Gaussian 09 GINC-KIMIK2030 CBGUSER 000280610 EM64L-G09RevD.01 24-Mar-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 290.25469999999984 0 1 AuxInfo=1/0/N:17,14,15,11,12,19,13,10,18,16,8,7,9,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1,17.1/rA:28SSO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;;;s1;;s5s6;s1;s10;s10;;s11s13;s12s13;s2s7s8;s13;s2s9;s8s18;s11;s12;s7;s14;s15;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27049.inp" -scrdir="/scratch/" chk=000280610.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 000280610 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 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 15 17 17 17 18 19 3 4 7 10 16 18 9 9 16 22 16 19 18 11 12 14 20 15 21 14 15 17 23 24 25 26 27 19 28 1.4321 1.4322 1.7933 1.718 1.7828 1.7366 1.2198 1.2238 1.3628 1.0287 1.3566 1.3788 1.4279 1.4017 1.4017 1.3928 1.0973 1.3927 1.0973 1.4074 1.4075 1.4894 1.0897 1.0897 1.1001 1.1 1.1024 1.3885 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 16 1 1 16 16 5 5 6 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 2 2 7 13 13 13 25 25 26 2 2 9 8 8 18 1 1 1 1 1 1 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 7 10 7 10 10 18 16 22 22 19 6 18 18 11 12 12 14 20 20 15 21 21 15 17 17 13 23 23 13 24 24 7 8 8 25 26 27 26 27 27 9 19 19 18 28 28 123.2143 106.5842 110.1442 106.5748 110.1551 96.7037 88.9243 122.091 120.8876 117.0214 111.4444 125.2901 118.6553 116.0546 120.1352 120.1361 119.6872 120.2908 119.9938 119.7132 120.2907 119.9899 119.7172 119.4256 120.298 120.2739 120.1478 119.8819 119.9681 120.1479 119.8883 119.9617 122.5636 113.1862 124.2502 112.6847 112.7156 110.8297 106.7005 106.7618 106.7639 118.8665 111.2741 129.8594 115.1709 119.2722 125.5568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 7 7 18 18 16 16 1 1 22 22 19 19 16 16 5 5 6 6 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 15 15 17 17 14 14 17 17 14 14 14 15 15 15 2 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 16 16 18 18 16 16 16 16 16 16 19 19 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 16 22 16 22 16 22 11 12 11 12 11 12 7 8 9 19 2 8 2 8 2 7 18 28 2 19 2 19 14 20 14 20 15 21 15 21 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 25 26 27 25 26 27 8 28 8 28 66.606 -113.4114 -66.6268 113.3557 179.9849 -0.0326 19.2507 -158.4006 158.3776 -19.2737 -91.1896 91.1592 -179.9998 -0.0001 -179.9996 -0.0009 179.998 -0.0017 0.0148 -179.9848 0.001 -179.9993 -0.0018 -179.9986 179.9848 -0.0137 -0.0159 179.9856 -178.8105 0.6466 -1.1486 178.3085 178.8141 -0.6387 1.1523 -178.3005 0.639 -179.9028 -178.8197 0.6386 -0.6462 179.8917 178.8081 -0.654 -0.1264 -179.5842 -179.5479 0.9943 0.1301 179.5917 179.5517 -0.9867 -150.2776 -29.4379 90.1539 30.3058 151.1456 -89.2626 0.0018 179.9983 -179.9997 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 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 28 28 28 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= 9870 NPrTT= 49879 LenC2= 7989 LenP2D= 24955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.45D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00871 0.01088 0.01322 0.01443 0.01559 0.01649 0.01755 0.01854 0.01947 0.02018 0.02071 0.02084 0.02113 0.02119 0.02131 0.02136 0.02156 0.02322 0.03891 0.07160 0.07339 0.10035 0.10464 0.10755 0.11973 0.12732 0.15687 0.15946 0.15992 0.16000 0.16000 0.16001 0.16018 0.16054 0.16565 0.17266 0.21997 0.22024 0.22356 0.22927 0.23616 0.24160 0.24613 0.24972 0.25000 0.25021 0.25191 0.25778 0.26035 0.27385 0.28010 0.30664 0.33438 0.33655 0.33678 0.33935 0.33981 0.34040 0.34397 0.34853 0.34882 0.38292 0.41146 0.41623 0.41842 0.43029 0.44832 0.45181 0.45608 0.45805 0.47645 0.50318 0.51539 0.57421 0.90817 0.94322 1.04381 RFO step: Lambda=-3.33913704D-07. 1 2 3 0.00174440 0.00000200 0.00000000 0.00000111 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.04988 3.04991 3.62786 3.56538 3.51547 3.43658 2.45158 2.46018 2.57299 1.93418 2.52912 2.60853 2.70058 2.65412 2.65407 2.66909 2.06902 2.66902 2.06908 2.68598 2.68620 2.86552 2.07038 2.07036 2.08510 2.08509 2.09239 2.63113 2.06016 2.13536 1.89473 1.90891 1.89447 1.90744 1.66420 1.48395 2.11867 2.01049 2.15403 1.94816 2.17748 2.05700 2.04871 2.06008 2.05820 2.16377 2.04780 2.10960 2.12540 2.04828 2.10926 2.12526 2.07370 2.10463 2.10484 2.11655 2.08035 2.08627 2.11605 2.08071 2.08639 2.10776 2.01234 2.16308 1.94808 1.94812 1.93195 1.88855 1.87181 1.87189 2.10320 1.95391 2.22607 2.02641 2.09693 2.15984 1.18837 -1.95456 -1.16903 1.97123 -3.13110 0.00916 0.35490 -2.73759 2.73520 -0.35729 -1.59685 1.59383 -3.14048 -0.00038 -3.14055 0.00072 3.13783 -0.00213 -0.00231 3.14091 -0.00007 3.13997 0.00068 3.14135 -3.14047 0.00149 0.00161 -3.13961 -3.10765 0.00472 -0.01837 3.09400 3.10778 -0.00446 0.01845 -3.09379 0.00172 3.13562 -3.11037 0.02353 -0.00187 -3.13550 3.11009 -0.02355 0.01351 -3.12037 -3.12293 0.02637 -0.01343 3.12018 3.12301 -0.02656 -2.62817 -0.51223 1.57146 0.51866 2.63460 -1.56489 -0.00098 3.14158 3.14027 -0.00036 -0.00007 -0.00008 -0.00011 -0.00014 -0.00004 0.00011 0.00002 0.00005 -0.00008 0.00001 -0.00014 0.00010 -0.00002 -0.00004 -0.00005 -0.00006 0.00000 -0.00005 0.00000 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00012 0.00002 -0.00003 0.00001 0.00004 0.00002 0.00005 -0.00011 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00005 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00009 -0.00008 -0.00005 -0.00001 0.00000 0.00000 -0.00011 0.00002 -0.00012 0.00001 -0.00002 -0.00006 -0.00006 -0.00007 -0.00001 -0.00006 -0.00001 -0.00007 -0.00007 -0.00008 -0.00001 -0.00001 -0.00005 -0.00005 -0.00004 -0.00006 0.00003 0.00003 -0.00004 0.00009 -0.00006 0.00010 -0.00016 -0.00004 -0.00004 0.00008 -0.00003 -0.00008 0.00008 0.00000 -0.00007 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00009 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00065 0.00055 0.00070 0.00059 0.00067 0.00057 -0.00014 -0.00004 0.00006 0.00016 -0.00005 0.00005 0.00049 0.00035 -0.00031 -0.00046 -0.00011 0.00004 0.00000 0.00015 -0.00015 -0.00030 -0.00023 0.00020 -0.00014 0.00004 -0.00012 0.00005 0.00034 0.00015 0.00023 0.00004 -0.00034 -0.00012 -0.00023 -0.00001 -0.00011 -0.00017 0.00008 0.00002 0.00011 0.00018 -0.00012 -0.00005 0.00001 0.00007 -0.00007 -0.00001 -0.00001 -0.00008 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00009 -0.00009 0.00051 0.00006 0.00035 -0.00010 -0.00009 -0.00010 -0.00059 -0.00083 -0.00016 0.00028 -0.00007 0.00002 0.00008 -0.00001 -0.00015 0.00023 0.00020 0.00005 0.00002 -0.00008 0.00003 -0.00008 0.00002 -0.00004 -0.00003 0.00002 -0.00002 -0.00003 -0.00008 -0.00007 -0.00005 -0.00019 0.00002 -0.00014 0.00004 0.00007 0.00007 0.00013 -0.00018 -0.00007 -0.00006 0.00017 -0.00010 -0.00004 -0.00002 0.00004 -0.00003 0.00014 0.00010 -0.00025 0.00015 -0.00011 -0.00003 0.00015 -0.00010 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00024 0.00014 0.00010 0.00003 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00021 0.00001 -0.00021 -0.00004 0.00004 0.00000 -0.00272 -0.00214 -0.00262 -0.00205 -0.00271 -0.00213 -0.00037 -0.00017 -0.00039 -0.00019 -0.00036 -0.00016 -0.00035 0.00067 -0.00024 -0.00051 0.00018 -0.00093 -0.00044 -0.00156 -0.00065 0.00041 0.00022 0.00023 0.00024 0.00056 -0.00047 -0.00016 -0.00025 0.00020 -0.00045 0.00000 0.00025 -0.00029 0.00045 -0.00009 0.00029 0.00037 -0.00016 -0.00009 -0.00030 -0.00044 0.00025 0.00011 -0.00015 -0.00023 -0.00006 -0.00014 0.00016 0.00030 0.00006 0.00021 -0.00086 -0.00085 -0.00088 -0.00077 -0.00075 -0.00079 0.00030 0.00029 0.00001 0.00000 -0.00011 -0.00012 -0.00068 -0.00091 -0.00022 0.00028 -0.00007 0.00002 -0.00004 0.00001 -0.00027 0.00023 0.00018 -0.00002 -0.00003 -0.00015 0.00002 -0.00014 0.00002 -0.00011 -0.00010 -0.00005 -0.00004 -0.00004 -0.00013 -0.00012 -0.00008 -0.00025 0.00005 -0.00011 0.00000 0.00015 0.00000 0.00022 -0.00033 -0.00011 -0.00011 0.00025 -0.00014 -0.00012 0.00006 0.00004 -0.00010 0.00014 0.00011 -0.00027 0.00017 -0.00012 -0.00004 0.00017 -0.00011 -0.00005 0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00029 0.00023 0.00006 0.00002 0.00000 -0.00009 -0.00001 0.00006 0.00003 0.00023 -0.00001 -0.00022 0.00001 0.00000 -0.00001 -0.00207 -0.00160 -0.00193 -0.00146 -0.00204 -0.00157 -0.00051 -0.00021 -0.00033 -0.00002 -0.00041 -0.00010 0.00014 0.00103 -0.00055 -0.00097 0.00007 -0.00090 -0.00044 -0.00141 -0.00080 0.00012 -0.00001 0.00043 0.00010 0.00059 -0.00060 -0.00011 0.00009 0.00035 -0.00022 0.00004 -0.00009 -0.00040 0.00022 -0.00010 0.00018 0.00019 -0.00008 -0.00007 -0.00018 -0.00026 0.00013 0.00006 -0.00015 -0.00016 -0.00013 -0.00015 0.00015 0.00022 0.00013 0.00021 -0.00086 -0.00086 -0.00089 -0.00085 -0.00085 -0.00087 0.00081 0.00036 0.00036 -0.00010 3.04977 3.04979 3.62718 3.56447 3.51525 3.43686 2.45151 2.46020 2.57296 1.93419 2.52885 2.60876 2.70076 2.65410 2.65404 2.66894 2.06904 2.66888 2.06910 2.68587 2.68610 2.86547 2.07034 2.07032 2.08497 2.08497 2.09231 2.63088 2.06021 2.13526 1.89472 1.90906 1.89448 1.90767 1.66386 1.48385 2.11856 