Gaussian 09 GINC-KIMIK2073 CBGUSER 000251361 EM64L-G09RevD.01 9-Feb-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 262.2642999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,10,14,11,12,9,13,4,7,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;;s1s7;s3s7;s4;s5s10;s4;s12;s6;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9237.inp" -scrdir="/scratch/" chk=000251361.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 000251361 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 14 12 12 12 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 31.9720718 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 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 0 2 0 0 0 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 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 R36 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 3 8 5 6 5 9 6 10 12 11 14 8 9 16 17 21 11 22 23 13 24 15 20 15 25 26 18 27 19 28 19 29 30 31 32 33 1.764 1.746 1.3401 1.3858 1.4567 1.3586 1.4244 1.4293 1.4274 1.4389 1.437 1.4156 1.4525 1.407 1.3958 1.0812 1.3716 1.0903 1.0872 1.3766 1.0882 1.4361 1.4934 1.3678 1.0919 1.0899 1.3902 1.0874 1.3922 1.0881 1.4111 1.089 1.089 1.1 1.1 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 3 5 1 1 5 6 6 10 2 2 3 2 2 4 8 8 9 1 1 7 3 3 7 4 4 11 5 5 10 4 4 13 12 12 15 6 6 15 13 13 14 7 7 18 8 8 19 16 16 19 17 17 18 13 13 13 31 31 32 1 2 3 3 3 4 4 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 19 19 19 20 20 20 20 20 20 8 6 5 9 9 10 12 12 3 11 11 4 14 14 9 16 16 7 17 17 7 21 21 11 22 22 10 23 23 13 24 24 15 20 20 15 25 25 14 26 26 18 27 27 19 28 28 19 29 29 18 30 30 31 32 33 32 33 33 92.1739 118.5794 117.3507 111.8533 130.796 117.7158 119.2549 123.0293 116.2173 122.5648 121.2179 122.1197 118.3992 119.4812 112.5532 119.2926 128.1542 110.3403 127.7176 121.9421 113.0793 125.6795 121.2411 119.9526 118.9693 121.0781 119.0677 119.3642 121.5681 120.4364 118.4999 121.0637 120.0395 121.5801 118.3804 119.8203 118.0604 122.1193 120.9678 118.4512 120.581 118.8897 120.1043 121.006 117.9461 120.9797 121.0743 121.0231 119.9255 119.0513 120.9064 119.9038 119.1898 111.248 111.2428 112.8802 107.2025 106.981 106.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 8 8 3 3 6 6 5 5 1 1 9 9 1 1 5 5 10 10 12 12 6 6 12 12 6 6 10 10 2 2 3 3 2 2 4 4 9 9 16 16 8 8 16 16 8 8 9 9 1 1 7 7 4 4 22 22 4 4 24 24 12 12 20 20 12 12 12 15 15 15 6 6 25 25 7 7 27 27 8 8 28 28 16 16 29 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 3 3 8 8 5 5 6 6 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 20 20 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 5 9 7 17 3 11 4 14 2 11 2 11 7 21 7 21 2 14 2 14 11 22 11 22 13 24 13 24 10 23 10 23 15 25 15 25 1 17 1 17 3 21 3 21 18 27 18 27 19 28 19 28 5 23 5 23 15 20 15 20 14 26 14 26 31 32 33 31 32 33 13 26 13 26 19 29 19 29 18 30 18 30 17 30 17 30 179.9992 -0.0002 -0.0003 -179.9996 -179.9996 0.0002 -0.0005 179.9995 0.0181 -179.9818 -179.9827 0.0175 0.0006 -179.9981 -179.9987 0.0027 0.0006 -179.9995 -179.9989 0.001 -0.0003 179.9997 179.9992 -0.0008 -0.0003 179.9995 -179.9998 0.0001 0.0001 -179.9994 179.9999 0.0004 179.9996 -0.0004 -0.0003 179.9997 0.0007 -180.0 -179.9985 0.0008 -0.0009 179.9979 179.9983 -0.003 -0.0003 179.9993 -179.9994 0.0002 179.9984 -0.0019 -0.0008 179.9989 0.0 179.9994 180.0 -0.0005 -0.0011 179.9963 179.9991 -0.0036 0.0018 -179.9979 -179.9956 0.0046 120.3433 -120.2104 0.0644 -59.6593 59.787 -179.9383 -0.0011 179.9986 179.9989 -0.0013 -0.0002 180.0 -179.9998 0.0004 0.0004 -179.9996 -179.9994 0.0006 0.0001 -179.9999 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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= 11325 NPrTT= 57749 LenC2= 9419 LenP2D= 30133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00853 0.01339 0.01500 0.01524 0.01651 0.01667 0.01685 0.01704 0.01742 0.01807 0.01847 0.01883 0.01905 0.01926 0.01979 0.02003 0.02028 0.02068 0.02072 0.02082 0.02123 0.02124 0.02146 0.02151 0.02167 0.02173 0.02206 0.02250 0.07150 0.07267 0.13362 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16123 0.20765 0.22010 0.22352 0.22592 0.22679 0.23568 0.23680 0.24612 0.24736 0.24766 0.25000 0.25000 0.25135 0.26449 0.26865 0.29446 0.33309 0.33685 0.33733 0.33963 0.34600 0.34784 0.34839 0.34926 0.34947 0.35020 0.35097 0.35134 0.35182 0.35846 0.36451 0.37124 0.37690 0.38518 0.38779 0.38921 0.40166 0.40549 0.41224 0.41966 0.43310 0.45257 0.46039 0.46968 0.47426 0.48166 0.49984 0.50517 0.53544 0.55552 RFO step: Lambda=-5.24871532D-05 EMin= 8.52887521D-03 1 2 3 0.00228757 0.00000872 0.00000000 0.00000399 0.00000107 0.00000107 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 R36 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 A58 A59 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 D82 D83 D84 D85 D86 3.44137 3.41640 2.56227 