Gaussian 09 GINC-KIMIK2031 CBGUSER 000225629 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.2642999999998 0 1 AuxInfo=1/0/N:14,15,19,10,18,11,13,9,20,3,8,16,6,4,12,17,7,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s2;s1s16;s17;s18;s1s19;s3;s3;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23905.inp" -scrdir="/scratch/" chk=000225629.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225629 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 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 20 17 20 12 16 4 6 21 22 5 8 7 9 7 10 11 12 23 13 24 14 25 15 26 13 27 15 28 29 17 30 18 19 31 20 32 33 1.7492 1.7386 1.4288 1.2981 1.5117 1.5116 1.1066 1.1071 1.4318 1.3808 1.4679 1.3867 1.4307 1.3838 1.387 1.4174 1.0879 1.404 1.0882 1.408 1.0865 1.4068 1.0868 1.4041 1.0876 1.3945 1.0889 1.0886 1.4548 1.1056 1.3674 1.4438 1.0854 1.3616 1.0826 1.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 12 4 4 4 6 6 21 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 2 2 17 1 1 16 17 17 19 18 18 20 1 1 19 1 2 3 3 3 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 16 6 21 22 21 22 22 5 8 8 7 9 9 7 10 10 6 11 11 12 23 23 13 24 24 14 25 25 15 26 26 8 13 13 12 27 27 15 28 28 14 29 29 17 30 30 16 18 18 19 31 31 20 32 32 19 33 33 92.9227 122.0319 103.0045 111.8677 111.7274 111.9211 111.8354 106.6068 110.1912 128.6933 121.1154 108.2728 120.4897 131.2371 110.2291 129.0337 120.7371 108.3023 131.179 120.5187 117.874 122.0821 120.0419 118.9097 120.9318 120.1584 118.3783 121.3199 120.3019 118.457 121.0742 120.4688 116.6456 121.9185 121.2751 120.3329 119.4798 120.1745 120.9924 119.1745 119.8332 120.9166 119.2499 119.8335 118.9039 125.4153 115.6784 119.71 109.9235 130.3665 113.2646 124.1159 122.6195 113.5714 121.4797 124.9489 110.3178 121.1848 128.4974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 20 20 17 17 16 16 12 12 6 6 21 21 22 22 4 4 21 21 22 22 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 23 23 5 5 24 24 6 6 25 25 7 7 26 26 2 2 8 8 10 10 28 28 2 2 30 30 1 1 16 16 17 17 31 31 18 18 32 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 20 20 12 12 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 18 19 33 8 13 17 30 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 23 12 23 6 11 6 11 13 24 13 24 5 11 5 11 14 25 14 25 15 26 15 26 2 13 2 13 12 27 12 27 15 28 15 28 14 29 14 29 9 27 9 27 11 29 11 29 1 18 1 18 19 31 19 31 20 32 20 32 1 33 1 33 -179.9188 0.0401 -0.0252 179.9807 -130.3468 54.2072 -178.802 1.7833 -0.0912 -179.9492 -120.4593 59.6827 120.1048 -59.7532 0.0844 -179.9516 120.4159 -59.6201 -120.0373 59.9267 0.0664 -179.748 179.9369 0.1225 -179.8418 0.671 0.3138 -179.1733 -0.0108 179.9869 179.7765 -0.2258 -0.558 179.5332 179.6764 -0.2324 -0.0488 179.9532 179.9837 -0.0143 -179.9625 0.0131 -0.0018 179.9738 -179.978 0.0568 0.0196 -179.9457 -175.7942 -0.3168 3.7038 179.1813 0.5547 179.2542 -179.5358 -0.8363 0.0122 179.9927 -179.9637 0.0168 -0.0093 -179.9872 179.9562 -0.0217 175.1195 -3.5708 -0.1176 -178.808 -0.0068 179.971 -179.9872 -0.0093 -177.0047 3.046 2.466 -177.4833 -0.0444 179.9706 179.9087 -0.0763 0.0268 -179.9712 -179.9879 0.0141 0.0045 179.998 -179.9977 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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= 9216 LenP2D= 29613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.25D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00805 0.00891 0.01327 0.01356 0.01504 0.01576 0.01695 0.01706 0.01811 0.01851 0.01904 0.01958 0.02006 0.02030 0.02036 0.02043 0.02082 0.02086 0.02127 