Gaussian 09 GINC-KIMIK2072 CBGUSER 000234497 EM64L-G09RevD.01 18-Dec-2017 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 256.23829999999987 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,9,10,12,13,5,11,7,6,8,3,4,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33SONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s1s3s4;s5;s5;s2;s9s11;s10s11;s6;s7;s14;s15s16;s2;s18;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-525.inp" -scrdir="/scratch/" chk=000234497.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 000234497 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 8 11 18 5 8 20 7 8 9 10 7 14 15 12 21 13 22 12 13 23 24 16 25 17 26 17 27 28 19 29 30 31 32 33 1.7475 1.8281 1.3741 1.4641 1.437 1.372 1.0224 1.4175 1.3219 1.4068 1.4114 1.4245 1.3879 1.403 1.3972 1.089 1.3868 1.0965 1.3999 1.4123 1.0849 1.0895 1.3982 1.0886 1.3945 1.0886 1.4056 1.0884 1.0905 1.516 1.1033 1.1033 1.0955 1.0994 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 6 11 5 5 8 7 3 3 9 1 1 7 4 4 6 1 1 3 5 5 12 5 5 13 2 2 12 9 9 11 10 10 11 6 6 16 7 7 17 14 14 17 15 15 16 2 2 2 19 19 29 18 18 18 31 31 32 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 18 8 20 20 8 9 10 10 7 14 14 6 15 15 3 4 4 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 16 25 25 17 26 26 17 27 27 16 28 28 19 29 30 29 30 30 31 32 33 32 33 33 89.5731 118.1411 126.568 115.9292 117.5003 111.594 116.4909 123.1862 120.3227 109.6695 128.664 121.6665 115.5758 124.6378 119.7864 115.8864 113.5876 130.526 120.2806 120.8272 118.8922 119.695 120.922 119.383 125.7754 112.8725 121.3522 118.8353 119.4482 121.7165 119.5141 121.2509 119.235 117.985 121.2566 120.7584 118.2567 119.9948 121.7485 120.874 119.6569 119.4691 121.4313 119.3828 119.1859 103.0152 108.4393 108.4325 112.8339 112.8349 110.8268 111.4697 111.2324 111.23 108.1548 108.1539 106.3922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 18 18 11 11 11 8 8 20 20 5 5 20 20 8 8 7 7 3 3 10 10 3 3 9 9 1 1 14 14 1 1 7 7 4 4 6 6 5 5 21 21 5 5 22 22 2 2 13 13 2 2 12 12 6 6 25 25 7 7 26 26 14 14 27 27 2 2 2 29 29 29 30 30 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 6 6 8 8 11 11 18 18 18 5 5 5 5 8 8 8 8 7 7 8 8 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 7 14 3 4 12 13 19 29 30 9 10 9 10 1 4 1 4 6 15 1 3 12 21 12 21 13 22 13 22 4 15 4 15 16 25 16 25 17 26 17 26 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 27 17 27 16 28 16 28 15 28 15 28 31 32 33 31 32 33 31 32 33 0.0006 179.999 -179.934 -0.0075 -0.0562 179.9534 -179.9598 -60.1636 60.2459 178.5232 -1.6198 -0.879 178.978 -179.6927 0.3959 -0.2989 179.7898 -0.0119 179.9902 0.012 179.925 179.8411 -0.1659 -0.0202 179.9727 -179.8535 0.1626 -0.0018 -179.9857 0.006 -179.996 -179.9925 0.0056 179.9979 -0.0007 -0.0039 179.9975 179.9945 -0.0099 -0.0034 179.9922 0.0291 -179.985 -179.964 0.0219 0.0141 -179.9854 179.9982 -0.0012 179.9935 0.0079 -0.0168 179.9976 179.986 -0.0145 -0.0048 179.9946 0.0002 -179.9985 179.9989 0.0002 -0.0002 179.9992 -179.9957 0.0037 0.0018 -179.9976 -179.9995 0.0011 179.9852 -59.2171 59.1904 63.2692 -175.9331 -57.5257 -63.3062 57.4915 175.899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8711 LenP2D= 27691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.04D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00555 0.00851 0.01147 0.01339 0.01623 0.01736 0.01745 0.01836 0.01878 0.01959 0.01969 0.02009 0.02022 0.02051 0.02055 0.02057 0.02058 0.02080 0.02086 0.02088 0.02105 0.02111 0.02116 0.02148 0.02154 0.02186 0.05451 0.05608 0.05768 0.05813 0.10850 0.13492 0.14634 0.15178 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16028 0.16067 0.16277 0.16624 0.20906 0.22007 0.22114 0.22605 0.22711 0.23178 0.23715 0.24586 0.24738 0.24982 0.25022 0.25830 0.27365 0.28541 0.31134 0.33313 0.33324 0.33527 0.33750 0.34002 0.34258 0.34331 0.34760 0.34889 0.34960 0.34971 0.35007 0.35384 0.35430 0.37169 0.38066 0.40395 0.41273 0.41745 0.42122 0.43359 0.43913 0.44115 0.44420 0.45100 0.45595 0.45899 0.46842 0.48229 0.50524 0.51170 0.54092 0.59900 RFO step: Lambda=-2.42771798D-07. 