2.61551 2.76867 2.62422 2.73433 2.71289 2.70500 2.73041 2.70723 2.71403 2.73525 2.68945 2.66742 2.06567 2.62798 2.07210 2.06641 2.64647 2.07460 2.72311 2.86661 2.63495 2.06806 2.07340 2.65815 2.07130 2.66644 2.07010 2.69239 2.07040 2.07068 2.09186 2.09187 2.08586 1.56250 2.07073 2.06015 1.96154 2.26150 2.04545 2.08549 2.15225 2.03489 2.13425 2.11405 2.14032 2.06951 2.07336 1.95775 2.07822 2.24721 1.95295 2.20991 2.12032 1.99003 2.15957 2.13359 2.09249 2.08415 2.10655 2.08313 2.09273 2.10733 2.11668 2.07199 2.09452 2.06951 2.12783 2.08584 2.09912 2.05219 2.13188 2.12221 2.06831 2.09266 2.08567 2.09137 2.10615 2.06730 2.11262 2.10327 2.10575 2.09372 2.08371 2.10911 2.08650 2.08757 1.94078 1.94078 1.95084 1.86581 1.88097 1.88102 -3.14156 -0.00008 0.00019 -3.14149 3.14107 -0.00021 0.00005 -3.14153 0.00038 -3.14152 -3.14107 0.00021 -0.00005 3.14139 3.14141 -0.00033 0.00007 -3.14153 -3.14156 0.00002 -0.00003 3.14158 -3.14158 0.00003 0.00002 3.14153 3.14157 -0.00010 0.00024 -3.14138 -3.14103 0.00053 3.14151 -0.00018 -0.00008 3.14142 -0.00026 3.14142 3.14141 -0.00010 0.00020 -3.14125 -3.14148 0.00026 0.00004 3.14156 -3.14146 0.00006 -3.14149 -0.00001 0.00001 3.14148 -0.00011 3.14151 3.14146 -0.00010 -0.00001 -3.14147 -3.14152 0.00020 -0.00005 -3.14149 3.14142 -0.00003 2.10419 -2.10194 0.00116 -1.03727 1.03979 -3.14030 0.00010 3.14154 -3.14140 0.00004 0.00010 -3.14158 -3.14142 0.00009 0.00014 -3.14157 -3.14134 0.00014 -0.00019 3.14152 3.14149 0.00001 0.00116 0.00169 0.00114 -0.00029 -0.00068 -0.00109 0.00055 -0.00034 -0.00088 -0.00103 -0.00021 -0.00099 -0.00092 -0.00020 -0.00138 -0.00014 0.00012 -0.00018 -0.00008 0.00030 -0.00019 -0.00113 0.00005 -0.00003 -0.00008 -0.00013 -0.00052 -0.00012 0.00019 -0.00029 -0.00073 -0.00015 -0.00018 -0.00026 -0.00026 -0.00033 -0.00055 0.00028 -0.00057 -0.00016 0.00073 -0.00029 -0.00007 0.00036 0.00007 -0.00040 0.00033 -0.00016 0.00053 -0.00037 0.00041 -0.00040 -0.00001 -0.00026 -0.00041 0.00067 0.00057 -0.00090 0.00034 0.00038 0.00000 -0.00039 0.00019 0.00006 -0.00026 0.00021 0.00012 -0.00033 -0.00003 -0.00051 0.00054 0.00024 0.00017 -0.00041 0.00002 0.00030 -0.00032 0.00011 0.00001 -0.00011 -0.00025 0.00014 0.00011 -0.00004 -0.00013 0.00017 -0.00009 -0.00005 0.00014 -0.00007 -0.00007 -0.00014 0.00006 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 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 0.00703 0.00763 0.00108 -0.00177 -0.00242 -0.00017 0.00310 -0.00083 -0.00279 -0.00036 -0.00161 -0.00055 -0.00086 -0.00056 -0.00082 0.00065 0.00038 0.00024 0.00011 0.00157 0.00078 -0.00169 -0.00009 0.00077 0.00020 0.00047 0.00031 0.00040 0.00002 0.00040 -0.00046 0.00008 0.00022 0.00020 0.00020 0.00018 -0.00065 -0.00153 -0.00007 -0.00155 0.00162 -0.00005 0.00002 0.00003 -0.00335 0.00133 0.00203 0.00073 -0.00010 -0.00063 0.00226 -0.00263 0.00037 -0.00182 -0.00087 0.00269 0.00176 -0.00552 0.00376 -0.00050 0.00174 -0.00124 0.00002 0.00229 -0.00231 0.00033 0.00089 -0.00122 -0.00028 -0.00152 0.00180 0.00026 0.00098 -0.00124 0.00030 0.00179 -0.00209 0.00116 -0.00110 -0.00006 -0.00082 0.00131 -0.00050 0.00032 -0.00069 0.00037 -0.00072 -0.00084 0.00156 -0.00136 -0.00134 -0.00265 0.00093 0.00239 0.00242 -0.00004 -0.00005 0.00006 0.00004 -0.00006 -0.00003 0.00003 0.00002 0.00008 0.00006 0.00008 0.00006 0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00007 0.00005 0.00009 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 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0.00006 -0.00009 -0.00005 -0.00004 -0.00002 0.00002 0.00005 0.00017 0.00009 0.00007 -0.00001 0.00001 -0.00010 0.00012 0.00001 0.00002 0.00005 -0.00010 -0.00007 -0.00009 -0.00006 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00006 0.00000 -0.00003 0.00008 0.00005 0.00000 -0.00010 0.00003 -0.00007 0.00050 -0.00010 0.00024 0.00047 -0.00014 0.00020 -0.00001 0.00009 -0.00004 0.00006 -0.00003 0.00002 -0.00006 -0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00007 3.44987 3.42725 2.56562 2.61441 2.76597 2.62215 2.73745 2.71171 2.70174 2.72702 2.70612 2.71130 2.73144 2.68913 2.66370 2.06560 2.62880 2.07161 2.06629 2.64818 2.07430 2.71907 2.86741 2.63572 2.06786 2.07319 2.65725 2.07116 2.66753 2.06930 2.69054 2.07001 2.07022 2.09107 2.09108 2.08478 1.55974 2.07232 2.05739 1.96027 2.26552 2.04358 2.08535 2.15425 2.03464 2.13236 2.11618 2.13987 2.07214 2.07117 1.95980 2.07552 2.24786 1.95186 2.20735 2.12398 1.99311 2.15153 2.13855 2.09423 2.08533 2.10363 2.08401 2.09430 2.10488 2.11811 2.07355 2.09152 2.06866 2.12502 2.08950 2.10074 2.05393 2.12851 2.12233 2.07135 2.08951 2.08665 2.09125 2.10528 2.06577 2.11376 2.10365 2.10576 2.09233 2.08509 2.10869 2.08554 2.08896 1.93983 1.93987 1.94891 1.86630 1.88273 1.88281 -3.14136 0.00016 -0.00004 3.14155 3.14115 -0.00024 0.00007 -3.14146 0.00060 -3.14120 -3.14091 0.00048 -0.00024 3.14132 