.00003 0.00002 -0.00004 0.00001 0.00011 -0.00001 -0.00006 -0.00002 -0.00007 -0.00006 -0.00007 0.00002 -0.00006 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00018 0.00004 0.00001 -0.00002 -0.00001 0.00017 -0.00004 -0.00013 0.00021 -0.00011 -0.00010 0.00002 0.00022 -0.00025 0.00007 0.00016 -0.00023 0.00007 0.00011 -0.00018 -0.00004 0.00008 -0.00004 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00002 -0.00009 0.00002 0.00007 -0.00009 -0.00001 0.00010 0.00006 -0.00005 -0.00011 -0.00011 0.00005 0.00015 -0.00071 -0.00056 0.00103 0.00115 0.00106 0.00024 0.00024 0.00075 0.00074 -0.00041 -0.00057 -0.00092 -0.00107 -0.00011 0.00006 0.00113 0.00068 -0.00087 -0.00066 -0.00087 -0.00065 0.00054 0.00012 0.00053 0.00012 0.00010 0.00001 -0.00011 -0.00020 -0.00011 -0.00012 0.00010 0.00009 -0.00145 -0.00099 -0.00105 -0.00059 0.00004 0.00020 0.00012 0.00028 -0.00002 0.00020 -0.00001 0.00021 0.00004 -0.00013 -0.00011 -0.00029 -0.00005 0.00012 -0.00028 -0.00010 3.47994 3.55587 2.38658 2.65798 2.63363 1.93256 2.47046 2.72767 2.80593 2.61120 2.68808 2.68522 2.78716 2.06355 2.66697 2.07330 2.66424 2.06952 2.67163 2.06963 2.67371 2.06958 2.06965 2.07641 2.08788 2.07635 1.73476 2.09107 2.09058 2.09888 2.10051 2.04138 2.05985 2.18194 2.11205 2.09643 2.07470 2.12801 2.10444 2.05047 2.10332 2.09988 2.07870 2.10295 2.08627 2.09363 1.97678 2.13779 2.16861 2.09776 2.08938 2.09596 2.09948 2.08860 2.09504 2.11197 2.15409 2.01710 2.08815 2.09727 2.09776 1.89487 1.84588 1.89027 1.94203 1.94734 1.93936 -3.08986 0.05396 2.04660 -0.03909 -2.11930 3.11714 -0.01890 -0.10259 3.04457 -3.11561 0.02371 0.10449 -3.03938 -3.13332 0.01075 3.10320 -0.04522 -0.59056 2.54924 2.54503 -0.59835 -0.01818 3.09789 3.12947 -0.03765 3.13930 -0.05729 -0.00052 3.08607 3.14040 -0.02920 -0.00294 3.11064 -3.09918 0.04942 0.06719 -3.06740 0.00101 3.12891 -3.08625 0.04166 0.00594 3.13548 -3.10753 0.02201 0.00195 -3.14100 -3.12590 0.01434 -0.00542 3.13753 -3.13491 0.00804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000019 0.004261 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468602e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 14 15 15 15 10 15 13 5 10 16 10 13 6 7 8 9 13 17 11 18 12 19 14 20 14 21 22 23 24 25 1.8415 1.8817 1.2629 1.4065 1.3936 1.0227 1.3073 1.4434 1.4849 1.3818 1.4225 1.4209 1.4749 1.092 1.4113 1.0971 1.4098 1.0951 1.4138 1.0952 1.4149 1.0952 1.0952 1.0988 1.1049 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 5 5 10 10 3 3 6 5 5 8 5 5 13 6 6 11 6 6 12 1 1 3 8 8 14 9 9 14 2 2 4 11 11 12 1 1 1 23 23 24 1 3 3 3 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 15 15 15 15 10 16 16 13 6 7 7 8 9 9 13 17 17 11 18 18 12 19 19 3 4 4 14 20 20 14 21 21 4 7 7 12 22 22 23 24 25 24 25 25 99.384 119.807 119.7804 120.2582 120.3511 116.9528 118.0227 125.0236 120.9997 120.1226 118.8776 121.9246 120.5627 117.4979 120.5073 120.3052 119.114 120.4857 119.5281 119.9668 113.2636 122.4816 124.2547 120.1904 119.712 120.0929 120.2912 119.6692 120.0358 121.0124 123.4192 115.5673 119.6471 120.1653 120.1876 108.5645 105.7644 108.3106 111.2761 111.5714 111.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 10 10 10 10 10 16 16 5 5 16 16 13 13 10 10 3 3 7 7 3 3 6 6 5 5 9 9 5 5 8 8 5 5 17 17 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 15 15 15 5 5 5 5 10 10 10 10 10 10 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 3 4 23 24 25 6 7 6 7 1 4 1 4 1 3 2 7 8 9 8 9 13 17 13 17 11 18 11 18 12 19 12 19 2 4 2 4 14 20 14 20 14 21 14 21 12 22 12 22 11 22 11 -176.9952 3.1239 117.2027 -2.3056 -121.4874 178.5847 -1.0964 -5.9205 174.3984 -178.4876 1.3909 6.0394 -174.0822 -179.5199 0.6125 177.7355 -2.6297 -33.7868 146.0982 145.8695 -34.2455 -1.0721 177.4888 179.2749 -2.1641 179.8629 -3.283 -0.0236 176.8305 179.9382 -1.6658 -0.1743 178.2217 -177.487 2.888 3.9099 -175.715 0.0553 179.2621 -176.8359 2.3709 0.3415 179.6379 -178.0475 1.249 0.1093 -179.9582 -179.0944 0.838 -0.3072 179.7603 -179.6011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.19549999999992 AuxInfo=1/0/N:15,14,11,12,8,9,7,6,5,13,10,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s1s3s4;s8;s9;s2s4s7;s11s12;s1;s3;s7;s8;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.992165 0.000000 2.667370 4.055187 0.000000 2.692991 2.299893 2.403029 0.000000 3.993806 3.596951 1.414533 2.809821 0.000000 5.105139 4.897080 2.450326 4.287716 1.482784 0.000000 4.510271 2.388197 2.400652 2.464691 1.356288 2.512646 0.000000 5.815697 5.669446 3.301174 5.128934 2.495902 1.402175 3.376413 0.000000 5.819678 5.669206 3.301246 5.130135 2.495947 1.402174 3.376125 2.434122 0.000000 1.769365 3.471936 1.412525 1.300204 2.416065 3.745271 2.746154 4.569718 4.570838 0.000000 7.025399 6.962790 4.544153 6.492743 3.776443 2.419481 4.643260 1.397465 2.802742 5.880489 0.000000 7.028682 6.962591 4.544204 6.493686 3.776470 2.419479 4.643047 2.802743 1.397461 5.881355 2.424882 0.000000 4.051887 1.207557 2.848738 1.449659 2.477945 3.870954 1.474899 4.703474 4.703545 2.393111 6.033402 6.033453 0.000000 7.558444 7.526174 5.051337 7.076497 4.274592 2.791823 5.160899 2.423305 2.423304 6.436055 1.399032 1.399035 6.598175 0.000000 1.798353 4.953778 4.102063 2.946900 5.214168 6.524952 5.318779 7.280724 7.256420 2.800826 8.573810 8.553258 4.376320 9.141515 0.000000 2.769299 5.073834 1.018926 3.316875 2.118630 2.605289 3.318845 3.300473 3.299939 2.138882 4.364743 4.364341 3.867619 4.808074 4.455023 0.000000 5.599412 2.654515 3.404596 3.439303 2.141808 2.786530 1.089359 3.497414 3.496765 3.834068 4.599455 4.598959 2.184419 5.060965 6.352602 4.244935 0.000000 5.659737 5.473307 3.369497 4.934743 2.707822 2.165649 3.413059 1.090322 3.421448 4.448778 2.162890 3.893028 4.556342 3.412955 7.030341 3.462770 3.597963 0.000000 5.666963 5.472846 3.369588 4.936930 2.707870 2.165628 3.412533 3.421434 1.090318 4.450787 3.893022 2.162897 4.556449 3.412959 6.985562 3.461832 3.596834 4.320843 0.000000 7.724780 7.686600 5.358179 7.251458 4.651810 3.407903 5.455181 2.157954 3.892505 6.646674 1.089772 3.412126 6.797719 2.161164 9.269222 5.147694 5.372449 2.489677 4.982774 0.000000 7.730095 7.686285 5.358262 7.252965 4.651855 3.407903 5.454865 3.892504 2.157955 6.648042 3.412120 1.089770 6.797807 2.161158 9.235408 5.147093 5.371699 4.982777 2.489702 4.311542 0.000000 8.573015 8.580301 6.112889 8.165870 5.364551 3.881786 6.228742 3.410057 3.410053 7.506814 2.160328 2.160328 7.675384 1.089964 10.188619 5.807629 6.066971 4.312289 4.312294 2.488158 2.488146 0.000000 2.429822 4.834064 4.420131 3.050160 5.417634 6.757830 5.399701 7.677405 7.333027 3.115890 8.961357 8.669270 4.374970 9.402138 1.099696 4.850657 6.385153 7.541728 6.906604 9.742556 9.260735 10.455585 0.000000 2.435412 4.424218 4.291542 2.697260 5.223428 6.609995 5.117000 7.266958 7.485320 2.921118 8.617845 8.802064 4.015294 9.304915 1.103783 4.805670 6.087448 6.888625 7.291843 9.254967 9.558266 10.371169 1.766298 0.000000 2.384268 6.017771 4.955967 4.019572 6.161735 7.404193 6.359946 8.089814 8.131126 3.753523 9.345888 9.381534 5.453139 9.930165 1.097142 5.151866 7.406514 7.806272 7.882063 9.995575 10.054782 10.951787 1.792855 1.790290 0.000000 1.0293317 0.2833076 0.2415395 -9.99275 -9.98158 -9.93981 -9.92749 -9.92746 -9.92496 -9.92473 -9.92446 -9.92379 -9.91293 -7.71251 -5.73586 -5.72939 -5.72191 -0.96666 -0.93017 -0.83777 -0.80730 -0.76579 -0.73370 -0.70208 -0.69441 -0.63636 -0.60641 -0.57273 -0.57142 -0.55131 -0.52747 -0.49983 -0.47616 -0.43564 -0.43447 -0.42454 -0.40930 -0.40312 -0.39810 -0.38939 -0.38277 -0.37228 -0.35393 -0.34686 -0.34504 -0.32726 -0.32718 -0.31015 -0.29287 -0.25232 -0.25185 -0.22799 -0.21789 -0.21493 -0.19505 -0.06177 -0.06166 -0.06062 -0.04821 0.00008 0.03138 0.05643 0.07610 0.07889 0.07996 0.10957 0.11614 0.12332 0.12742 0.13734 0.13835 0.14840 0.16029 0.16986 0.17632 0.18575 0.19235 0.19506 0.21171 0.23092 0.23489 0.24122 0.24631 0.25480 0.26670 0.27000 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8.258229 4.994116 7.253020 4.701976 3.449724 5.888134 2.173342 3.920467 6.335959 1.095201 3.439513 7.146143 2.179645 8.825689 4.465199 6.088976 2.488261 5.015364 0.000000 8.473406 7.260979 5.813797 7.379633 4.688364 3.446650 5.134788 3.918501 2.171551 7.039172 3.438967 1.095179 6.568980 2.180005 9.841624 5.876778 4.674022 5.014601 2.499057 4.346771 0.000000 8.657675 8.685574 6.194394 8.248107 5.424428 3.939589 6.315950 3.441527 3.442046 7.573769 2.180432 2.181662 7.758961 1.095214 10.304464 5.902202 6.139120 4.338318 4.345249 2.513270 2.513757 0.000000 2.462629 5.597689 4.766548 3.664025 5.903662 7.189045 6.002825 7.616656 8.243454 3.539219 8.953754 9.491595 5.033216 9.813066 1.098789 5.018076 7.034558 7.093570 8.209161 9.444328 10.331698 10.852983 0.000000 2.427145 3.989804 3.986486 2.219652 4.876550 6.298831 4.688204 6.884289 7.324180 2.594581 8.285680 8.652996 3.532678 9.081986 1.104853 4.559303 5.658931 6.427356 7.217441 8.872765 9.474639 10.162684 1.819085 0.000000 2.459072 5.637921 4.819378 3.683048 5.954448 7.243168 6.044260 7.510286 8.445540 3.571458 8.874913 9.677144 5.070808 9.873020 1.098754 5.106294 7.064199 6.821183 8.526773 9.267977 10.598599 10.914506 1.817237 1.817231 0.000000 1.0047269 0.2880123 0.2289461 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5844 LenP2D= 19402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.03D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1006.74246816019 -1005.81992325292 0.922544907271 -1006.70004752096 -0.880124268047 -1007.05978943292 -0.359741911957 -1007.05701392244 0.002775510482 -1007.06398396021 -0.006970037772 -1007.07195619531 -0.007972235104 -1007.07206845442 -0.000112259107 -1007.07208183202 -0.000013377603 -1007.07208519787 -0.000003365845 -1007.07221419287 -0.000128994999 -1007.07221432307 -0.000000130207 -1007.07221421274 0.000000110334 -1007.07221448963 -0.000000276890 -1007.07221451958 -0.000000029950 -1007.07221452012 -0.000000000534 -1007.07221452010 0.000000000014 -1007.07221452013 -0.000000000024 -1007.07221452 18 1.003758522137e+03 -4.356325648495e+03 1.349468395742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79160848e+00 1.83411610e+00 -2.27984505e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014424386 0.035162264 -0.005918863 -0.035169322 -0.070859548 0.007909629 -0.008493141 -0.017190370 0.001717536 -0.003418672 -0.004809448 0.000986687 0.003036953 0.022078932 -0.002079569 -0.010034979 -0.002247456 0.000822203 -0.010089476 -0.016977778 0.001981417 -0.003058909 -0.000301209 -0.007604938 -0.002046847 0.000933948 0.007844578 0.015693142 -0.006452138 -0.000295329 0.005317995 -0.000041896 -0.010031615 0.006596496 0.001509111 0.009181024 0.028975344 0.066445624 -0.007247910 0.011378092 0.001538146 -0.000833837 -0.028440976 -0.017427306 0.004149395 0.000696434 0.002470755 -0.000131161 0.004209966 -0.000030031 -0.000227981 -0.002365146 -0.000619069 -0.002408085 -0.002043543 -0.000225344 0.002757697 0.001754034 -0.000132537 -0.003376996 0.002153556 0.000386461 0.003111077 0.003794394 0.000399746 -0.000274857 0.001558732 0.000857298 0.001463394 0.003700459 0.001382264 -0.000620279 0.001871030 0.004149580 -0.000873217 0.070859548 0.014873918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.08868127040 -1007.08869598360 -0.000014713194 -1007.08869535565 0.000000627944 -1007.08869620496 -0.000000849312 -1007.08869623998 -0.000000035020 -1007.08869626624 -0.000000026252 -1007.08869626691 -0.000000000672 -1007.08869626700 -0.000000000091 -1007.08869626706 -0.000000000063 -1007.08869627 9 1.003078666611e+03 -4.336848290216e+03 1.340019091868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.109992 -18.727572 -14.080494 -14.003784 -10.021405 -9.997890 -9.990475 -9.951599 -9.938050 -9.934134 -9.933997 -9.933120 -9.932409 -9.922949 -9.921462 -7.711243 -5.734600 -5.729156 -5.720704 -0.950395 -0.924697 -0.840758 -0.805649 -0.758654 -0.725236 -0.704206 -0.693882 -0.634051 -0.609053 -0.582076 -0.570685 -0.555086 -0.533354 -0.500717 -0.475012 -0.443054 -0.430193 -0.415189 -0.412742 -0.407458 -0.401507 -0.391383 -0.387257 -0.365612 -0.357418 -0.344220 -0.337550 -0.334599 -0.328486 -0.307208 -0.304601 -0.254745 -0.251997 -0.234081 -0.217870 -0.213057 -0.193858 -0.095578 -0.066655 -0.059449 -0.035327 -0.020792 0.005020 0.047402 0.060031 0.076184 0.081033 0.105576 0.111454 0.119497 0.125361 0.138815 0.148500 0.157152 0.161339 0.166296 0.169131 0.176158 0.188385 0.191904 0.214563 0.226355 0.232543 0.242516 0.245033 0.255105 0.265337 0.267218 0.281172 0.284095 0.303939 0.312177 0.315090 0.316551 0.330677 0.333637 0.341517 0.347007 0.350360 0.365870 0.371151 0.372209 0.374749 0.389539 0.393580 0.406678 0.424813 0.430702 0.440885 0.452035 0.463325 0.469054 0.473649 0.499413 0.517893 0.533725 0.544442 0.557100 0.581487 0.584478 0.599987 0.613760 0.616698 0.630664 0.639037 0.665835 0.680514 0.711784 0.753089 0.769143 0.786769 0.801499 0.824427 0.846986 0.852590 0.858048 0.890227 0.908212 0.917230 0.929934 0.952125 0.971853 0.984600 1.011460 1.014692 1.048900 1.072929 1.092190 1.123304 1.154370 1.166204 1.186699 1.239256 1.286074 1.307226 1.364009 1.400690 1.465093 1.711078 5.099208 5.118268 5.187165 7.410763 22.271498 22.414653 22.443247 22.495342 22.527502 22.542782 22.576627 22.638245 22.650582 22.698892 22.749487 31.449899 31.520541 41.572659 191.664136 121.096117 29.117352 22.044296 22.044846 15.957073 15.957435 15.955297 15.954056 15.954655 15.955615 15.954577 15.955999 15.955819 15.955924 15.953060 18.392423 17.452270 17.460817 17.472761 2.009612 2.429742 2.060991 1.575860 1.755630 1.842239 1.605479 1.714065 1.611170 1.722374 1.733774 1.557995 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2.919885 2.762279 3.074640 2.739447 2.580641 2.703229 2.606557 2.573535 2.783593 2.797885 2.670903 2.681771 2.799598 3.808786 4.088835 2.894129 5.187688 13.841779 13.881260 13.885107 29.765127 57.408030 57.400393 57.408572 57.404481 57.406090 57.393465 57.399307 57.396333 57.396429 57.392487 57.379879 80.073847 80.071144 105.843700 495.234218 1.003078666611D+03 PT4318.800S 2018-01-19T17:01:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N N C C C C C C C C C C C H H H H H H H H H H 0.254305 -0.176455 -0.376543 0.053420 0.298374 0.258091 -0.434069 -0.385413 -0.385292 -0.277408 -0.216746 -0.216668 0.004823 -0.233367 -0.839012 0.335221 0.267284 0.257838 0.257786 0.238882 0.238827 0.239474 0.283988 0.300983 0.251680 0.00000 -9.99789 -9.99047 -9.95160 -9.93805 -9.93413 -9.93400 -9.93312 -9.93241 -9.92295 -9.92146 -7.71124 -5.73460 -5.72916 -5.72070 -0.95039 -0.92470 -0.84076 -0.80565 -0.75865 -0.72524 -0.70421 -0.69388 -0.63405 -0.60905 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-0.05768 0.16376 0.17879 0.03619 -0.17043 0.00592 -0.02985 0.17369 -0.19755 -0.04330 -0.17983 0.10419 0.13333 0.15838 0.10215 -0.06608 -0.03602 -0.14243 0.22936 0.02043 -0.09018 -0.11424 0.00219 -0.05864 -0.15465 -0.01484 0.63637 -0.10244 0.10009 0.29247 -0.57208 0.02835 0.27332 0.67568 -0.74441 -0.50166 -0.29159 0.47706 