0.02136 0.02151 0.02160 0.02166 0.02181 0.02188 0.02280 0.03346 0.04368 0.04873 0.07095 0.08519 0.09316 0.12485 0.15365 0.15994 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16082 0.16166 0.21594 0.21999 0.22257 0.22298 0.22628 0.22821 0.23339 0.23737 0.24447 0.24592 0.24903 0.25012 0.25094 0.27605 0.28281 0.30218 0.30467 0.30664 0.32911 0.32968 0.33217 0.34952 0.34979 0.35041 0.35081 0.35124 0.35166 0.35203 0.35331 0.35379 0.35730 0.36199 0.36512 0.37492 0.38563 0.39221 0.40879 0.41601 0.41885 0.43314 0.43637 0.45293 0.45870 0.46708 0.46861 0.48112 0.48348 0.48756 0.54624 0.67282 RFO step: Lambda=-5.93121337D-07. 1 2 3 0.00187881 0.00000177 0.00000000 0.00000066 0.00000028 0.00000028 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 D87 D88 3.43378 3.37927 2.67862 2.48639 2.88133 2.88206 2.09333 2.09329 2.70373 2.64485 2.78258 2.67187 2.70250 2.65565 2.67114 2.69568 2.06877 2.66162 2.07085 2.68010 2.07149 2.67183 2.07094 2.70428 2.07143 2.67913 2.07072 2.07082 2.74364 2.09698 2.64098 2.71116 2.06307 2.62845 2.06462 2.05693 1.57473 2.12263 1.79647 1.95198 1.95181 1.95315 1.95361 1.85926 1.91741 2.25834 2.10736 1.89714 2.09552 2.29034 1.91951 2.26062 2.10306 1.89424 2.28643 2.10251 2.08669 2.13483 2.06162 2.08240 2.10727 2.09345 2.07684 2.10914 2.09720 2.07378 2.11072 2.09868 2.03777 2.16028 2.08417 2.10954 2.08773 2.08509 2.10405 2.09138 2.08775 2.10613 2.09086 2.08619 2.11012 2.13958 2.03314 2.08951 1.92959 2.26408 1.98593 2.11559 2.18167 1.98210 2.15864 2.14244 1.95243 2.07802 2.25274 3.13948 0.00240 -0.00317 3.13816 -2.64935 0.54006 -3.07347 0.09710 0.00205 -3.12664 -2.09746 1.05703 2.10203 -1.02666 -0.00062 3.14115 2.09808 -1.04333 -2.09936 1.04241 -0.00272 -3.12585 3.12727 0.00414 -3.12973 0.00225 0.02598 -3.12523 0.00229 -3.14052 3.12264 -0.02017 -0.01946 3.10924 -3.13780 -0.00910 -0.00096 -3.14149 3.14047 -0.00005 3.14117 -0.00039 -0.00023 3.14140 -3.13983 0.00145 0.00042 -3.14149 -3.13632 -0.04035 0.01449 3.11046 0.00465 3.10232 -3.12416 -0.02648 0.00014 -3.14140 -3.14148 0.00016 -0.00050 3.14148 3.14140 0.00020 3.11786 0.02012 0.02529 -3.07245 0.00023 3.14143 -3.14142 -0.00021 -3.10239 0.03371 0.01193 -3.13516 -0.00110 -3.14098 -3.13760 0.00570 -0.00134 -3.14104 3.13846 -0.00123 0.00319 -3.13811 -3.14028 0.00161 0.00003 0.00005 -0.00003 -0.00014 0.00003 0.00003 0.00000 0.00001 0.00005 0.00002 0.00002 0.00002 -0.00001 0.00005 0.00006 0.00003 0.00002 0.00011 0.00001 0.00004 0.00003 0.00004 0.00003 -0.00008 0.00004 0.00004 0.00002 0.00002 0.00003 0.00007 0.00008 -0.00005 0.00002 0.00013 0.00003 0.00003 -0.00008 -0.00025 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00014 -0.00020 0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 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0.00006 0.00003 0.00027 0.00002 0.00002 -0.00021 -0.00021 0.00009 -0.00011 0.00005 -0.00016 0.00003 0.00004 0.00008 0.00010 -0.00014 0.00000 0.00012 0.00026 0.00019 0.00016 -0.00006 -0.00009 0.00028 0.00013 0.00028 0.00013 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00015 -0.00011 -0.00036 -0.00022 -0.00037 -0.00023 -0.00006 -0.00010 -0.00003 -0.00007 -0.00097 -0.00039 0.00070 0.00128 0.00082 0.00053 0.00029 -0.00001 0.00025 -0.00021 0.00055 0.00010 -0.00122 -0.00039 -0.00077 0.00005 3.43370 3.37933 2.67870 2.48617 2.88140 2.88212 2.09333 2.09332 2.70385 2.64488 2.78263 2.67184 2.70248 2.65572 2.67121 2.69567 2.06882 2.66186 2.07089 2.68019 2.07157 2.67193 2.07100 2.70410 2.07151 2.67918 2.07076 2.07086 2.74374 2.09717 2.64109 2.71107 2.06310 2.62866 2.06469 