2.01074 2.15389 1.94803 2.17754 2.05704 2.04861 2.06022 2.05831 2.16350 2.04798 2.10948 2.12536 2.04845 2.10915 2.12522 2.07371 2.10460 2.10486 2.11650 2.08035 2.08631 2.11601 2.08070 2.08644 2.10747 2.01257 2.16314 1.94810 1.94811 1.93186 1.88854 1.87186 1.87192 2.10343 1.95390 2.22585 2.02642 2.09693 2.15983 1.18630 -1.95616 -1.17095 1.96977 -3.13313 0.00759 0.35439 -2.73780 2.73488 -0.35732 -1.59726 1.59373 -3.14034 0.00065 -3.14110 -0.00024 3.13790 -0.00303 -0.00275 3.13950 -0.00087 3.14009 0.00067 -3.14141 -3.14037 0.00208 0.00102 -3.13972 -3.10756 0.00507 -0.01859 3.09404 3.10769 -0.00487 0.01867 -3.09389 0.00189 3.13581 -3.11046 0.02346 -0.00205 -3.13576 3.11022 -0.02349 0.01336 -3.12053 -3.12307 0.02623 -0.01328 3.12040 3.12315 -0.02635 -2.62904 -0.51310 1.57057 0.51782 2.63375 -1.56577 -0.00017 -3.14125 3.14062 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000036 0.007747 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.015916e-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 1 1 1 1 2 2 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 15 17 17 17 18 19 3 4 7 10 16 18 9 9 16 22 16 19 18 11 12 14 20 15 21 14 15 17 23 24 25 26 27 19 28 1.6139 1.6139 1.9198 1.8867 1.8603 1.8186 1.2973 1.3019 1.3616 1.0235 1.3384 1.3804 1.4291 1.4045 1.4045 1.4124 1.0949 1.4124 1.0949 1.4214 1.4215 1.5164 1.0956 1.0956 1.1034 1.1034 1.1072 1.3923 1.0902 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 7 16 1 1 16 16 5 5 6 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 2 2 7 13 13 13 25 25 26 2 2 9 8 8 18 1 1 1 1 1 1 2 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 4 7 10 7 10 10 18 16 22 22 19 6 18 18 11 12 12 14 20 20 15 21 21 15 17 17 13 23 23 13 24 24 7 8 8 25 26 27 26 27 27 9 19 19 18 28 28 122.3473 108.5599 109.3725 108.5453 109.2885 95.3516 85.0243 121.3906 115.1927 123.4167 111.6211 124.7604 117.8573 117.3823 118.034 117.9262 123.9748 117.3304 120.8713 121.7764 117.3577 120.8515 121.7686 118.8143 120.5867 120.5984 121.2691 119.1952 119.5343 121.241 119.2159 119.5416 120.766 115.2985 123.9355 111.6168 111.6188 110.6925 108.2059 107.2465 107.2516 120.5043 111.9511 127.5446 116.105 120.1452 123.7498 -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 = -0.0001|-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 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 3 3 4 4 10 10 3 3 4 4 7 7 18 18 16 16 1 1 22 22 19 19 16 16 5 5 6 6 1 1 12 12 1 1 11 11 10 10 20 20 10 10 21 21 15 15 17 17 14 14 17 17 14 14 14 15 15 15 2 2 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 16 16 18 18 16 16 16 16 16 16 19 19 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 16 22 16 22 16 22 11 12 11 12 11 12 7 8 9 19 2 8 2 8 2 7 18 28 2 19 2 19 14 20 14 20 15 21 15 21 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 25 26 27 25 26 27 8 28 8 68.0885 -111.9881 -66.9802 112.9431 -179.3987 0.5247 20.3344 -156.8526 156.7156 -20.4714 -91.493 91.32 -179.9362 -0.0218 -179.9404 0.0415 179.7845 -0.1223 -0.1324 179.9608 -0.0041 179.9073 0.0392 -180.014 -179.9359 0.0852 0.0925 -179.8864 -178.0555 0.2702 -1.0527 177.273 178.0629 -0.2556 1.0571 -177.2614 0.0983 179.6578 -178.2112 1.3483 -0.107 -179.6511 178.195 -1.3491 0.774 -178.784 -178.9309 1.5111 -0.7694 178.7732 178.9354 -1.5219 -150.5833 -29.3488 90.0378 29.7171 150.9516 -89.6618 -0.0564 -180.001 179.924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.25469999999984 AuxInfo=1/0/N:17,14,15,11,12,19,13,10,18,16,8,7,9,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1,17.1/rA:28SSO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;;;s1;;s5s6;s1;s10;s10;;s11s13;s12s13;s2s7s8;s13;s2s9;s8s18;s11;s12;s7;s14;s15;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.456195 0.000000 1.432115 4.914231 0.000000 1.432155 4.914129 2.519721 0.000000 7.291640 3.852786 7.374829 7.375041 0.000000 7.143281 2.835341 7.428216 7.428072 2.170299 0.000000 1.793318 2.766037 2.594806 2.594681 6.070191 5.559900 0.000000 3.104676 2.631178 3.269560 3.269779 4.251262 4.565606 2.403905 0.000000 6.576027 2.729318 6.769376 6.769418 1.219765 1.223778 5.175809 3.721129 0.000000 1.717963 5.340783 2.587844 2.588046 8.651333 8.164619 2.624247 4.643488 7.795915 0.000000 2.708118 5.954393 2.948922 3.847749 9.334804 8.749030 3.413715 5.449978 8.448779 1.401664 0.000000 2.708174 5.954090 3.847699 2.949304 9.334913 8.748726 3.413427 5.450125 8.448699 1.401717 2.423963 0.000000 4.524386 7.477012 5.188766 5.189024 11.116185 10.279961 5.080159 7.344992 10.136694 2.806700 