Gaussian 09 GINC-KIMIK2025 CBGUSER 000237409 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.14529999999996 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,2,3,1/E:(3,4)(6,7)(8,9)/CRV:1.3,3.3,4.3,5.3,8.2,9.2/rA:18SN2N2NNC3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s2s4;s3s5;s7s8;s1s6;s9;s10;s10;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5487.inp" -scrdir="/scratch/" chk=000237409.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 000237409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 9 10 10 10 18 6 7 6 8 7 14 15 8 16 17 10 9 9 11 12 13 1.8138 1.3539 1.3633 1.3885 1.3695 1.3856 1.3865 1.0111 1.0047 1.3867 1.0099 1.0045 1.4944 1.4106 1.4124 1.0794 1.1143 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 7 14 8 8 16 2 2 3 2 2 4 3 3 5 7 7 8 1 1 1 6 6 12 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 18 7 8 14 15 15 16 17 17 3 10 10 4 9 9 5 9 9 8 11 11 6 12 13 12 13 13 99.4167 116.8214 116.7095 118.8084 119.7546 116.4132 119.1019 119.8803 116.5699 125.4655 117.5008 117.0268 115.8512 122.0305 122.0677 116.029 122.094 121.841 116.8583 121.6004 121.5412 109.2876 107.8281 110.7996 111.5992 110.6517 106.6228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 7 7 6 6 8 8 6 6 14 14 15 15 16 16 17 17 2 2 2 3 3 3 2 2 4 4 3 3 5 5 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 7 7 6 6 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 6 12 13 3 10 4 9 2 10 5 9 2 9 2 9 3 9 3 9 1 12 13 1 12 13 8 11 8 11 7 11 7 11 -51.2081 -172.6895 70.9759 -0.2678 -179.2794 176.633 -0.8299 1.4067 -179.5775 176.3572 -1.4987 10.2732 -172.265 164.3195 -18.2187 9.7834 -172.3547 165.3197 -16.8185 -128.6026 -9.4317 109.1247 52.3011 171.4719 -69.9717 0.6998 -179.1541 -176.6057 3.5404 0.5129 -179.6332 -177.2192 2.6348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3051 LenP2D= 10655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00655 0.00782 0.01830 0.01854 0.01868 0.01910 0.01924 0.01937 0.01991 0.02128 0.02745 0.03777 0.05636 0.06308 0.10302 0.13807 0.14825 0.15986 0.16001 0.16001 0.16013 0.16204 0.19188 0.23625 0.24543 0.24759 0.25025 0.25037 0.25344 0.26197 0.26475 0.32322 0.32687 0.33892 0.36335 0.41806 0.42768 0.45833 0.46057 0.46128 0.46891 0.47651 0.47911 0.48002 0.49394 0.50256 0.51662 RFO step: Lambda=-1.82840642D-09. 1 2 0.00042080 0.00000012 0.00000023 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.59666 2.61973 2.57141 2.61229 2.57934 2.60323 2.60687 1.92333 1.91902 2.60857 1.92291 1.91893 2.85190 2.68031 2.68423 2.06784 2.07557 2.08019 1.64491 2.02801 2.03205 2.05294 2.13020 2.09976 2.05607 2.12845 2.09866 2.21018 2.04524 2.02776 2.00962 2.13024 2.14332 2.01720 2.12767 2.13831 2.03815 2.12325 2.12178 1.95376 1.84154 1.87543 1.92282 1.93471 1.93321 -0.98715 -3.07876 1.14098 -0.01079 3.13432 -3.13990 0.00218 0.01084 -3.13423 3.14156 -0.00225 0.01539 -3.12669 3.13132 -0.01076 -0.00507 3.13875 3.14155 0.00219 -1.96178 0.08155 2.22762 1.18295 -3.05690 -0.91083 0.00507 -3.13618 -3.13601 0.00593 -0.00503 3.13622 3.13420 -0.00774 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00002 