2.05698 1.57444 2.12184 1.79651 1.95194 1.95186 1.95320 1.95356 1.85922 1.91737 2.25838 2.10736 1.89711 2.09559 2.29031 1.91948 2.26066 2.10304 1.89430 2.28640 2.10248 2.08656 2.13497 2.06162 2.08232 2.10746 2.09334 2.07692 2.10921 2.09706 2.07383 2.11081 2.09855 2.03831 2.15951 2.08439 2.10946 2.08786 2.08503 2.10398 2.09131 2.08790 2.10612 2.09077 2.08630 2.11052 2.13927 2.03309 2.08944 1.92991 2.26383 1.98580 2.11595 2.18143 1.98192 2.15856 2.14270 1.95271 2.07811 2.25237 3.13871 0.00115 -0.00177 3.13883 -2.64880 0.54061 -3.07244 0.09635 0.00192 -3.12651 -2.09765 1.05711 2.10189 -1.02654 -0.00061 3.14121 2.09810 -1.04327 -2.09941 1.04241 -0.00254 -3.12585 3.12722 0.00391 -3.12988 0.00235 0.02611 -3.12484 0.00212 -3.14046 3.12268 -0.01990 -0.01944 3.10926 -3.13800 -0.00931 -0.00087 3.14158 3.14052 -0.00021 3.14120 -0.00035 -0.00015 3.14150 -3.13997 0.00145 0.00054 -3.14123 -3.13613 -0.04019 0.01443 3.11037 0.00492 3.10245 -3.12388 -0.02635 0.00017 -3.14140 -3.14147 0.00014 -0.00052 3.14150 3.14125 0.00009 3.11750 0.01990 0.02492 -3.07268 0.00016 3.14133 -3.14145 -0.00028 -3.10336 0.03332 0.01262 -3.13388 -0.00028 -3.14045 -3.13732 0.00570 -0.00110 -3.14125 3.13901 -0.00113 0.00197 -3.13850 -3.14105 0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000041 0.007953 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.970392e-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 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 20 17 20 12 16 4 6 21 22 5 8 7 9 7 10 11 12 23 13 24 14 25 15 26 13 27 15 28 29 17 30 18 19 31 20 32 33 1.8171 1.7882 1.4175 1.3157 1.5247 1.5251 1.1077 1.1077 1.4308 1.3996 1.4725 1.4139 1.4301 1.4053 1.4135 1.4265 1.0947 1.4085 1.0958 1.4182 1.0962 1.4139 1.0959 1.431 1.0962 1.4177 1.0958 1.0958 1.4519 1.1097 1.3975 1.4347 1.0917 1.3909 1.0925 1.0885 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 17 12 4 4 4 6 6 21 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 2 2 8 9 9 12 10 10 15 11 11 14 2 2 17 1 1 16 17 17 19 18 18 20 1 1 19 1 2 3 3 3 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 16 6 21 22 21 22 22 5 8 8 7 9 9 7 10 10 6 11 11 12 23 23 13 24 24 14 25 25 15 26 26 8 13 13 12 27 27 15 28 28 14 29 29 17 30 30 16 18 18 19 31 31 20 32 32 19 33 33 90.2254 121.6178 102.9303 111.84 111.8304 111.9071 111.9339 106.5279 109.8594 129.3935 120.743 108.698 120.0645 131.2269 109.9799 129.5239 120.4962 108.5321 131.0028 120.465 119.5587 122.3168 118.1223 119.3128 120.7374 119.9457 118.9944 120.8449 120.1607 118.8187 120.9356 120.2457 116.7554 123.7748 119.4141 120.8677 119.618 119.467 120.5532 119.8275 119.6193 120.6724 119.7977 119.5299 120.9011 122.589 116.4905 119.72 110.5571 129.7223 113.7853 121.2143 125.0003 113.566 123.6811 122.7529 111.8658 119.0619 129.0722 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D87 20 20 17 17 16 16 12 12 6 6 21 21 22 22 4 4 21 21 22 22 3 3 8 8 3 3 5 5 4 4 9 9 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 4 4 23 23 5 5 24 24 6 6 25 25 7 7 26 26 2 2 8 8 10 10 28 28 2 2 30 30 1 1 16 16 17 17 31 31 18 18 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 17 17 20 20 12 12 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 18 19 33 8 13 17 30 5 8 5 8 5 8 7 10 7 10 7 10 7 9 7 9 12 23 12 23 6 11 6 11 13 24 13 24 5 11 5 11 14 25 14 25 15 26 15 26 2 13 2 13 12 27 12 27 15 28 15 28 14 29 14 29 9 27 9 27 11 29 11 29 1 18 1 18 19 31 19 31 20 32 20 32 1 33 1 179.879 0.1375 -0.1818 179.8034 -151.7967 30.9431 -176.097 5.5633 0.1174 -179.1434 -120.1758 60.5634 120.4375 -58.8234 -0.0357 179.9745 