2.426905 2.426918 0.000000 4.003505 6.999180 4.328033 4.985856 10.547739 9.789125 4.584743 6.764090 9.599314 2.423632 1.392816 2.798551 1.407438 0.000000 4.003488 6.998827 4.985694 4.328334 10.547744 9.788757 4.584446 6.764131 9.599150 2.423618 2.798541 1.392748 1.407519 2.430737 0.000000 2.769493 1.782767 3.243546 3.243546 4.713825 4.373823 1.362828 1.356611 3.863035 3.946031 4.701002 4.700882 6.440248 5.909675 5.909494 0.000000 6.013808 8.757478 6.638773 6.638922 12.476402 11.513998 6.495125 8.802172 11.456695 4.296061 3.791077 3.790876 1.489426 2.512847 2.512615 7.844888 0.000000 5.150698 1.736607 5.375049 5.375104 2.279769 2.252057 3.806740 2.336101 1.427948 6.411010 7.101898 7.101842 8.837180 8.291252 8.291113 2.465324 10.197763 0.000000 4.479176 2.587143 4.565640 4.565844 2.902741 3.583443 3.565424 1.378805 2.551116 5.975728 6.739213 6.739353 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74091 1.22756 0.97514 1.00597 1.15994 0.35422 1.79968 1.79931 1.80039 0.20849 0.20837 0.20763 0.74884 0.73658 0.75308 0.48778 0.34525 0.25274 0.74107 1.22730 0.97831 1.00608 1.10847 0.79951 1.79052 1.80149 1.80441 0.21129 0.20932 0.20907 0.60814 0.75272 0.78703 0.25935 0.59318 0.70866 1.13254 0.85898 0.96347 1.01773 1.22959 1.22413 0.95779 0.43481 0.43074 0.24361 1.13254 0.85898 0.96347 1.01774 1.22966 1.01082 1.17099 0.43490 0.27432 0.39998 1.13261 0.85892 0.98249 0.90955 1.08470 1.15334 1.11005 0.26587 0.34227 0.34950 1.13260 0.85894 0.98078 0.91127 1.37325 0.96445 1.01293 0.43811 0.23369 0.29884 1.15921 0.83102 0.81124 0.81233 0.94309 1.03961 1.11806 0.16651 0.34920 0.42195 1.15975 0.83037 0.88690 0.74707 0.94972 1.01517 0.96137 0.00482 0.21371 0.25557 1.15945 0.83060 0.90086 0.52585 1.01167 0.99201 0.99900 0.12689 0.13588 0.20856 1.17416 0.81389 0.74211 0.54230 0.86448 0.90221 0.93006 -0.00029 0.14225 0.10310 1.17438 0.81400 0.75542 0.53037 0.89007 0.82188 0.90501 0.03947 0.09071 0.19388 1.17438 0.81400 0.75541 0.53039 0.88998 0.85318 0.87384 0.03886 0.20045 0.08479 1.17444 0.81399 0.76704 0.36846 0.87944 0.82135 0.87362 -0.06454 0.00502 -0.11873 1.17436 0.81403 0.75346 0.54275 0.88762 0.85337 0.88845 0.12012 0.21403 0.12031 1.17436 0.81403 0.75341 0.54281 0.88770 0.84273 0.89909 0.11956 0.13868 0.19452 1.17445 0.81422 0.78266 0.37927 0.87181 0.84967 0.83433 -0.04399 0.17007 0.20044 1.17414 0.81432 0.72395 0.72929 0.88871 0.92952 0.93759 0.15319 0.22230 0.23858 1.17423 0.81416 0.76171 0.47027 0.79278 0.91908 0.93443 -0.02279 0.10039 0.19826 1.17442 0.81419 0.77266 0.45533 0.87678 0.88408 0.82584 0.13545 0.13221 0.15461 0.50767 0.20856 0.50767 0.20860 0.47928 0.15183 0.51586 0.22778 0.51585 0.22782 0.50999 0.25220 0.51007 0.25224 0.50621 0.24535 0.50331 0.20073 -11.0844 -3.1379 2.2225 11.7324 -127.8883 -131.9916 -126.4203 15.7022 -12.1701 7.2214 0.8785 -3.2249 2.3464 15.7022 -12.1701 7.2214 -415.7190 -32.6178 -4.3910 -19.4255 13.0460 -20.9419 -20.5889 -6.5952 -12.1748 2.8654 -10370.9916 -993.5473 -742.3826 604.5252 -473.6563 169.9189 162.1973 -114.8697 189.6855 -1760.8785 -1650.8495 -268.7629 165.5212 -65.4970 65.3222 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 0 290.25469999999984 AuxInfo=1/0/N:17,14,15,11,12,19,13,10,18,16,8,7,9,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1,17.1/rA:28SSO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;;;s1;;s5s6;s1;s10;s10;;s11s13;s12s13;s2s7s8;s13;s2s9;s8s18;s11;s12;s7;s14;s15;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632150 0.000000 1.613930 5.233240 0.000000 1.613941 5.223676 2.827889 0.000000 7.375156 4.014595 7.533178 7.512373 0.000000 7.388440 2.979417 7.775466 7.761402 2.302997 0.000000 1.919779 2.811755 2.874495 2.874244 6.121770 5.713325 0.000000 3.153261 2.716583 3.457191 3.440008 4.248525 4.672423 2.383200 0.000000 6.688938 2.826276 6.980775 6.963277 1.297320 1.301871 5.217100 3.724203 0.000000 1.886719 5.557562 2.860874 2.859410 8.879703 8.508268 2.814410 4.813186 8.025975 0.000000 2.832527 6.142491 3.132907 4.100361 9.543785 9.074531 3.569913 5.584465 8.658118 1.404500 0.000000 2.830952 6.131255 4.100975 3.128927 9.524791 9.059443 3.566554 5.571318 8.641208 1.404475 2.479888 0.000000 4.681409 7.660494 5.426175 5.422685 11.357125 10.626648 5.254066 7.493248 10.369091 2.795221 2.469673 2.469401 0.000000 4.143258 7.185574 4.524762 5.230934 10.782880 10.133120 4.749126 6.907571 9.828310 2.406059 1.412422 2.839350 1.421360 0.000000 4.142362 7.176133 5.233098 4.520411 10.766304 10.119789 4.746743 6.897153 9.813624 2.406354 2.839907 1.412384 