3.14127 -0.00036 0.00009 -3.14158 -3.14152 0.00000 -0.00006 3.14158 3.14154 0.00000 0.00004 3.14146 -3.14157 -0.00015 0.00026 -3.14132 -3.14112 0.00048 3.14146 -0.00019 -0.00006 3.14147 -0.00008 3.14151 3.14149 -0.00010 0.00021 -3.14135 -3.14136 0.00027 0.00006 -3.14157 -3.14155 -0.00001 -3.14158 -0.00007 0.00001 3.14152 -0.00010 3.14149 3.14144 -0.00016 -0.00001 -3.14151 -3.14144 0.00026 -0.00005 -3.14159 3.14145 -0.00010 2.10469 -2.10204 0.00139 -1.03680 1.03965 -3.14010 0.00009 -3.14156 -3.14144 0.00010 0.00006 -3.14156 -3.14148 0.00008 0.00012 -3.14153 -3.14139 0.00015 -0.00016 3.14149 3.14147 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001688 0.000352 0.009438 0.002287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.317829e-05 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 R36 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 3 8 5 6 5 9 6 10 12 11 14 8 9 16 17 21 11 22 23 13 24 15 20 15 25 26 18 27 19 28 19 29 30 31 32 33 1.8211 1.8079 1.3559 1.3841 1.4651 1.3887 1.4469 1.4356 1.4314 1.4449 1.4326 1.4362 1.4474 1.4232 1.4115 1.0931 1.3907 1.0965 1.0935 1.4005 1.0978 1.441 1.5169 1.3944 1.0944 1.0972 1.4066 1.0961 1.411 1.0954 1.4248 1.0956 1.0958 1.107 1.107 1.1038 -DE/DX = 0.0012|-DE/DX = 0.0017|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003 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 A58 A59 3 5 1 1 5 6 6 10 2 2 3 2 2 4 8 8 9 1 1 7 3 3 7 4 4 11 5 5 10 4 4 13 12 12 15 6 6 15 13 13 14 7 7 18 8 8 19 16 16 19 17 17 18 13 13 13 31 31 32 1 2 3 3 3 4 4 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 19 19 19 20 20 20 20 20 20 8 6 5 9 9 10 12 12 3 11 11 4 14 14 9 16 16 7 17 17 7 21 21 11 22 22 10 23 23 13 24 24 15 20 20 15 25 25 14 26 26 18 27 27 19 28 28 19 29 29 18 30 30 31 32 33 32 33 33 89.5247 118.6443 118.0377 112.3882 129.5741 117.1954 119.4897 123.3149 116.5903 122.2837 121.1259 122.6313 118.5739 118.7948 112.1708 119.0735 128.7557 111.8961 126.6188 121.4852 114.0202 123.7342 122.2456 119.8907 119.413 120.6963 119.3546 119.9044 120.741 121.2767 118.7162 120.007 118.5743 121.9158 119.5099 120.2705 117.5817 122.1478 121.5939 118.5057 119.9004 119.4999 119.8267 120.6734 118.4475 121.0441 120.5085 120.6507 119.9614 119.3879 120.8433 119.5477 119.609 111.1985 111.1984 111.7747 106.9033 107.7717 107.7746 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D82 D83 D84 D85 8 8 3 3 6 6 5 5 1 1 9 9 1 1 5 5 10 10 12 12 6 6 12 12 6 6 10 10 2 2 3 3 2 2 4 4 9 9 16 16 8 8 16 16 8 8 9 9 1 1 7 7 4 4 22 22 4 4 24 24 12 12 20 20 12 12 12 15 15 15 6 6 25 25 7 7 27 27 8 8 28 28 16 16 29 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 3 3 8 8 5 5 6 6 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 8 8 8 8 9 9 9 9 16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 15 15 15 15 20 20 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 5 9 7 17 3 11 4 14 2 11 2 11 7 21 7 21 2 14 2 14 11 22 11 22 13 24 13 24 10 23 10 23 15 25 15 25 1 17 1 17 3 21 3 21 18 27 18 27 19 28 19 28 5 23 5 23 15 20 15 20 14 26 14 26 31 32 33 31 32 33 13 26 13 26 19 29 19 29 18 30 18 30 17 30 17 -179.998 -0.0045 0.0109 180.0059 179.9703 -0.012 0.0031 -179.9967 0.0218 -179.9957 -179.9703 0.0122 -0.003 179.9885 179.9894 -0.019 0.0038 -179.9964 -179.9984 0.0013 -0.0019 179.9992 180.0005 0.0016 0.0013 179.9966 -180.0011 -0.0058 0.0139 -179.988 -179.9676 0.0306 179.9951 -0.0102 -0.0047 179.9901 -0.0147 179.99 179.9898 -0.0054 0.0115 -179.9801 -179.9936 0.0148 0.0025 -180.0018 -179.9921 0.0036 -179.9942 -0.0008 0.0003 179.9937 -0.0064 179.9955 179.9925 -0.0057 -0.0006 -179.9932 -179.9959 0.0116 -0.0028 -179.9943 179.9899 -0.0015 120.5611 -120.432 0.0663 -59.4314 59.5755 -179.9261 0.0055 -180.0032 -179.989 0.0023 0.0055 -179.9992 -179.9902 0.0051 0.0078 -179.9987 -179.9856 0.0078 -0.0109 179.9957 179.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2642999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,14,11,12,9,13,4,7,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;;s1s7;s3s7;s4;s5s10;s4;s12;s6;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882324 0.000000 1.764005 2.375438 0.000000 5.263036 2.459330 4.240603 0.000000 2.755871 1.340118 1.456696 2.784356 0.000000 4.254900 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1.097829 2.168934 3.939441 3.445901 9.784707 10.248464 11.030539 11.238175 2.772001 7.029882 2.550983 4.866200 0.000000 4.678987 2.612862 4.867507 3.458135 3.964910 2.168371 7.055069 6.480684 6.250997 4.626726 4.829537 3.935788 3.478716 1.094372 2.183071 8.478267 7.477224 9.252806 8.813238 4.737812 6.853551 5.598231 5.896198 5.033493 0.000000 7.116366 4.581384 6.981647 3.930248 5.779016 3.447204 9.303482 8.892246 8.305689 5.364736 6.140905 3.428462 2.188487 2.161792 1.097198 10.714220 9.960039 11.607350 11.268614 2.735113 8.700428 6.008501 7.223569 4.343113 2.523741 