Gaussian 09 GINC-KIMIK2081 CBGUSER 000251362 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:20,18,19,16,17,15,14,11,10,12,9,13,5,7,4,6,8,3,2,1/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;;s2s5;;s1s7;s3s7;s4;s5s10;s6;s12;s5;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-10345.inp" -scrdir="/scratch/" chk=000251362.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 000251362 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 5 5 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 4 6 4 9 10 6 11 14 12 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 1.7634 1.7456 1.3407 1.3881 1.457 1.3588 1.4378 1.4261 1.4267 1.4296 1.4319 1.4156 1.4522 1.4072 1.3961 1.0813 1.3724 1.0866 1.0906 1.3754 1.0909 1.4359 1.4932 1.3698 1.0898 1.0888 1.39 1.0874 1.392 1.0881 1.4114 1.089 1.0891 1.0998 1.0987 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 4 2 2 3 6 6 11 2 2 5 8 8 9 1 1 7 3 3 7 4 4 11 5 5 10 6 6 13 12 12 15 5 5 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 4 9 9 3 10 10 11 14 14 5 12 12 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 92.1607 118.7051 117.3431 111.8799 130.777 116.0675 122.6998 121.2326 118.0756 118.7335 123.1909 121.6364 118.4775 119.8861 112.5382 119.3027 128.159 110.3639 127.7136 121.9225 113.0573 125.657 121.2856 118.9183 119.4668 121.6149 119.9648 119.0397 120.9956 119.9968 117.8874 122.1158 120.0876 121.4671 118.4453 120.4922 118.5743 120.9336 120.8038 118.4568 120.7394 118.8902 120.0945 121.0153 117.9519 120.9646 121.0835 121.017 119.9402 119.0428 120.9156 119.9108 119.1736 111.2929 112.7492 111.2951 106.9532 107.2961 106.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 9 9 1 1 4 4 2 2 3 3 11 11 14 14 6 6 14 14 6 6 11 11 2 2 5 5 9 9 16 16 8 8 16 16 8 8 9 9 1 1 7 7 4 4 22 22 6 6 24 24 12 12 20 20 12 12 12 15 15 15 5 5 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 5 5 5 5 5 5 5 5 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 4 4 6 6 4 4 4 4 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 14 14 14 14 12 12 12 12 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 4 9 7 17 3 10 5 12 2 10 2 10 7 21 7 21 11 22 11 22 2 12 2 12 10 23 10 23 15 25 15 25 13 24 13 24 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 30 179.9999 -0.0001 0.0002 -179.9999 -179.9994 0.0 -0.0001 -179.9999 0.0175 -179.9819 -179.9825 0.0181 0.0001 -179.999 -179.9999 0.001 0.0001 -179.9994 179.9995 -0.0001 0.0 179.9999 179.9997 -0.0005 0.0 179.9999 -179.9996 0.0002 0.0001 -179.9996 179.9997 0.0001 -179.9999 -0.0003 0.0003 179.9999 -0.0001 179.9999 -179.9999 0.0002 0.0001 179.9992 179.9998 -0.0011 0.0 179.9998 -179.9997 0.0001 179.9998 -0.0002 -0.0002 179.9997 -0.0001 -180.0 179.9994 -0.0004 0.0002 179.9984 -179.9994 -0.0012 -0.0006 179.9991 -179.9989 0.0008 -120.1546 0.0294 120.2157 59.8436 -179.9724 -59.7861 0.0005 -179.9992 -179.9999 0.0004 -0.0001 -180.0 -179.9998 0.0002 0.0001 -179.9998 -179.9998 0.0002 0.0 180.0 179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9480 LenP2D= 30290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.69D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.01335 0.01503 0.01530 0.01652 0.01670 0.01704 0.01713 0.01729 0.01807 0.01847 0.01896 0.01902 0.01925 0.01978 0.02005 0.02027 0.02067 0.02077 0.02082 0.02125 0.02126 0.02149 0.02151 0.02166 0.02172 0.02201 0.02243 0.07184 0.07288 0.13195 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16028 0.16164 0.20258 0.22022 0.22364 0.22623 0.22655 0.23581 0.23686 0.24511 0.24727 0.24771 0.25000 0.25014 0.25105 0.26241 0.27457 0.29485 0.33346 0.33705 0.33725 0.33846 0.34732 0.34755 0.34849 0.34923 0.34938 0.34955 0.35051 0.35121 0.35216 0.35825 0.36276 0.37098 0.37705 0.38717 0.38813 0.39126 0.40392 0.40808 0.41030 0.41926 0.43141 0.45094 0.45774 0.47010 0.47496 0.48393 0.49716 0.50350 0.51816 0.56075 RFO step: Lambda=-9.32595390D-07. 