1.421477 2.447130 0.000000 2.874445 1.860306 3.498718 3.489317 4.762393 4.515651 1.361569 1.338352 3.897629 4.136887 4.860152 4.850405 6.613333 6.077394 6.069775 0.000000 6.197765 8.948773 6.895168 6.891404 12.746710 11.880003 6.687693 8.971566 11.712441 4.311449 3.856775 3.856713 1.516367 2.552067 2.552317 8.036846 0.000000 5.259932 1.818560 5.601684 5.584869 2.336224 2.334205 3.826980 2.352745 1.429083 6.622713 7.286491 7.270786 9.034394 8.487023 8.473749 2.486173 10.413465 0.000000 4.532592 2.671851 4.733032 4.712998 2.884066 3.657943 3.552319 1.380375 2.530991 6.152438 6.883966 6.867716 8.776653 8.188099 8.174665 2.249011 10.231724 1.392335 0.000000 2.943872 6.068146 2.679645 4.413883 9.261165 8.891095 3.641621 5.389717 8.430166 2.179327 1.094881 3.463403 3.469579 2.196001 3.934172 4.775098 4.746543 7.083626 6.639779 0.000000 2.940866 6.048046 4.412642 2.674205 9.226564 8.863921 3.635642 5.365496 8.399477 2.179122 3.463294 1.094912 3.469390 3.933636 2.195912 4.757455 4.746671 7.055047 6.609912 4.353417 0.000000 2.530999 2.971548 3.534382 3.540315 6.700239 5.950566 1.023523 3.316892 5.666779 2.704660 3.314728 3.317498 4.707798 4.284017 4.286246 2.106287 6.052464 4.364515 4.354130 3.536422 3.540886 0.000000 5.001247 7.841387 5.117068 6.200045 11.427282 10.729663 5.542258 7.649584 10.465023 3.402198 2.169081 3.934882 2.180793 1.095597 3.440638 6.818639 2.755768 9.157212 8.894249 2.523637 5.029016 5.056643 0.000000 4.999869 7.826058 6.201737 5.111943 11.399492 10.707339 5.538636 7.632841 10.440535 3.402530 3.935430 2.169265 2.180971 3.440659 1.095589 6.806577 2.756258 9.135363 8.872255 5.029542 2.523828 5.060036 4.347027 0.000000 6.684886 9.592595 7.496201 7.147553 13.343035 12.523213 7.286599 9.520704 12.330275 4.833175 4.615252 4.107926 2.179358 3.426062 2.715276 8.632724 1.103390 11.021051 10.796150 5.573212 4.826376 6.696631 3.748019 2.508740 0.000000 6.685160 9.595027 7.151820 7.493564 13.350595 12.528060 7.286099 9.524985 12.336303 4.832932 4.106761 4.615870 2.179375 2.713545 3.427432 8.634846 1.103380 11.026277 10.802027 4.824547 5.574414 6.693378 2.505452 3.750360 1.787642 0.000000 6.666688 8.853484 7.428502 7.423983 12.765834 11.710689 6.853050 9.209148 11.664887 4.805273 4.348934 4.346989 2.170695 3.081104 3.078651 8.160302 1.107246 10.432129 10.398104 5.203085 5.200489 6.089713 3.193889 3.189820 1.779861 1.779911 0.000000 5.193273 3.727639 5.226394 5.203684 2.720479 4.150310 4.495437 2.146026 2.877800 6.935814 7.679736 7.662045 9.637514 9.025742 9.010932 3.262503 11.117516 2.194018 1.090191 7.384473 7.351852 5.362124 9.727617 9.703167 11.655561 11.662673 11.343614 0.000000 0.8078999 0.1212991 0.1128842 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= 212 212 213 213 213 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 49879 LenC2= 7878 LenP2D= 24427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1645.41580311072 -1644.94162107431 0.474182036410 -1645.71114487423 -0.769523799915 -1645.03976208406 0.671382790169 -1646.09817060307 -1.058408519006 -1646.11131154361 -0.013140940540 -1646.15291787722 -0.041606333616 -1646.16008091861 -0.007163041387 -1646.16173241510 -0.001651496490 -1646.16186990522 -0.000137490117 -1646.16188642391 -0.000016518691 -1646.16204858211 -0.000162158208 -1646.16204307629 0.000005505823 -1646.16204903782 -0.000005961528 -1646.16204903983 -0.000000002007 -1646.16204918920 -0.000000149372 -1646.16204920071 -0.000000011510 -1646.16204920122 -0.000000000506 -1646.16204920133 -0.000000000112 -1646.16204920135 -0.000000000021 -1646.16204920136 -0.000000000014 -1646.16204920 21 1.642726477045e+03 -7.196104443356e+03 2.247827554061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36094029e+00 -1.23453466e+00 8.74413471e-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 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015791564 -0.102826532 0.073246684 -0.020187600 -0.038050214 0.027050325 0.026759588 -0.023611093 -0.198108570 0.026380967 0.179426881 0.087303599 0.076325651 0.053049990 -0.037699914 0.005885347 -0.084759733 0.060354297 0.019973693 -0.032736564 0.023300168 -0.011814040 -0.000466685 0.000323324 -0.062188837 0.026304534 -0.018785641 -0.060515643 -0.025540024 0.018046561 0.012564749 -0.005801196 -0.015897003 0.012597116 0.013052740 0.010602708 -0.004461902 -0.001586234 0.001087445 -0.003035847 -0.000753333 -0.000000540 -0.003042011 -0.000183684 0.000828270 0.014955530 0.022498896 -0.016021493 -0.014195488 -0.005311294 0.003737766 0.005553301 