0.000000 4.879832 6.607876 4.221110 8.058649 5.449919 7.802749 2.186014 3.460627 2.879959 7.066939 5.701121 9.452899 10.463781 9.028610 10.248952 1.096083 3.961357 2.180157 3.456831 11.922613 2.794797 7.529239 5.022121 9.823945 9.072983 11.184023 0.000000 3.097527 6.038549 4.545340 8.456209 5.836772 7.390712 3.480515 2.187979 4.580873 8.278943 7.077336 9.803149 10.208904 7.938854 9.331684 3.960707 1.095449 3.460215 2.181827 11.700345 5.600082 9.230797 7.202834 10.632822 7.364983 9.885173 5.056790 0.000000 5.706676 8.162065 5.818238 10.018326 7.240693 9.489562 3.440029 3.909385 4.746818 9.215833 7.825221 11.446468 12.301598 10.531766 11.857786 2.172164 3.450429 1.095608 2.182262 13.804225 5.067431 9.813668 7.317120 11.953347 10.340758 12.680361 2.512966 4.354533 0.000000 5.048381 7.936459 5.934024 10.175033 7.384397 9.320527 3.929502 3.420433 5.364538 9.698544 8.359154 11.587114 12.190724 10.083444 11.472318 3.446367 2.171772 2.184785 1.095756 13.705327 6.107369 10.504514 8.165775 12.287019 9.640953 12.129980 4.354635 2.507526 2.503778 0.000000 9.091290 6.241021 8.505245 4.515586 7.108701 4.887825 10.873356 10.751457 9.663925 5.749039 6.927087 3.284613 2.177357 4.190657 2.867514 12.213503 11.961741 13.283005 13.168848 1.106964 9.782535 5.925210 7.875693 3.545046 4.964337 2.780331 12.482674 12.052396 14.304584 14.116263 0.000000 9.091471 6.241210 8.505010 4.515128 7.108515 4.887986 10.872862 10.751329 9.663371 5.748275 6.926522 3.283894 2.177362 4.191445 2.868495 12.212805 11.961714 13.282434 13.168596 1.106972 9.781762 5.924102 7.874990 3.543737 4.965493 2.782073 12.481751 12.052606 14.303883 14.116085 1.778576 0.000000 9.247666 6.294922 8.364686 4.100778 6.904707 4.925250 10.701094 10.785641 9.381639 5.079477 6.408225 2.671802 2.182135 4.654673 3.484806 11.969883 12.086160 13.144988 13.198052 1.103787 9.326862 4.981007 7.234358 2.430025 5.629864 3.811240 12.104850 12.314561 14.118179 14.203305 1.785944 1.785983 0.000000 1.2850375 0.1259202 0.1147656 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= 219 219 219 219 219 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 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= 11325 NPrTT= 57749 LenC2= 9373 LenP2D= 29926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1145.10606421900 -1145.18111081123 -0.075046592222 -1145.36752470084 -0.186413889615 -1144.76779142572 0.599733275124 -1145.37484449255 -0.607053066834 -1145.44594508689 -0.071100594337 -1145.44705836367 -0.001113276782 -1145.44710216272 -0.000043799052 -1145.44713520922 -0.000033046496 -1145.44718700744 -0.000051798224 -1145.44718691753 0.000000089916 -1145.44718723254 -0.000000315018 -1145.44718736162 -0.000000129074 -1145.44718740538 -0.000000043768 -1145.44718740630 -0.000000000917 -1145.44718740640 -0.000000000100 -1145.44718740644 -0.000000000039 -1145.44718740643 0.000000000006 -1145.44718741 18 1.141478149022e+03 -5.575305369365e+03 1.841694463109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64544182e-01 8.49859075e-01 -2.49342291e-02 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 7 6 6 6 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 0.021570947 -0.042755789 0.001001668 0.010444008 -0.010914902 0.000241257 0.019043266 0.001608258 -0.000124130 0.006705414 0.008375405 -0.000236426 -0.005126449 0.009116947 -0.000209495 -0.009510676 -0.014458347 0.000398923 0.007528313 0.016291738 -0.000462115 -0.005843787 0.006232786 -0.000127891 -0.026441924 0.010950042 -0.000173806 0.012218504 0.003091529 -0.000129838 -0.013805028 -0.001959692 0.000110858 -0.013104752 0.008367453 -0.000145793 0.008085170 -0.010854652 0.000243687 -0.021863479 0.000556103 0.000071554 0.015448753 0.003541512 -0.000157411 -0.000017764 0.006569857 -0.000175100 0.002686523 -0.009785092 0.000244067 -0.011113490 0.003429066 -0.000050054 -0.010735934 -0.002790734 0.000124340 0.011640351 0.001717697 -0.000095668 0.002752155 0.007483996 -0.000187862 0.001290550 0.003812334 -0.000106412 -0.001900468 0.003886759 -0.000087238 0.003745606 0.004617540 -0.000140296 -0.001887386 -0.000681493 0.000031149 0.002519508 -0.003774784 0.000085486 -0.000747481 0.005594898 -0.000135830 -0.000139533 -0.004676617 0.000113684 -0.004003333 0.002064609 -0.000036403 -0.003393691 -0.002856754 0.000088078 0.002029784 -0.002882525 0.002987834 0.002005396 -0.003020524 -0.002857222 -0.000079072 0.004103376 -0.000103597 0.042755789 0.008402327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.45639307222 -1145.45657989299 -0.000186820775 -1145.45654571588 0.000034177108 -1145.45660628441 -0.000060568529 -1145.45669892294 -0.000092638523 -1145.45669868517 0.000000237768 -1145.45669920393 -0.000000518763 -1145.45669937151 -0.000000167578 -1145.45669938256 -0.000000011051 -1145.45669938317 -0.000000000611 -1145.45669938348 -0.000000000312 -1145.45669938349 -0.000000000004 -1145.45669938348 0.000000000012 -1145.45669938 13 1.140520030015e+03 -5.538968769992e+03 1.824094423033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -88.107109 -13.999606 -9.958228 -9.944150 -9.941254 -9.935110 -9.927156 -9.926641 -9.926013 -9.921959 -9.920394 -9.914563 -9.912935 -9.912647 -9.912289 -9.910407 -9.909601 -9.908744 -9.907097 -9.899495 -7.708123 -5.730278 -5.725659 -5.718989 -0.872689 -0.812196 -0.782154 -0.754407 -0.739107 -0.711474 -0.699006 -0.680798 -0.663819 -0.647086 -0.630757 -0.587802 -0.575513 -0.548360 -0.542420 -0.527350 -0.510230 -0.476888 -0.463591 -0.454328 -0.447389 -0.418014 -0.414893 -0.398869 -0.392734 -0.390744 -0.384437 -0.381415 -0.373269 -0.373118 -0.366204 -0.352492 -0.348418 -0.345609 -0.320769 -0.317264 -0.314419 -0.313047 -0.308700 -0.293256 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0.793056 0.815418 0.836265 0.868760 0.889320 0.904914 0.912825 0.929185 0.939230 0.957888 0.964104 0.971029 0.982299 0.991688 1.004521 1.027073 1.030305 1.052957 1.058931 1.071699 1.103680 1.108789 1.139467 1.153376 1.178282 1.187501 1.201772 1.221243 1.244260 1.278023 1.294540 1.319341 1.357576 1.437992 1.449140 1.466667 1.505069 5.105571 5.148882 5.284037 7.581327 22.270126 22.380661 22.456953 22.500257 22.532001 22.560242 22.568579 22.581906 22.627461 22.631573 22.667751 22.679001 22.707357 22.717861 22.741221 22.764495 22.778542 22.794059 31.566812 191.865643 121.095745 22.045231 15.954109 15.953518 15.953157 15.953033 15.953982 15.953426 15.956217 15.953900 15.953626 15.953368 15.954838 15.955107 15.953788 15.955006 15.956415 15.953932 15.956213 15.955955 18.392994 17.454633 17.460565 17.471643 1.801970 1.602728 1.539876 1.602143 1.641433 1.621268 1.730563 1.627200 1.631126 1.917971 1.598191 1.596976 1.591036 1.373584 1.539183 1.623781 1.491247 1.408608 1.177970 1.418787 1.227905 1.350754 1.441390 1.341591 1.389969 1.327350 0.943301 1.375683 1.359862 1.001148 1.362155 0.997045 1.466429 1.281016 1.655160 1.556833 1.033590 1.507249 1.432776 1.757340 1.109797 1.225115 1.257463 1.192834 1.222558 1.907877 1.537357 1.362424 1.566684 1.450351 1.455382 1.550650 1.507296 2.018053 1.511634 2.290577 1.742538 1.265485 1.117958 1.256512 1.697437 1.191597 1.262837 1.859616 1.139668 1.212266 1.148347 1.244445 1.160911 1.205481 1.299492 0.912764 1.388393 1.207081 1.267332 1.994243 1.150550 1.314088 1.128519 1.329149 1.485631 1.337317 1.277309 1.217069 1.302315 1.313195 1.513701 1.287780 1.545895 1.328587 1.506019 1.397878 1.253987 1.992887 1.480155 1.397946 1.385141 2.045289 1.971930 1.956634 1.406101 1.767153 2.110176 1.772809 1.815187 1.474590 1.469888 2.314621 1.748665 1.512339 1.975775 2.260208 2.104223 1.500036 2.259171 2.132354 1.499477 2.268206 2.358147 1.901209 1.516020 2.456196 2.079712 1.548047 2.234057 2.084081 2.374251 1.536394 1.604211 2.735304 2.420123 1.531181 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-0.02086 0.00333 -0.00909 0.00308 0.01250 0.00228 -0.15672 0.02433 -0.00479 0.03937 -0.05494 0.01285 -0.00860 -0.00132 -0.01068 0.00576 -0.00519 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22726 0.97920 1.00519 1.09433 0.87766 1.79067 1.79604 1.80778 0.21150 0.21075 0.20933 0.60696 0.67517 0.81931 0.31469 0.48082 0.85889 1.15974 0.83027 0.88341 0.77456 0.96175 1.11709 0.84609 -0.03430 0.21845 0.28903 1.17443 0.81376 0.74245 0.70553 0.92902 0.82907 0.81695 -0.04390 -0.03914 0.28874 1.17434 0.81388 0.75805 0.40075 0.92693 0.91279 0.77355 -0.17823 -0.22796 0.20970 1.17438 0.81383 0.76671 0.38272 0.90529 0.89423 0.77671 -0.14560 0.02420 0.20202 1.17436 0.81383 0.76412 0.41572 0.86898 0.93332 0.78228 0.08486 0.04437 0.21629 1.17435 0.81388 0.75670 0.38676 0.92493 0.89329 0.79322 -0.15821 -0.39154 0.20596 1.17439 0.81379 0.73816 0.72497 0.86860 0.91298 0.80498 0.02707 0.06240 0.28111 1.17431 0.81395 0.74335 0.57834 0.90250 0.93572 0.79236 0.08066 0.16861 0.24118 1.17440 0.81397 0.75392 0.55768 0.93260 0.93651 0.73799 0.03823 0.14299 0.23881 1.17435 0.81402 0.75217 0.52607 0.93540 0.91899 0.76807 0.04484 0.11819 0.24512 1.17436 0.81395 0.74825 0.58001 0.91189 0.93449 0.77489 0.17895 0.22064 0.25749 1.17443 0.81401 0.75780 0.39961 0.90465 0.91595 0.74687 -0.10836 -0.25131 0.20896 1.17439 0.81399 0.75555 0.54594 0.92864 0.93617 0.74568 0.01293 0.18239 0.22981 1.17440 0.81404 0.75246 0.56797 0.92993 0.92167 0.75575 0.07965 0.09514 0.24891 1.17437 0.81406 0.75087 0.55223 0.91082 0.93898 0.76370 0.06043 0.20599 0.24955 1.17436 0.81409 0.74990 0.54104 0.90338 0.94349 0.77234 -0.02947 0.16952 0.23183 1.17441 0.81416 0.75429 0.51862 0.93311 0.91056 0.76200 0.12272 -0.00690 0.25199 1.17442 0.81416 0.75580 0.52866 0.92651 0.91513 0.75740 0.10295 0.01420 0.24980 1.17419 0.81431 0.72307 0.73494 0.87123 0.93610 0.92512 0.14955 0.25756 0.22680 0.51324 0.23945 0.51498 