0.51887 0.00267 -0.83762 1.92074 -0.22548 0.13105 -0.01594 -0.14006 0.34369 -0.11427 -0.04224 0.08948 0.04454 0.06543 0.00618 0.00096 -0.04353 0.07935 0.05619 -0.06743 -0.01549 -0.00697 -0.01145 -0.01181 0.00007 -0.17230 -0.02598 0.01132 0.00310 0.00654 -0.00177 -0.00514 0.00871 -0.00018 -0.01190 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22734 0.97784 1.00784 1.08117 0.84164 1.79086 1.79677 1.80774 0.21171 0.21137 0.20988 0.60690 0.67512 0.81276 0.36287 0.59078 0.87810 1.13254 0.85915 0.97721 0.85678 1.26580 1.08998 1.01150 0.39677 0.28953 0.34427 1.15911 0.83116 0.82482 0.74104 0.97611 1.01306 1.14078 0.07484 0.21054 0.42517 1.15969 0.83039 0.87909 0.72609 1.13910 0.90938 0.90190 0.30516 -0.09959 0.21755 1.17442 0.81390 0.76819 0.32435 0.90091 0.85529 0.80603 -0.10874 -0.06432 0.18161 1.17434 0.81390 0.75251 0.44970 0.89208 0.83298 0.88541 -0.11864 0.11166 -0.13320 1.17431 0.81405 0.74768 0.56237 0.90595 0.91742 0.81392 0.10446 0.16501 0.22788 1.17438 0.81403 0.74964 0.56152 0.92960 0.80771 0.87658 0.12133 0.22604 0.14468 1.17439 0.81401 0.75365 0.56408 0.92066 0.80284 0.88571 0.05480 0.22153 0.18889 1.17443 0.81429 0.76972 0.49513 0.83147 0.90072 0.80801 0.17095 0.07654 0.19740 1.17442 0.81413 0.75612 0.52905 0.91372 0.80591 0.88382 -0.00570 0.20406 0.15390 1.17442 0.81413 0.75624 0.52911 0.92558 0.80229 0.87571 0.04818 0.18543 0.11578 1.17453 0.81407 0.79020 0.27837 0.89289 0.83004 0.76896 0.19947 0.07096 0.15908 1.17443 0.81415 0.75787 0.53273 0.94359 0.79540 0.85882 0.14234 0.16189 0.04770 1.17428 0.81433 0.72762 0.83451 0.77048 0.97437 0.94977 0.12149 0.22765 0.22609 0.48820 0.17360 0.50891 0.23014 0.51580 0.24515 0.51444 0.22972 0.51510 0.24936 0.51480 0.24841 0.51477 0.24662 0.50740 0.22715 0.49087 0.16926 0.50727 0.22794 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 S O N N C C C C C C C C C C C H H H H H H H H H H 0.168245 -0.223525 -0.396619 0.031241 0.348380 0.339269 -0.433057 -0.405496 -0.380553 -0.238646 -0.229426 -0.226850 0.021431 -0.228928 -0.820571 0.338209 0.260953 0.239046 0.255841 0.235544 0.236789 0.238616 0.265452 0.339868 0.264788 0.00000 2.01769813e+00 1.68224940e+00 -8.50512020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1285 4.2759 -2.1618 7.0184 -84.2467 -101.7330 -96.1778 -13.6771 6.8153 1.1589 9.8058 -7.6805 -2.1253 -13.6771 6.8153 1.1589 93.9061 -63.9075 -52.9876 37.9497 28.8854 -36.1087 40.5533 -17.6366 -29.4613 -35.0339 -3953.9163 -1209.6876 -475.3248 54.2732 164.7347 224.9356 255.2783 109.6760 219.9626 -995.3968 -847.4166 -286.9266 71.5076 65.0938 71.7849 0 -1007.0886963 7.347E-9 2.817E-5 7.2903912,-5.7102595,-1.5801317,-10.1685697,5.0670367,0.8615865 C01 [X(C11H10N2O1S1)] 2.0176981 1.6822494 -0.850512 @ 0.000010815 -0.000040889 0.000007821 -0.000015237 -0.000012780 -0.000029791 0.000060314 -0.000014028 0.000019381 -0.000012310 -0.000030820 -0.000002597 0.000025038 -0.000003022 -0.000003128 -0.000076931 0.000030815 -0.000051159 0.000034959 0.000036438 -0.000029017 -0.000015685 -0.000050189 0.000076865 -0.000015010 -0.000001100 -0.000010295 -0.000085027 0.000026482 0.000015748 -0.000015992 -0.000006826 -0.000026565 -0.000008453 -0.000005931 0.000034551 0.000067372 0.000053604 0.000029143 0.000051142 0.000014150 -0.000012491 -0.000010842 0.000006419 -0.000018343 -0.000014500 -0.000001113 -0.000016811 -0.000031101 -0.000016453 0.000023101 0.000023404 0.000004492 -0.000028218 0.000024942 -0.000001642 0.000008004 0.000001551 0.000007493 0.000002661 -0.000005205 -0.000009213 -0.000005941 -0.000004429 -0.000001257 -0.000012074 -0.000008294 -0.000011869 0.000010125 0.000009349 0.000011242 0.000026237 0.000010131 0.000015997 -0.000007208 208.19549999999992 