Gaussian 09 GINC-KIMIK2072 CBGUSER 000299577 EM64L-G09RevD.01 19-Apr-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 192.1547999999999 0 1 AuxInfo=1/0/N:12,13,8,10,9,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:25SO1O1NNNNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s4s6;s4s7;s5s6;s5s7;s6;s7s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22157.inp" -scrdir="/scratch/" chk=000299577.chk nprocshared=4 mem=3GB #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 000299577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 2 3 4 5 8 9 10 11 8 10 12 9 11 13 14 15 16 17 18 19 20 21 13 22 23 24 25 1.4361 1.4361 1.7464 1.7464 1.497 1.497 1.497 1.497 1.4945 1.4945 1.4845 1.4945 1.4945 1.4845 1.1232 1.115 1.115 1.1232 1.115 1.1232 1.1232 1.115 1.5512 1.114 1.114 1.114 1.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 8 1 1 10 8 8 10 9 9 11 4 4 4 6 6 14 4 4 4 7 7 16 5 5 5 6 6 18 5 5 5 7 7 20 6 6 6 13 13 22 7 7 7 12 12 24 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 8 9 9 10 11 11 10 12 12 11 13 13 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 121.8284 109.0957 109.0963 109.0965 109.096 95.4031 110.1241 110.1264 114.5312 110.1264 110.1242 114.5312 113.865 113.774 113.7771 113.865 113.7771 113.774 115.0408 107.8951 109.1951 107.6809 109.6861 107.026 115.0428 109.1949 107.8939 109.6854 107.6798 107.027 115.0427 109.1949 107.8939 109.6855 107.6798 107.0271 115.0408 107.8951 109.195 107.6808 109.6861 107.026 117.7003 107.2929 107.2936 109.3309 109.3307 105.1651 117.7003 107.2929 107.2937 109.3308 109.3307 105.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 11 11 11 13 13 13 9 9 9 13 13 13 9 9 9 11 11 11 6 6 6 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 8 9 8 9 10 11 10 11 10 11 6 14 15 6 14 15 7 16 17 7 16 17 6 18 19 6 18 19 7 20 21 7 20 21 4 14 15 4 14 15 5 18 19 5 18 19 13 22 23 13 22 23 4 16 17 4 16 17 5 20 21 5 20 21 12 24 25 12 24 25 7 24 25 7 24 25 7 24 25 48.7401 175.9852 -175.9887 -48.7436 -63.6244 63.6207 -48.7432 -175.9884 175.9856 48.7404 63.6208 -63.6244 61.1713 -59.035 -175.0253 -63.583 176.2107 60.2205 -61.1633 175.0328 59.0421 63.5897 -60.2142 -176.2049 -61.1635 175.0326 59.0419 63.5896 -60.2143 -176.2051 61.1713 -59.035 -175.0253 -63.5829 176.2107 60.2205 -48.3605 71.9635 -171.9039 84.2212 -155.4547 -39.3222 48.3565 171.9004 -71.9666 -84.2238 39.3202 155.4532 -66.3258 169.9618 57.3871 66.2981 -57.4143 -169.989 48.3563 171.9004 -71.9668 -84.2238 39.3203 155.4531 -48.3605 71.9637 -171.9037 84.2211 -155.4547 -39.3221 66.298 -57.4144 -169.989 -66.3258 169.9618 57.3871 0.0197 122.7013 -122.6629 122.7013 -114.6172 0.0187 -122.6627 0.0189 114.6547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28274 LenC2= 5483 LenP2D= 19098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.34D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.01112 0.01228 0.01235 0.01303 0.02106 0.02440 0.02740 0.03199 0.03376 0.04649 0.04883 0.05022 0.05769 0.05927 0.05998 0.06136 0.06268 0.06511 0.06739 0.07548 0.08044 0.08250 0.08984 0.09695 0.09759 0.09772 0.09904 0.10317 0.10496 0.10516 0.10520 0.10526 0.10717 0.10835 0.10966 0.12538 0.12988 0.14837 0.16204 0.16232 0.17950 0.20018 0.25519 0.27296 0.29092 0.29134 0.30348 0.30698 0.31117 0.31149 0.31241 0.31241 0.31241 0.31364 0.32080 0.32080 0.32080 0.32083 0.32181 0.32181 0.32181 0.32317 0.32656 0.32915 0.33409 0.34090 0.45014 1.02412 RFO step: Lambda=-6.26804463D-06. 1 2 0.00080187 0.00000047 0.00000724 0.00000722 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.05541 3.05541 3.65019 3.65019 2.89039 2.89040 2.89040 2.89039 2.77620 2.77620 2.78395 2.77620 2.77620 2.78395 2.08631 2.08707 2.08707 2.08631 2.08707 2.08631 2.08631 2.08707 2.99881 2.08999 2.08999 2.08999 2.08999 2.15194 1.89406 1.89406 1.89406 1.89406 1.67604 1.81874 1.81875 2.01615 1.81875 1.81874 2.01615 1.98483 2.05176 2.05178 1.98483 2.05177 2.05176 2.04291 1.83659 1.84497 1.91452 1.91940 1.89948 2.04292 1.84497 1.83658 1.91940 1.91451 1.89949 2.04292 1.84497 1.83658 1.91940 1.91451 1.89948 2.04291 1.83659 1.84497 1.91452 1.91940 1.89948 1.99689 1.88166 1.88164 1.91873 1.91873 1.86083 1.99689 1.88166 1.88164 1.91873 1.91873 1.86083 0.89197 3.01252 -3.01253 -0.89198 -1.06028 1.06027 -0.89198 -3.01253 3.01252 0.89197 1.06026 -1.06028 1.12575 -1.00502 -3.01378 -0.85806 -2.98883 1.28560 -1.12570 3.01382 1.00506 0.85810 -1.28557 2.98886 -1.12570 3.01382 1.00506 0.85810 -1.28557 2.98886 1.12575 -1.00502 -3.01378 -0.85806 -2.98883 1.28560 -1.04026 1.04955 3.13804 1.45671 -2.73666 -0.64817 1.04024 -3.13807 -1.04957 -1.45673 0.64815 2.73665 -1.23617 2.90684 0.90401 1.23602 -0.90416 -2.90699 1.04024 -3.13807 -1.04957 -1.45673 0.64814 2.73665 -1.04026 1.04955 3.13805 1.45671 -2.73666 -0.64816 1.23602 -0.90416 -2.90699 -1.23617 2.90684 0.90401 0.00010 2.12003 -2.11981 2.12003 -2.04322 0.00012 -2.11981 0.00012 2.04346 -0.00113 -0.00113 0.00045 0.00045 -0.00013 -0.00013 -0.00013 -0.00013 0.00021 0.00021 0.00004 0.00021 0.00021 0.00004 -0.00020 0.00000 