1 2 0.00082091 0.00000031 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A55 A56 A57 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 3.43821 3.56272 2.65463 2.78775 2.69541 2.59951 1.92965 2.65933 2.49224 2.67798 2.68707 2.71285 2.65574 2.67292 2.66513 2.07490 2.65530 2.06282 2.67857 2.67730 2.06647 2.06797 2.67567 2.06785 2.66563 2.06728 2.68089 2.06947 2.06986 2.88428 2.09777 2.09778 2.08866 2.08482 2.08484 1.50659 2.05306 2.24210 2.01483 2.02626 1.95875 2.05161 2.14915 2.08242 1.92712 2.22876 2.12730 2.02319 2.18104 2.07896 2.04017 2.00913 2.23388 2.11155 2.09423 2.07741 2.08817 2.08106 2.11395 2.17715 2.01973 2.08631 2.08600 2.07817 2.11902 2.11193 2.10345 2.06781 2.06167 2.11933 2.10219 2.08129 2.07944 2.12245 2.10624 2.08318 2.09377 2.11091 2.08585 2.08642 1.86485 1.91047 1.91031 1.94189 1.94150 1.89449 1.92236 1.93073 1.93111 1.89425 1.89408 1.89033 -0.00043 3.14058 -3.14111 0.00053 0.00189 -3.13925 3.13639 -1.04212 1.03228 -3.13947 0.00239 0.00232 -3.13901 -3.13927 0.00227 0.00213 -3.13952 0.00010 -3.14086 -0.00046 3.14118 3.14145 -0.00035 -0.00039 3.14100 3.14155 -0.00041 0.00022 3.14145 0.00031 3.14131 -3.14074 0.00026 -3.14109 0.00035 -0.00014 3.14130 3.14071 -0.00061 -0.00024 -3.14155 0.00010 3.14150 -3.14129 0.00011 0.00024 3.14125 -3.14098 0.00003 -3.14076 0.00103 0.00037 -3.14103 3.14062 -0.00039 -0.00054 -3.14156 0.00000 -3.14159 -3.14144 0.00016 0.00011 -3.14149 3.14141 -0.00018 0.00001 -3.14158 -3.14159 0.00001 -3.14089 -1.04676 1.04814 1.05781 -3.13125 -1.03634 -1.05682 1.03730 3.13221 -0.00014 0.00007 0.00001 0.00002 0.00010 0.00005 -0.00003 0.00003 -0.00003 -0.00006 0.00002 0.00006 0.00008 -0.00001 0.00004 0.00002 0.00002 -0.00002 0.00007 0.00004 0.00000 0.00001 0.00001 0.00002 0.00004 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00017 0.00006 -0.00004 -0.00002 0.00003 -0.00005 0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00004 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00016 -0.00003 0.00007 0.00004 0.00004 0.00000 0.00005 0.00008 0.00000 0.00003 0.00003 0.00004 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00007 0.00017 -0.00010 -0.00007 -0.00003 -0.00007 0.00009 -0.00002 0.00000 0.00006 -0.00007 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00014 0.00015 0.00013 -0.00019 -0.00020 -0.00011 -0.00012 0.00008 0.00010 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00006 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -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 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00039 0.00035 -0.00001 -0.00007 0.00023 0.00004 -0.00006 0.00003 -0.00012 -0.00014 -0.00002 0.00012 0.00010 -0.00001 0.00008 0.00003 0.00002 -0.00004 0.00009 0.00008 -0.00003 0.00000 0.00003 0.00003 0.00006 0.00000 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00005 0.00008 0.00008 0.00006 0.00066 0.00001 -0.00006 0.00005 0.00014 -0.00010 -0.00002 0.00012 0.00008 -0.00002 -0.00007 -0.00010 0.00004 0.00006 -0.00017 -0.00018 0.00035 -0.00012 0.00003 0.00009 0.00003 0.00019 -0.00022 0.00023 -0.00020 -0.00003 0.00007 -0.00007 0.00000 -0.00007 0.00013 -0.00005 0.00003 -0.00002 -0.00001 -0.00006 0.00012 -0.00005 -0.00003 0.00010 -0.00007 0.00007 -0.00003 -0.00004 -0.00008 0.00011 0.00009 -0.00010 -0.00005 0.00004 0.00015 0.00000 0.00000 0.00001 0.00001 -0.00017 0.00008 0.00004 -0.00007 -0.00004 0.00031 0.00034 -0.00037 -0.00047 -0.00031 0.00082 0.00092 0.00048 0.00057 -0.00066 -0.00069 -0.00031 -0.00035 0.00008 0.00000 -0.00002 0.00002 0.00015 0.00022 0.00005 0.00013 -0.00009 -0.00022 0.00001 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-0.00004 -0.00002 -0.00006 0.00011 -0.00005 -0.00002 0.00010 -0.00008 0.00005 -0.00001 -0.00004 -0.00010 0.00007 0.00006 -0.00007 -0.00002 0.00005 0.00014 0.00000 -0.00001 0.00001 0.00002 -0.00016 0.00009 0.00005 -0.00007 -0.00006 0.00030 0.00031 -0.00023 -0.00033 -0.00018 0.00063 0.00072 0.00037 0.00045 -0.00058 -0.00060 -0.00032 -0.00033 0.00007 -0.00001 0.00001 0.00002 0.00012 0.00018 0.00004 0.00010 -0.00008 -0.00016 0.00001 -0.00008 -0.00012 -0.00004 -0.00007 0.00001 0.00006 0.00004 0.00001 -0.00001 0.00008 0.00007 -0.00001 -0.00002 -0.00005 0.00008 -0.00011 0.00002 -0.00006 -0.00005 0.00003 0.00004 0.00001 -0.00012 0.00000 -0.00013 0.00004 0.00004 0.00006 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00011 0.00001 0.00011 -0.00010 0.00000 0.00010 -0.00011 3.43769 3.56291 2.65460 2.78775 2.69567 2.59960 1.92959 2.65941 2.49220 2.67784 2.68709 2.71300 2.65588 2.67290 2.66523 2.07493 2.65533 2.06276 2.67867 2.67741 2.06646 2.06798 2.67569 2.06790 2.66570 2.06728 2.68093 2.06949 2.06991 2.88428 2.09777 2.09777 2.08861 2.08491 2.08493 1.50670 2.05365 2.24227 2.01466 2.02625 1.95886 2.05144 2.14922 2.08252 1.92721 2.22881 2.12717 2.02306 2.18106 2.07907 2.04002 2.00896 2.23421 2.11144 2.09426 2.07749 2.08820 2.08124 2.11374 2.17736 2.01958 2.08625 2.08609 2.07809 2.11900 2.11187 2.10358 2.06773 2.06173 2.11929 2.10217 2.08123 2.07955 2.12241 2.10622 2.08328 2.09369 2.11096 2.08584 2.08638 1.86476 1.91054 1.91037 1.94183 1.94148 1.89455 1.92250 1.93073 1.93110 1.89426 1.89410 1.89017 -0.00034 3.14063 -3.14118 0.00047 0.00219 -3.13894 3.13616 -1.04244 1.03209 -3.13884 0.00310 0.00269 -3.13855 -3.13985 0.00168 0.00181 -3.13985 0.00017 -3.14087 -0.00046 3.14120 3.14158 -0.00016 -0.00035 3.14110 3.14147 -0.00058 0.00023 3.14137 0.00019 3.14127 -3.14082 0.00026 -3.14103 0.00039 -0.00013 3.14129 3.14078 -0.00053 -0.00025 -3.14156 0.00005 3.14158 -3.14140 0.00013 0.00019 3.14120 -3.14094 0.00007 -3.14075 0.00091 0.00036 -3.14116 3.14067 -0.00036 -0.00049 -3.14151 -0.00001 3.14159 -3.14143 0.00017 0.00011 -3.14148 3.14142 -0.00017 0.00002 -3.14157 -3.14158 0.00001 -3.14089 -1.04666 1.04803 1.05782 -3.13114 -1.03644 -1.05682 1.03740 3.13210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000028 0.003197 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.455983e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 6 8 11 18 5 8 20 7 8 9 10 7 14 15 12 21 13 22 12 13 23 24 16 25 17 26 17 27 28 19 29 30 31 32 33 1.8194 1.8853 1.4048 1.4752 1.4263 1.3756 1.0211 1.4073 1.3188 1.4171 1.4219 1.4356 1.4054 1.4144 1.4103 1.098 1.4051 1.0916 1.4174 1.4168 1.0935 1.0943 1.4159 1.0943 1.4106 1.094 1.4187 1.0951 1.0953 1.5263 1.1101 1.1101 1.1053 1.1032 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A55 A56 A57 6 11 5 5 8 7 3 3 9 1 1 7 4 4 6 1 1 3 5 5 12 5 5 13 2 2 12 9 9 11 10 10 11 6 6 16 7 7 17 14 14 17 15 15 16 2 2 2 19 19 29 18 18 18 31 31 32 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 18 8 20 20 8 9 10 10 7 14 14 6 15 15 3 4 4 12 21 21 13 22 22 12 13 13 11 23 23 11 24 24 16 25 25 17 26 26 17 27 27 16 28 28 19 29 30 29 30 30 31 32 33 32 33 33 86.3211 117.6315 128.4626 115.441 116.0964 112.2282 117.5488 123.1372 119.314 110.4158 127.6987 121.8856 115.92 124.9643 119.1158 116.8932 115.1149 127.9919 120.9826 119.9903 119.027 119.6434 119.236 121.1206 124.7414 115.7218 119.5368 119.5188 119.0703 121.4109 121.0044 120.5186 118.477 118.1248 121.4285 120.4467 119.249 119.1433 121.6077 120.6788 119.3572 119.964 120.9461 119.5106 119.5433 106.8483 109.462 109.4526 111.2624 111.2398 108.5466 110.1431 110.6227 110.6443 108.5323 108.5228 108.3077 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 18 18 11 11 11 8 8 20 20 5 5 20 20 8 8 7 7 3 3 10 10 3 3 9 9 1 1 14 14 1 1 7 7 4 4 6 6 5 5 21 21 5 5 22 22 2 2 13 13 2 2 12 12 6 6 25 25 7 7 26 26 14 14 27 27 2 2 2 29 29 29 30 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 6 6 8 8 11 11 18 18 18 5 5 5 5 8 8 8 8 7 7 8 8 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 7 14 3 4 12 13 19 29 30 9 10 9 10 1 4 1 4 6 15 1 3 12 21 12 21 13 22 13 22 4 15 4 15 16 25 16 25 17 26 17 26 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 17 27 17 27 16 28 16 28 15 28 15 28 31 32 33 31 32 33 31 32 -0.0248 179.9418 -179.9722 0.0305 0.1081 -179.866 179.7018 -59.709 59.145 -179.8783 0.1368 0.1331 -179.8519 -179.8669 0.1301 0.1218 -179.8813 0.0059 -179.9579 -0.0265 179.9765 179.9921 -0.0198 -0.0224 179.9658 179.9973 -0.0236 0.0126 179.9917 0.0175 179.9836 -179.9513 0.0147 -179.971 0.0201 -0.0079 179.9833 179.9492 -0.0347 -0.0136 -179.9975 0.0055 179.9947 -179.9828 0.0064 0.014 179.9805 -179.9646 0.0018 -179.9521 0.0589 0.0211 -179.9679 179.9445 -0.0226 -0.031 -179.9981 0.0002 180.0004 -179.9911 0.0091 0.0062 -179.9939 179.9897 -0.0104 0.0006 -179.9992 -179.9996 0.0006 -179.9595 -59.9751 60.0542 60.6082 -179.4074 -59.3781 -60.5515 59.4329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:19,18,17,16,15,14,9,10,12,13,5,11,7,6,8,3,4,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33SONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s1s3s4;s5;s5;s2;s9s11;s10s11;s6;s7;s14;s15s16;s2;s18;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.244191 0.000000 2.722940 5.586207 0.000000 2.650160 6.594642 2.446732 0.000000 4.122047 4.149527 1.436973 3.090640 0.000000 1.747493 8.892706 3.836495 2.404561 5.018933 0.000000 2.599751 7.985135 3.613042 1.417494 4.469559 1.424502 0.000000 1.828130 6.514047 1.371969 1.321865 2.509246 2.519560 2.266228 0.000000 5.096486 3.707746 2.418103 4.472952 1.406754 6.236347 5.824021 3.725348 0.000000 4.841548 3.609697 2.505399 2.987635 1.411360 5.297050 4.388618 3.028094 2.444517 0.000000 6.890987 1.374086 4.216883 5.384555 2.781734 7.616097 6.795737 5.189649 2.408016 2.418181 0.000000 6.429981 2.469164 3.713280 5.463173 2.431751 7.446328 6.867597 4.929731 1.397229 2.823864 1.399866 0.000000 6.216639 2.321907 3.757359 4.314656 2.419592 6.664583 5.685074 4.411261 2.808610 1.386818 1.412295 2.451832 0.000000 2.830318 10.256330 5.202436 3.700918 6.406624 1.387945 2.455908 3.904338 7.611922 6.651383 8.992591 8.833072 8.005634 0.000000 3.942058 8.660974 4.898357 2.497669 5.561162 2.446053 1.402977 3.602532 6.957374 5.186661 7.591736 7.868827 6.340980 2.850324 0.000000 4.072934 10.770605 