1 2 0.00126277 0.00000052 0.00000022 0.00000005 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 3.44975 3.42737 2.56533 2.61662 2.76632 2.62190 2.72685 2.73767 2.70964 2.70196 2.70521 2.71136 2.73123 2.68918 2.66386 2.06555 2.62944 2.06625 2.07172 2.64644 2.06905 2.71948 2.86766 2.63772 2.07272 2.07319 2.65711 2.07117 2.66758 2.06932 2.69055 2.06996 2.07026 2.09115 2.08376 2.09114 1.55954 2.07349 2.05706 1.96057 2.26556 2.03301 2.13501 2.11517 2.04910 2.07486 2.15922 2.13399 2.06731 2.08188 1.95986 2.07592 2.24740 1.95185 2.20785 2.12349 1.99297 2.15157 2.13864 2.08147 2.09588 2.10584 2.09332 2.08516 2.10471 2.11701 2.04801 2.11817 2.07303 2.12269 2.08747 2.10176 2.07976 2.10166 2.11783 2.07283 2.09252 2.08666 2.09118 2.10535 2.06584 2.11386 2.10348 2.10548 2.09269 2.08502 2.10898 2.08532 2.08888 1.93954 1.94690 1.93950 1.88368 1.86731 1.88372 -3.14132 0.00005 0.00003 3.14154 3.14103 -0.00035 0.00006 -3.14140 0.00096 -3.14084 -3.14036 0.00103 -0.00011 -3.14159 3.14122 -0.00026 0.00033 -3.14116 -3.14104 0.00065 0.00024 -3.14149 -3.14134 0.00012 -0.00025 3.14133 3.14133 -0.00028 0.00000 3.14151 -3.14157 -0.00007 3.14130 -0.00019 -0.00016 3.14153 -0.00010 3.14157 3.14144 -0.00007 0.00014 -3.14157 -3.14140 0.00008 0.00003 -3.14158 3.14156 -0.00005 -3.14146 0.00007 0.00005 3.14158 -0.00002 3.14159 3.14147 -0.00010 0.00008 -3.14146 3.14156 0.00003 0.00005 -3.14156 3.14159 -0.00002 -2.10264 0.00030 2.10325 1.03901 -3.14124 -1.03828 -0.00009 3.14152 3.14159 0.00002 0.00004 -3.14159 -3.14154 0.00002 0.00003 3.14157 -3.14151 0.00004 -0.00007 3.14157 3.14156 0.00002 -0.00006 0.00000 -0.00014 -0.00025 -0.00007 -0.00027 0.00001 0.00014 -0.00019 0.00002 0.00003 -0.00009 0.00010 0.00003 -0.00005 -0.00002 -0.00016 0.00001 0.00001 -0.00010 -0.00002 0.00006 -0.00006 -0.00010 0.00000 -0.00006 0.00008 -0.00005 0.00010 -0.00007 -0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00005 -0.00020 0.00005 0.00015 -0.00008 0.00001 0.00008 -0.00001 -0.00002 0.00003 0.00005 -0.00006 0.00001 0.00004 -0.00002 -0.00002 -0.00007 -0.00003 0.00010 -0.00003 0.00005 -0.00002 0.00007 -0.00001 -0.00005 -0.00006 0.00005 0.00001 -0.00008 0.00007 0.00001 0.00011 -0.00014 0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00007 -0.00004 -0.00006 0.00005 0.00001 -0.00004 0.00004 0.00001 0.00007 -0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00003 0.00007 0.00003 -0.00006 -0.00002 -0.00006 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00025 0.00003 -0.00007 -0.00008 -0.00001 -0.00001 0.00009 -0.00001 -0.00006 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00006 0.00000 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0.00003 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00018 0.00006 -0.00005 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 3.44969 3.42758 2.56514 2.61611 2.76613 2.62138 2.72680 2.73808 2.70918 2.70197 2.70530 2.71114 2.73143 2.68927 2.66370 2.06550 2.62916 2.06628 2.07175 2.64628 2.06899 2.71958 2.86754 2.63755 2.07271 2.07300 2.65729 2.07102 2.66782 2.06912 2.69040 2.06990 2.07021 2.09104 2.08369 2.09103 1.55952 2.07330 2.05626 1.96071 2.26621 2.03274 2.13495 2.11550 2.04905 2.07481 2.15932 2.13420 2.06705 2.08194 1.96003 2.07582 2.24733 1.95165 2.20764 2.12389 1.99286 2.15176 2.13857 2.08177 2.09588 2.10554 2.09310 2.08541 2.10468 2.11671 2.04835 2.11813 2.07343 2.12212 2.08764 2.10182 2.07997 2.10139 2.11766 2.07332 2.09220 2.08640 2.09147 2.10532 2.06564 2.11407 2.10348 2.10581 2.09243 2.08495 2.10881 2.08547 2.08891 1.93977 1.94728 1.93973 1.88326 1.86725 1.88330 -3.14139 -0.00006 0.00012 3.14159 3.14102 -0.00035 0.00005 -3.14140 0.00102 -3.14079 -3.14026 0.00112 -0.00002 -3.14154 3.14127 -0.00025 0.00035 -3.14115 -3.14102 0.00067 0.00026 -3.14149 -3.14133 0.00011 -0.00026 3.14132 3.14133 -0.00028 0.00001 3.14151 -3.14158 -0.00008 3.14130 -0.00020 -0.00015 3.14154 -0.00016 3.14155 3.14140 -0.00007 0.00012 -3.14154 -3.14144 0.00008 0.00002 -3.14159 3.14158 -0.00003 -3.14141 0.00010 0.00004 3.14156 -0.00002 3.14159 3.14147 -0.00010 0.00007 -3.14147 3.14156 0.00003 0.00006 -3.14155 3.14159 -0.00002 -2.10258 0.00024 2.10308 1.03907 -3.14129 -1.03845 -0.00009 3.14152 -3.14159 0.00002 0.00005 -3.14159 -3.14152 0.00002 0.00003 3.14156 -3.14149 0.00004 -0.00008 3.14158 3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000055 0.004723 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.351841e-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 R36 1 1 2 2 3 3 4 5 5 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 4 6 4 9 10 6 11 14 12 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 1.8255 1.8137 1.3575 1.3847 1.4639 1.3875 1.443 1.4487 1.4339 1.4298 1.4315 1.4348 1.4453 1.4231 1.4097 1.093 1.3914 1.0934 1.0963 1.4004 1.0949 1.4391 