120.2113 -59.7785 -120.2847 59.7256 -0.156 -179.0983 179.1793 0.2371 -179.3202 0.1288 1.4887 -179.0623 0.1314 -179.9386 178.9142 -1.1558 -1.1147 178.1465 -179.7825 -0.5213 -0.0552 180.0061 179.9356 -0.0031 179.9757 -0.0224 -0.0132 179.9887 -179.8989 0.083 0.024 -179.9941 -179.6976 -2.3119 0.8304 178.2161 0.2662 177.7499 -179.001 -1.5173 0.0083 -179.9887 -179.9936 0.0094 -0.0289 179.9934 179.989 0.0113 178.6405 1.153 1.449 -176.0385 0.013 179.9907 -179.99 -0.0122 -177.7538 1.9315 0.6833 -179.6314 -0.0632 -179.9652 -179.7714 0.3267 -0.077 -179.9683 179.8207 -0.0706 0.1831 -179.8003 -179.9245 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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:14,15,19,10,18,11,13,9,20,3,8,16,6,4,12,17,7,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s2;s1s16;s17;s18;s1s19;s3;s3;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.967998 0.000000 8.731231 5.026953 0.000000 7.415162 3.679661 1.511690 0.000000 7.775507 4.209714 2.414448 1.431844 0.000000 9.713615 6.035698 1.511592 2.366119 2.349589 0.000000 9.213224 5.649982 2.413986 2.350084 1.467895 1.430686 0.000000 6.192967 2.422119 2.608027 1.380839 2.449556 3.725190 3.664080 0.000000 7.005225 3.754574 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2.834893 4.765176 4.286750 1.426491 2.469795 6.169367 5.430599 0.000000 5.558772 2.512462 4.328720 2.820334 2.435729 4.741516 3.860519 2.467362 1.408467 6.111200 4.719040 1.431045 0.000000 12.067399 8.384265 3.902000 4.754404 4.270530 2.432799 2.818531 6.152802 5.417364 1.418247 2.460510 7.006201 6.679022 0.000000 11.573066 8.109469 4.329087 4.742573 3.859156 2.820137 2.433880 6.107322 4.722982 2.462849 1.413872 6.694020 6.091872 1.417735 0.000000 2.832930 1.315740 6.202340 4.786942 5.099623 7.114201 6.565680 3.598981 4.354252 8.515374 7.591250 2.386599 2.968234 9.324578 8.917936 0.000000 1.817076 2.408565 7.438223 6.088843 6.510734 8.454632 7.977022 4.801821 5.783635 9.851225 9.027471 3.724853 4.384669 10.716141 10.347918 1.451871 0.000000 2.652983 3.021419 7.855704 6.636468 7.268149 9.019752 8.709851 5.264080 6.708594 10.390978 9.856023 4.436513 5.336702 11.366233 11.125209 2.579629 1.397549 0.000000 2.642938 4.423042 9.276218 8.062158 8.667945 10.446662 10.118268 6.689390 8.042679 11.818265 11.240228 5.834300 6.649071 12.789858 12.526544 3.786281 2.372503 1.434684 0.000000 1.788232 4.935205 9.931295 8.623364 9.060415 10.996155 10.527677 7.305287 8.275109 12.388056 11.553270 6.278168 6.871525 13.268323 12.887247 3.970950 2.554429 2.364024 1.390917 0.000000 9.153228 5.358460 1.107744 2.192852 3.182677 2.194029 3.184890 3.019118 4.454029 3.022308 4.454841 4.334038 4.905148 4.330232 4.903582 6.448232 7.626837 8.018783 9.402213 10.052672 0.000000 9.386786 5.350733 1.107723 2.192715 3.184280 2.194346 3.185616 3.009282 4.447667 3.022422 4.455618 4.334686 4.900179 4.330721 4.904379 6.588992 7.721551 7.963464 9.377701 10.161286 1.775474 0.000000 6.496980 2.598075 2.963345 2.189880 3.467137 4.338750 4.548311 1.094748 3.948783 5.603301 5.934151 2.169223 3.448163 6.771262 6.907448 3.837011 4.801033 5.001661 6.398692 7.167765 3.094212 3.074329 0.000000 7.414460 4.681161 4.605756 3.462953 2.187189 4.281072 2.949075 3.950181 1.095848 5.408025 3.167769 3.460831 2.173842 5.519242 4.574357 5.058670 6.461164 7.477301 8.752005 8.864161 5.325398 5.310608 5.044148 0.000000 11.885689 7.993027 2.947335 4.324548 4.536138 2.180867 3.460699 5.581124 5.924388 1.096186 3.956102 6.766508 6.895579 2.185236 3.455082 9.093722 10.368889 10.800357 12.220060 12.871561 