6.141906 4.204894 7.188379 2.387992 2.791943 4.778832 8.489770 7.179900 9.587472 9.611844 8.462145 1.398178 2.442288 0.000000 4.501076 10.051446 6.012184 3.736891 6.827420 2.770825 2.401134 4.655283 8.203049 6.552636 8.965365 9.184458 7.730438 2.438791 1.394503 1.405627 0.000000 9.204926 1.464083 6.487395 7.819440 5.090552 10.030904 9.230470 7.570521 4.282261 4.848264 2.435023 2.887165 3.681092 11.412248 9.998327 12.022268 11.379807 0.000000 10.526948 2.332671 7.834032 8.925293 6.408002 11.223473 10.311112 8.826359 5.733858 5.941995 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74103 1.22736 0.97771 1.00672 1.08266 0.83981 1.79062 1.79824 1.80857 0.21136 0.21026 0.20919 0.60836 0.70559 0.83065 0.30591 0.52515 0.89059 1.13230 0.85935 0.94404 0.90071 0.96998 1.16839 1.30932 0.13451 0.36568 0.46858 1.15905 0.83124 0.81580 0.74285 0.95695 0.98503 1.19577 0.07644 0.16222 0.46724 1.15966 0.83038 0.87467 0.75214 0.99711 1.01520 0.93665 0.13223 0.07825 0.31398 1.17435 0.81409 0.76178 0.30857 0.81917 0.92944 0.83798 -0.09859 -0.22095 0.20132 1.17429 0.81387 0.74469 0.63796 0.94761 0.85039 0.84583 0.01827 0.02457 0.28280 1.17438 0.81393 0.77090 0.29543 0.83320 0.93871 0.82039 0.02197 -0.24219 0.20334 1.17441 0.81414 0.77098 0.44737 0.85514 0.87009 0.83533 0.07269 0.13345 0.23578 1.17430 0.81406 0.74401 0.56322 0.91675 0.92914 0.79821 0.10707 0.17077 0.26179 1.17432 0.81405 0.75199 0.53760 0.96575 0.91056 0.76489 0.07816 0.06863 0.23333 1.17440 0.81402 0.77733 0.27451 0.81474 0.92674 0.81914 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-7.2300 -1.0926 -0.1263 -101.3634 -35.9353 -18.4419 -2.9295 0.9621 -2.1033 -24.0089 -14.7275 -5.8106 -1.8174 -9427.9747 -1155.3666 -162.9496 -255.8536 92.0964 -214.4083 15.7999 162.8923 18.0428 -1988.2096 -2012.0606 -257.4358 4.7706 52.9565 -29.5486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:19,18,17,16,15,14,9,10,12,13,5,11,7,6,8,3,4,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33SONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s1s3s4;s5;s5;s2;s9s11;s10s11;s6;s7;s14;s15s16;s2;s18;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.406094 0.000000 2.791568 5.665688 0.000000 2.721099 6.683360 2.421791 0.000000 4.187733 4.239685 1.426348 3.075584 0.000000 1.819421 9.003341 3.869460 2.409856 5.042768 0.000000 2.682054 8.055455 3.602177 1.407257 4.452741 1.435579 0.000000 1.885311 6.627063 1.375602 1.318838 2.523411 2.534659 2.263604 0.000000 5.168595 3.762553 2.431551 4.470173 1.417125 6.281950 5.823578 3.751513 0.000000 4.930851 3.696535 2.504749 2.988351 1.421938 5.319997 4.371938 3.061383 2.450160 0.000000 7.014963 1.404772 4.263271 5.423499 2.838277 7.685317 6.819333 5.261666 2.442960 2.456109 0.000000 6.519563 2.500390 3.738336 5.475687 2.460681 7.500730 6.875206 4.972690 1.410328 2.839472 1.417437 0.000000 6.321841 2.389174 3.771669 4.338159 2.443909 6.705521 5.687421 4.461874 2.810766 1.405122 1.416769 2.448746 0.000000 2.900431 10.377668 5.257650 3.721263 6.448125 1.405358 2.483405 3.937381 7.678911 6.684555 9.073965 8.905906 8.055127 0.000000 4.032099 8.712185 4.889714 2.502477 5.541076 2.457148 1.414446 3.611783 6.951148 5.156692 7.595740 7.864829 6.325391 2.866472 0.000000 4.168185 10.874033 6.193377 4.234409 7.223206 2.419879 2.831269 4.820821 8.547748 7.200329 9.650201 9.671375 8.495426 1.415902 2.461803 0.000000 4.607556 10.121505 6.038875 3.761950 6.837036 2.802283 2.437242 4.689604 8.230179 6.545875 8.992856 9.210310 7.733898 2.463159 1.410589 1.418663 0.000000 9.329435 1.475212 6.539316 7.885771 5.154647 10.120747 9.283175 7.654328 4.309685 4.918667 2.464116 2.900200 3.739568 11.516421 10.039660 12.114183 11.442141 0.000000 10.726894 2.410607 7.950026 9.093229 6.539194 11.401930 10.465839 8.992356 5.800532 6.105486 3.730825 4.398382 4.790238 12.781679 11.097382 13.282785 12.507904 1.526293 0.000000 2.784531 6.157423 1.021128 3.283156 2.080512 4.247115 4.290129 2.042244 2.542511 3.383138 4.761997 3.950490 4.524364 5.561177 5.653727 6.654946 6.689936 6.844158 8.318798 0.000000 5.089609 4.659809 2.644316 4.978897 2.183884 6.457357 6.236955 4.017599 1.097987 3.447711 3.433500 2.167338 3.908735 7.813923 7.479844 8.821965 8.673845 4.960204 6.484425 2.306245 0.000000 4.635616 4.568495 2.745461 2.253234 2.174784 4.662533 3.537447 2.772401 3.435827 1.091596 3.450016 3.931008 2.179780 5.961069 4.156412 6.324584 5.561487 5.883804 6.969095 3.748192 4.345540 0.000000 7.319984 2.796649 4.595320 6.503399 3.441957 8.433757 7.891893 5.899399 2.164146 3.932802 2.195583 1.093531 3.450321 9.834317 8.924058 10.662334 10.254826 2.600214 4.115967 4.620074 2.474427 5.024252 0.000000 7.044395 2.566251 4.673620 4.777660 