0.019732578 -0.014022687 0.001421946 0.005890610 -0.004180809 0.000657763 0.001395884 0.000544873 0.000679149 -0.000060218 -0.001503556 -0.004836198 0.005910542 -0.004224480 -0.001751050 -0.002159700 -0.002025413 -0.001766108 0.001223193 0.002702523 0.000118355 0.002339125 0.002160852 0.000152634 -0.001285755 -0.002907041 0.000295884 -0.002902977 0.002109553 -0.000735381 -0.002789739 0.001978199 0.198108570 0.040151048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1646.25548794459 -1646.25549815929 -0.000010214701 -1646.25549275227 0.000005407019 -1646.25549863604 -0.000005883774 -1646.25549879355 -0.000000157514 -1646.25549885344 -0.000000059886 -1646.25549887228 -0.000000018836 -1646.25549887347 -0.000000001191 -1646.25549887359 -0.000000000125 -1646.25549887366 -0.000000000071 -1646.25549887365 0.000000000009 -1646.25549887 11 1.640407543423e+03 -7.077036113598e+03 2.190189390866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22733 0.97834 1.00458 1.15069 0.56555 1.79728 1.79593 1.79644 0.20985 0.20907 0.20824 0.69528 0.68700 0.70210 0.52783 0.37307 0.29811 0.74112 1.22721 0.97941 1.00560 1.11344 0.82453 1.78929 1.80001 1.80414 0.21190 0.21001 0.20953 0.58588 0.72682 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-1.25350227e+00 8.79202632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0979 -3.1861 2.2347 12.7084 -133.3145 -132.9649 -127.2863 16.8131 -13.1517 7.5554 -2.1259 -1.7764 3.9023 16.8131 -13.1517 7.5554 -488.1117 -35.3798 -2.7180 -23.9032 14.3362 -23.2731 -26.8344 -8.1634 -9.5126 0.9835 -11164.0932 -1080.9219 -809.8166 669.9953 -538.9583 185.6652 181.4008 -133.8100 210.8587 -1867.5996 -1748.0756 -292.9780 180.4834 -70.6784 69.9686 0 -1646.2554989 4.538E-9 5.598E-5 -1.5805771,-1.3206902,2.9012673,12.5000923,-9.7779745,5.6172426 C01 [X(C10H9N3O4S2)] -4.7596807 -1.2535023 0.8792026 @ -0.000064821 -0.000009834 0.000030629 -0.000149043 -0.000069939 -0.000018416 0.000013190 0.000011168 0.000070822 0.000011251 -0.000066534 -0.000049657 0.000019677 0.000015834 0.000015358 -0.000000726 -0.000026481 0.000051977 -0.000033038 0.000025530 -0.000003648 -0.000177095 -0.000090419 0.000033295 -0.000024596 0.000030735 -0.000096766 0.000162375 -0.000006905 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AuxInfo=1/0/N:17,14,15,11,12,19,13,10,18,16,8,7,9,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1,17.1/rA:28SSO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;;;s1;;s5s6;s1;s10;s10;;s11s13;s12s13;s2s7s8;s13;s2s9;s8s18;s11;s12;s7;s14;s15;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000280610 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H9N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.25469999999984 0 1 AuxInfo=1/0/N:17,14,15,11,12,19,13,10,18,16,8,7,9,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1,17.1/rA:28SSO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;;;s1;;s5s6;s1;s10;s10;;s11s13;s12s13;s2s7s8;s13;s2s9;s8s18;s11;s12;s7;s14;s15;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5067.inp" -scrdir="/scratch/" chk=000280610-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280610 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 32 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000065 0.049977 0.016723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.022802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.1836918048 224 516 224 77 77 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 28 28 28 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 0 290.25469999999984 AuxInfo=1/0/N:17,14,15,11,12,19,13,10,18,16,8,7,9,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1,17.1/rA:28SSO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;;;s1;;s5s6;s1;s10;s10;;s11s13;s12s13;s2s7s8;s13;s2s9;s8s18;s11;s12;s7;s14;s15;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632150 0.000000 1.613929 5.233240 0.000000 1.613941 5.223675 2.827889 0.000000 7.375157 4.014595 7.533178 7.512373 0.000000 7.388440 2.979418 7.775467 7.761402 2.302997 0.000000 1.919778 2.811754 2.874495 2.874243 6.121769 5.713325 0.000000 3.153261 2.716584 3.457192 3.440008 4.248525 4.672423 2.383200 0.000000 6.688938 2.826276 6.980776 6.963277 1.297320 1.301871 5.217100 3.724203 0.000000 1.886719 5.557562 2.860874 2.859410 8.879704 8.508269 2.814411 4.813187 8.025975 0.000000 2.832527 6.142491 3.132906 4.100360 9.543785 9.074532 3.569913 5.584465 8.658118 1.404499 0.000000 2.830951 6.131254 4.100974 3.128927 9.524791 9.059443 3.566554 5.571318 8.641207 1.404475 