3.069249 3.068852 5.863126 6.402701 0.000000 9.987161 6.915110 4.609231 4.282828 2.947942 3.467134 2.188983 5.405527 3.169377 3.955828 1.095895 5.532588 4.569809 3.453018 2.181965 7.506715 8.943216 9.871521 11.211968 11.414663 5.321683 5.322534 6.409380 2.653130 5.051969 0.000000 4.977719 2.767431 5.422735 3.915733 3.429020 5.773102 4.782114 3.457507 2.170566 7.118183 5.462102 2.189232 1.096152 7.584697 6.868284 2.759928 4.067130 5.157362 6.347260 6.395638 5.992039 5.972553 4.345765 2.497354 7.942626 5.123268 0.000000 13.152743 9.452647 4.818315 5.793174 5.364794 3.427055 3.914256 7.185614 6.507305 2.181313 3.447971 8.084009 7.774759 1.095778 2.178603 10.407589 11.793395 12.421619 13.847513 14.344290 5.144290 5.144719 7.746411 6.570424 2.514032 4.350765 8.676067 0.000000 12.345455 9.020776 5.423889 5.776605 4.784341 3.915879 3.429572 7.117504 5.471499 3.450472 2.177098 7.604010 6.872825 2.177679 1.095830 9.759795 11.199391 12.031508 13.417208 13.718868 5.983551 5.984385 7.956198 5.134316 4.352872 2.510448 7.551749 2.499417 0.000000 2.907161 2.129633 6.432065 4.965506 5.004054 7.155153 6.436599 3.988994 4.064671 8.541799 7.317453 2.672416 2.751542 9.218759 8.678879 1.109677 2.185538 3.513175 4.539504 4.414083 6.683446 6.968352 4.445950 4.594944 9.212716 7.108142 2.300218 10.306363 9.444540 0.000000 3.702792 2.838466 7.272859 6.167297 6.948396 8.516489 8.341154 4.782355 6.565695 9.853589 9.556881 4.189919 5.271104 10.899336 10.765253 2.896964 2.174033 1.091728 2.246546 3.399115 7.448326 7.256204 4.369219 7.424186 10.189116 9.673628 5.283237 11.929749 11.713861 3.972005 0.000000 3.695974 5.239064 9.904315 8.773628 9.474662 11.142392 10.903751 7.383734 8.929684 12.489983 12.069295 6.651896 7.554136 13.517814 13.324656 4.763726 3.401370 2.233947 1.092549 2.184633 10.011826 9.908252 6.974722 9.677306 12.826748 12.090991 7.308909 14.558590 14.241953 5.585169 2.666815 0.000000 2.504706 6.010823 11.005558 9.692451 10.098884 12.059560 11.566151 8.382171 9.271392 13.452218 12.563546 7.337723 7.872880 14.316773 13.908434 5.000593 3.614700 3.419279 2.242311 1.088478 11.109437 11.246553 8.244627 9.812459 13.942516 12.388287 7.335418 15.394921 14.720970 5.339766 4.414846 2.669092 0.000000 1.4483378 0.0980629 0.0928340 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= 217 217 218 218 218 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9180 LenP2D= 29423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.40D-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= 217 217 217 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1145.04700716635 -1145.12211620770 -0.075109041345 -1145.35748009242 -0.235363884721 -1145.38384409902 -0.026364006599 -1145.40487882863 -0.021034729608 -1145.40835147758 -0.003472648949 -1145.40868424441 -0.000332766836 -1145.40871062828 -0.000026383867 -1145.40872248940 -0.000011861119 -1145.40879994755 -0.000077458147 -1145.40880007725 -0.000000129703 -1145.40880003558 0.000000041666 -1145.40880019004 -0.000000154456 -1145.40880020781 -0.000000017771 -1145.40880020936 -0.000000001552 -1145.40880020943 -0.000000000072 -1145.40880020946 -0.000000000024 -1145.40880021 17 1.141442451775e+03 -5.459503290070e+03 1.783866681834e+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= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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. 