0.00000 -0.00020 0.00000 -0.00020 -0.00020 0.00000 0.00018 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 0.00003 0.00003 0.00003 0.00003 -0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00006 -0.00003 0.00000 -0.00003 0.00010 0.00004 -0.00003 -0.00006 -0.00003 0.00000 0.00010 0.00004 -0.00003 -0.00006 -0.00003 0.00000 0.00010 0.00004 -0.00006 -0.00003 0.00000 -0.00003 0.00010 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00009 0.00001 -0.00005 0.00005 -0.00005 -0.00009 0.00001 -0.00001 -0.00005 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00005 -0.00009 0.00001 -0.00001 -0.00005 0.00005 0.00005 -0.00001 0.00009 0.00001 -0.00005 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00004 -0.00007 0.00000 0.00004 0.00000 0.00007 -0.00226 -0.00226 0.00185 0.00185 0.00059 0.00059 0.00059 0.00059 0.00010 0.00010 0.00050 0.00010 0.00010 0.00050 -0.00090 -0.00001 -0.00001 -0.00090 -0.00001 -0.00090 -0.00090 -0.00001 0.00077 -0.00026 -0.00026 -0.00026 -0.00026 -0.00038 0.00025 0.00025 0.00025 0.00025 -0.00072 0.00030 0.00030 -0.00052 0.00030 0.00030 -0.00052 0.00037 0.00003 0.00003 0.00037 0.00003 0.00003 -0.00008 -0.00003 -0.00138 0.00092 -0.00033 0.00096 -0.00009 -0.00138 -0.00003 -0.00033 0.00092 0.00096 -0.00009 -0.00138 -0.00003 -0.00033 0.00092 0.00096 -0.00008 -0.00003 -0.00138 0.00092 -0.00033 0.00096 -0.00035 -0.00050 -0.00050 0.00047 0.00047 0.00044 -0.00035 -0.00050 -0.00050 0.00047 0.00047 0.00044 0.00016 -0.00007 0.00007 -0.00016 0.00012 -0.00012 -0.00016 0.00007 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-0.00021 0.00044 -0.00045 0.00033 -0.00074 -0.00013 0.00061 0.00044 0.00033 -0.00045 -0.00013 -0.00074 0.00061 0.00044 0.00033 -0.00045 -0.00013 -0.00074 0.00061 0.00044 -0.00045 0.00033 -0.00074 -0.00013 0.00061 0.00017 0.00003 0.00003 -0.00030 -0.00030 0.00039 0.00017 0.00003 0.00003 -0.00030 -0.00030 0.00039 0.00019 0.00001 -0.00001 -0.00019 0.00009 -0.00009 -0.00019 -0.00001 0.00001 0.00019 -0.00009 0.00009 -0.00013 0.00089 0.00026 0.00054 0.00156 0.00093 0.00012 -0.00026 -0.00090 -0.00054 -0.00093 -0.00156 0.00012 -0.00026 -0.00090 -0.00054 -0.00093 -0.00156 -0.00013 0.00089 0.00026 0.00054 0.00156 0.00093 0.00016 -0.00071 -0.00050 -0.00056 -0.00142 -0.00121 -0.00015 0.00050 0.00072 0.00056 0.00122 0.00143 0.00034 0.00058 0.00010 -0.00033 -0.00009 -0.00057 -0.00015 0.00050 0.00072 0.00056 0.00122 0.00143 0.00016 -0.00071 -0.00050 -0.00056 -0.00142 -0.00121 -0.00033 -0.00009 -0.00057 0.00034 0.00058 0.00010 -0.00001 -0.00007 0.00005 -0.00007 -0.00013 -0.00001 0.00005 -0.00001 0.00011 -0.00304 -0.00304 0.00286 0.00286 0.00008 0.00008 0.00008 0.00008 0.00040 0.00040 0.00042 0.00040 0.00040 0.00042 -0.00069 -0.00007 -0.00007 -0.00069 -0.00007 -0.00069 -0.00069 -0.00007 0.00086 -0.00024 -0.00024 -0.00024 -0.00024 -0.00052 0.00025 0.00025 0.00025 0.00025 -0.00048 -0.00009 -0.00009 -0.00031 -0.00009 -0.00009 -0.00031 0.00036 -0.00016 -0.00017 0.00036 -0.00017 -0.00016 0.00035 -0.00048 -0.00104 0.00018 -0.00046 0.00157 0.00035 -0.00104 -0.00048 -0.00046 0.00018 0.00157 0.00035 -0.00104 -0.00048 -0.00046 0.00018 0.00157 0.00035 -0.00048 -0.00104 0.00018 -0.00046 0.00157 -0.00017 -0.00047 -0.00046 0.00017 0.00017 0.00083 -0.00017 -0.00047 -0.00046 0.00017 0.00017 0.00083 0.00036 -0.00007 0.00008 -0.00036 0.00022 -0.00022 -0.00036 0.00008 -0.00007 0.00036 -0.00022 0.00022 -0.00006 -0.00015 -0.00125 0.00025 0.00017 -0.00094 0.00006 0.00125 0.00014 -0.00026 0.00093 -0.00017 0.00006 0.00125 0.00014 -0.00026 0.00093 -0.00017 -0.00006 -0.00015 -0.00125 0.00025 0.00017 -0.00094 0.00023 -0.00001 0.00175 0.00022 -0.00003 0.00173 -0.00023 -0.00174 0.00002 -0.00021 -0.00173 0.00003 -0.00007 0.00018 -0.00032 0.00010 0.00035 -0.00015 -0.00023 -0.00174 0.00002 -0.00021 -0.00173 0.00003 0.00023 -0.00001 0.00175 0.00022 -0.00003 0.00173 0.00010 0.00035 -0.00015 -0.00007 0.00018 -0.00032 -0.00002 -0.00063 0.00058 -0.00063 -0.00123 -0.00002 0.00058 -0.00003 0.00118 3.05236 3.05236 3.65305 3.65305 2.89047 2.89048 2.89047 2.89047 2.77660 2.77660 2.78437 2.77660 2.77660 2.78437 2.08562 2.08700 2.08700 2.08562 2.08700 2.08562 2.08562 2.08700 2.99967 2.08975 2.08975 2.08975 2.08975 2.15142 1.89431 1.89432 1.89432 1.89431 1.67555 1.81865 1.81866 2.01584 1.81866 1.81865 2.01584 1.98519 2.05160 2.05161 1.98519 2.05161 2.05160 2.04326 1.83610 1.84393 1.91470 1.91894 1.90105 2.04327 1.84392 1.83610 1.91894 1.91470 1.90105 2.04327 1.84392 1.83610 1.91894 1.91470 1.90105 2.04326 1.83610 1.84393 1.91470 1.91894 1.90105 1.99672 1.88119 1.88118 1.91890 1.91890 1.86166 1.99672 1.88119 1.88118 1.91890 1.91890 1.86166 0.89233 3.01244 -3.01246 -0.89234 -1.06007 1.06005 -0.89234 -3.01246 3.01244 0.89233 1.06005 -1.06007 1.12568 -1.00517 -3.01503 -0.85780 -2.98866 1.28467 -1.12564 3.01507 1.00521 0.85784 -1.28464 2.98869 -1.12564 3.01507 1.00521 0.85784 -1.28464 2.98869 1.12568 -1.00517 -3.01503 -0.85780 -2.98866 1.28467 -1.04003 1.04953 3.13979 1.45693 -2.73670 -0.64644 1.04001 -3.13981 -1.04955 -1.45695 