0.00004 0.00004 -0.00046 -0.00043 -0.00045 -0.00003 -0.00009 -0.00004 0.00004 0.00000 0.00005 -0.00002 0.00002 0.00005 -0.00003 0.00004 -0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00074 0.00066 0.00075 0.00069 0.00062 0.00070 -0.00002 -0.00004 0.00006 0.00005 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00008 0.00006 -0.00001 -0.00002 0.00005 -0.00009 0.00005 0.00000 0.00007 0.00002 0.00009 0.00012 -0.00002 -0.00001 -0.00016 0.00006 0.00008 0.00007 -0.00001 0.00002 0.00000 0.00004 0.00009 -0.00003 0.00001 -0.00007 -0.00011 0.00009 0.00005 0.00006 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00002 -0.00043 -0.00043 -0.00042 -0.00004 -0.00016 0.00002 0.00004 -0.00002 0.00011 -0.00011 0.00008 0.00005 0.00004 0.00006 0.00005 0.00014 -0.00004 0.00001 -0.00017 0.00080 0.00075 0.00082 0.00068 0.00064 0.00071 0.00002 0.00005 0.00003 0.00006 -0.00008 -0.00011 0.00012 0.00009 3.59673 2.61974 2.57143 2.61226 2.57933 2.60322 2.60687 1.92333 1.91902 2.60856 1.92291 1.91892 2.85185 2.68032 2.68424 2.06784 2.07556 2.08018 1.64494 2.02800 2.03204 2.05298 2.13019 2.09973 2.05609 2.12844 2.09864 2.21020 2.04526 2.02773 2.00964 2.13024 2.14330 2.01719 2.12769 2.13831 2.03815 2.12324 2.12180 1.95372 1.84150 1.87542 1.92285 1.93474 1.93323 -0.98757 -3.07919 1.14055 -0.01083 3.13415 -3.13987 0.00221 0.01083 -3.13412 3.14145 -0.00217 0.01544 -3.12665 3.13138 -0.01071 -0.00493 3.13871 3.14156 0.00201 -1.96098 0.08230 2.22844 1.18364 -3.05626 -0.91012 0.00509 -3.13613 -3.13598 0.00599 -0.00510 3.13611 3.13432 -0.00766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001582 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.145472e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 9 10 10 10 18 6 7 6 8 7 14 15 8 16 17 10 9 9 11 12 13 1.9033 1.3863 1.3607 1.3824 1.3649 1.3776 1.3795 1.0178 1.0155 1.3804 1.0176 1.0155 1.5092 1.4184 1.4204 1.0943 1.0983 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 7 7 14 8 8 16 2 2 3 2 2 4 3 3 5 7 7 8 1 1 1 6 6 12 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 18 7 8 14 15 15 16 17 17 3 10 10 4 9 9 5 9 9 8 11 11 6 12 13 12 13 13 94.2465 116.1965 116.4281 117.6247 122.0517 120.3072 117.8039 121.951 120.2445 126.634 117.1836 116.1822 115.1428 122.0537 122.8034 115.5772 121.9067 122.516 116.7776 121.6531 121.5693 111.9422 105.5125 107.4542 110.1694 110.8508 110.7646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 7 7 6 6 8 8 6 6 14 14 15 15 16 16 17 17 2 2 2 3 3 3 2 2 4 4 3 3 5 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 10 10 10 6 6 7 7 6 6 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 6 12 13 3 10 4 9 2 10 5 9 2 9 2 9 3 9 3 9 1 12 13 1 12 13 8 11 8 11 7 11 7 -56.5593 -176.4002 65.3732 -0.6182 179.5831 -179.9028 0.1247 0.6214 -179.5782 179.9982 -0.1287 0.8818 -179.1459 179.4111 -0.6166 -0.2907 179.837 179.9975 0.1252 -112.4018 4.6728 127.6335 67.7783 -175.1472 -52.1865 0.2904 -179.6896 -179.6799 0.34 -0.288 179.6921 179.5763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.14529999999996 