1.5175 1.3958 1.0968 1.0971 1.4061 1.096 1.4116 1.095 1.4238 1.0954 1.0955 1.1066 1.1027 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 A58 A59 3 4 1 1 4 2 2 3 6 6 11 2 2 5 8 8 9 1 1 7 3 3 7 4 4 11 5 5 10 6 6 13 12 12 15 5 5 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 4 9 9 3 10 10 11 14 14 5 12 12 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 89.3548 118.802 117.861 112.3322 129.8067 116.4828 122.3269 121.1903 117.4048 118.881 123.7142 122.2689 118.4482 119.2829 112.2915 118.9417 128.7667 111.8328 126.5003 121.6668 114.1886 123.2761 122.5353 119.2592 120.0853 120.6555 119.9382 119.4709 120.5909 121.2959 117.342 121.3621 118.7758 121.6212 119.603 120.4218 119.1617 120.4165 121.3427 118.7645 119.8928 119.5566 119.8158 120.6276 118.3641 121.1153 120.5206 120.6352 119.9022 119.4626 120.8355 119.4803 119.6841 111.1275 111.5492 111.1251 107.9269 106.989 107.929 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 4 4 1 1 9 9 1 1 4 4 2 2 3 3 11 11 14 14 6 6 14 14 6 6 11 11 2 2 5 5 9 9 16 16 8 8 16 16 8 8 9 9 1 1 7 7 4 4 22 22 6 6 24 24 12 12 20 20 12 12 12 15 15 15 5 5 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 5 5 5 5 5 5 5 5 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 4 4 6 6 4 4 4 4 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 14 14 14 14 12 12 12 12 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 4 9 7 17 3 10 5 12 2 10 2 10 7 21 7 21 11 22 11 22 2 12 2 12 10 23 10 23 15 25 15 25 13 24 13 24 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 -179.9844 0.0026 0.0018 179.9972 179.968 -0.0201 0.0035 -179.9891 0.055 -179.9567 -179.9293 0.0589 -0.0064 -179.9997 179.9786 -0.0147 0.0192 -179.9751 -179.9684 0.0373 0.0136 -179.994 -179.9855 0.007 -0.0143 179.9848 179.9848 -0.0162 0.0002 179.9951 -179.9988 -0.004 179.9834 -0.0108 -0.0094 179.9965 -0.0056 179.9987 179.9914 -0.0043 0.0078 -179.9988 -179.9889 0.0045 0.0017 -179.9991 179.9981 -0.0027 -179.9924 0.0042 0.0027 179.9992 -0.001 180.0 179.9932 -0.0058 0.0044 -179.9924 179.9984 0.0016 0.003 -179.9982 179.9999 -0.0013 -120.4726 0.017 120.5075 59.5306 -179.9798 -59.4893 -0.0053 179.9959 -180.0 0.0011 0.0024 -179.9999 -179.9967 0.0009 0.0016 179.9988 -179.9951 0.0022 -0.0041 179.9986 179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:20,18,19,16,17,15,14,11,10,12,9,13,5,7,4,6,8,3,2,1/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;;s2s5;;s1s7;s3s7;s4;s5s10;s6;s12;s5;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.878965 0.000000 1.763392 2.374274 0.000000 2.755471 1.340720 1.457001 0.000000 5.257448 2.457066 4.236813 2.780309 0.000000 4.253161 1.388057 3.659518 2.347745 1.426122 0.000000 2.602096 4.673830 2.345413 3.773706 6.541732 5.997651 0.000000 1.745637 4.452148 2.527629 3.933867 6.666066 5.839376 1.415582 0.000000 2.596501 3.686976 1.358815 2.560334 5.244042 4.892978 1.452206 2.385097 0.000000 4.109930 2.438780 2.522420 1.437807 2.423763 2.784172 4.519198 5.030238 3.096485 0.000000 5.169799 2.826686 3.761675 2.420547 1.426666 2.446286 5.873963 6.289145 4.463604 1.372376 0.000000 4.966605 2.423331 4.795433 3.646551 2.473722 1.431926 7.065644 6.675512 6.107806 4.216077 3.762115 0.000000 6.333116 3.681061 6.043806 4.778229 2.830509 2.431309 8.354736 8.030301 7.312771 5.050669 4.256099 1.375363 0.000000 6.605807 3.742314 5.663381 4.207966 1.429615 2.457210 7.971319 8.070508 6.665804 3.750894 2.512416 2.826912 2.439790 0.000000 7.047256 4.198873 6.407459 5.000481 2.430496 2.811122 8.752474 8.650479 7.549569 4.853774 3.752303 2.435910 1.435926 1.369755 0.000000 3.943902 6.058972 3.701171 5.082645 7.810435 7.360011 1.407216 2.435985 2.571845 5.640181 7.012443 8.462271 9.738676 9.234925 10.082395 0.000000 2.824530 5.684363 3.914779 5.294656 7.986702 7.067805 2.458253 1.396105 3.705189 6.424830 7.672441 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10.166750 3.958858 1.095037 3.459404 2.182161 10.123879 5.599228 7.207483 9.229078 7.341721 10.631928 11.247218 5.054871 0.000000 5.709528 8.158668 5.817109 7.238715 10.015496 9.488547 3.439360 3.906418 4.743761 7.824928 9.216344 10.523824 11.865045 11.442795 12.270503 2.170841 3.450486 1.095378 2.182008 13.021666 5.068791 7.321702 9.814952 10.321812 11.963967 13.354772 2.510529 4.354488 0.000000 5.050384 7.932826 5.934701 7.383581 10.171112 9.317458 3.929068 