0.64642 2.73668 -1.23624 2.90702 0.90369 1.23612 -0.90381 -2.90714 1.04001 -3.13981 -1.04955 -1.45695 0.64642 2.73668 -1.04003 1.04953 3.13979 1.45693 -2.73669 -0.64644 1.23612 -0.90381 -2.90714 -1.23624 2.90702 0.90369 0.00008 2.11941 -2.11923 2.11941 -2.04445 0.00010 -2.11923 0.00010 2.04464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001134 0.000150 0.003140 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.902387e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 2 3 4 5 8 9 10 11 8 10 12 9 11 13 14 15 16 17 18 19 20 21 13 22 23 24 25 1.6169 1.6169 1.9316 1.9316 1.5295 1.5295 1.5295 1.5295 1.4691 1.4691 1.4732 1.4691 1.4691 1.4732 1.104 1.1044 1.1044 1.104 1.1044 1.104 1.104 1.1044 1.5869 1.106 1.106 1.106 1.106 -DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 8 1 1 10 8 8 10 9 9 11 4 4 4 6 6 14 4 4 4 7 7 16 5 5 5 6 6 18 5 5 5 7 7 20 6 6 6 13 13 22 7 7 7 12 12 24 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 8 9 9 10 11 11 10 12 12 11 13 13 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 123.297 108.5217 108.5218 108.5219 108.5217 96.0298 104.206 104.2068 115.517 104.2068 104.206 115.517 113.7225 117.5571 117.5581 113.7226 117.558 117.5572 117.05 105.2286 105.709 109.6938 109.9737 108.8322 117.0505 105.7087 105.2282 109.9737 109.6935 108.8325 117.0505 105.7087 105.2283 109.9737 109.6935 108.8325 117.05 105.2286 105.7089 109.6938 109.9737 108.8322 114.4134 107.8111 107.8101 109.9351 109.9353 106.6179 114.4134 107.8111 107.8102 109.9351 109.9353 106.6179 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 11 11 11 13 13 13 9 9 9 13 13 13 9 9 9 11 11 11 6 6 6 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 8 9 8 9 8 9 10 11 10 11 10 11 6 14 15 6 14 15 7 16 17 7 16 17 6 18 19 6 18 19 7 20 21 7 20 21 4 14 15 4 14 15 5 18 19 5 18 19 13 22 23 13 22 23 4 16 17 4 16 17 5 20 21 5 20 21 12 24 25 12 24 25 7 24 25 7 24 25 7 24 51.1059 172.6044 -172.6054 -51.1069 -60.7498 60.7487 -51.1069 -172.6054 172.6044 51.1059 60.7487 -60.7499 64.5006 -57.5835 -172.6767 -49.1631 -171.2472 73.6597 -64.4979 172.6791 57.5859 49.1653 -73.6577 171.2491 -64.4979 172.6792 57.5859 49.1654 -73.6576 171.2492 64.5005 -57.5835 -172.6767 -49.1631 -171.2472 73.6596 -59.6028 60.1346 179.7967 83.4634 -156.7992 -37.1371 59.6011 -179.7982 -60.136 -83.4647 37.136 156.7983 -70.8271 166.5496 51.7958 70.8186 -51.8047 -166.5585 59.6011 -179.7982 -60.1359 -83.4647 37.1359 156.7982 -59.6028 60.1346 179.7967 83.4634 -156.7992 -37.137 70.8187 -51.8046 -166.5584 -70.8271 166.5496 51.7958 0.0059 121.469 -121.4563 121.469 -117.0678 0.0069 -121.4563 0.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 0 192.1547999999999 AuxInfo=1/0/N:12,13,8,10,9,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:25SO1O1NNNNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s4s6;s4s7;s5s6;s5s7;s6;s7s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436125 0.000000 1.436122 2.510036 0.000000 1.746376 2.598705 2.598715 0.000000 1.746375 2.598714 2.598705 2.583412 0.000000 3.136254 3.477216 4.410083 2.523557 2.523585 0.000000 3.136256 4.410084 3.477225 2.523586 2.523558 2.931342 0.000000 2.662665 2.959936 3.883683 1.497001 2.951614 1.494475 3.101030 0.000000 2.662703 3.883701 2.960031 1.497002 2.951608 3.100930 1.494474 2.518513 0.000000 2.662701 2.960021 3.883699 2.951608 1.497002 1.494474 3.100933 2.504824 3.552004 0.000000 2.662666 3.883684 2.959943 2.951614 1.497002 3.101029 1.494475 3.552096 2.504824 2.518515 0.000000 4.159991 4.809123 5.198209 3.278418 3.278522 1.484472 2.598243 2.495157 3.183092 2.495201 3.183297 0.000000 4.159991 5.198205 4.809129 3.278523 3.278417 2.598243 1.484472 3.183297 2.495200 3.183093 2.495156 1.551238 0.000000 2.827700 2.550477 4.144776 2.129771 3.398483 2.124775 4.120758 1.123203 3.460028 2.839401 4.332723 3.400024 4.261183 0.000000 3.648462 3.983762 4.724472 2.140495 3.950849 2.144583 3.483144 1.114966 2.777562 3.454713 4.290375 2.614306 3.289687 1.799476 0.000000 3.648493 4.724471 3.983887 2.140493 3.950804 3.482939 2.144575 2.777510 1.114966 4.290201 3.454704 3.289295 2.614345 3.763713 2.569594 0.000000 2.827795 4.144855 2.550653 2.129755 3.398548 4.120696 2.124761 3.460014 1.123203 4.332703 2.839413 4.261015 3.400038 4.252574 3.763710 1.799488 0.000000 3.648490 3.983877 4.724469 3.950803 2.140492 2.144574 3.482941 3.454704 4.290201 1.114965 2.777512 2.614346 3.289296 3.850615 4.268508 4.982127 5.074853 0.000000 2.827790 2.550639 4.144848 3.398545 2.129755 2.124760 4.120696 2.839411 4.332701 1.123202 3.460015 3.400038 4.261015 2.715018 3.850608 5.074851 5.045396 1.799487 0.000000 2.827702 4.144781 2.550487 3.398483 2.129771 4.120756 2.124774 4.332722 2.839401 3.460029 1.123201 4.261181 3.400021 5.045336 5.074948 3.850616 2.715021 3.763713 4.252574 0.000000 3.648461 4.724471 3.983768 3.950848 2.140494 3.483143 2.144582 4.290374 3.454712 2.777562 1.114966 3.289684 2.614303 5.074948 4.982405 4.268507 3.850610 2.569595 3.763711 1.799475 0.000000 4.874366 5.426634 5.932452 4.260596 3.685479 