AuxInfo=1/0/N:9,10,7,8,6,4,5,2,3,1/E:(3,4)(6,7)(8,9)/CRV:1.3,3.3,4.3,5.3,8.2,9.2/rA:18SN2N2NNC3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s2s4;s3s5;s7s8;s1s6;s9;s10;s10;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.793597 0.000000 3.039857 2.429162 0.000000 6.054278 2.351418 4.170608 0.000000 5.081668 4.170541 2.351399 4.887421 0.000000 2.704386 1.363301 1.369534 3.587575 3.591987 0.000000 4.883323 1.388460 2.787160 1.386537 3.697060 2.344055 0.000000 4.319604 2.786370 1.385575 3.698572 1.386707 2.345475 2.405171 0.000000 5.139987 2.448494 2.448308 2.447256 2.446298 2.751870 1.410596 1.412396 0.000000 1.813753 2.444076 2.443163 4.794121 4.793200 1.494442 3.709300 3.706190 4.246292 0.000000 6.166911 3.428230 3.427114 2.725096 2.721295 3.831223 2.179547 2.180564 1.079368 5.325650 0.000000 2.401887 2.546734 3.383414 4.761682 5.709074 2.168219 3.930529 4.509155 4.773361 1.114344 5.831892 0.000000 2.440055 3.113592 2.827086 5.379140 5.085265 2.153520 4.304145 4.107058 4.749389 1.110640 5.808049 1.784204 0.000000 6.152473 2.512774 4.713802 1.011109 5.744141 3.868172 2.072670 4.477173 3.345323 4.837255 3.721092 4.570122 5.451165 0.000000 6.845382 3.259403 4.787087 1.004706 5.067239 4.404169 2.077169 4.060754 2.673442 5.694646 2.544801 5.716216 6.295614 1.713352 0.000000 4.915542 4.718171 2.518557 5.746063 1.009856 3.879767 4.478993 2.074837 3.346179 4.842479 3.717622 5.860768 5.009938 6.550565 6.007704 0.000000 6.069467 4.785450 3.260715 5.063164 1.004455 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0.06011 0.10702 0.00758 -0.09722 -0.01145 0.04804 0.02853 0.01152 0.02632 0.09767 0.06065 0.10730 0.06431 0.13327 -0.00077 -0.12675 -0.11467 -0.04520 -0.01525 -0.00002 0.02665 -0.00388 0.01846 -0.00795 -0.12981 -0.17855 0.09554 0.03497 -0.01429 0.00992 -0.00073 0.07352 -0.00818 -0.01715 0.02923 0.03175 0.02389 -0.01227 0.02847 0.03379 -0.03679 0.05944 -0.00908 0.02604 0.05109 -0.06056 -0.01581 -0.04615 0.02345 -0.02571 -0.01783 -0.02845 0.04443 0.04478 0.01077 -0.01930 0.04803 -0.17942 -0.04439 -0.06581 -0.13586 0.02934 0.15981 0.18012 -0.04876 -0.15223 -0.02984 0.03162 0.33190 0.10980 0.14392 -0.12755 -0.09164 0.15361 -0.42283 -0.14154 0.43878 -0.00826 -0.90760 0.09566 -0.19920 0.50771 -0.17024 -0.05127 -0.12917 0.14257 0.02580 -0.05405 0.02845 -0.01498 0.01465 0.02624 -0.03701 -0.15916 0.05033 0.00310 0.00530 -0.00265 0.00484 0.00207 0.00103 -0.00057 -0.00091 -0.00120 0.00858 0.00026 0.00008 0.00002 -0.00080 0.00023 -0.00012 0.00003 -0.00058 -0.00020 0.00003 0.00398 -0.00286 -0.00226 0.00015 0.00149 0.00286 -0.00010 -0.00352 0.01172 0.01732 0.03874 0.00179 -0.04975 -0.00023 0.03038 0.01983 0.00403 0.01819 0.07874 0.04830 0.08776 0.06289 0.15054 -0.00381 -0.12905 -0.12960 -0.00836 -0.02060 -0.02633 -0.01145 0.01744 0.07159 -0.01114 -0.62123 -1.04999 0.52406 0.18734 -0.02244 0.08133 -0.04900 0.33654 -0.12972 -0.13116 -0.09567 0.27785 -0.03983 -0.08211 0.04499 0.11677 -0.05283 0.09265 0.14453 -0.07098 0.06089 0.10057 -0.02187 0.13794 -0.01921 -0.19480 -0.03780 -0.03962 0.19155 -0.01143 0.01665 0.04977 0.18441 -0.21935 -0.10072 -0.07234 0.06463 -0.00488 0.11700 0.24886 -0.29186 -0.37453 -0.08943 0.10762 -0.18539 -0.10042 -0.49049 0.30937 -0.25449 -0.34500 1.23701 0.54786 -0.86012 -0.05500 1.24727 -0.02279 0.12493 -0.64669 0.33574 -0.07132 0.14144 -0.05463 -0.03593 0.07923 0.16031 0.13197 -0.16513 -0.06352 0.10376 0.33480 -0.27190 0.01006 0.02689 0.00481 -0.00044 -0.00274 0.00065 -0.00823 0.01036 0.02465 -0.05432 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74098 1.22746 0.97597 1.01044 1.06542 0.86428 1.80328 1.79397 1.80123 0.21045 0.21131 0.21113 0.76023 0.64994 0.72968 0.78204 0.48118 0.68685 1.15972 0.83036 0.88396 0.73369 0.94580 1.07829 0.91486 0.01418 0.21733 0.31241 1.15968 0.83042 0.87728 0.73533 0.95579 1.07267 0.92020 0.04337 0.20336 0.30717 1.15909 0.83128 0.82338 0.74504 1.00277 0.96371 1.18433 0.18809 0.20410 0.51316 1.15908 0.83130 0.82266 0.74400 0.98998 0.96312 1.20007 0.16678 0.20279 0.53823 1.17449 0.81415 0.78308 0.30281 0.91769 0.85202 0.75474 -0.10583 0.19556 0.21592 1.17447 0.81416 0.78195 0.24080 0.87615 0.88137 0.77170 0.01241 0.04785 0.18386 1.17447 0.81417 0.78221 0.23278 0.88121 0.88084 0.76801 0.02144 0.04561 0.16283 1.17416 0.81429 0.73748 0.47911 0.92074 0.88541 0.88509 0.20895 0.07008 0.28637 1.17422 0.81417 0.71290 0.85322 0.86642 0.93614 0.89255 0.12472 0.27129 0.17228 0.51778 0.25659 0.49976 0.20763 0.50408 0.22414 0.49232 0.18266 0.50258 0.19497 0.49330 0.18479 0.50248 0.19439 0.50086 0.37448 -5.7782 -0.1994 0.2632 5.7876 -62.7398 -51.3458 -70.9438 0.7856 6.4428 -0.7139 -1.0633 10.3306 -9.2673 0.7856 6.4428 -0.7139 -144.3604 17.5493 21.7965 -53.5077 15.4157 9.7166 -17.5094 4.6832 -3.4126 4.9954 -1694.6486 -574.4298 -167.2556 169.2139 99.8242 97.9212 -58.0607 37.5748 -78.0544 -319.2032 -312.7318 -177.8976 -24.0966 15.8683 36.5735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.14529999999996 AuxInfo=1/0/N:9,10,7,8,6,4,5,2,3,1/E:(3,4)(6,7)(8,9)/CRV:1.3,3.3,4.3,5.3,8.2,9.2/rA:18SN2N2NNC3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s2s4;s3s5;s7s8;s1s6;s9;s10;s10;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.779881 0.000000 3.308844 2.435390 0.000000 5.964101 2.331178 4.166439 0.000000 5.373252 4.172022 2.333481 4.903827 0.000000 2.836660 1.360731 1.364928 3.563756 3.570681 0.000000 4.892377 1.382363 2.789234 1.379498 3.708678 2.328793 0.000000 4.538668 2.793622 1.377572 3.710130 1.380397 2.331194 2.417589 0.000000 5.252848 2.450267 2.446175 2.456584 2.455827 2.735870 1.418362 1.420435 0.000000 1.903272 2.450606 2.440975 4.781177 4.773421 1.509161 3.707946 3.699678 4.244964 0.000000 6.291347 3.443159 3.438510 2.749433 2.745126 3.830110 2.199565 2.200563 1.094252 5.339186 0.000000 2.438643 2.517564 3.358654 4.712192 5.672358 2.151044 3.895997 4.479614 4.743612 1.098346 5.817455 0.000000 2.467995 3.226075 2.698071 5.510421 4.907379 2.161459 4.383928 4.011931 4.748369 1.100787 5.822143 1.809801 0.000000 5.987418 2.463743 4.687151 1.017784 5.751884 3.817711 2.059353 4.476907 3.353784 4.787271 3.755978 4.485742 5.567469 0.000000 6.852835 3.277129 4.818113 1.015502 5.117586 4.417573 2.102644 4.103478 2.707211 5.720371 2.577885 5.711379 6.416827 1.763596 