AuxInfo=1/0/N:15,14,11,12,8,9,7,6,5,13,10,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s1s3s4;s8;s9;s2s4s7;s11s12;s1;s3;s7;s8;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241164 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.19549999999992 0 1 AuxInfo=1/0/N:15,14,11,12,8,9,7,6,5,13,10,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s1s3s4;s8;s9;s2s4s7;s11s12;s1;s3;s7;s8;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12370.inp" -scrdir="/scratch/" chk=000241164-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 000241164 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000117 0.000036 0.019624 0.004815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.6618419217 178 412 178 57 57 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 25 25 25 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 0 208.19549999999992 AuxInfo=1/0/N:15,14,11,12,8,9,7,6,5,13,10,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s1s3s4;s8;s9;s2s4s7;s11s12;s1;s3;s7;s8;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.128795 0.000000 2.713031 4.085075 0.000000 2.772386 2.357331 2.387942 0.000000 4.053735 3.657051 1.406541 2.832224 0.000000 5.154405 4.953571 2.465054 4.312225 1.484873 0.000000 4.583278 2.412952 2.390410 2.469114 1.381819 2.543503 0.000000 5.329728 6.116695 2.944281 5.129340 2.530637 1.422506 3.756991 0.000000 6.389769 5.356521 3.698718 5.231560 2.518269 1.420947 3.072124 2.448458 0.000000 1.841521 3.531751 1.393600 1.307340 2.422640 3.754976 2.748599 4.306931 4.885833 0.000000 6.649589 7.356217 4.325565 6.518478 3.824293 2.460403 4.955342 1.411300 2.825322 5.702694 0.000000 7.524350 6.735834 4.868840 6.597502 3.814284 2.457517 4.456763 2.823345 1.409841 6.149914 2.445277 0.000000 4.121780 1.262947 2.822707 1.443431 2.498069 3.895365 1.474934 4.983791 4.514728 2.387399 6.279835 5.912797 0.000000 7.641187 7.627178 5.126144 7.153512 4.329221 2.844376 5.242605 2.448912 2.449840 6.497661 1.413752 1.414854 6.675984 0.000000 1.881674 4.989572 4.137168 2.949394 5.258023 6.577618 5.337084 6.972811 7.703393 2.839346 8.344767 8.962622 4.368489 9.250697 0.000000 2.760437 5.102732 1.022672 3.292676 2.110233 2.626366 3.317139 2.658896 3.914385 2.103399 3.943700 4.877586 3.841632 4.894261 4.475387 0.000000 5.674073 2.676954 3.392276 3.452500 2.153217 2.803140 1.091977 4.098837 2.865774 3.839093 5.094358 4.165396 2.203433 5.126474 6.374414 4.242368 0.000000 4.695518 6.220809 2.699769 4.908861 2.760871 2.191410 4.028944 1.097134 3.447763 3.945327 2.168457 3.919442 5.030352 3.435933 6.398900 2.251468 4.568579 0.000000 6.612958 4.818113 3.999266 5.080484 2.726289 2.179982 2.814147 3.441298 1.095144 4.978530 3.920174 2.174723 4.164116 3.441080 7.718942 4.411635 2.389647 4.355887 0.000000 7.057881 8.258229 4.994117 7.253021 4.701977 3.449724 5.888134 2.173342 3.920467 6.335959 1.095202 3.439513 7.146143 2.179645 8.825689 4.465199 6.088976 2.488261 5.015364 0.000000 8.473405 7.260979 5.813798 7.379633 4.688364 3.446650 5.134788 3.918501 2.171551 7.039172 3.438967 1.095180 6.568980 2.180006 9.841624 5.876778 4.674021 5.014601 2.499057 4.346771 0.000000 8.657675 8.685575 6.194395 8.248108 5.424429 3.939590 6.315951 3.441527 3.442046 7.573770 2.180432 2.181662 7.758961 1.095214 10.304464 5.902203 6.139120 4.338318 4.345250 2.513270 2.513757 0.000000 2.462629 5.597690 4.766547 3.664024 5.903662 7.189045 6.002825 7.616656 8.243453 3.539219 8.953754 9.491595 5.033217 9.813066 1.098789 5.018076 7.034559 7.093570 8.209161 9.444328 10.331698 10.852983 0.000000 2.427145 3.989804 3.986486 2.219651 4.876550 6.298830 4.688203 6.884289 7.324179 2.594581 8.285679 8.652995 3.532678 9.081986 1.104853 4.559303 5.658931 6.427355 7.217440 8.872765 9.474638 10.162684 1.819085 0.000000 2.459073 5.637921 4.819378 3.683047 