3.441467 7.187358 6.021504 5.159358 3.904925 2.175686 2.164084 3.431344 1.094323 8.473764 6.429000 8.744904 7.832468 4.038057 4.779269 5.504273 5.002846 2.525035 4.346474 0.000000 3.129689 11.148161 5.785688 4.595079 7.081387 2.185449 3.479965 4.563668 8.213871 7.483056 9.807265 9.509418 8.876849 1.094261 3.960714 2.184588 3.455365 12.216813 13.535203 5.911460 8.212988 6.847962 10.377723 9.372710 0.000000 4.846957 8.237796 5.163873 2.760744 5.541928 3.447078 2.168986 4.041107 6.954881 4.885449 7.239054 7.699613 5.888521 3.960348 1.093958 3.460987 2.191805 9.627703 10.575250 6.043443 7.622130 3.810831 8.785209 5.820257 5.054606 0.000000 5.067033 11.964897 7.247080 5.329349 8.307445 3.413618 3.926337 5.880513 9.620390 8.294434 10.745006 10.759213 9.584040 2.173569 3.449743 1.095116 2.182612 13.209036 14.372817 7.659555 9.861813 7.410203 11.743587 9.812196 2.507311 4.363402 0.000000 5.701770 10.738589 7.015926 4.663779 7.711705 3.897542 3.429365 5.692630 9.121389 7.276629 9.688620 10.022438 8.370917 3.449699 2.170630 2.178242 1.095325 12.107625 13.090478 7.716188 9.630224 6.238833 11.087408 8.343067 4.352740 2.523564 2.505714 0.000000 9.254996 2.121275 6.485906 7.997099 5.163911 10.150052 9.395476 7.660274 4.191178 5.109731 2.750143 2.843662 4.071666 11.548347 10.225713 12.213764 11.612228 1.110093 2.188775 6.695018 4.710339 6.114210 2.355395 4.505392 12.199777 9.879745 13.305737 12.321066 0.000000 9.247180 2.121157 6.478010 7.988373 5.156597 10.141465 9.386628 7.651991 4.183653 5.103872 2.745979 2.837133 4.067577 11.539512 10.216534 12.204523 11.602861 1.110095 2.188492 6.687336 4.702600 6.108485 2.349500 4.502934 12.191130 9.870547 13.296379 12.311546 1.802374 0.000000 11.497918 3.383804 8.706885 10.016725 7.325567 12.279659 11.405080 9.823181 6.436551 7.033187 4.599356 5.028893 5.770641 13.671630 12.095471 14.232253 13.504400 2.170957 1.105269 8.978776 6.986543 7.947360 4.526184 5.843895 14.384387 11.610327 15.325591 14.117588 2.535146 2.534443 0.000000 10.944570 2.662269 8.205059 9.181633 6.792191 11.520333 10.525038 9.173797 6.176966 6.232272 3.998121 4.818308 4.886381 12.880156 11.077370 13.313914 12.482320 2.175516 1.103240 8.639549 6.925070 7.018461 4.660961 4.731057 13.669558 10.500971 14.395477 13.016056 3.105345 2.533517 1.792733 0.000000 10.952160 2.663251 8.212232 9.190314 6.798685 11.528966 10.534040 9.181723 6.182835 6.238133 4.001892 4.822859 4.890862 12.889161 11.086984 13.323515 12.492180 2.175796 1.103251 8.646352 6.930987 7.024565 4.664401 4.734543 13.678334 10.510778 14.405256 13.026229 2.533841 3.105352 1.792635 1.788565 0.000000 1.1461696 0.1180173 0.1071474 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8669 LenP2D= 27514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1161.31858372006 -1161.15184384127 0.166739878790 -1161.52267074836 -0.370826907094 -1161.60036652357 -0.077695775214 -1161.68176151546 -0.081394991884 -1161.68923967715 -0.007478161690 -1161.69032338809 -0.001083710938 -1161.69042369211 -0.000100304019 -1161.69044175873 -0.000018066620 -1161.69052629097 -0.000084532241 -1161.69052504305 0.000001247914 -1161.69052683584 -0.000001792789 -1161.69052680697 0.000000028868 -1161.69052686507 -0.000000058094 -1161.69052686721 -0.000000002142 -1161.69052686739 -0.000000000185 -1161.69052686743 -0.000000000038 -1161.69052686744 -0.000000000005 -1161.69052687 18 1.157577254407e+03 -5.481673268802e+03 1.783256548983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75450852e-01 9.39729938e-01 7.62246301e-03 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001635485 0.042014815 -0.001323446 -0.011008452 -0.006673375 0.000508382 -0.009030954 -0.011169646 0.000789242 -0.001342163 -0.004543306 0.000051232 0.014133430 0.013195842 -0.000877769 -0.001924577 -0.013921984 0.000524972 -0.017222788 -0.003049340 0.000572027 0.003920443 -0.003896203 -0.000103442 0.002564951 0.001323046 -0.000182796 0.015620698 -0.009589487 -0.000490089 0.006515457 -0.012199554 -0.000066209 -0.004179955 0.003447157 0.000072111 -0.002993633 0.003911285 0.000092806 0.008169089 0.008703585 -0.000476410 -0.006138222 -0.003047282 0.000251659 0.009822744 -0.002705557 -0.000166240 0.007409119 -0.010482342 0.000139757 0.002923557 -0.009945594 -0.000018554 -0.008335918 -0.001755565 0.000367705 0.000891246 -0.002029674 0.000072296 0.001956485 0.005439786 -0.000125062 -0.000104812 0.005463239 0.000056174 -0.004879544 0.003162059 0.000145026 -0.001349228 -0.002162174 0.000062547 0.002598989 0.003116431 -0.000169613 -0.002337378 -0.002280002 0.000137385 0.004652183 0.000194727 -0.000121550 0.001701735 -0.003033803 0.000058785 -0.003470182 0.004183252 0.001443296 -0.003610422 0.004104552 -0.001280897 -0.005995029 0.002906007 0.000185418 0.001191841 0.000586418 -0.003771380 0.001486778 0.000732688 0.003642639 0.042014815 0.006824948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.69987111970 -1161.69988363010 -0.000012510403 -1161.69988213443 0.000001495666 -1161.69988394426 -0.000001809829 -1161.69988398646 -0.000000042194 -1161.69988399142 -0.000000004967 -1161.69988399245 -0.000000001032 -1161.69988399247 -0.000000000015 -1161.69988399251 -0.000000000037 -1161.69988399 9 1.156842297335e+03 -5.450946401326e+03 1.768311639986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115232 -18.787612 -14.056796 -14.000871 -10.005898 -9.961295 -9.957173 -9.954976 -9.944249 -9.941685 -9.915873 -9.915448 -9.911536 -9.907609 -9.906654 -9.906276 -9.903014 -9.901349 -9.894349 -7.716548 -5.738644 -5.734911 -5.726827 -0.963493 -0.915720 -0.863321 -0.777948 -0.770792 -0.727697 -0.708210 -0.683033 -0.678772 -0.671072 -0.646450 -0.595463 -0.571396 -0.564422 -0.543459 -0.538842 -0.517019 -0.495299 -0.476665 -0.470132 -0.435462 -0.430020 -0.425027 -0.415863 -0.400700 -0.395021 -0.390164 -0.385870 -0.379354 -0.364465 -0.356374 -0.353474 -0.351491 -0.340608 -0.340160 -0.323558 -0.316414 -0.316251 -0.301860 -0.290511 -0.279489 -0.265903 -0.255789 -0.229729 -0.229658 -0.209732 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11523 -18.78761 -14.05680 -14.00087 -10.00590 -9.96130 -9.95717 -9.95498 -9.94425 -9.94168 -9.91587 -9.91545 -9.91154 -9.90761 -9.90665 -9.90628 -9.90301 -9.90135 -9.89435 -7.71655 -5.73864 -5.73491 -5.72683 -0.96349 -0.91572 -0.86332 -0.77795 -0.77079 -0.72770 -0.70821 -0.68303 -0.67877 -0.67107 -0.64645 -0.59546 -0.57140 -0.56442 -0.54346 -0.53884 -0.51702 -0.49530 -0.47667 -0.47013 -0.43546 -0.43002 -0.42503 -0.41586 -0.40070 -0.39502 -0.39016 -0.38587 -0.37935 -0.36446 -0.35637 -0.35347 -0.35149 -0.34061 -0.34016 -0.32356 -0.31641 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74107 1.22730 0.97851 1.00648 1.08616 0.85652 1.78995 1.79626 1.80889 0.21180 0.21091 0.20945 0.59428 0.67504 0.83024 0.34467 0.53187 0.91184 1.13234 0.85934 0.94509 0.90940 0.95640 1.15978 1.31089 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256.23829999999987 AuxInfo=1/0/N:19,18,17,16,15,14,9,10,12,13,5,11,7,6,8,3,4,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33SONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s1s3s4;s5;s5;s2;s9s11;s10s11;s6;s7;s14;s15s16;s2;s18;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000234497 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23829999999987 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,9,10,12,13,5,11,7,6,8,3,4,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33SONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s1s3s4;s5;s5;s2;s9s11;s10s11;s6;s7;s14;s15s16;s2;s18;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1031.inp" -scrdir="/scratch/" chk=000234497-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 000234497 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000051 0.023520 0.005859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.0925495403 226 524 226 71 71 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:19,18,17,16,15,14,9,10,12,13,5,11,7,6,8,3,4,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33SONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s1s3s4;s5;s5;s2;s9s11;s10s11;s6;s7;s14;s15s16;s2;s18;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.406095 0.000000 2.791568 5.665688 0.000000 2.721100 6.683359 2.421791 0.000000 4.187733 4.239684 1.426348 3.075584 0.000000 1.819421 9.003341 3.869459 2.409856 5.042768 0.000000 2.682054 8.055455 3.602177 1.407257 4.452741 1.435578 0.000000 1.885311 6.627063 1.375602 1.318838 2.523411 2.534658 2.263603 0.000000 5.168596 3.762552 2.431552 4.470173 1.417125 6.281950 5.823578 3.751514 0.000000 4.930851 3.696536 2.504748 2.988350 1.421937 5.319996 4.371937 3.061383 2.450159 0.000000 7.014964 1.404772 4.263271 5.423499 2.838277 7.685317 6.819333 5.261667 2.442960 2.456110 0.000000 6.519564 2.500389 3.738337 5.475687 2.460681 7.500730 6.875206 4.972691 1.410328 2.839472 1.417437 0.000000 6.321841 2.389174 3.771669 4.338158 2.443909 6.705520 5.687420 4.461874 2.810765 1.405122 1.416769 2.448746 0.000000 2.900431 10.377668 5.257649 3.721263 6.448125 1.405358 2.483405 3.937380 7.678911 6.684554 9.073965 8.905906 8.055127 0.000000 4.032100 8.712186 4.889714 2.502478 5.541077 2.457148 1.414447 3.611783 6.951149 5.156692 7.595741 7.864830 6.325391 2.866472 0.000000 4.168185 10.874034 6.193377 4.234409 7.223207 2.419879 2.831269 4.820821 8.547749 7.200329 9.650202 9.671375 