2.104226 3.337316 3.422537 4.180683 2.698583 3.612201 1.113989 2.188919 4.170883 3.617974 4.355476 5.208644 2.353288 3.548630 4.725265 3.379519 0.000000 4.874123 5.426447 5.932156 3.685047 4.260573 2.104236 3.337080 2.698323 3.611617 3.422608 4.180713 1.113990 2.188918 3.548494 2.352943 3.378674 4.724676 3.618156 4.170961 5.208581 4.355788 1.769527 0.000000 4.874369 5.932451 5.426644 3.685481 4.260596 3.337315 2.104227 3.612202 2.698585 4.180685 3.422537 2.188919 1.113991 4.725268 3.379522 2.353289 3.548631 4.355478 5.208644 4.170882 3.617973 2.892910 2.288746 0.000000 4.874124 5.932154 5.426455 4.260574 3.685047 3.337080 2.104237 4.180714 3.422608 3.611618 2.698323 2.188917 1.113989 5.208583 4.355790 3.618155 4.170962 3.378676 4.724677 3.548493 2.352942 2.288746 2.893136 1.769526 0.000000 1.3221957 0.7860365 0.6987690 -14.02107 -14.02106 -9.98052 -9.98051 -9.98050 -9.98049 -9.94324 -9.94317 -7.95268 -5.97298 -5.96967 -5.96769 -1.12076 -0.99840 -0.93753 -0.86156 -0.85559 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74092 1.22754 0.97538 1.00650 1.14553 0.36868 1.79937 1.80110 1.79841 0.20905 0.20670 0.20882 0.73134 0.76798 0.73395 0.42285 0.14461 0.46853 1.13254 0.85898 0.96257 1.02117 1.16614 1.02411 1.22052 0.38799 0.30303 0.44487 1.13254 0.85898 0.96257 1.02117 1.16615 1.02411 1.22052 0.38799 0.30303 0.44487 1.15954 0.83059 0.83321 0.81709 0.96571 0.91866 1.10403 0.20255 0.04961 0.38738 1.15954 0.83059 0.83321 0.81709 0.96569 0.91866 1.10405 0.20253 0.04961 0.38740 1.15941 0.83090 0.83490 0.70282 0.90948 1.20443 0.89579 0.03824 0.42342 0.00364 1.15941 0.83090 0.83490 0.70282 0.90949 1.20442 0.89579 0.03825 0.42341 0.00364 1.17439 0.81419 0.73433 0.67416 0.89303 0.84474 0.85467 0.20226 0.15526 0.12668 1.17439 0.81419 0.73433 0.67415 0.89302 0.84475 0.85466 0.20221 0.15531 0.12664 1.17439 0.81419 0.73433 0.67415 0.89304 0.84475 0.85466 0.20222 0.15531 0.12663 1.17439 0.81419 0.73433 0.67416 0.89303 0.84475 0.85466 0.20226 0.15526 0.12668 1.17436 0.81416 0.73348 0.61836 0.81051 0.86434 0.95059 0.09416 0.10006 0.28863 1.17436 0.81416 0.73348 0.61836 0.81052 0.86434 0.95059 0.09416 0.10006 0.28863 0.50230 0.19400 0.50781 0.24615 0.50781 0.24616 0.50230 0.19402 0.50781 0.24615 0.50230 0.19401 0.50230 0.19400 0.50781 0.24615 0.51297 0.25277 0.51297 0.25280 0.51297 0.25277 0.51297 0.25280 6.3185 0.0001 -0.0002 6.3185 -93.7816 -91.3337 -80.9440 0.0000 0.0005 -0.0023 -5.0952 -2.6473 7.7424 0.0000 0.0005 -0.0023 68.2654 -0.0010 -0.0076 6.5689 0.0006 -0.0029 22.2370 0.0000 -0.0023 -0.0026 -1365.6103 -727.4875 -506.6259 -0.0036 0.0158 -0.0079 -0.0313 0.0117 0.0044 -384.2366 -288.4689 -172.1143 -0.0137 0.0062 -0.0021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:12,13,8,10,9,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:25SO1O1NNNNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s4s6;s4s7;s5s6;s5s7;s6;s7s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616852 0.000000 1.616852 2.845823 0.000000 1.931595 2.886080 2.886084 0.000000 1.931596 2.886084 2.886081 2.871582 0.000000 3.201023 3.645360 4.611978 2.557630 2.557641 0.000000 3.201023 4.611977 3.645361 2.557641 2.557629 2.804700 0.000000 2.742372 3.106437 4.124709 1.529527 3.066662 1.469102 3.068414 0.000000 2.742390 4.124720 3.106471 1.529533 3.066664 3.068384 1.469102 2.587376 0.000000 2.742390 3.106471 4.124721 3.066664 1.529532 1.469101 3.068383 2.460303 3.570367 0.000000 2.742372 4.124709 3.106439 3.066663 1.529527 3.068414 1.469102 3.570389 2.460303 2.587374 0.000000 4.292934 5.026351 5.457128 3.355206 3.355245 1.473202 2.573151 2.516172 3.230611 2.516184 3.230677 0.000000 4.292934 5.457128 5.026351 3.355244 3.355206 2.573152 1.473201 3.230677 2.516183 3.230611 2.516172 1.586902 0.000000 2.786199 2.537637 4.289032 2.108424 3.416789 2.114309 4.031596 1.104030 3.476961 2.722606 4.275855 3.412612 4.279394 0.000000 3.726631 4.093816 4.965271 2.115173 4.075796 2.118135 3.502438 1.104430 2.897809 3.408725 4.335563 2.648037 3.378563 1.796062 0.000000 3.726646 4.965274 4.093862 2.115175 4.075784 3.502372 2.118135 2.897790 1.104430 4.335511 3.408725 3.378435 2.648048 3.857515 2.774038 0.000000 2.786240 4.289067 2.537700 2.108424 3.416818 4.031582 2.114305 3.476958 1.104030 4.275861 2.722612 4.279343 3.412614 4.201310 3.857518 1.796065 0.000000 3.726647 4.093863 4.965275 4.075784 2.115174 2.118135 3.502370 3.408725 4.335511 1.104430 2.897788 2.648050 3.378436 3.723856 4.226975 5.055903 5.051887 0.000000 2.786242 2.537702 4.289068 3.416818 2.108423 2.114305 4.031582 2.722612 4.275862 1.104030 3.476957 3.412615 4.279344 2.517461 3.723852 5.051888 4.897837 1.796064 0.000000 2.786200 4.289032 2.537639 3.416790 2.108424 4.031596 2.114309 4.275855 2.722606 3.476960 1.104030 4.279393 3.412611 4.897799 5.051909 3.723857 2.517462 3.857513 4.201309 0.000000 3.726632 4.965271 4.093817 4.075796 2.115172 3.502437 2.118135 4.335562 3.408725 2.897807 1.104430 3.378562 2.648037 5.051908 5.055990 4.226975 3.723852 2.774034 3.857516 1.796062 0.000000 