3.417730 5.362041 8.359244 9.698157 10.071931 11.469312 11.579542 12.152631 3.445277 2.171404 2.184538 1.095533 12.405533 6.108493 8.171303 10.504806 9.618690 12.291708 13.248667 4.353312 2.506895 2.505072 0.000000 8.116404 5.645989 8.024078 6.827686 4.885457 4.513559 10.329443 9.898595 9.342021 7.141819 6.298490 3.280511 2.176669 4.191024 2.867698 11.737155 10.932980 12.616321 12.252423 1.106587 9.722075 8.208443 6.855478 3.559702 4.948168 2.786323 12.209117 10.818615 13.689188 13.093139 0.000000 7.060078 4.948901 7.277357 6.264636 4.916356 4.091360 9.481327 8.873481 8.652628 6.886260 6.314353 2.662002 2.178974 4.648471 3.481214 10.904378 9.793868 11.660227 11.159950 1.102681 9.189520 7.979533 7.079249 2.442939 5.613881 3.813863 11.490379 9.570585 12.750861 11.935736 1.786507 0.000000 8.116475 5.646026 8.023857 6.827607 4.885360 4.513600 10.328844 9.898262 9.341479 7.141737 6.298399 3.280677 2.176634 4.190781 2.867377 11.736323 10.932636 12.615502 12.251830 1.106582 9.721368 8.208386 6.855389 3.560024 4.947832 2.785800 12.208131 10.818470 13.688232 13.092549 1.778944 1.786527 0.000000 1.0273255 0.1337891 0.1184618 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 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= 9425 LenP2D= 30075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.95D-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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1145.10460848153 -1145.18094783585 -0.076339354312 -1145.37096645233 -0.190018616485 -1144.80542837913 0.565538073196 -1145.37944391868 -0.574015539542 -1145.44612451578 -0.066680597105 -1145.44717732898 -0.001052813195 -1145.44721399997 -0.000036670989 -1145.44724440089 -0.000030400927 -1145.44737206877 -0.000127667882 -1145.44737213866 -0.000000069889 -1145.44737225532 -0.000000116662 -1145.44737246306 -0.000000207736 -1145.44737250241 -0.000000039349 -1145.44737250349 -0.000000001080 -1145.44737250357 -0.000000000076 -1145.44737250355 0.000000000016 -1145.44737250354 0.000000000011 -1145.44737250 18 1.141477567392e+03 -5.581862669749e+03 1.844984565307e+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. 6.49714899e-01 7.85435253e-01 -1.05750148e-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 0.024022284 -0.041695346 0.000390955 0.011270300 -0.010272074 0.000079897 0.018871844 0.003100608 -0.000098918 -0.005180202 0.007774303 -0.000061826 0.008372775 0.006715475 -0.000101750 -0.011070731 -0.011460417 0.000157919 0.006417191 0.016649416 -0.000209755 -0.006456850 0.005773611 -0.000041051 -0.026711277 0.009486923 -0.000024159 -0.013071328 -0.002546204 0.000065658 0.011446475 0.004742376 -0.000090167 -0.017829775 0.004474596 0.000006178 0.013903644 0.001513776 -0.000061406 -0.011051402 0.015493070 -0.000130413 0.006421073 -0.012956996 0.000117108 -0.000182095 0.006645616 -0.000076150 0.003465071 -0.009615806 0.000097889 -0.011376516 0.002669745 0.000000469 -0.010698852 -0.003167372 0.000070503 0.005808449 -0.010877576 0.000097176 0.002299831 0.007539870 -0.000086390 -0.002324609 0.004087158 -0.000031301 0.001212280 0.003716612 -0.000042917 -0.001127875 -0.001791354 0.000024022 0.002212304 0.004426787 -0.000056059 0.005197342 0.000799387 -0.000025061 -0.001044418 0.005521394 -0.000056891 0.000093917 -0.004665796 0.000051027 -0.004106959 0.001837959 -0.000006460 -0.003204251 -0.003036172 0.000043210 0.003656806 0.000494023 0.002995992 -0.002870989 -0.001812668 0.000029270 0.003636545 0.000435077 -0.003026600 0.041695346 0.008330834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.45676766684 -1145.45680325656 -0.000035589722 -1145.45679267302 0.000010583541 -1145.45680847976 -0.000015806737 -1145.45680959330 -0.000001113536 -1145.45680961019 -0.000000016890 -1145.45680962457 -0.000000014387 -1145.45680962522 -0.000000000644 -1145.45680962535 -0.000000000136 -1145.45680962538 -0.000000000030 -1145.45680962538 0.000000000007 -1145.45680963 11 1.140529226394e+03 -5.545748676144e+03 1.827495280645e+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. (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 -88.106823 -13.998876 -9.958632 -9.944696 -9.941417 -9.935318 -9.927376 -9.925678 -9.924958 -9.921244 -9.920571 -9.916029 -9.914821 -9.913171 -9.912736 -9.910614 -9.909879 -9.907257 -9.904108 -9.896650 -7.707653 -5.729821 -5.725250 -5.718518 -0.872016 -0.811988 -0.781498 -0.754280 -0.740824 -0.709168 -0.698576 -0.683768 -0.658745 -0.648479 -0.630678 -0.595659 -0.564117 -0.548471 -0.545355 -0.527430 -0.513917 -0.468722 -0.462802 -0.459806 -0.448054 -0.416030 -0.413719 -0.403130 -0.394763 -0.390635 -0.383565 -0.381536 -0.375021 -0.371617 -0.360789 -0.352460 -0.348856 -0.342814 -0.320389 -0.315315 -0.314411 -0.313380 -0.310940 -0.293175 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2.576459 2.209172 2.435052 2.211046 2.920926 3.076609 3.100435 3.093880 2.653493 2.440017 2.173751 2.188358 2.198817 2.308014 2.744290 2.266127 2.062277 2.150613 2.071304 2.320821 2.686358 3.052844 2.839007 2.925593 2.878153 2.743269 2.923978 2.941702 2.947590 2.970415 2.921101 2.843585 2.941580 2.824586 2.847277 2.527467 2.931794 2.865020 2.750662 2.615611 2.868466 2.663694 2.891968 2.991630 2.995244 2.860603 2.570192 2.784077 2.814013 2.864888 2.951492 2.904088 3.025396 4.012671 13.837746 13.883363 13.864502 29.871873 57.410752 57.409588 57.412863 57.407137 57.412199 57.410603 57.403829 57.405993 57.401008 57.395496 57.397210 57.397168 57.397499 57.401149 57.395960 57.388076 57.381096 57.383568 80.067901 495.452624 1.140529226394D+03 PT1263.200S Fri Feb 9 10:28:08 2018 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 0.343095 -0.053459 -0.222665 0.194360 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0.05823 0.00326 -0.00522 -0.01527 -0.03164 -0.05254 0.02329 0.00434 0.01628 -0.00825 -0.05034 0.00479 -0.00109 -0.02702 -0.11699 -0.02962 0.00371 0.00396 -0.00620 -0.00021 0.00131 -0.01004 -0.00931 0.00391 -0.00603 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 0.97927 1.00515 1.09452 0.87931 1.79094 1.79557 1.80781 0.21148 0.21086 0.20936 0.61012 0.66851 0.81929 0.32640 0.47390 0.86116 1.15974 0.83027 0.88305 0.77671 0.95235 1.12477 0.84764 -0.04586 0.24136 0.29001 1.17443 0.81375 0.74240 0.70715 0.93361 0.82346 0.81640 -0.04495 -0.03860 0.28817 1.17438 0.81383 0.76714 0.38069 0.90354 0.89745 0.77434 -0.13620 0.01498 0.20184 1.17433 0.81389 0.75690 0.41105 0.92539 0.91167 0.77936 -0.18195 -0.24130 0.21107 1.17437 0.81380 0.76522 0.40619 0.87192 0.93275 0.77652 0.08981 0.02792 0.21548 1.17435 0.81388 0.75688 0.38436 0.92645 0.89313 0.79372 -0.16937 -0.38194 0.20604 1.17440 0.81378 0.73811 0.72532 0.86171 0.91896 0.80405 0.02665 0.06248 0.28035 1.17431 0.81395 0.74357 0.57718 0.90292 0.93705 0.79185 0.08017 0.17008 0.24039 1.17435 0.81403 0.75180 0.52523 0.93662 0.91679 0.77088 0.04926 0.11413 0.24659 1.17440 0.81397 0.75423 0.55547 0.93154 0.93849 0.73620 0.03950 0.14188 0.23830 1.17438 0.81393 0.75211 0.56872 0.92116 0.93454 0.76149 0.10865 0.26033 0.23611 1.17444 0.81402 0.75955 0.39709 0.92069 0.90229 0.74306 -0.18997 -0.19942 0.21488 1.17437 0.81402 0.75188 0.55555 0.91374 0.94275 0.75961 0.06463 0.17876 0.24981 1.17439 0.81403 0.75049 0.57096 0.93875 0.91148 0.75902 0.19735 0.00698 0.24729 1.17437 0.81406 0.75094 0.55197 0.91039 0.93994 0.76337 0.05952 0.20706 0.24927 1.17436 0.81409 0.74990 0.54132 0.90472 0.94312 0.77232 -0.02798 0.16866 0.23176 1.17441 0.81416 0.75431 0.51800 0.93463 0.90983 0.76218 0.13127 -0.01576 0.25185 1.17442 0.81416 0.75587 0.52863 0.92466 0.91746 0.75698 0.09352 0.02395 0.24973 1.17419 0.81431 0.72325 0.73418 0.91379 0.89478 0.92438 0.21430 0.19299 0.22255 0.51326 0.23906 0.51622 0.25622 0.51496 0.24080 0.51267 0.21581 0.51539 0.25044 0.51546 0.25232 0.51573 0.24420 0.51436 0.24102 0.51578 0.25714 0.51543 0.25561 0.50723 0.26176 0.51097 0.25636 0.50723 0.26178 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 0.287981 -0.060034 -0.215825 0.208015 0.439579 -0.073977 0.602505 -0.405817 -0.431476 -0.299680 -0.323983 -0.531421 0.463361 -0.405124 -0.370728 -0.420904 -0.272270 -0.234864 -0.239378 -0.808732 0.247681 0.227558 0.244234 0.271520 0.234172 0.232216 0.240065 0.244624 0.227077 0.228954 0.231007 0.232671 0.230991 0.00000 5.91452252e-01 8.09417957e-01 -1.16477227e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5033 2.0573 -0.0296 2.5482 -93.2536 -106.9125 -131.4159 -0.8098 -0.0365 -0.1671 17.2738 3.6148 -20.8886 -0.8098 -0.0365 -0.1671 53.0469 51.0055 -20.2177 7.7051 -4.8557 -4.7818 17.4508 10.8432 -5.6860 0.1561 -8892.8877 -1343.8780 -157.6974 -20.7965 12.9850 34.2993 7.3022 20.8740 9.9722 -1720.7798 -1920.5887 -300.2500 -2.6200 4.1685 -15.8182 0 -1145.4568096 2.948E-9 9.384E-5 12.8426153,2.687516,-15.5301314,-0.6020622,-0.0271514,-0.1242185 C01 [X(C18H13N1S1)] 0.5914523 0.809418 -0.0116477 @ 0.000083828 0.000053496 -0.000003729 0.000121592 0.000053079 -0.000002111 -0.000235019 0.000219398 0.000000837 0.000026861 -0.000147470 0.000002321 -0.000096304 0.000263755 -0.000003806 -0.000270947 -0.000027400 0.000002755 0.000022495 -0.000201906 0.000001485 -0.000184921 0.000107808 0.000002167 0.000319911 -0.000090429 -0.000002363 0.000213379 -0.000078446 0.000000927 -0.000006256 -0.000103296 0.000001350 0.000028551 -0.000203728 0.000000789 -0.000113423 0.000081358 0.000000049 0.000038156 -0.000088223 0.000001217 0.000110035 0.000071691 -0.000000867 0.000031576 0.000214814 -0.000002618 0.000203103 -0.000127610 0.000001311 0.000008105 -0.000157281 0.000001464 -0.000156191 0.000070018 0.000000205 -0.000115080 0.000109217 -0.000000134 -0.000034556 -0.000017904 -0.000000076 0.000009102 0.000020935 0.000000106 -0.000011127 0.000015699 -0.000000123 0.000032251 0.000007085 -0.000000428 0.000029765 -0.000013156 -0.000000049 -0.000070942 0.000046233 -0.000000383 -0.000015589 -0.000052712 0.000001002 -0.000023950 0.000067067 -0.000000906 0.000026768 0.000004604 -0.000000016 0.000005355 0.000021302 -0.000000553 -0.000021657 -0.000049820 -0.000024760 0.000067131 -0.000018214 0.000000065 -0.000022002 -0.000049963 0.000024871 262.2642999999998 AuxInfo=1/0/N:20,18,19,16,17,15,14,11,10,12,9,13,5,7,4,6,8,3,2,1/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;;s2s5;;s1s7;s3s7;s4;s5s10;s6;s12;s5;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000251362 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:20,18,19,16,17,15,14,11,10,12,9,13,5,7,4,6,8,3,2,1/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;;s2s5;;s1s7;s3s7;s4;s5s10;s6;s12;s5;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-9641.inp" -scrdir="/scratch/" chk=000251362-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 000251362 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| 0.000321 0.000094 0.005100 0.002338 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.015559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.2673345304 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:20,18,19,16,17,15,14,11,10,12,9,13,5,7,4,6,8,3,2,1/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;;s2s5;;s1s7;s3s7;s4;s5s10;s6;s12;s5;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949442 0.000000 1.825529 2.399603 0.000000 2.823687 1.357514 1.463874 0.000000 5.353204 2.481527 4.275863 2.812363 0.000000 4.319497 1.384656 3.679290 2.360365 1.448710 0.000000 2.698821 4.743031 2.378493 3.804730 6.598686 6.054803 0.000000 1.813684 4.540206 2.558796 3.981751 6.755363 5.922789 1.434791 0.000000 2.680002 3.734868 1.387451 2.582345 5.288666 4.930069 1.445307 2.391807 0.000000 4.183639 2.453581 2.532396 1.442985 2.446131 2.796260 4.525847 5.062517 3.103996 0.000000 5.262561 2.849780 3.792533 2.445610 1.433881 2.463131 5.904144 6.350969 4.491714 1.391441 0.000000 5.025467 2.419721 4.817396 3.660012 2.485320 1.431536 7.137601 6.775785 6.151051 4.227789 3.774675 0.000000 6.420596 3.711134 6.099455 4.827863 2.868380 2.468462 8.454150 8.157464 7.387697 5.100350 4.300756 1.400436 0.000000 6.697522 3.762443 5.702143 4.239744 1.429818 2.478723 8.028370 8.161874 6.710588 3.778125 2.525136 2.839498 2.471634 0.000000 7.135689 4.221111 6.455443 5.042332 2.452318 2.837066 8.831228 8.759725 7.611173 4.897147 3.787093 2.443870 1.439087 1.395822 0.000000 4.050568 6.141685 3.752291 5.126934 7.873162 7.428228 1.423055 2.461673 2.586439 5.654725 7.046052 8.547052 9.849644 9.296570 10.169262 0.000000 2.884116 5.795233 3.959620 5.359676 8.099192 7.177692 2.483818 1.409654 3.721801 6.471542 7.751404 7.901334 9.299343 9.489167 10.007085 2.863837 0.000000 4.614711 7.109026 4.801174 6.244453 9.043053 8.453486 2.444627 2.811163 3.827901 6.931706 8.319459 9.456550 10.807430 10.472803 11.254309 1.406082 2.465806 0.000000 4.155772 6.963117 4.883041 6.340958 9.142159 8.345540 2.833592 2.422912 4.267227 7.278420 8.626010 9.173526 10.562780 10.558833 11.182347 2.458550 1.411623 1.423776 0.000000 7.415536 4.967015 7.362157 6.190883 4.385460 3.869004 9.663974 9.209626 8.699031 6.586052 5.818195 2.548033 1.517498 