0.000000 5.197430 4.697678 2.473600 5.754741 1.017562 3.831760 4.479455 2.061869 3.355276 4.782844 3.752366 5.785810 4.760648 6.538769 6.055006 0.000000 6.322271 4.819962 3.277235 5.113154 1.015452 4.421155 4.097154 2.102429 2.702292 5.711993 2.568471 6.559159 5.880185 6.048720 5.125763 1.762807 0.000000 1.386304 4.084671 2.733256 6.184898 4.441526 2.888260 4.942564 3.907388 4.915833 2.436192 5.887840 3.352671 2.694708 6.428533 6.967819 4.087962 5.403295 0.000000 1.6188974 0.7689411 0.5559313 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3044 LenP2D= 10623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -811.629008140922 -811.665793843723 -0.036785702801 -811.785806184982 -0.120012341259 -811.786222125869 -0.000415940887 -811.796339888417 -0.010117762548 -811.796989831680 -0.000649943263 -811.797016711450 -0.000026879770 -811.797022486331 -0.000005774881 -811.797023479062 -0.000000992731 -811.796920251385 0.000103227677 -811.796920380058 -0.000000128672 -811.796920328098 0.000000051959 -811.796920411599 -0.000000083500 -811.796920415677 -0.000000004078 -811.796920416004 -0.000000000327 -811.796920416013 -0.000000000009 -811.796920416025 -0.000000000012 -811.796920416 17 8.090157090687e+02 -3.076392785393e+03 8.729791988643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27330027e+00 -7.84573509e-02 1.03541884e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.035570574 0.000168331 -0.023608551 -0.003229420 0.002099929 0.000386083 -0.005566220 0.000914304 -0.000953136 0.006274914 -0.004989118 -0.004252935 0.003578285 0.005669534 0.005958778 -0.023147164 0.005246132 0.002169722 0.007916958 0.005261489 0.006673291 0.011946968 -0.006606503 -0.001893730 0.005337534 0.000449100 0.000574902 -0.001246256 0.010558238 0.021758482 -0.010087554 -0.000135701 -0.002067556 -0.006146488 -0.008129563 -0.003669443 -0.001704881 -0.000582170 -0.003597323 0.007848876 0.003205759 0.003190709 -0.012867516 -0.000667934 -0.002214712 0.008742651 -0.003924141 -0.000021461 -0.012730117 0.000605430 -0.002653705 -0.010491144 -0.009143115 0.004220588 0.035570574 0.009135676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.805008153683 -811.805040275761 -0.000032122078 -811.805039755178 0.000000520582 -811.805040724292 -0.000000969114 -811.804958580716 0.000082143576 -811.804958585418 -0.000000004702 -811.804958663521 -0.000000078103 -811.804958779024 -0.000000115503 -811.804958787168 -0.000000008144 -811.804958787237 -0.000000000069 -811.804958787255 -0.000000000019 -811.804958787253 0.000000000003 -811.804958787 12 8.088112707630e+02 -3.065378409739e+03 8.676245660438e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077827. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O 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 -88.062263 -14.018810 -14.018208 -13.985247 -13.985116 -9.987495 -9.986798 -9.966558 -9.917328 -9.906648 -7.664073 -5.687404 -5.682920 -5.672383 -0.909452 -0.865556 -0.833308 -0.774084 -0.719672 -0.682707 -0.612291 -0.584654 -0.557304 -0.518539 -0.491121 -0.467033 -0.446722 -0.416077 -0.400031 -0.395385 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74103 1.22739 0.97697 1.00983 1.07183 0.88344 1.80239 1.79501 1.79870 0.21097 0.21137 0.21170 0.74292 0.65866 0.69402 0.79792 0.55133 0.65103 1.15972 0.83036 0.88448 0.73071 0.95262 1.07507 0.91560 0.02672 0.20947 0.30927 1.15968 0.83041 0.87898 0.73136 0.95627 1.07538 0.92147 0.02934 0.20589 0.30470 1.15905 0.83134 0.81821 0.74166 0.99454 0.96229 1.19823 0.19145 0.20852 0.52828 1.15905 0.83135 0.81782 0.74219 0.99410 0.96230 1.19914 0.19151 0.20874 0.52926 1.17448 0.81415 0.78201 0.31155 0.91266 0.85562 0.75787 -0.10370 0.18090 0.21624 1.17447 0.81416 0.78219 0.23399 0.87889 0.88169 0.77110 0.01319 0.03572 0.17853 1.17447 0.81417 0.78256 0.22628 0.88147 0.88248 0.76904 0.01057 0.04001 0.17069 1.17418 0.81431 0.73482 0.48936 0.91186 0.88136 0.88571 0.20669 0.07356 0.29477 1.17431 0.81415 0.71477 0.85531 0.84973 0.95937 0.84472 0.12243 0.30674 0.15968 0.51172 0.27314 0.50754 0.20335 0.50736 0.21699 0.48681 0.18208 0.49445 0.19466 0.48747 0.18475 0.49444 0.19418 0.48974 0.39300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N N N C C C C C H H H H H H H H -0.036513 -0.094013 -0.093492 -0.633583 -0.635465 0.098225 0.236065 0.248267 -0.466626 -0.801195 0.215139 0.289114 0.275646 0.331116 0.310893 0.327779 0.311379 0.117265 0.00000 -2.28147339e+00 -1.51947286e-01 3.23043893e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7989 -0.3862 0.0821 5.8124 -62.0659 -51.7804 -70.0699 -1.0254 6.2163 2.2766 -0.7605 9.5250 -8.7645 -1.0254 6.2163 2.2766 -148.7730 12.2134 21.6724 -54.1653 8.5536 8.4186 -18.2622 -0.2758 -2.0202 1.5662 -1751.8320 -564.6469 -178.6531 106.3326 113.9455 66.6382 -22.5421 51.5826 -45.8933 -321.0936 -317.9530 -173.7104 1.4380 23.3202 23.3398 0 -811.8049588 4.725E-9 5.815E-6 -0.5654288,7.0816,-6.5161712,-0.7623745,4.6216398,1.6926328 C01 [X(C5H8N4S1)] -2.2814734 -0.1519473 0.0323044 @ 0.000004041 -0.000003945 -0.000004762 -0.000011434 0.000008338 -0.000002780 -0.000003206 0.000002629 -0.000003469 0.000008593 -0.000004583 -0.000003240 0.000008096 0.000009082 -0.000000970 0.000003790 -0.000013074 0.000003231 0.000014148 0.000006951 -0.000003294 0.000001865 -0.000004722 0.000017177 -0.000005983 0.000000509 -0.000003410 -0.000010015 0.000003573 -0.000004815 0.000000612 0.000003718 -0.000000789 -0.000000303 -0.000006265 -0.000000120 0.000000284 -0.000001355 0.000002229 -0.000001653 0.000002891 -0.000006078 0.000003482 0.000003250 -0.000001328 -0.000007365 -0.000000698 0.000004617 -0.000001404 0.000001217 0.000005821 -0.000003546 -0.000007515 0.000001979 148.14529999999996 AuxInfo=1/0/N:9,10,7,8,6,4,5,2,3,1/E:(3,4)(6,7)(8,9)/CRV:1.3,3.3,4.3,5.3,8.2,9.2/rA:18SN2N2NNC3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s2s4;s3s5;s7s8;s1s6;s9;s10;s10;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000237409 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8N4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.14529999999996 