3.26871903e-01 -1.34705995e-01 1.32806129e-01 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 0.003417817 0.017327659 0.044801319 -0.015653568 -0.004988559 -0.001423393 0.000480642 -0.004916182 -0.001302652 -0.009215530 0.000934400 0.002304405 -0.010480046 -0.014162994 -0.002674639 0.010016590 0.003879429 0.000436466 0.012195669 -0.012712314 -0.004101293 0.004061383 0.001450226 -0.002401697 0.004591253 0.010674785 0.003024016 -0.006425983 -0.003554928 -0.000628249 -0.007124279 0.009247456 0.002574092 0.020967593 -0.008561554 -0.005667122 -0.002394205 0.008982252 0.004055242 -0.010435518 -0.009658337 -0.001784325 -0.002134194 0.013000198 0.003297879 0.012497021 0.002421044 -0.000058439 -0.018304834 0.003793759 0.004598322 0.017899861 -0.010505903 -0.024286298 -0.016299432 -0.009676699 -0.026835305 0.012976313 0.001580687 0.005701441 0.000142445 -0.000871830 0.000177634 0.000083976 -0.000660667 -0.000310662 0.003266048 -0.002716318 -0.001412352 -0.001503671 0.004815720 0.001060111 -0.001456388 -0.006094976 -0.001394127 0.000753140 0.005992961 0.001399135 0.004786260 0.003385725 -0.000269460 -0.004978248 -0.000711887 0.000112517 -0.004126844 0.002811284 0.000897885 -0.005415843 0.000340208 0.001554920 -0.004568851 -0.000394259 -0.001837089 0.005934585 -0.001681534 -0.003689372 0.006446837 0.001231149 0.004081090 0.044801319 0.009039128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.42035079967 -1145.42037169584 -0.000020896167 -1145.42037072954 0.000000966302 -1145.42037196221 -0.000001232668 -1145.42037205011 -0.000000087902 -1145.42037207202 -0.000000021916 -1145.42037207342 -0.000000001394 -1145.42037207352 -0.000000000097 -1145.42037207355 -0.000000000038 -1145.42037207 9 1.140531748023e+03 -5.428323915822e+03 1.768812188118e+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= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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 -88.126157 -14.001835 -9.953916 -9.944466 -9.940592 -9.939861 -9.921407 -9.917068 -9.914168 -9.913049 -9.912111 -9.911783 -9.910275 -9.909777 -9.908715 -9.906412 -9.906255 -9.905991 -9.905854 -9.903348 -7.727798 -5.749545 -5.744840 -5.739608 -0.859099 -0.813315 -0.806677 -0.764863 -0.726398 -0.700155 -0.683024 -0.679228 -0.673990 -0.642896 -0.625987 -0.593265 -0.565535 -0.532066 -0.526305 -0.520333 -0.515191 -0.479623 -0.467266 -0.457167 -0.452136 -0.430466 -0.413220 -0.401315 -0.393008 -0.392298 -0.386329 -0.377517 -0.367910 -0.363444 -0.360374 -0.355229 -0.349499 -0.334812 -0.326715 -0.321761 -0.314719 -0.313040 -0.300631 -0.294140 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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 0.74106 1.22732 0.97807 1.00712 1.09319 0.86070 1.79068 1.80334 1.80148 0.21136 0.20985 0.20995 0.60837 0.76522 0.74416 0.31154 0.73294 0.65746 1.15969 0.83038 0.87942 0.75129 0.93982 0.99011 1.00426 -0.02367 0.26028 0.27018 1.17421 0.81414 0.72023 0.69166 0.85862 0.91351 0.92919 0.18837 0.16561 0.23846 1.17439 0.81375 0.75348 0.42651 0.92634 0.88311 0.77549 -0.09839 -0.13571 0.17652 1.17434 0.81373 0.75333 0.46908 0.90945 0.90903 0.79182 -0.05948 -0.12436 0.18230 1.17439 0.81376 0.75438 0.42556 0.91905 0.88767 0.77443 -0.08499 -0.11802 0.17506 1.17435 0.81373 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0.86400 0.03781 0.16198 0.11544 1.17445 0.81417 0.75946 0.63514 0.90552 0.83502 0.84823 0.17195 0.21420 0.15415 0.50511 0.24884 0.50498 0.24839 0.51305 0.22045 0.51590 0.24597 0.51635 0.24232 0.51634 0.24558 0.51528 0.24774 0.51598 0.25848 0.51605 0.25834 0.51341 0.26405 0.50742 0.20868 0.51070 0.24096 0.50683 0.22501 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 0.246178 -0.061760 -0.693996 0.304532 0.180755 