3.847556 2.555646 11.079310 10.240110 11.943921 11.566113 0.000000 3.736242 4.246547 2.187221 2.931930 5.317277 5.256101 2.232247 3.420721 1.093042 2.916399 4.273117 6.591165 7.717683 6.687883 7.739925 2.930254 4.678763 4.312327 5.020630 9.114229 0.000000 4.576041 3.429844 2.766210 2.204450 3.444702 3.889004 4.245934 5.072612 2.810009 1.093412 2.164053 5.320412 6.176881 4.682369 5.888747 5.168707 6.463944 6.525277 7.076092 7.670220 2.257341 0.000000 6.271139 3.946089 4.693239 3.449431 2.191958 3.462669 6.628639 7.228135 5.186060 2.165783 1.096309 4.669497 4.964028 2.776820 4.163262 7.652348 8.637281 8.984476 9.418281 6.458430 4.761404 2.506863 0.000000 4.655996 2.605557 4.856146 3.959620 3.462077 2.165155 7.038390 6.463740 6.239231 4.827342 4.626803 1.094897 2.180837 3.933973 3.451873 8.461441 7.455629 9.234067 8.792896 2.788875 6.840374 5.893904 5.599836 0.000000 7.535466 4.658282 6.361305 4.908290 2.185357 3.471805 8.605120 8.887268 7.223528 4.151048 2.770133 3.936327 3.466801 1.096834 2.168314 9.796883 10.251143 11.040623 11.244321 4.723437 7.042309 4.880042 2.570046 5.030795 0.000000 8.227236 5.317910 7.543040 6.119718 3.446875 3.934075 9.916249 9.856792 8.677945 5.883819 4.683076 3.430503 2.189527 2.162933 1.097083 11.244883 11.101319 12.343608 12.279428 2.740089 8.763291 6.830287 4.880263 4.354443 2.497899 0.000000 4.882495 6.605669 4.219329 5.448327 8.058157 7.804415 2.185710 3.457862 2.878373 5.702387 7.069823 9.024724 10.265240 9.453486 10.439923 1.096013 3.959850 2.179115 3.454981 11.572549 2.798346 5.028134 7.533093 9.058288 9.839699 11.489100 0.000000 3.098379 6.034702 4.546880 5.836399 8.451042 7.386018 3.479365 2.186687 4.578303 7.076781 8.276891 7.925504 9.322631 9.792352 10.166750 3.958858 1.095037 3.459404 2.182161 10.123879 5.599228 7.207483 9.229078 7.341720 10.631928 11.247218 5.054871 0.000000 5.709528 8.158668 5.817108 7.238715 10.015497 9.488547 3.439360 3.906418 4.743761 7.824927 9.216344 10.523824 11.865045 11.442795 12.270502 2.170842 3.450486 1.095378 2.182008 13.021666 5.068791 7.321702 9.814952 10.321812 11.963967 13.354772 2.510529 4.354488 0.000000 5.050385 7.932827 5.934701 7.383582 10.171113 9.317459 3.929069 3.417731 5.362041 8.359244 9.698158 10.071932 11.469312 11.579543 12.152632 3.445278 2.171404 2.184539 1.095534 12.405534 6.108494 8.171304 10.504806 9.618691 12.291708 13.248667 4.353312 2.506896 2.505073 0.000000 8.116404 5.645989 8.024078 6.827686 4.885457 4.513559 10.329443 9.898595 9.342022 7.141820 6.298490 3.280511 2.176669 4.191024 2.867699 11.737155 10.932979 12.616321 12.252423 1.106587 9.722075 8.208443 6.855479 3.559702 4.948169 2.786324 12.209117 10.818615 13.689188 13.093139 0.000000 7.060078 4.948901 7.277357 6.264637 4.916356 4.091360 9.481327 8.873481 8.652628 6.886261 6.314353 2.662003 2.178974 4.648471 3.481215 10.904379 9.793868 11.660228 11.159950 1.102681 9.189521 7.979533 7.079248 2.442940 5.613882 3.813864 11.490380 9.570585 12.750862 11.935736 1.786507 0.000000 8.116474 5.646026 8.023857 6.827608 4.885360 4.513600 10.328844 9.898262 9.341479 7.141737 6.298399 3.280677 2.176634 4.190781 2.867378 11.736323 10.932635 12.615502 12.251830 1.106582 9.721368 8.208386 6.855389 3.560025 4.947833 2.785800 12.208132 10.818470 13.688232 13.092550 1.778945 1.786527 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:20,18,19,16,17,15,14,11,10,12,9,13,5,7,4,6,8,3,2,1/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;;s2s5;;s1s7;s3s7;s4;s5s10;s6;s12;s5;s13s14;s7;s8;s16;s17s18;s13;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0273255 0.1337891 0.1184618 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= 9425 LenP2D= 30075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.95D-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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1145.13077218864 -1145.18985418103 -0.059081992386 -1145.37796185378 -0.188107672748 -1145.39566853918 -0.017706685405 -1145.45193132928 -0.056262790093 -1145.45580436377 -0.003873034492 -1145.45658867466 -0.000784310895 -1145.45665085519 -0.000062180523 -1145.45666520228 -0.000014347096 -1145.45680771061 -0.000142508331 -1145.45680751128 0.000000199329 -1145.45680795831 -0.000000447024 -1145.45680814052 -0.000000182216 -1145.45680816453 -0.000000024004 -1145.45680816538 -0.000000000858 -1145.45680816548 -0.000000000096 -1145.45680816551 -0.000000000031 -1145.45680816550 0.000000000015 -1145.45680817 18 1.140529229455e+03 -5.545748630371e+03 1.827495258221e+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=384500090. 