0.24101 0.51622 0.25681 0.51566 0.24556 0.51206 0.22182 0.51515 0.24964 0.51568 0.24439 0.51425 0.24164 0.51571 0.25753 0.51534 0.25597 0.50706 0.25991 0.50705 0.25988 0.51109 0.26245 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 N C C C 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 0.293349 -0.046093 -0.216910 0.436206 0.205518 -0.098145 0.600649 -0.408445 -0.430979 -0.327101 -0.297222 -0.594921 0.437389 -0.325487 -0.339914 -0.421010 -0.270489 -0.234963 -0.239033 -0.812874 0.247311 0.244011 0.226971 0.238780 0.266120 0.235212 0.239930 0.244116 0.226762 0.228698 0.233030 0.233068 0.226466 0.00000 7.13755332e-01 8.84932356e-01 -2.59663118e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8142 2.2493 -0.0660 2.8905 -91.7146 -108.5259 -131.4088 -0.2614 -0.1091 -0.5161 18.8351 2.0239 -20.8590 -0.2614 -0.1091 -0.5161 63.6277 41.7292 -12.5697 4.7765 -3.4872 -2.7948 17.9075 9.3932 -3.7988 0.3947 -9437.3009 -1079.7051 -157.1583 -75.1464 17.9860 -48.5700 9.6944 28.7956 16.4891 -1791.7579 -2032.3299 -252.0328 -6.2117 6.5113 -27.4894 0 -1145.4566994 4.042E-9 7.83E-4 14.003449,1.5047059,-15.5081549,-0.1943792,-0.0811259,-0.3837211 C01 [X(C18H13N1S1)] 0.7137553 0.8849324 -0.0259663 @ 0.001395592 -0.001953995 0.000051284 0.001141024 -0.000363499 0.000002026 0.000529678 0.003058924 -0.000080009 0.001346665 0.001169840 -0.000035811 -0.001410257 0.001364711 -0.000035846 -0.000794220 -0.001205026 0.000036259 0.001449267 -0.000402303 0.000008804 -0.003642721 0.001433392 -0.000027887 -0.001230204 -0.001486435 0.000042751 0.000283047 -0.000513875 0.000014500 -0.000421004 -0.000998507 0.000029151 -0.001168772 0.000254579 -0.000000368 -0.000258135 -0.001638124 0.000044859 -0.000091438 0.000554835 -0.000015381 0.000719268 0.001005960 -0.000023771 -0.000263037 -0.000453987 0.000012851 0.001585762 -0.000184219 -0.000003488 0.000249935 -0.000474383 0.000013857 -0.000359462 0.000909378 -0.000025601 0.000601390 0.000475953 -0.000019835 0.000571523 -0.000227621 0.000004186 -0.000249325 -0.000091255 0.000003834 0.000173845 0.000028408 -0.000000472 0.000116427 -0.000264876 0.000004859 0.000287085 -0.000053743 -0.000001024 -0.000322625 -0.000059006 -0.000000398 -0.000051638 -0.000125545 0.000003435 -0.000022819 0.000283849 -0.000007837 0.000202267 0.000056150 -0.000002835 0.000205064 0.000013078 -0.000000794 -0.000174042 0.000070099 -0.000203089 -0.000171200 0.000082051 0.000201406 -0.000226938 -0.000264807 0.000010386 262.2642999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,14,11,12,9,13,4,7,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;;s1s7;s3s7;s4;s5s10;s4;s12;s6;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000251361 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2642999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,10,14,11,12,9,13,4,7,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;;s1s7;s3s7;s4;s5s10;s4;s12;s6;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12150.inp" -scrdir="/scratch/" chk=000251361-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 000251361 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 14 12 12 12 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 31.9720718 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 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 0 2 0 0 0 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 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| 0.003640 0.000782 0.011479 0.003762 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.471186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.8976411806 234 544 234 72 72 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 0 262.2642999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,14,11,12,9,13,4,7,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;;s1s7;s3s7;s4;s5s10;s4;s12;s6;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954545 0.000000 1.821095 2.400711 0.000000 5.359187 2.483768 4.279227 0.000000 2.823343 1.355896 1.465117 2.814427 0.000000 4.325022 1.384069 3.678495 1.446946 2.356550 0.000000 2.695867 4.745795 2.379050 6.601003 3.805891 6.055001 0.000000 1.807882 4.540834 2.555427 6.756737 3.979957 5.922492 1.436202 0.000000 2.677916 3.735467 1.388676 5.288237 2.582121 4.926987 1.447434 2.393051 0.000000 5.265059 2.851557 3.794703 1.435598 2.447779 2.460345 5.903334 6.349672 4.488395 0.000000 4.183579 2.453339 2.534320 2.446372 1.444873 2.791111 4.525234 5.060563 3.101166 1.390667 0.000000 6.709036 3.770101 5.707731 1.431424 4.243847 2.486320 8.032092 8.166807 6.710566 2.523338 3.776929 0.000000 7.177388 4.255023 6.486254 2.468146 5.069456 2.871463 8.861754 8.793619 7.635913 3.798477 4.913876 1.400451 0.000000 5.038700 2.421724 4.820761 2.478495 3.658873 1.432605 7.143976 6.782587 6.153019 3.770182 4.223715 2.841653 2.475084 0.000000 6.424999 