0.278696 0.179336 -0.573246 -0.394607 -0.421588 -0.393689 0.249591 -0.351799 -0.236984 -0.235362 -0.251252 -0.085025 -0.288678 -0.126603 -0.512280 0.246043 0.246625 0.266498 0.238127 0.241338 0.238083 0.236984 0.225537 0.225613 0.222536 0.283897 0.248343 0.268160 0.00000 1.75627487e-01 -6.15551827e-02 5.13071041e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4464 -0.1565 0.1304 0.4907 -96.9735 -113.5911 -126.3699 1.4451 -0.9858 7.7107 15.3380 -1.2796 -14.0584 1.4451 -0.9858 7.7107 -17.0171 -32.4861 -42.8460 -76.7340 -20.0924 -20.7805 -29.8484 -14.5748 -11.6113 2.4658 -11383.2247 -838.5805 -415.5526 -355.1012 -251.7867 -352.2462 -147.9460 -165.4307 -171.3454 -2394.2701 -2450.9657 -211.1349 122.7268 -64.2641 -132.0560 0 -1145.4203721 8.129E-9 5.377E-5 11.4034413,-0.9513532,-10.4520881,1.074383,-0.7329478,5.732694 C01 [X(C18H13N1S1)] 0.1756275 -0.0615552 0.0513071 @ -0.000030049 0.000166112 0.000029117 0.000086689 0.000113483 0.000041686 -0.000001562 -0.000004899 -0.000000273 0.000030306 -0.000033337 0.000011420 0.000017453 0.000034232 -0.000010186 0.000013426 0.000029540 -0.000006442 0.000029125 -0.000070861 0.000002118 -0.000054273 -0.000008776 0.000017110 -0.000142666 -0.000000290 0.000004028 0.000018231 0.000010348 -0.000000711 0.000017276 0.000007987 0.000006524 -0.000056773 -0.000006493 -0.000005326 0.000196604 -0.000053881 0.000005580 -0.000049952 -0.000002676 0.000000162 -0.000023264 0.000010696 0.000005919 -0.000107214 -0.000199482 -0.000084332 0.000096850 0.000027015 0.000112816 -0.000007797 -0.000018975 -0.000060036 -0.000020360 -0.000040876 -0.000141156 -0.000060078 -0.000010062 0.000140660 0.000006004 -0.000000631 -0.000005599 -0.000007155 -0.000006661 -0.000005628 0.000028645 -0.000005458 -0.000016796 0.000017289 0.000024158 -0.000000708 -0.000024576 -0.000028506 -0.000006480 -0.000011083 0.000029236 0.000004895 0.000039313 0.000018287 0.000012659 -0.000012689 -0.000020771 -0.000004520 -0.000004159 0.000022142 0.000007474 -0.000046417 0.000071966 0.000017151 0.000022912 -0.000016256 -0.000029381 0.000003719 -0.000008771 -0.000036341 0.000036224 -0.000027540 -0.000005403 262.2642999999998 AuxInfo=1/0/N:14,15,19,10,18,11,13,9,20,3,8,16,6,4,12,17,7,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s2;s1s16;s17;s18;s1s19;s3;s3;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000225629 EM64L-G09RevD.01 9-Dec-2017 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:14,15,19,10,18,11,13,9,20,3,8,16,6,4,12,17,7,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s2;s1s16;s17;s18;s1s19;s3;s3;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25460.inp" -scrdir="/scratch/" chk=000225629-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225629 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| 0.000208 0.000058 0.022393 0.006002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.5596483388 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:14,15,19,10,18,11,13,9,20,3,8,16,6,4,12,17,7,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s2;s1s16;s17;s18;s1s19;s3;s3;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.061600 0.000000 8.999911 5.064828 0.000000 7.601768 3.708947 1.524735 0.000000 7.836649 4.250913 2.419514 1.430751 0.000000 9.906892 6.085698 1.525121 2.385687 2.356262 0.000000 9.291536 5.695985 2.421093 2.359236 1.472476 1.430101 0.000000 6.402493 2.421699 2.644307 1.399596 2.460325 3.765697 3.688197 0.000000 6.925320 3.788328 3.758056 2.464348 1.413892 3.745077 2.628960 2.854611 0.000000 11.302692 7.479651 2.651198 3.771794 