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 3.02D+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= 2.61D+02 2.23D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.92D+00 1.15D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.10D-03 2.38D-03. 82 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.37D-07 3.45D-05. 19 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.50D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.15D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.596 9.861 220.170 0.018 0.024 85.145 928.208 56.930 510.423 0.065 0.104 130.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2247.200S Fri Feb 9 10:37:41 2018 -88.10682 -13.99888 -9.95863 -9.94470 -9.94142 -9.93532 -9.92738 -9.92568 -9.92496 -9.92124 -9.92057 -9.91603 -9.91482 -9.91317 -9.91274 -9.91061 -9.90988 -9.90726 -9.90411 -9.89665 -7.70765 -5.72982 -5.72525 -5.71852 -0.87202 -0.81199 -0.78150 -0.75428 -0.74082 -0.70917 -0.69858 -0.68377 -0.65874 -0.64848 -0.63068 -0.59566 -0.56412 -0.54847 -0.54535 -0.52743 -0.51392 -0.46872 -0.46280 -0.45981 -0.44805 -0.41603 -0.41372 -0.40313 -0.39476 -0.39064 -0.38356 -0.38154 -0.37502 -0.37162 -0.36079 -0.35246 -0.34886 -0.34281 -0.32039 -0.31531 -0.31441 -0.31338 -0.31094 -0.29317 -0.28259 -0.27715 -0.25348 -0.23837 -0.21330 -0.20894 -0.20151 -0.19172 -0.09573 -0.06899 -0.03763 -0.03402 -0.01873 0.00214 0.00482 0.05318 0.05810 0.09226 0.09418 0.09459 0.10568 0.10810 0.11756 0.12450 0.12718 0.13111 0.13642 0.14049 0.14465 0.15333 0.15895 0.17478 0.17723 0.17972 0.19326 0.20710 0.21413 0.21935 0.22409 0.23038 0.24324 0.24399 0.24994 0.25579 0.25677 0.26023 0.26276 0.27113 0.29028 0.29214 0.29695 0.31178 0.31925 0.31946 0.32618 0.33496 0.33524 0.34078 0.34469 0.35052 0.35342 0.35932 0.36277 0.36446 0.36781 0.37458 0.38212 0.38801 0.38900 0.38961 0.39827 0.40307 0.40421 0.40504 0.41476 0.41567 0.42620 0.42693 0.43069 0.44504 0.44669 0.45114 0.46539 0.47572 0.48834 0.50334 0.50722 0.50928 0.51306 0.53495 0.54228 0.55328 0.58236 0.58682 0.59137 0.60111 0.60904 0.62310 0.63525 0.63965 0.65374 0.68323 0.69507 0.70198 0.71081 0.72058 0.72653 0.75270 0.77096 0.78489 0.81911 0.83603 0.86545 0.89102 0.90390 0.91112 0.93263 0.94277 0.96137 0.96407 0.96843 0.97211 0.99903 1.00831 1.01786 1.04376 1.05640 1.06189 1.06449 1.09061 1.11097 1.13718 1.15573 1.17903 1.19068 1.20051 1.22212 1.24185 1.27351 1.29478 1.33176 1.36287 1.43578 1.44909 1.46927 1.50873 5.10598 5.14899 5.28375 7.58188 22.27048 22.38013 22.45730 22.50156 22.53188 22.56041 22.56842 22.58546 22.62710 22.63018 22.66663 22.67906 22.70855 22.71940 22.74107 22.76481 22.77846 22.79546 31.56825 191.86558 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 0.287974 -0.060029 -0.215815 0.208004 0.439583 -0.073977 0.602508 -0.405817 -0.431475 -0.299674 -0.323986 -0.531420 0.463355 -0.405125 -0.370726 -0.420905 -0.272272 -0.234864 -0.239378 -0.808731 0.247681 0.227557 0.244235 0.271520 0.234171 0.232216 0.240066 0.244625 0.227077 0.228953 0.231006 0.232671 0.230993 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 0.287974 -0.060029 -0.215815 0.208004 0.439583 -0.073977 0.602508 -0.405817 -0.183794 -0.072117 -0.079751 -0.259901 0.463355 -0.170953 -0.138510 -0.180840 -0.027647 -0.007787 -0.010425 -0.114061 0.00000 -5.89630139e-01 8.10829473e-01 8.57655479e-04 4.83595603e+02 9.86130103e+00 2.20169549e+02 1.78355373e-02 2.43305601e-02 8.51453166e+01 -0.0013 -0.0005 0.0007 1.7028 2.9274 5.7028 32.1014 46.9354 63.8274 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 32.0150 46.9285 63.8264 77.2334 111.5443 121.6824 193.0576 203.1921 228.5034 230.0932 270.7215 309.5848 326.7907 381.1225 412.6969 434.5277 437.8196 470.3157 478.2635 479.8567 499.7801 523.7288 560.9762 601.5280 610.2104 616.6993 658.5531 685.5509 688.5715 722.8710 737.5022 758.5052 760.8437 794.9082 808.4730 837.1735 847.9964 854.5129 880.4920 890.0436 908.8585 935.4677 947.3022 965.0396 971.5290 981.9844 983.2336 1012.9702 1019.4321 1046.6565 1050.4069 1120.0164 1128.9292 1161.0059 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