3.698774 6.086297 2.833152 4.807658 2.451624 8.444307 8.153139 7.370213 4.267539 5.070823 2.442999 1.441010 1.394356 0.000000 4.047876 6.144383 3.753292 7.874760 5.128272 7.427914 1.423198 2.464681 2.588372 7.044232 5.653744 9.298597 10.197659 8.553053 9.838325 0.000000 2.881876 5.798651 3.958251 8.103338 5.360058 7.180874 2.484489 1.411536 3.724116 7.752360 6.471543 9.497615 10.045864 7.912591 9.302405 2.865273 0.000000 4.611586 7.111828 4.801249 9.045290 6.245423 8.454119 2.444521 2.813920 3.829994 8.318261 6.930966 10.476479 11.285936 9.464312 10.800764 1.406632 2.466224 0.000000 4.152564 6.965891 4.881978 9.145208 6.341284 8.347344 2.833818 2.425058 4.269458 8.625775 7.277884 10.565042 11.218235 9.183192 10.562161 2.460066 1.411017 1.424751 0.000000 8.684957 5.770899 7.993574 3.870607 6.565299 4.387868 10.365597 10.310294 9.117740 5.074535 6.298982 2.551197 1.516943 3.848135 2.555600 11.689822 11.557507 12.794672 12.735013 0.000000 3.735717 4.251182 2.193008 5.320810 2.937384 5.256366 2.231211 3.420724 1.093105 4.273720 2.918736 6.689810 7.763793 6.595187 7.698975 2.927456 4.678771 4.310096 5.019508 9.191181 0.000000 6.273306 3.948063 4.695906 2.193033 3.452327 3.460137 6.627358 7.226706 5.182518 1.096506 2.166365 2.770792 4.164247 4.663926 4.927532 7.649723 8.637823 8.982523 9.417504 5.212693 4.761364 0.000000 4.570585 3.428235 2.764411 3.445926 2.204269 3.883851 4.239967 5.065889 2.802010 2.164330 1.093499 4.681122 5.903625 5.316391 6.147017 5.162494 6.458638 6.519329 7.070309 7.230308 2.254384 2.509372 0.000000 7.537476 4.659364 6.356342 2.182725 4.903098 3.474738 8.595817 8.881025 7.210400 2.757581 4.138432 1.097829 2.168934 3.939441 3.445901 9.784707 10.248463 11.030538 11.238175 2.772001 7.029882 2.550983 4.866200 0.000000 4.678987 2.612862 4.867506 3.458135 3.964910 2.168371 7.055069 6.480684 6.250996 4.626726 4.829537 3.935788 3.478717 1.094372 2.183072 8.478267 7.477223 9.252805 8.813238 4.737813 6.853551 5.598231 5.896198 5.033493 0.000000 7.116367 4.581385 6.981647 3.930248 5.779016 3.447204 9.303483 8.892247 8.305689 5.364736 6.140905 3.428462 2.188487 2.161793 1.097198 10.714221 9.960039 11.607350 11.268614 2.735113 8.700429 6.008502 7.223570 4.343113 2.523742 0.000000 4.879832 6.607876 4.221110 8.058648 5.449919 7.802749 2.186014 3.460627 2.879959 7.066938 5.701121 9.452898 10.463781 9.028610 10.248952 1.096084 3.961357 2.180157 3.456831 11.922613 2.794797 7.529239 5.022121 9.823945 9.072982 11.184023 0.000000 3.097526 6.038549 4.545339 8.456208 5.836771 7.390712 3.480515 2.187979 4.580872 8.278942 7.077336 9.803148 10.208903 7.938854 9.331683 3.960706 1.095449 3.460216 2.181828 11.700345 5.600082 9.230796 7.202834 10.632821 7.364982 9.885173 5.056790 0.000000 5.706676 8.162065 5.818239 10.018326 7.240694 9.489562 3.440029 3.909385 4.746818 9.215833 7.825222 11.446468 12.301599 10.531766 11.857786 2.172163 3.450429 1.095609 2.182262 13.804226 5.067431 9.813669 7.317120 11.953347 10.340758 12.680362 2.512967 4.354533 0.000000 5.048381 7.936458 5.934023 10.175032 7.384396 9.320527 3.929502 3.420433 5.364537 9.698543 8.359154 11.587114 12.190724 10.083444 11.472318 3.446366 2.171772 2.184785 1.095756 13.705327 6.107368 10.504514 8.165775 12.287018 9.640953 12.129980 4.354635 2.507527 2.503778 0.000000 9.091291 6.241022 8.505246 4.515587 7.108701 4.887825 10.873357 10.751458 9.663925 5.749040 6.927088 3.284614 2.177357 4.190657 2.867514 12.213504 11.961741 13.283005 13.168848 1.106964 9.782536 5.925211 7.875693 3.545046 4.964338 2.780331 12.482675 12.052396 14.304585 14.116264 0.000000 9.091471 6.241210 8.505011 4.515129 7.108515 4.887986 10.872863 10.751330 9.663370 5.748276 6.926522 3.283895 2.177363 4.191445 2.868495 12.212805 11.961714 13.282434 13.168596 1.106972 9.781763 5.924102 7.874990 3.543737 4.965493 2.782073 12.481751 12.052606 14.303884 14.116085 1.778575 0.000000 9.247665 6.294921 8.364686 4.100778 6.904706 4.925250 10.701094 10.785641 9.381639 5.079477 6.408225 2.671801 2.182135 4.654673 3.484806 11.969883 12.086160 13.144987 13.198051 1.103787 9.326862 4.981006 7.234358 2.430024 5.629864 3.811240 12.104849 12.314561 14.118179 14.203304 1.785944 1.785983 0.000000 C18H13NS 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 0 262.2642999999998 AuxInfo=1/0/N:20,18,19,16,17,15,10,14,11,12,9,13,4,7,6,5,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;;s2s3;s2s4;;s1s7;s3s7;s4;s5s10;s4;s12;s6;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2850375 0.1259202 0.1147656 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= 11325 NPrTT= 57749 LenC2= 9373 LenP2D= 29926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1145.13299192094 -1145.19106577213 -0.058073851192 -1145.37416601713 -0.183100244996 -1144.72657220316 0.647593813966 -1145.37610025102 -0.649528047857 -1145.45517065788 -0.079070406859 -1145.45649462495 -0.001323967067 -1145.45656519146 -0.000070566515 -1145.45661355337 -0.000048361907 -1145.45661819191 -0.000004638546 -1145.45668921656 -0.000071024644 -1145.45668938301 -0.000000166456 -1145.45668928767 0.000000095341 -1145.45668956831 -0.000000280642 -1145.45668958814 -0.000000019827 -1145.45668958869 -0.000000000546 -1145.45668958878 -0.000000000095 -1145.45668958879 -0.000000000012 -1145.45668959 18 1.140520073444e+03 -5.538968941709e+03 1.824094537496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500097. 