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,2,3,1/E:(3,4)(6,7)(8,9)/CRV:1.3,3.3,4.3,5.3,8.2,9.2/rA:18SN2N2NNC3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s2s4;s3s5;s7s8;s1s6;s9;s10;s10;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6161.inp" -scrdir="/scratch/" chk=000237409-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 000237409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 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 (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| 0.000121 0.000035 0.009637 0.003060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.648431e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.1376273466 124 284 124 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.14529999999996 AuxInfo=1/0/N:9,10,7,8,6,4,5,2,3,1/E:(3,4)(6,7)(8,9)/CRV:1.3,3.3,4.3,5.3,8.2,9.2/rA:18SN2N2NNC3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s2s4;s3s5;s7s8;s1s6;s9;s10;s10;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.779880 0.000000 3.308844 2.435390 0.000000 5.964100 2.331178 4.166439 0.000000 5.373251 4.172022 2.333481 4.903827 0.000000 2.836659 1.360731 1.364928 3.563755 3.570681 0.000000 4.892376 1.382363 2.789234 1.379498 3.708677 2.328793 0.000000 4.538668 2.793622 1.377572 3.710130 1.380396 2.331194 2.417589 0.000000 5.252847 2.450267 2.446175 2.456584 2.455828 2.735870 1.418361 1.420435 0.000000 1.903272 2.450605 2.440975 4.781177 4.773421 1.509161 3.707946 3.699678 4.244964 0.000000 6.291347 3.443159 3.438510 2.749433 2.745126 3.830110 2.199565 2.200563 1.094252 5.339186 0.000000 2.438644 2.517564 3.358654 4.712191 5.672357 2.151044 3.895997 4.479614 4.743611 1.098346 5.817455 0.000000 2.467995 3.226075 2.698072 5.510421 4.907379 2.161460 4.383928 4.011932 4.748369 1.100788 5.822144 1.809802 0.000000 5.987418 2.463743 4.687152 1.017784 5.751884 3.817710 2.059353 4.476907 3.353784 4.787271 3.755978 4.485742 5.567470 0.000000 6.852834 3.277129 4.818114 1.015502 5.117587 4.417573 2.102645 4.103479 2.707211 5.720371 2.577885 5.711379 6.416827 1.763596 0.000000 5.197430 4.697677 2.473599 5.754740 1.017562 3.831760 4.479454 2.061869 3.355277 4.782843 3.752367 5.785809 4.760648 6.538769 6.055007 0.000000 6.322271 4.819962 3.277235 5.113154 1.015452 4.421156 4.097155 2.102429 2.702293 5.711993 2.568471 6.559158 5.880185 6.048720 5.125764 1.762807 0.000000 1.386304 4.084671 2.733256 6.184897 4.441526 2.888260 4.942564 3.907388 4.915832 2.436193 5.887840 3.352671 2.694709 6.428532 6.967818 4.087961 5.403295 0.000000 C5H8N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.14529999999996 AuxInfo=1/0/N:9,10,7,8,6,4,5,2,3,1/E:(3,4)(6,7)(8,9)/CRV:1.3,3.3,4.3,5.3,8.2,9.2/rA:18SN2N2NNC3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s2s4;s3s5;s7s8;s1s6;s9;s10;s10;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 1.6188973 0.7689412 0.5559314 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= 3240 NPrTT= 16164 LenC2= 3044 LenP2D= 10623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -811.636146689666 -811.670203463389 -0.034056773724 -811.792838547028 -0.122635083638 -811.791720644225 0.001117902803 -811.803164156692 -0.011443512467 -811.804985746938 -0.001821590246 -811.805007588231 -0.000021841293 -811.805015268616 -0.000007680385 -811.804939598036 0.000075670581 -811.804939226659 0.000000371377 -811.804939732865 -0.000000506206 -811.804939763044 -0.000000030179 -811.804939786297 -0.000000023253 -811.804939786387 -0.000000000090 -811.804939786414 -0.000000000027 -811.804939786408 0.000000000006 -811.804939786 16 8.088114278245e+02 -3.065378830761e+03 8.676248358034e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078031. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31067660. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.97D-15 1.75D-09 XBig12= 2.78D+02 1.03D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 8.68D+01 1.81D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 2.83D-01 8.28D-02. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 1.40D-04 1.59D-03. 40 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.76D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 2.14D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 1.23D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.892 -3.896 120.338 -2.830 -1.971 56.368 212.972 -13.293 257.673 -8.608 -3.730 92.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT452.900S 2018-01-10T03:13:20.000+01:00 -88.06225 -14.01881 -14.01820 -13.98525 -13.98511 -9.98749 -9.98679 -9.96656 -9.91733 -9.90664 -7.66406 -5.68739 -5.68291 -5.67237 -0.90945 -0.86555 -0.83331 -0.77408 -0.71967 -0.68270 -0.61229 -0.58465 -0.55730 -0.51854 -0.49112 -0.46703 -0.44672 -0.41607 -0.40003 -0.39538 -0.37666 -0.36557 -0.33307 -0.32689 -0.29807 -0.26028 -0.24228 -0.20463 -0.19909 -0.19680 -0.18472 -0.05132 -0.02848 0.02562 0.04421 0.05688 0.05859 0.09254 0.09656 0.11516 0.13482 0.14834 0.16159 0.17442 0.18620 0.19945 0.21791 0.22958 0.25811 0.26388 0.26563 0.29960 0.31258 0.33685 0.34405 0.34995 0.36242 0.36747 0.38693 0.39278 0.39717 0.40535 0.43004 0.43657 0.44828 0.46607 0.49758 0.51033 0.53505 0.54651 0.56085 0.57773 0.59727 0.59899 0.63514 0.66683 0.67453 0.68201 0.69859 0.72340 0.79393 0.80035 0.86692 0.88489 0.89387 0.91777 0.93113 0.93640 0.97618 1.00685 1.03254 1.09881 1.11307 1.15289 1.20718 1.27144 1.33672 1.36792 1.46015 1.52570 5.13346 5.16572 5.17061 7.34027 22.35549 22.46918 22.51194 22.62830 22.68474 31.45819 31.47843 31.54216 31.57618 191.56297 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N N N N C C C C C H H H H H H H H -0.036480 -0.094106 -0.093501 -0.633610 -0.635447 0.098218 0.236235 0.248303 -0.466677 -0.801248 0.215134 0.289122 0.275649 0.331112 0.310893 0.327772 0.311379 0.117252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N N N C C C C C 0.080772 -0.094106 -0.093501 0.008395 0.003704 0.098218 0.236235 0.248303 -0.251543 -0.236477 0.00000 2.20050224e+00 6.20746531e-01 -4.10443821e-02 1.24892106e+02 -3.89568908e+00 1.20338455e+02 -2.83035041e+00 -1.97128458e+00 5.63682032e+01 -8.8506 -6.8920 -0.0022 0.0010 0.0021 7.4565 27.9826 97.9498 174.3793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8961 97.9482 174.3791 206.4745 229.4204 267.0527 289.0648 314.1356 393.2972 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