2.479888 0.000000 4.681408 7.660493 5.426174 5.422685 11.357125 10.626648 5.254066 7.493248 10.369091 2.795220 2.469673 2.469400 0.000000 4.143258 7.185574 4.524762 5.230934 10.782881 10.133120 4.749126 6.907571 9.828311 2.406058 1.412422 2.839349 1.421360 0.000000 4.142362 7.176133 5.233098 4.520411 10.766303 10.119789 4.746743 6.897153 9.813624 2.406353 2.839907 1.412384 1.421477 2.447129 0.000000 2.874445 1.860305 3.498718 3.489317 4.762393 4.515651 1.361569 1.338352 3.897629 4.136888 4.860152 4.850405 6.613333 6.077394 6.069775 0.000000 6.197765 8.948773 6.895168 6.891404 12.746711 11.880004 6.687694 8.971567 11.712442 4.311449 3.856776 3.856713 1.516368 2.552067 2.552318 8.036846 0.000000 5.259932 1.818561 5.601684 5.584869 2.336224 2.334205 3.826979 2.352745 1.429084 6.622713 7.286491 7.270786 9.034394 8.487023 8.473749 2.486172 10.413466 0.000000 4.532592 2.671851 4.733033 4.712998 2.884066 3.657944 3.552319 1.380375 2.530991 6.152438 6.883966 6.867715 8.776652 8.188099 8.174664 2.249011 10.231725 1.392334 0.000000 2.943871 6.068145 2.679645 4.413883 9.261166 8.891095 3.641621 5.389718 8.430166 2.179326 1.094881 3.463403 3.469579 2.196001 3.934172 4.775098 4.746544 7.083626 6.639780 0.000000 2.940865 6.048045 4.412642 2.674204 9.226564 8.863920 3.635642 5.365496 8.399477 2.179122 3.463294 1.094913 3.469391 3.933636 2.195912 4.757455 4.746671 7.055047 6.609912 4.353417 0.000000 2.530998 2.971547 3.534382 3.540315 6.700239 5.950566 1.023523 3.316892 5.666779 2.704660 3.314728 3.317497 4.707798 4.284017 4.286246 2.106287 6.052465 4.364515 4.354130 3.536422 3.540887 0.000000 5.001246 7.841386 5.117067 6.200045 11.427282 10.729664 5.542259 7.649584 10.465023 3.402198 2.169081 3.934882 2.180793 1.095597 3.440638 6.818639 2.755768 9.157212 8.894249 2.523637 5.029016 5.056643 0.000000 4.999869 7.826057 6.201737 5.111942 11.399491 10.707339 5.538636 7.632842 10.440535 3.402530 3.935430 2.169265 2.180971 3.440659 1.095589 6.806577 2.756258 9.135363 8.872255 5.029542 2.523828 5.060036 4.347027 0.000000 6.684886 9.592595 7.496201 7.147553 13.343035 12.523214 7.286600 9.520705 12.330276 4.833175 4.615253 4.107926 2.179359 3.426062 2.715277 8.632725 1.103390 11.021052 10.796150 5.573213 4.826377 6.696631 3.748020 2.508740 0.000000 6.685160 9.595027 7.151819 7.493563 13.350595 12.528061 7.286099 9.524985 12.336303 4.832931 4.106761 4.615870 2.179375 2.713545 3.427433 8.634846 1.103380 11.026277 10.802027 4.824547 5.574415 6.693378 2.505452 3.750360 1.787643 0.000000 6.666688 8.853484 7.428502 7.423982 12.765835 11.710689 6.853051 9.209149 11.664888 4.805272 4.348934 4.346989 2.170695 3.081104 3.078651 8.160302 1.107246 10.432130 10.398104 5.203085 5.200490 6.089714 3.193889 3.189820 1.779861 1.779911 0.000000 5.193274 3.727640 5.226394 5.203684 2.720479 4.150311 4.495437 2.146026 2.877801 6.935815 7.679736 7.662045 9.637514 9.025742 9.010932 3.262504 11.117517 2.194019 1.090192 7.384474 7.351852 5.362124 9.727617 9.703167 11.655561 11.662673 11.343615 0.000000 C10H9N3O4S2 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 0 290.25469999999984 AuxInfo=1/0/N:17,14,15,11,12,19,13,10,18,16,8,7,9,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,14.1,15.1,16.1,17.1/rA:28SSO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s1;s1;;;s1;;s5s6;s1;s10;s10;;s11s13;s12s13;s2s7s8;s13;s2s9;s8s18;s11;s12;s7;s14;s15;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8079000 0.1212991 0.1128842 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= 9870 NPrTT= 49879 LenC2= 7878 LenP2D= 24427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.82D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1645.43945413286 -1644.28917410775 1.150280025105 -1645.10675903237 -0.817584924616 -1644.37282461007 0.733934422300 -1646.20364152883 -1.830816918760 -1646.09288217171 0.110759357119 -1646.23193644285 -0.139054271145 -1646.23995922750 -0.008022784648 -1646.25450762101 -0.014548393506 -1646.25525753665 -0.000749915640 -1646.25539303767 -0.000135501028 -1646.25540746296 -0.000014425281 -1646.25541037189 -0.000002908936 -1646.25555663259 -0.000146260699 -1646.25555664268 -0.000000010089 -1646.25555616818 0.000000474503 -1646.25555688142 -0.000000713238 -1646.25555707007 -0.000000188659 -1646.25555708628 -0.000000016205 -1646.25555708738 -0.000000001099 -1646.25555708763 -0.000000000247 -1646.25555708770 -0.000000000073 -1646.25555708768 0.000000000016 -1646.25555708770 -0.000000000015 -1646.25555709 24 1.640407352106e+03 -7.077035907930e+03 2.190189306932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236440. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.30D-14 1.15D-09 XBig12= 1.10D+03 2.46D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.30D-14 1.15D-09 XBig12= 7.34D+02 8.63D+00. 84 vectors produced by pass 2 Test12= 1.30D-14 1.15D-09 XBig12= 3.79D+00 2.52D-01. 84 vectors produced by pass 3 Test12= 1.30D-14 1.15D-09 XBig12= 9.60D-03 1.89D-02. 75 vectors produced by pass 4 Test12= 1.30D-14 1.15D-09 XBig12= 5.21D-06 2.97D-04. 25 vectors produced by pass 5 Test12= 1.30D-14 1.15D-09 XBig12= 1.30D-09 3.57D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.15D-09 XBig12= 2.62D-13 7.78D-08. 2 vectors produced by pass 7 Test12= 1.30D-14 1.15D-09 XBig12= 2.63D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.810 10.251 167.370 0.474 0.123 130.306 622.944 -5.264 463.884 1.817 1.057 328.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1609.900S 2018-03-24T16:51:22.000+01:00 -88.34247 -88.15709 -18.80445 -18.80438 -18.79381 -18.79372 -14.21199 -14.08321 -14.03572 -10.04228 -9.99485 -9.99296 -9.97745 -9.96989 -9.96721 -9.96713 -9.95653 -9.95651 -9.92931 -7.93238 -7.75759 -5.95206 -5.95129 -5.94930 -5.77981 -5.77580 -5.76796 -1.10244 -1.01545 -0.94648 -0.94092 -0.92161 -0.87365 -0.83928 -0.78642 -0.76457 -0.73211 -0.72576 -0.69673 -0.66375 -0.64282 -0.60510 -0.57657 -0.57310 -0.54002 -0.52421 -0.49670 -0.48712 -0.47222 -0.46815 -0.46421 -0.45617 -0.43446 -0.43335 -0.43154 -0.43029 -0.42733 -0.41388 -0.40866 -0.38085 -0.37170 -0.36423 -0.36215 -0.35105 -0.32526 -0.30464 -0.28593 -0.28238 -0.28109 -0.27506 -0.27379 -0.27297 -0.26529 -0.25925 -0.24679 -0.23205 -0.22511 -0.14375 -0.13652 -0.10891 -0.09179 -0.06311 -0.06151 -0.05961 -0.03178 -0.01179 0.01107 0.01607 0.03704 0.04480 0.06241 0.07687 0.07962 0.09942 0.11230 0.12105 0.12139 0.12579 0.12923 0.14030 0.14330 0.16379 0.17405 0.18920 0.21153 0.21321 0.22521 0.22711 0.24674 0.25045 0.25330 0.25713 0.26113 0.27870 0.28506 0.28825 0.29928 0.30715 0.30847 0.31360 0.32126 0.33741 0.34179 0.34815 0.34829 0.35712 0.36053 0.36677 0.37367 0.37830 0.38081 0.40447 0.41930 0.42774 0.43888 0.44127 0.46251 0.46928 0.48817 0.48822 0.49865 0.51284 0.51715 0.54574 0.54767 0.55585 0.56699 0.57371 0.57623 0.57682 0.58320 0.61367 0.61934 0.62932 0.65705 0.67228 0.67522 0.68234 0.68389 0.71587 0.71672 0.73497 0.73717 0.76654 0.77510 0.79135 0.79676 0.82196 0.83589 0.83989 0.85659 0.86741 0.87114 0.90377 0.93910 0.94722 0.95295 0.96907 0.99060 0.99410 1.01618 1.02703 1.04999 1.06007 1.12860 1.17373 1.20595 1.23511 1.27988 1.29191 1.32738 1.36349 1.40598 1.40805 1.53861 1.55713 1.73627 5.02709 5.04822 5.07349 5.07669 5.12774 5.16086 7.33713 7.42299 22.24828 22.31383 22.38936 22.47820 22.52068 22.56756 22.59558 22.61027 22.64720 22.72876 31.32547 31.43939 31.47934 41.39146 41.41530 41.45233 41.55484 191.57525 191.68643 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 S S O O O O N N N C C C C C C C C C C H H H H H H H H H 1.032117 0.346763 -0.466384 -0.466240 -0.218444 -0.227400 -0.591997 -0.017872 0.090845 -0.129690 -0.235999 -0.234721 0.446739 -0.354407 -0.353984 -0.010808 -0.792642 -0.076875 -0.211537 0.292292 0.292355 0.359711 0.252902 0.252947 0.236174 0.236090 0.247257 0.302809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O N N N C C C C C C C C C C 1.032117 0.346763 -0.466384 -0.466240 -0.218444 -0.227400 -0.232286 -0.017872 0.090845 -0.129690 0.056293 0.057635 0.446739 -0.101505 -0.101037 -0.010808 -0.073121 -0.076875 0.091272 0.00000 -4.69605730e+00 -1.71726461e+00 -8.70219122e-03 3.45809737e+02 1.02514319e+01 1.67369663e+02 4.73561383e-01 1.23244675e-01 1.30305672e+02 -5.5196 -0.0025 -0.0016 -0.0012 3.9265 8.3857 19.5071 30.4364 31.0119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8657 30.4316 30.9863 43.2808 51.8218 79.8575 94.2077 103.0021 130.0600 134.7289 147.7629 217.1228 221.4397 229.2078 271.0030 291.8171 306.5675 321.6077 358.4784 384.0677 385.9755 408.7603 415.2108 453.6516 486.1884 497.8267 544.6577 580.9210 591.4196 609.2742 620.1894 671.0271 672.8944 705.5225 718.8809 768.2146 776.6400 827.9740 835.9682 851.2673 893.6737 966.2881 974.4576 986.8448 991.6054 995.8772 1035.1692 1050.2045 1051.5559 1056.3149 1122.0260 1187.1479 1214.8797 1219.1681 1226.9317 1291.5520 1299.5785 1319.7453 1336.0976 1381.4334 1392.1558 1403.8389 1470.3233 1471.5917 1475.9064 1479.3929 1521.4942 1591.1287 1592.9014 2983.6439 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