4.983003 5.605836 6.171545 4.336177 3.702659 2.095296 3.310066 3.417385 4.211391 2.704623 3.656872 1.105978 2.222218 4.153619 3.625380 4.431411 5.204649 2.376236 3.575970 4.756459 3.484457 0.000000 4.982912 5.605763 6.171436 3.702497 4.336170 2.095284 3.309988 2.704529 3.656675 3.417398 4.211394 1.105977 2.222220 3.575916 2.376116 3.484176 4.756266 3.625437 4.153628 5.204617 4.431508 1.773698 0.000000 4.983002 6.171544 5.605834 3.702658 4.336177 3.310067 2.095296 3.656872 2.704621 4.211391 3.417385 2.222218 1.105978 4.756459 3.484458 2.376234 3.575969 4.431412 5.204649 4.153618 3.625381 2.937080 2.341085 0.000000 4.982912 6.171437 5.605764 4.336170 3.702498 3.309988 2.095283 4.211394 3.417397 3.656676 2.704529 2.222220 1.105977 5.204617 4.431509 3.625436 4.153627 3.484176 4.756267 3.575916 2.376117 2.341084 2.937162 1.773698 0.000000 1.2500285 0.7334549 0.6500388 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5671 NPrTT= 28274 LenC2= 5455 LenP2D= 18862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1001.77200556315 -1001.68047345291 0.091532110239 -1002.05448937631 -0.374015923395 -1002.04553975322 0.008949623082 -1002.16871301385 -0.123173260629 -1002.21470140211 -0.045988388259 -1002.21642497943 -0.001723577322 -1002.21664483942 -0.000219859987 -1002.21664927450 -0.000004435083 -1002.21645925906 0.000190015440 -1002.21646014150 -0.000000882431 -1002.21645989892 0.000000242580 -1002.21646060032 -0.000000701410 -1002.21646060869 -0.000000008362 -1002.21646060917 -0.000000000484 -1002.21646060945 -0.000000000284 -1002.21646060946 -0.000000000006 -1002.21646060949 -0.000000000026 -1002.21646061 18 9.996511764145e+02 -4.573824595922e+03 1.462725009654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48588674e+00 4.21446739e-05 -6.79817890e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.123547848 0.000007200 -0.000003753 -0.091206630 0.166009257 0.000035046 -0.091203466 -0.166017340 -0.000029943 0.028779210 0.000011983 -0.043140660 0.028781288 -0.000011427 0.043138937 0.007610175 -0.010023973 -0.000008357 0.007610127 0.010024451 0.000008424 -0.005680072 0.023016177 0.001989118 -0.005678601 -0.023018006 0.001981092 -0.005678868 0.023017054 -0.001981143 -0.005678796 -0.023015305 -0.001988833 0.009511095 0.019802537 0.000001713 0.009512633 -0.019801959 -0.000003415 0.004674126 -0.010828367 0.001191250 -0.004071598 -0.002984078 0.006712633 -0.004073372 0.002980126 0.006712763 0.004674211 0.010826812 0.001194519 -0.004073327 -0.002980146 -0.006712303 0.004674332 -0.010826380 -0.001194644 0.004672853 0.010827887 -0.001191334 -0.004071988 0.002983847 -0.006712282 -0.003155956 -0.000665350 -0.002958560 -0.003159343 -0.000661924 0.002960766 -0.003156304 0.000665347 0.002959158 -0.003159575 0.000661576 -0.002960192 0.166017340 0.035938278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.29068722732 -1002.29067406919 0.000013158135 -1002.29068238368 -0.000008314492 -1002.29072140413 -0.000039020450 -1002.29072374380 -0.000002339672 -1002.29072377231 -0.000000028509 -1002.29072377491 -0.000000002597 -1002.29072377507 -0.000000000156 -1002.29072377511 -0.000000000040 -1002.29072377509 0.000000000012 -1002.29072378 10 9.984841968631e+02 -4.501357234909e+03 1.427773504128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.306986 -18.785653 -18.785652 -14.046972 -14.046966 -14.025926 -14.025907 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0.764104 0.773512 0.801422 0.819202 0.843790 0.871362 0.880457 0.891119 0.891764 0.916810 0.943217 0.960776 0.967658 1.003291 1.016641 1.044638 1.049551 1.093040 1.095143 1.116703 1.143547 1.148905 1.150323 1.156717 1.189639 1.298392 1.372513 1.418882 1.479607 1.488648 1.513773 1.551813 1.593377 5.058892 5.088946 5.117443 7.366630 22.422766 22.511936 22.514572 22.537518 22.613087 22.632801 31.396279 31.468494 31.493350 31.533141 41.429431 41.438428 191.594810 121.098025 29.118176 29.118282 22.047434 22.048063 22.047084 22.049481 15.956386 15.958060 15.958648 15.960021 15.959556 15.956935 18.406753 17.467449 17.474172 17.479091 2.505240 1.763769 2.838512 1.889760 1.833885 1.987271 1.727431 1.554483 1.550763 2.583336 1.633402 1.541165 1.476902 1.627246 1.405295 1.617515 1.104268 1.393934 1.724139 1.555217 1.378064 1.254122 2.326457 1.608505 1.393774 1.358017 1.314838 1.424583 1.213486 1.852872 2.161160 2.161345 2.312768 2.360173 1.941756 1.918788 1.844240 3.250295 3.047992 3.000473 2.686074 1.344861 1.538092 1.439461 1.232142 1.627617 2.082285 2.013119 1.756673 1.357312 1.797032 1.350281 1.578325 1.637148 1.466477 1.581641 1.843359 1.271294 1.635323 1.376364 1.445826 1.539946 1.226866 1.537360 1.294967 1.431143 2.676638 1.583685 1.886364 2.402315 1.818693 2.429626 2.205262 2.612577 1.540268 2.544868 2.410893 1.900094 1.479885 2.541407 2.002676 2.243349 2.195128 2.380362 2.032522 2.191333 2.408605 2.538470 2.289666 2.494355 2.374592 2.563582 2.335308 2.633433 2.611426 2.698203 2.595408 2.434906 2.730911 2.648245 2.018894 2.420647 3.174097 2.958879 2.879649 2.859202 