5.954448 7.243168 6.044260 7.510286 8.445540 3.571459 8.874914 9.677144 5.070808 9.873020 1.098753 5.106295 7.064200 6.821184 8.526773 9.267978 10.598600 10.914507 1.817236 1.817231 0.000000 C11H10N2OS 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 0 208.19549999999992 AuxInfo=1/0/N:15,14,11,12,8,9,7,6,5,13,10,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.1/rA:25SO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s6;s1s3s4;s8;s9;s2s4s7;s11s12;s1;s3;s7;s8;s9;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0047268 0.2880123 0.2289462 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= 6555 NPrTT= 33240 LenC2= 5844 LenP2D= 19402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.03D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1006.75799848117 -1005.74296505300 1.015033428164 -1006.70173123072 -0.958766177714 -1007.07589185799 -0.374160627267 -1007.07429472159 0.001597136392 -1007.07199635502 0.002298366569 -1007.08789438981 -0.015898034788 -1007.08856387706 -0.000669487250 -1007.08858823208 -0.000024355014 -1007.08859962225 -0.000011390169 -1007.08865428099 -0.000054658742 -1007.08865406501 0.000000215975 -1007.08865436243 -0.000000297422 -1007.08865445460 -0.000000092166 -1007.08865451801 -0.000000063412 -1007.08865452001 -0.000000001995 -1007.08865452005 -0.000000000038 -1007.08865452004 0.000000000002 -1007.08865452004 0.000000000004 -1007.08865452 19 1.003079052009e+03 -4.336849116068e+03 1.340019567617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781524. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 5.16D+02 1.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.50D+02 2.55D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 1.42D+00 1.44D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 1.02D-03 3.90D-03. 63 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 1.65D-07 5.94D-05. 13 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 1.31D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.73D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.01D-15 Solved reduced A of dimension 378 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.643 7.674 173.453 -4.359 7.316 72.439 390.189 54.971 437.181 -16.043 16.642 118.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.700S 2018-01-19T17:06:11.000+01:00 -88.10999 -18.72757 -14.08049 -14.00378 -10.02140 -9.99789 -9.99047 -9.95158 -9.93804 -9.93412 -9.93398 -9.93311 -9.93240 -9.92295 -9.92146 -7.71124 -5.73459 -5.72915 -5.72070 -0.95039 -0.92470 -0.84076 -0.80564 -0.75865 -0.72523 -0.70420 -0.69388 -0.63405 -0.60905 -0.58207 -0.57068 -0.55508 -0.53335 -0.50071 -0.47501 -0.44305 -0.43019 -0.41519 -0.41274 -0.40746 -0.40150 -0.39138 -0.38725 -0.36561 -0.35740 -0.34422 -0.33755 -0.33459 -0.32848 -0.30721 -0.30460 -0.25475 -0.25199 -0.23408 -0.21787 -0.21306 -0.19386 -0.09557 -0.06665 -0.05945 -0.03532 -0.02078 0.00502 0.04740 0.06003 0.07622 0.08104 0.10559 0.11147 0.11951 0.12536 0.13882 0.14852 0.15715 0.16130 0.16633 0.16912 0.17617 0.18840 0.19193 0.21458 0.22641 0.23254 0.24252 0.24504 0.25515 0.26543 0.26723 0.28118 0.28412 0.30397 0.31218 0.31511 0.31655 0.33072 0.33365 0.34155 0.34698 0.35035 0.36592 0.37119 0.37229 0.37479 0.38957 0.39363 0.40668 0.42482 0.43069 0.44088 0.45204 0.46332 0.46905 0.47364 0.49941 0.51788 0.53373 0.54445 0.55711 0.58149 0.58448 0.59999 0.61374 0.61669 0.63065 0.63895 0.66581 0.68051 0.71177 0.75313 0.76913 0.78677 0.80149 0.82442 0.84698 0.85259 0.85805 0.89024 0.90820 0.91723 0.92993 0.95210 0.97184 0.98462 1.01144 1.01470 1.04892 1.07293 1.09224 1.12333 1.15440 1.16621 1.18670 1.23928 1.28608 1.30726 1.36402 1.40067 1.46510 1.71110 5.09922 5.11827 5.18717 7.41077 22.27151 22.41466 22.44325 22.49535 22.52751 22.54280 