8.495426 1.415902 2.461803 0.000000 4.607556 10.121505 6.038874 3.761950 6.837035 2.802283 2.437242 4.689604 8.230179 6.545874 8.992856 9.210310 7.733898 2.463158 1.410588 1.418664 0.000000 9.329436 1.475212 6.539317 7.885771 5.154648 10.120747 9.283175 7.654329 4.309685 4.918668 2.464116 2.900200 3.739569 11.516422 10.039661 12.114183 11.442142 0.000000 10.726895 2.410607 7.950026 9.093229 6.539194 11.401930 10.465839 8.992357 5.800532 6.105487 3.730825 4.398381 4.790239 12.781679 11.097382 13.282786 12.507904 1.526292 0.000000 2.784531 6.157423 1.021129 3.283156 2.080512 4.247114 4.290129 2.042244 2.542512 3.383138 4.761998 3.950491 4.524364 5.561176 5.653728 6.654946 6.689936 6.844159 8.318799 0.000000 5.089610 4.659809 2.644317 4.978897 2.183884 6.457357 6.236955 4.017599 1.097988 3.447711 3.433500 2.167338 3.908735 7.813923 7.479845 8.821965 8.673845 4.960204 6.484425 2.306246 0.000000 4.635617 4.568495 2.745461 2.253234 2.174784 4.662533 3.537447 2.772401 3.435828 1.091595 3.450017 3.931009 2.179779 5.961069 4.156412 6.324585 5.561487 5.883804 6.969096 3.748192 4.345540 0.000000 7.319985 2.796648 4.595320 6.503398 3.441957 8.433756 7.891893 5.899399 2.164145 3.932802 2.195583 1.093531 3.450321 9.834317 8.924059 10.662334 10.254826 2.600215 4.115967 4.620075 2.474427 5.024252 0.000000 7.044396 2.566251 4.673620 4.777660 3.441467 7.187357 6.021504 5.159358 3.904925 2.175687 2.164084 3.431345 1.094324 8.473764 6.429001 8.744904 7.832468 4.038057 4.779270 5.504274 5.002847 2.525034 4.346474 0.000000 3.129688 11.148161 5.785687 4.595079 7.081387 2.185450 3.479965 4.563667 8.213871 7.483055 9.807265 9.509419 8.876849 1.094261 3.960715 2.184588 3.455365 12.216813 13.535203 5.911459 8.212988 6.847962 10.377723 9.372710 0.000000 4.846957 8.237797 5.163873 2.760744 5.541928 3.447078 2.168987 4.041108 6.954882 4.885449 7.239055 7.699614 5.888521 3.960348 1.093958 3.460987 2.191805 9.627703 10.575251 6.043443 7.622131 3.810831 8.785210 5.820257 5.054606 0.000000 5.067033 11.964898 7.247081 5.329350 8.307446 3.413618 3.926338 5.880513 9.620391 8.294434 10.745007 10.759214 9.584040 2.173570 3.449743 1.095116 2.182612 13.209037 14.372818 7.659555 9.861814 7.410203 11.743588 9.812196 2.507312 4.363403 0.000000 5.701770 10.738589 7.015926 4.663779 7.711705 3.897542 3.429366 5.692630 9.121390 7.276629 9.688621 10.022439 8.370917 3.449698 2.170630 2.178242 1.095325 12.107626 13.090478 7.716188 9.630224 6.238833 11.087409 8.343067 4.352740 2.523565 2.505714 0.000000 9.254997 2.121275 6.485907 7.997099 5.163912 10.150052 9.395476 7.660275 4.191177 5.109732 2.750143 2.843662 4.071667 11.548347 10.225714 12.213765 11.612228 1.110093 2.188775 6.695019 4.710338 6.114211 2.355396 4.505393 12.199778 9.879746 13.305738 12.321067 0.000000 9.247181 2.121157 6.478011 7.988373 5.156597 10.141465 9.386628 7.651991 4.183653 5.103872 2.745979 2.837133 4.067577 11.539512 10.216535 12.204523 11.602861 1.110095 2.188491 6.687336 4.702600 6.108485 2.349500 4.502934 12.191130 9.870548 13.296380 12.311546 1.802374 0.000000 11.497918 3.383804 8.706884 10.016724 7.325567 12.279659 11.405079 9.823182 6.436550 7.033187 4.599355 5.028893 5.770641 13.671630 12.095471 14.232253 13.504400 2.170956 1.105269 8.978776 6.986542 7.947360 4.526184 5.843895 14.384386 11.610327 15.325591 14.117588 2.535146 2.534443 0.000000 10.944571 2.662269 8.205059 9.181633 6.792191 11.520333 10.525038 9.173798 6.176965 6.232272 3.998121 4.818307 4.886381 12.880156 11.077370 13.313914 12.482320 2.175516 1.103240 8.639549 6.925070 7.018461 4.660961 4.731057 13.669558 10.500971 14.395478 13.016057 3.105345 2.533516 1.792733 0.000000 10.952161 2.663251 8.212232 9.190314 6.798685 11.528966 10.534040 9.181724 6.182835 6.238134 4.001891 4.822859 4.890863 12.889161 11.086985 13.323515 12.492181 2.175796 1.103250 8.646352 6.930986 7.024565 4.664401 4.734544 13.678334 10.510779 14.405257 13.026230 2.533841 3.105352 1.792634 1.788564 0.000000 C15H14N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:19,18,17,16,15,14,9,10,12,13,5,11,7,6,8,3,4,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33SONN2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s1;s4s6;s1s3s4;s5;s5;s2;s9s11;s10s11;s6;s7;s14;s15s16;s2;s18;s3;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1461696 0.1180172 0.1071474 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= 10731 NPrTT= 54396 LenC2= 8669 LenP2D= 27514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.15D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1161.34217220935 -1161.11480240996 0.227369799396 -1161.52653690111 -0.411734491149 -1161.61858339736 -0.092046496250 -1161.68926845479 -0.070685057430 -1161.69827450109 -0.009006046303 -1161.69956519310 -0.001290692014 -1161.69966634558 -0.000101152473 -1161.69969141789 -0.000025072308 -1161.69969387724 -0.000002459356 -1161.69990043625 -0.000206559010 -1161.69990030921 0.000000127039 -1161.69990062533 -0.000000316114 -1161.69990075977 -0.000000134442 -1161.69990079652 -0.000000036751 -1161.69990079746 -0.000000000945 -1161.69990079754 -0.000000000072 -1161.69990079753 0.000000000007 -1161.69990079753 0.000000000003 -1161.69990080 19 1.156842235626e+03 -5.450946200261e+03 1.768311514297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858155. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 9.14D+02 2.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.66D+02 3.17D+00. 99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.44D+00 1.75D-01. 99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.12D-03 4.76D-03. 80 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.96D-07 4.86D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.70D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.27D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.598 17.553 201.819 0.033 -0.069 83.088 635.586 29.943 470.625 0.103 -0.270 125.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1933.500S 2017-12-18T14:19:18.000+01:00 -88.11524 -18.78761 -14.05680 -14.00087 -10.00591 -9.96129 -9.95717 -9.95498 -9.94425 -9.94169 -9.91587 -9.91545 -9.91153 -9.90761 -9.90665 -9.90627 -9.90301 -9.90135 -9.89435 -7.71655 -5.73865 -5.73492 -5.72683 -0.96349 -0.91572 -0.86332 -0.77794 -0.77079 -0.72770 -0.70821 -0.68303 -0.67877 -0.67107 -0.64645 -0.59546 -0.57140 -0.56442 -0.54346 -0.53884 -0.51702 -0.49530 -0.47667 -0.47013 -0.43546 -0.43002 -0.42503 -0.41586 -0.40070 -0.39503 -0.39016 -0.38587 -0.37935 -0.36446 -0.35637 -0.35348 -0.35149 -0.34061 -0.34016 -0.32356 -0.31641 -0.31625 -0.30186 -0.29051 -0.27949 -0.26591 -0.25579 -0.22973 -0.22966 -0.20973 -0.20791 -0.17073 -0.05641 -0.04126 -0.03726 -0.03662 -0.01652 0.01436 0.03016 0.05193 0.06322 0.08349 0.08980 0.10633 0.10759 0.10826 0.11732 0.13339 0.14258 0.14381 0.14915 0.15392 0.16039 0.16115 0.16772 0.17215 0.17967 0.18253 0.18450 0.19791 0.21224 0.22274 0.22416 0.23083 0.25554 0.25995 0.26440 0.26698 0.26850 0.27411 0.28377 0.28484 0.28959 0.29449 0.30639 0.30988 0.31837 0.33076 0.33176 0.33502 0.34235 0.34510 0.35173 0.35341 0.36045 0.36132 0.37311 0.38072 0.38257 0.39328 0.39417 0.39636 0.40574 0.40833 0.41357 0.41997 0.42082 0.42827 0.43298 0.44075 0.44160 0.46083 0.46253 0.48529 0.48913 0.49936 0.50427 0.51755 0.53783 0.57515 0.58971 0.59271 0.60140 0.60333 0.61384 0.61968 0.62559 0.63555 0.64346 0.64673 0.66094 0.66589 0.70319 0.71991 0.73431 0.78785 0.81333 0.81604 0.83004 0.86209 0.87023 0.87958 0.91157 0.92243 0.92388 0.92920 0.93524 0.95390 0.97763 0.98591 0.99713 1.00661 1.03660 1.03746 1.06392 1.06753 1.07685 1.08487 1.08762 1.12811 1.13628 1.15604 1.18268 1.20120 1.23040 1.27434 1.27908 1.32457 1.39022 1.42780 1.45867 1.47028 1.52630 1.80395 5.09212 5.11978 5.21234 7.49110 22.27467 22.32482 22.45533 22.49873 22.53657 22.54406 22.57308 22.57561 22.62578 22.62626 22.64377 22.66572 22.70952 22.77206 22.77701 31.48930 31.56078 41.56831 191.76269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.188849 -0.265011 -0.378137 -0.085528 0.458125 -0.320242 0.397095 -0.204546 -0.472919 -0.306649 0.344248 -0.330529 -0.383526 -0.279818 -0.353240 -0.247974 -0.211225 -0.244005 -0.685064 0.316812 0.218405 0.315072 0.245722 0.249143 0.242506 0.252287 0.228330 0.228316 0.206016 0.205866 0.206261 0.232681 0.232680 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C C C C C C C C C C C 0.188849 -0.265011 -0.061325 -0.085528 0.458125 -0.320242 0.397095 -0.204546 -0.254514 0.008424 0.344248 -0.084807 -0.134384 -0.037312 -0.100953 -0.019644 0.017090 0.167877 -0.013443 0.00000 -7.87718068e-01 -9.58949963e-01 4.64124453e-03 3.89598353e+02 1.75533660e+01 2.01818759e+02 3.29428148e-02 -6.90798302e-02 8.30875151e+01 -2.6243 -0.0018 -0.0010 0.0006 3.4702 3.7731 28.2951 42.1934 60.2762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2521 42.1875 60.2756 63.2196 115.9435 118.9225 133.4298 175.2411 187.1629 193.7546 242.2878 250.5538 306.2478 349.9191 360.1672 363.2214 415.8564 416.3550 430.9895 482.2223 503.5434 511.6360 539.3110 553.4346 557.0906 582.8062 617.6595 630.4398 674.5317 719.8451 727.9174 736.9831 754.7170 759.6677 795.2610 822.1133 832.4609 852.4677 857.7409 887.5088 903.0647 916.7173 937.2122 977.6092 989.2857 999.5422 1015.7537 1035.5031 1038.6360 1099.2240 1116.1019 1122.1805 1127.5380 1136.5705 1168.7794 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