2.506277 2.998271 3.106885 2.664950 3.328844 2.634268 3.040500 2.861414 3.071510 2.803614 2.848602 2.707623 2.899019 2.746508 3.572331 2.807698 4.295648 3.563157 4.190012 3.892736 4.776108 4.363309 13.786634 13.928485 13.895068 29.687759 57.398223 57.383702 57.396169 57.404924 57.402761 57.389760 80.084233 80.067913 80.069114 80.069750 105.852143 105.851690 495.368477 9.984841968631D+02 PT1138S 2018-04-19T19:22:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N N N C C C C C C H H H H H H H H H H H H 1.242753 -0.521920 -0.521918 -0.268378 -0.268378 -0.003035 -0.003034 -0.473705 -0.473647 -0.473647 -0.473705 -0.448658 -0.448658 0.303704 0.246044 0.246039 0.303686 0.246039 0.303687 0.303704 0.246044 0.234260 0.234232 0.234259 0.234232 0.00000 -14.02593 -14.02591 -9.97848 -9.97846 -9.97846 -9.97845 -9.94993 -9.94989 -7.89835 -5.91868 -5.91645 -5.91508 -0.99489 -0.91878 -0.90280 -0.86376 -0.83937 -0.81682 -0.69170 -0.68293 -0.65435 -0.62837 -0.61455 -0.55059 -0.53051 -0.49653 -0.47659 -0.47299 -0.46029 -0.44891 -0.43831 -0.42471 -0.40173 -0.39706 -0.39658 -0.37587 -0.37465 -0.37298 -0.36156 -0.35426 -0.32672 -0.29553 -0.26699 -0.26461 -0.25967 -0.25560 -0.21920 -0.21129 -0.19374 -0.11825 -0.06647 -0.03220 0.00815 0.03484 0.06046 0.06865 0.08411 0.08496 0.08893 0.09745 0.10187 0.11515 0.11796 0.12627 0.12648 0.13612 0.14156 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30699 -18.78565 -18.78565 -14.04697 -14.04697 -14.02593 -14.02591 -9.97848 -9.97846 -9.97846 -9.97845 -9.94993 -9.94989 -7.89835 -5.91868 -5.91645 -5.91508 -0.99489 -0.91878 -0.90280 -0.86376 -0.83937 -0.81682 -0.69170 -0.68293 -0.65435 -0.62837 -0.61455 -0.55059 -0.53051 -0.49653 -0.47659 -0.47299 -0.46029 -0.44891 -0.43831 -0.42471 -0.40173 -0.39706 -0.39658 -0.37587 -0.37465 -0.37298 -0.36156 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 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0.83012 0.87462 0.87027 0.91069 0.90122 1.00862 0.21713 0.02001 0.39297 1.16003 0.83012 0.87462 0.87027 0.91067 0.90122 1.00864 0.21712 0.02001 0.39299 1.15926 0.83108 0.82517 0.66724 0.92024 1.22259 0.91077 0.02160 0.43642 0.00342 1.15926 0.83108 0.82517 0.66724 0.92025 1.22258 0.91077 0.02161 0.43641 0.00342 1.17438 0.81416 0.73764 0.66805 0.90186 0.84138 0.86011 0.23427 0.13469 0.14217 1.17438 0.81416 0.73764 0.66804 0.90185 0.84138 0.86011 0.23425 0.13472 0.14214 1.17438 0.81416 0.73764 0.66804 0.90186 0.84137 0.86010 0.23427 0.13472 0.14213 1.17438 0.81416 0.73764 0.66805 0.90186 0.84138 0.86010 0.23428 0.13469 0.14216 1.17437 0.81418 0.73512 0.62320 0.80325 0.86293 0.95638 0.08211 0.10356 0.27371 1.17437 0.81418 0.73512 0.62320 0.80325 0.86292 0.95638 0.08212 0.10355 0.27371 0.50839 0.17330 0.51169 0.23691 0.51169 0.23691 0.50839 0.17331 0.51169 0.23691 0.50839 0.17331 0.50839 0.17330 0.51169 0.23691 0.51521 0.25069 0.51521 0.25070 0.51521 0.25069 0.51521 0.25070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N N N C C C C C C H H H H H H H H H H H H 1.065478 -0.510623 -0.510623 -0.185686 -0.185686 0.002204 0.002204 -0.508707 -0.508686 -0.508686 -0.508707 -0.428802 -0.428802 0.318302 0.251394 0.251391 0.318296 0.251391 0.318296 0.318302 0.251393 0.234094 0.234085 0.234094 0.234085 0.00000 2.91605255e+00 5.85777026e-05 -8.13611245e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4119 0.0001 -0.0002 7.4119 -94.4751 -89.9277 -82.9172 -0.0001 0.0005 -0.0014 -5.3684 -0.8210 6.1895 -0.0001 0.0005 -0.0014 82.2550 -0.0005 -0.0080 13.2283 0.0007 -0.0031 25.7605 0.0001 -0.0025 -0.0022 -1475.7183 -752.2393 -533.9489 -0.0048 0.0173 -0.0094 -0.0365 0.0125 0.0004 -407.5105 -306.9964 -180.5297 -0.0174 0.0066 -0.0024 0 -1002.2907238 4.596E-9 3.139E-4 -3.9913105,-0.6104067,4.6017172,-0.0000493,0.000364,-0.0010521 C01 [X(C6H12N4O2S1)] 2.9160525 0.0000586 -0.0000814 @ -0.001667750 -0.000000009 -0.000000005 0.000503525 -0.001017258 -0.000000180 0.000503520 0.001017304 0.000000184 0.000432177 -0.000000078 -0.000281843 0.000432272 0.000000052 0.000281868 0.000168185 0.000188494 -0.000000412 0.000168198 -0.000188502 0.000000409 -0.000288246 0.000128693 -0.000320870 -0.000288397 -0.000128354 -0.000321033 -0.000288385 0.000128321 0.000321048 -0.000288256 -0.000128641 0.000320892 0.000248589 0.000205086 0.000000171 0.000248617 -0.000205072 -0.000000213 0.000070765 -0.000197438 0.000095819 0.000063480 -0.000135117 0.000031299 0.000063397 0.000135012 0.000031280 0.000070759 0.000197368 0.000095728 0.000063418 -0.000135006 -0.000031300 0.000070785 -0.000197346 -0.000095718 0.000070752 0.000197418 -0.000095811 0.000063488 0.000135107 -0.000031300 -0.000105334 -0.000017112 -0.000007726 -0.000105099 -0.000017104 0.000007738 -0.000105356 0.000017095 0.000007718 -0.000105103 0.000017087 -0.000007743 192.1547999999999 AuxInfo=1/0/N:12,13,8,10,9,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:25SO1O1NNNNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s4s6;s4s7;s5s6;s5s7;s6;s7s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000299577 