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= 27495 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= 1.17D-14 1.00D-09 XBig12= 1.68D+03 3.03D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.56D+02 2.60D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.67D+00 1.15D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 9.17D-04 2.70D-03. 84 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.70D-07 3.02D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.50D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.07D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 496.110 17.889 212.899 0.000 0.006 85.126 925.809 83.364 515.669 0.000 0.025 130.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2219.200S Fri Feb 9 10:36:25 2018 -88.10711 -13.99961 -9.95823 -9.94415 -9.94125 -9.93511 -9.92715 -9.92664 -9.92601 -9.92196 -9.92039 -9.91456 -9.91293 -9.91265 -9.91229 -9.91041 -9.90960 -9.90874 -9.90710 -9.89950 -7.70812 -5.73028 -5.72566 -5.71899 -0.87269 -0.81220 -0.78215 -0.75441 -0.73911 -0.71147 -0.69901 -0.68080 -0.66382 -0.64708 -0.63076 -0.58780 -0.57551 -0.54836 -0.54242 -0.52735 -0.51023 -0.47689 -0.46359 -0.45433 -0.44739 -0.41801 -0.41489 -0.39887 -0.39273 -0.39074 -0.38444 -0.38141 -0.37327 -0.37312 -0.36620 -0.35249 -0.34842 -0.34561 -0.32077 -0.31726 -0.31442 -0.31305 -0.30870 -0.29325 -0.28307 -0.27767 -0.25345 -0.23684 -0.21677 -0.20969 -0.20067 -0.19078 -0.09478 -0.07087 -0.03697 -0.03232 -0.01998 0.00320 0.00426 0.05416 0.05776 0.08885 0.09099 0.09552 0.10547 0.10778 0.11633 0.12391 0.13065 0.13414 0.13806 0.14026 0.14573 0.14735 0.16255 0.17308 0.17668 0.18322 0.19354 0.20041 0.21066 0.21575 0.22198 0.22941 0.24071 0.24268 0.25343 0.25634 0.25833 0.26197 0.26958 0.27365 0.29025 0.29362 0.29706 0.30747 0.31093 0.32017 0.32894 0.32967 0.34225 0.34481 0.34688 0.35458 0.35698 0.35922 0.36413 0.36631 0.37086 0.37092 0.37845 0.38300 0.38574 0.39112 0.39641 0.40150 0.40417 0.40747 0.41008 0.41356 0.42007 0.42332 0.42623 0.44150 0.44792 0.45195 0.47389 0.48347 0.49024 0.49447 0.50848 0.50853 0.51386 0.54306 0.54620 0.54852 0.57370 0.59114 0.59602 0.60305 0.61096 0.61591 0.63378 0.64215 0.65330 0.66832 0.69204 0.69796 0.70700 0.72160 0.73234 0.74813 0.77363 0.79305 0.81542 0.83627 0.86876 0.88932 0.90491 0.91283 0.92919 0.93923 0.95789 0.96410 0.97103 0.98230 0.99169 1.00453 1.02708 1.03031 1.05296 1.05893 1.07170 1.10368 1.10879 1.13947 1.15338 1.17829 1.18750 1.20177 1.22124 1.24427 1.27802 1.29454 1.31935 1.35757 1.43799 1.44914 1.46666 1.50507 5.10557 5.14888 5.28403 7.58133 22.27013 22.38066 22.45695 22.50026 22.53200 22.56024 22.56858 22.58191 22.62746 22.63157 22.66775 22.67900 22.70736 22.71786 22.74122 22.76450 22.77854 22.79406 31.56681 191.86564 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 N C C C 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 0.293365 -0.046092 -0.216924 0.436220 0.205535 -0.098142 0.600648 -0.408458 -0.430978 -0.327101 -0.297252 -0.594952 0.437397 -0.325483 -0.339880 -0.420999 -0.270492 -0.234963 -0.239033 -0.812881 0.247311 0.244008 0.226971 0.238780 0.266117 0.235207 0.239929 0.244117 0.226762 0.228699 0.233031 0.233069 0.226463 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 20 S N C C C C C C C C C C C C C C C C C C 0.293365 -0.046092 -0.216924 0.436220 0.205535 -0.098142 0.600648 -0.408458 -0.183666 -0.083093 -0.070281 -0.356172 0.437397 -0.059366 -0.104674 -0.181071 -0.026375 -0.008201 -0.010334 -0.120317 0.00000 -7.24793343e-01 8.76338351e-01 3.61876316e-04 4.96109724e+02 1.78888617e+01 2.12898782e+02 1.19822195e-04 5.58924261e-03 8.51257904e+01 -0.0009 0.0017 0.0020 4.2041 7.5253 15.1429 33.8646 47.0627 65.7578 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 33.8469 47.0621 65.7558 90.3051 109.3892 169.0950 184.0368 194.8805 211.3861 215.8953 275.0931 312.4659 357.8750 379.0611 399.1949 438.3667 459.0224 466.2762 479.5558 485.9979 496.2854 531.4823 558.3812 575.0851 586.3806 626.8851 656.5188 687.2290 696.2863 722.1353 738.1094 758.6396 776.6669 798.1051 821.4201 846.2602 847.0211 848.1036 880.1638 883.3266 899.3159 936.0618 947.6928 971.6224 978.0908 983.2332 984.7226 1005.7799 1017.4884 1049.0283 1049.4723 1121.2605 1129.3256 1146.5542 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