22.57664 22.63826 22.65060 22.69890 22.74950 31.44990 31.52055 41.57266 191.66414 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 S O N N C C C C C C C C C C C H H H H H H H H H H 0.168261 -0.223511 -0.396687 0.031340 0.348376 0.339423 -0.433203 -0.405499 -0.380623 -0.238576 -0.229440 -0.226883 0.021423 -0.228939 -0.820587 0.338198 0.260991 0.239017 0.255844 0.235550 0.236809 0.238613 0.265452 0.339865 0.264787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N N C C C C C C C C C C C 0.168261 -0.223511 -0.058490 0.031340 0.348376 0.339423 -0.172212 -0.166482 -0.124779 -0.238576 0.006110 0.009927 0.021423 0.009674 0.049518 0.00000 -1.77710216e+00 -2.09408205e+00 2.85564642e-01 2.35642935e+02 7.67355149e+00 1.73453479e+02 -4.35856151e+00 7.31637940e+00 7.24393696e+01 -9.5032 -4.9600 0.0003 0.0021 0.0023 2.2014 39.6754 51.8460 80.2574 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5544 51.7862 80.2565 87.6942 130.8571 146.1534 161.6416 174.1570 238.8980 255.2632 306.7370 368.6208 393.3358 404.0898 466.7816 522.4272 581.5217 594.4033 611.7893 616.7562 634.6956 655.5105 658.6403 701.8309 731.7122 775.0746 800.4231 845.4461 855.8645 873.9205 928.7949 979.1836 983.5555 989.4125 989.7309 1002.8089 1012.4806 1023.3106 1041.8431 1088.2178 1116.6252 1177.7048 1195.7912 1212.5768 1253.7081 1318.0944 1335.2709 1342.1010 1382.7631 1424.5881 1443.5542 1449.8655 1472.0524 1482.9123 1549.1793 1580.7711 1601.6308 1613.9552 1629.4850 2986.9320 3117.6738 3119.7911 3135.5966 3146.2162 3157.2390 3158.0265 3171.7773 3191.2081 3528.1312 3.8572 3.6236 5.1476 5.1294 3.1030 1.5106 4.2048 4.4167 4.8331 5.9861 6.9074 7.0003 7.1266 2.8781 4.7003 6.5864 6.2502 3.7719 2.0177 3.2156 5.3352 5.4896 8.0054 1.7713 3.7188 1.9019 7.5165 3.2567 1.5512 1.5703 1.4369 1.7292 4.6071 2.1340 1.6086 1.3345 1.5052 2.3046 2.1417 1.6175 4.1827 1.0540 1.1336 2.6930 1.9770 1.4677 1.2458 1.6733 6.6244 2.9287 2.7868 1.0557 1.0563 2.3160 3.9183 6.1590 9.6818 6.2470 6.5257 1.0342 1.0965 1.0883 1.0864 1.0913 1.0961 1.1071 1.1016 1.0928 1.0781 0.0036 0.0057 0.0195 0.0232 0.0313 0.0190 0.0647 0.0789 0.1625 0.2298 0.3829 0.5604 0.6496 0.2769 0.6034 1.0591 1.2453 0.7852 0.4450 0.7207 1.2663 1.3898 2.0461 0.5141 1.1731 0.6732 2.8373 1.3715 0.6695 0.7066 0.7303 0.9769 2.6259 1.2308 0.9284 0.7907 0.9091 1.4219 1.3697 1.1285 3.0727 0.8613 0.9550 2.3330 1.8308 1.5024 1.3086 1.7758 7.4626 3.5018 3.4215 1.3075 1.3486 3.0007 5.5406 9.0677 14.6329 9.5875 10.2089 5.4363 6.2794 6.2409 6.2932 6.3648 6.4378 6.5055 6.5296 6.5567 7.9065 1.0344 1.3658 2.0915 3.3752 0.1723 0.9075 0.3106 10.0750 4.7389 1.7496 1.5503 5.7381 14.0153 0.6157 12.2425 3.8101 2.0224 14.5309 42.7399 19.2902 15.8289 21.5821 6.1785 43.6098 0.0643 65.9486 20.4890 2.5825 2.3498 29.7247 2.4803 6.2627 20.0592 2.3262 5.5176 0.1787 14.0300 9.2734 39.3484 7.0483 18.3331 0.1067 3.9617 249.6398 4.1472 3.8310 10.6358 5.1199 0.4773 136.3919 133.7549 5.0891 15.2631 24.9860 520.6104 13.9190 57.2928 21.6247 369.0586 57.9037 1.4508 8.9386 0.1010 10.4271 22.4873 11.0977 18.7213 3.3317 42.1388 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.01 0.12 0.00 0.01 0.08 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.03 0.04 -0.09 0.19 -0.05 0.08 -0.18 0.00 0.00 0.03 0.04 -0.09 0.15 -0.05 0.09 -0.22 0.00 0.01 0.07 -0.01 0.00 -0.06 0.01 -0.02 -0.19 0.01 0.01 0.09 0.01 0.00 0.01 0.07 -0.16 0.33 -0.08 0.15 -0.30 0.07 -0.16 0.28 -0.08 0.16 -0.38 -0.01 0.00 -0.09 0.11 -0.09 -0.25 0.00 -0.01 -0.10 -0.09 0.03 -0.28 0.00 0.01 0.14 0.00 -0.01 -0.09 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.04 0.01 0.04 -0.07 -0.01 -0.04 0.08 0.00 0.00 0.08 0.01 0.05 -0.13 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 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