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1547999999999 0 1 AuxInfo=1/0/N:12,13,8,10,9,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:25SO1O1NNNNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s4s6;s4s7;s5s6;s5s7;s6;s7s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22645.inp" -scrdir="/scratch/" chk=000299577-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 000299577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001667 0.000314 0.003829 0.001332 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.173377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.8088732901 162 372 162 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:12,13,8,10,9,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:25SO1O1NNNNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s4s6;s4s7;s5s6;s5s7;s6;s7s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616851 0.000000 1.616851 2.845822 0.000000 1.931595 2.886080 2.886083 0.000000 1.931596 2.886083 2.886081 2.871581 0.000000 3.201023 3.645360 4.611977 2.557629 2.557640 0.000000 3.201023 4.611977 3.645360 2.557642 2.557629 2.804701 0.000000 2.742372 3.106437 4.124708 1.529527 3.066661 1.469102 3.068414 0.000000 2.742389 4.124719 3.106470 1.529533 3.066663 3.068384 1.469102 2.587375 0.000000 2.742391 3.106471 4.124720 3.066664 1.529532 1.469101 3.068384 2.460303 3.570367 0.000000 2.742372 4.124709 3.106438 3.066663 1.529528 3.068414 1.469101 3.570389 2.460303 2.587375 0.000000 4.292934 5.026350 5.457127 3.355205 3.355244 1.473202 2.573151 2.516171 3.230611 2.516184 3.230677 0.000000 4.292934 5.457128 5.026351 3.355244 3.355206 2.573152 1.473201 3.230677 2.516183 3.230612 2.516172 1.586902 0.000000 2.786199 2.537636 4.289032 2.108424 3.416788 2.114308 4.031597 1.104030 3.476961 2.722606 4.275855 3.412611 4.279393 0.000000 3.726632 4.093816 4.965271 2.115173 4.075795 2.118135 3.502439 1.104431 2.897809 3.408725 4.335562 2.648037 3.378562 1.796062 0.000000 3.726646 4.965274 4.093862 2.115175 4.075784 3.502371 2.118135 2.897790 1.104430 4.335512 3.408725 3.378435 2.648048 3.857515 2.774037 0.000000 2.786240 4.289066 2.537700 2.108424 3.416818 4.031582 2.114306 3.476958 1.104030 4.275862 2.722612 4.279343 3.412614 4.201310 3.857518 1.796065 0.000000 3.726647 4.093862 4.965274 4.075784 2.115173 2.118135 3.502370 3.408725 4.335510 1.104430 2.897788 2.648049 3.378436 3.723856 4.226975 5.055903 5.051887 0.000000 2.786242 2.537701 4.289067 3.416818 2.108423 2.114305 4.031582 2.722612 4.275861 1.104029 3.476957 3.412614 4.279344 2.517461 3.723852 5.051888 4.897837 1.796064 0.000000 2.786200 4.289032 2.537638 3.416790 2.108424 4.031596 2.114309 4.275855 2.722606 3.476961 1.104030 4.279393 3.412611 4.897798 5.051909 3.723857 2.517462 3.857513 4.201309 0.000000 3.726632 4.965271 4.093817 4.075795 2.115173 3.502437 2.118134 4.335561 3.408725 2.897807 1.104430 3.378561 2.648037 5.051907 5.055989 4.226975 3.723853 2.774034 3.857516 1.796062 0.000000 4.983004 5.605836 6.171545 4.336177 3.702659 2.095297 3.310067 3.417385 4.211391 2.704623 3.656872 1.105978 2.222219 4.153618 3.625380 4.431412 5.204650 2.376236 3.575971 4.756460 3.484457 0.000000 4.982912 5.605762 6.171436 3.702496 4.336169 2.095284 3.309988 2.704528 3.656675 3.417398 4.211394 1.105977 2.222220 3.575916 2.376115 3.484176 4.756266 3.625437 4.153628 5.204617 4.431508 1.773698 0.000000 4.983002 6.171544 5.605834 3.702657 4.336177 3.310067 2.095296 3.656872 2.704622 4.211392 3.417385 2.222218 1.105978 4.756459 3.484457 2.376234 3.575969 4.431412 5.204650 4.153618 3.625381 2.937081 2.341085 0.000000 4.982913 6.171436 5.605764 4.336170 3.702498 3.309988 2.095283 4.211394 3.417398 3.656676 2.704530 2.222219 1.105977 5.204616 4.431508 3.625436 4.153628 3.484176 4.756267 3.575917 2.376117 2.341084 2.937162 1.773698 0.000000 C6H12N4O2S 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 0 192.1547999999999 AuxInfo=1/0/N:12,13,8,10,9,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)/CRV:11.1,12.1/rA:25SO1O1NNNNCCCCCCHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s4s6;s4s7;s5s6;s5s7;s6;s7s12;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2500286 0.7334550 0.6500389 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= 5671 NPrTT= 28274 LenC2= 5455 LenP2D= 18862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1001.80232446895 -1001.89002539884 -0.087700929896 -1000.62263306082 1.267392338020 -1001.92730267780 -1.304669616981 -1002.19266262940 -0.265359951599 -1002.16525230288 0.027410326525 -1002.26148956267 -0.096237259799 -1002.28922906845 -0.027739505777 -1002.29043025810 -0.001201189651 -1002.29047659210 -0.000046334000 -1002.29047876721 -0.000002175109 -1002.29072294483 -0.000244177616 -1002.29072127573 0.000001669094 -1002.29072345435 -0.000002178617 -1002.29072369058 -0.000000236229 -1002.29072376484 -0.000000074259 -1002.29072377734 -0.000000012503 -1002.29072377766 -0.000000000314 -1002.29072377776 -0.000000000106 -1002.29072377777 -0.000000000006 -1002.29072377776 0.000000000006 -1002.29072378 21 9.984841981009e+02 -4.501357350707e+03 1.427773555538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338889. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.48D-15 1.28D-09 XBig12= 2.58D+02 9.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.48D-15 1.28D-09 XBig12= 2.49D+02 5.90D+00. 75 vectors produced by pass 2 Test12= 7.48D-15 1.28D-09 XBig12= 9.77D-01 2.40D-01. 75 vectors produced by pass 3 Test12= 7.48D-15 1.28D-09 XBig12= 1.51D-03 6.74D-03. 55 vectors produced by pass 4 Test12= 7.48D-15 1.28D-09 XBig12= 3.60D-07 8.32D-05. 8 vectors produced by pass 5 Test12= 7.48D-15 1.28D-09 XBig12= 2.72D-11 6.38D-07. 4 vectors produced by pass 6 Test12= 7.48D-15 1.28D-09 XBig12= 2.39D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.631 0.000 110.339 -0.001 -0.001 101.012 266.790 0.000 257.533 -0.001 -0.005 226.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195.500S 2018-04-19T19:28:04.000+02:00 -88.30699 -18.78565 -18.78565 -14.04697 -14.04697 -14.02593 -14.02591 -9.97848 -9.97846 -9.97846 -9.97845 -9.94993 -9.94989 -7.89835 -5.91868 -5.91645 -5.91508 -0.99489 -0.91878 -0.90280 -0.86376 -0.83937 -0.81682 -0.69170 -0.68293 -0.65435 -0.62837 -0.61455 -0.55059 -0.53051 -0.49653 -0.47659 -0.47299 -0.46029 -0.44891 -0.43831 -0.42471 -0.40173 -0.39706 -0.39658 -0.37587 -0.37465 -0.37298 -0.36156 -0.35426 -0.32672 -0.29553 -0.26699 -0.26461 -0.25967 -0.25560 -0.21920 -0.21129 -0.19374 -0.11825 -0.06647 -0.03220 0.00815 0.03484 0.06046 0.06865 0.08411 0.08496 0.08893 0.09745 0.10187 0.11515 0.11796 0.12627 0.12648 0.13612 0.14156 0.16106 0.16416 0.17124 0.19281 0.19458 0.20063 0.22269 0.24557 0.24623 0.25552 0.28421 0.29777 0.30383 0.31070 0.31672 0.32761 0.33645 0.34142 0.34154 0.34798 0.35636 0.36649 0.39814 0.43002 0.44317 0.45398 0.45494 0.48403 0.49114 0.52673 0.52898 0.56231 0.56699 0.62823 0.63473 0.66808 0.70075 0.70217 0.72235 0.75790 0.76410 0.77351 0.80142 0.81920 0.84379 0.87136 0.88046 0.89112 0.89176 0.91681 0.94322 0.96078 0.96766 1.00329 1.01664 1.04464 1.04955 1.09304 1.09514 1.11670 1.14355 1.14891 1.15032 1.15672 1.18964 1.29839 1.37251 1.41888 1.47961 1.48865 1.51377 1.55181 1.59338 5.05889 5.08895 5.11744 7.36663 22.42277 22.51194 22.51457 22.53752 22.61309 22.63280 31.39628 31.46849 31.49335 31.53314 41.42943 41.43843 191.59481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N N N C C C C C C H H H H H H H H H H H H 1.065478 -0.510623 -0.510623 -0.185686 -0.185686 0.002204 0.002204 -0.508708 -0.508686 -0.508686 -0.508707 -0.428802 -0.428802 0.318302 0.251394 0.251391 0.318296 0.251392 0.318296 0.318302 0.251393 0.234094 0.234085 0.234094 0.234085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N N N C C C C C C 1.065478 -0.510623 -0.510623 -0.185686 -0.185686 0.002204 0.002204 0.060988 0.061001 0.061001 0.060988 0.039377 0.039377 0.00000 -2.91605013e+00 -1.86945329e-06 8.16643981e-05 1.31630984e+02 -3.89474914e-06 1.10338837e+02 -8.45174393e-04 -1.29166034e-03 1.01011827e+02 -17.4572 -0.0014 -0.0013 0.0015 10.7297 16.1343 122.1487 143.5065 187.0182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 121.8817 143.5065 187.0020 210.7747 231.3120 295.4221 315.9019 339.0558 374.5090 376.7580 391.0549 403.0211 410.2253 436.0080 455.0941 468.4858 542.1991 578.3995 613.7920 644.1216 712.9842 732.5311 788.0969 821.1425 838.0769 857.2294 870.1133 912.1403 930.0521 953.0102 962.0511 998.8446 1003.9382 1005.7328 1040.0447 1088.7911 1143.5758 1156.0188 1203.7050 1220.6931 1251.6014 1303.8754 1309.4844 1320.8577 1325.0898 1334.0402 1344.3971 1349.8877 1352.1850 1366.4647 1376.1518 1417.8924 1422.3861 1430.1778 1435.8779 1463.3011 1473.1267 2987.4377 2998.1086 3013.3693 3014.5861 3015.0989 3018.3110 3040.4823 3065.4902 3082.0015 3083.4146 3083.8853 3085.1778 1.8456 8.2534 8.8601 4.4691 10.5990 4.1349 4.2557 9.4552 9.7753 3.8817 3.7185 1.9625 2.4756 6.5289 1.8160 5.5159 2.8133 4.3846 4.9389 8.3944 5.3235 5.2521 1.3232 8.4378 3.1180 6.0086 4.5589 4.6731 5.3884 2.1928 4.5692 3.1097 3.8914 2.2427 2.7286 2.2771 2.0796 1.9677 2.2388 1.0677 1.1352 1.3200 1.1988 1.3484 1.2538 1.3314 1.1870 1.3130 1.2320 1.2799 1.2324 1.0766 1.0708 1.0894 1.0887 1.0881 1.0811 1.0593 1.0608 1.0576 1.0584 1.0591 1.0609 1.1038 1.1061 1.1067 1.1072 1.1081 1.1083 0.0162 0.1001 0.1825 0.1170 0.3341 0.2126 0.2502 0.6404 0.8078 0.3246 0.3350 0.1878 0.2455 0.7313 0.2216 0.7133 0.4873 0.8642 1.0963 2.0520 1.5944 1.6605 0.4842 3.3521 1.2903 2.6015 2.0336 2.2908 2.7461 1.1734 2.4916 1.8280 2.3109 1.3366 1.7390 1.5905 1.6023 1.5493 1.9112 0.9373 1.0478 1.3222 1.2112 1.3861 1.2971 1.3960 1.2640 1.4096 1.3272 1.4081 1.3751 1.2752 1.2765 1.3129 1.3224 1.3727 1.3823 5.5700 5.6180 5.6582 5.6668 5.6726 5.6943 6.0121 6.1239 6.1938 6.2020 6.2091 6.2154 0.0000 2.2520 0.0000 1.6879 4.2557 1.6172 0.4594 0.6604 18.7918 8.6164 0.0000 0.0000 0.0216 21.4632 12.0201 64.7806 26.3192 35.3326 59.0764 33.6517 0.0041 133.8150 10.8541 65.4193 0.0000 14.1803 6.9607 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