3.689899 1.405312 2.461687 5.129184 5.026987 0.000000 10.211811 6.846533 3.761522 3.746633 2.626276 2.468401 1.413508 5.023526 3.331759 2.859946 0.000000 5.214387 1.417467 3.909344 2.442041 2.834893 4.765176 4.286749 1.426491 2.469794 6.169367 5.430599 0.000000 5.558772 2.512461 4.328720 2.820334 2.435729 4.741516 3.860519 2.467361 1.408467 6.111200 4.719041 1.431044 0.000000 12.067399 8.384265 3.902000 4.754404 4.270530 2.432799 2.818531 6.152802 5.417364 1.418246 2.460510 7.006200 6.679022 0.000000 11.573066 8.109469 4.329087 4.742573 3.859156 2.820137 2.433880 6.107321 4.722982 2.462850 1.413872 6.694020 6.091872 1.417736 0.000000 2.832930 1.315740 6.202340 4.786942 5.099623 7.114200 6.565679 3.598981 4.354252 8.515374 7.591250 2.386599 2.968233 9.324578 8.917936 0.000000 1.817075 2.408565 7.438223 6.088843 6.510734 8.454632 7.977022 4.801821 5.783635 9.851225 9.027471 3.724853 4.384669 10.716140 10.347917 1.451871 0.000000 2.652982 3.021419 7.855703 6.636467 7.268149 9.019751 8.709851 5.264081 6.708594 10.390978 9.856024 4.436514 5.336702 11.366233 11.125208 2.579629 1.397549 0.000000 2.642937 4.423042 9.276218 8.062157 8.667945 10.446662 10.118268 6.689390 8.042679 11.818266 11.240228 5.834301 6.649071 12.789858 12.526544 3.786280 2.372503 1.434684 0.000000 1.788231 4.935205 9.931295 8.623364 9.060416 10.996155 10.527677 7.305287 8.275109 12.388057 11.553270 6.278169 6.871525 13.268323 12.887247 3.970950 2.554429 2.364024 1.390917 0.000000 9.153228 5.358460 1.107744 2.192852 3.182677 2.194029 3.184890 3.019118 4.454030 3.022308 4.454842 4.334039 4.905148 4.330232 4.903583 6.448233 7.626838 8.018784 9.402213 10.052673 0.000000 9.386785 5.350733 1.107723 2.192715 3.184280 2.194346 3.185615 3.009281 4.447666 3.022422 4.455618 4.334686 4.900179 4.330721 4.904379 6.588992 7.721550 7.963464 9.377701 10.161286 1.775474 0.000000 6.496980 2.598075 2.963344 2.189879 3.467137 4.338749 4.548310 1.094748 3.948783 5.603301 5.934150 2.169223 3.448163 6.771262 6.907448 3.837011 4.801033 5.001661 6.398693 7.167766 3.094212 3.074328 0.000000 7.414460 4.681161 4.605757 3.462954 2.187189 4.281073 2.949076 3.950181 1.095848 5.408026 3.167770 3.460831 2.173843 5.519243 4.574357 5.058670 6.461163 7.477301 8.752004 8.864161 5.325399 5.310608 5.044148 0.000000 11.885690 7.993027 2.947335 4.324548 4.536138 2.180868 3.460699 5.581124 5.924389 1.096186 3.956102 6.766508 6.895580 2.185236 3.455082 9.093722 10.368889 10.800357 12.220061 12.871562 3.069250 3.068853 5.863126 6.402702 0.000000 9.987161 6.915110 4.609231 4.282828 2.947941 3.467134 2.188983 5.405526 3.169376 3.955828 1.095895 5.532587 4.569809 3.453018 2.181964 7.506714 8.943215 9.871520 11.211967 11.414663 5.321683 5.322533 6.409379 2.653130 5.051969 0.000000 4.977720 2.767431 5.422735 3.915734 3.429020 5.773102 4.782114 3.457506 2.170566 7.118183 5.462103 2.189232 1.096152 7.584696 6.868284 2.759928 4.067130 5.157362 6.347260 6.395638 5.992040 5.972553 4.345764 2.497354 7.942626 5.123267 0.000000 13.152743 9.452646 4.818315 5.793174 5.364794 3.427055 3.914256 7.185613 6.507305 2.181312 3.447971 8.084009 7.774759 1.095778 2.178604 10.407589 11.793395 12.421619 13.847513 14.344290 5.144290 5.144719 7.746411 6.570425 2.514031 4.350766 8.676066 0.000000 12.345455 9.020776 5.423889 5.776605 4.784341 3.915879 3.429573 7.117504 5.471499 3.450472 2.177098 7.604009 6.872825 2.177678 1.095830 9.759796 11.199391 12.031508 13.417208 13.718868 5.983551 5.984385 7.956197 5.134316 4.352872 2.510449 7.551749 2.499418 0.000000 2.907161 2.129634 6.432065 4.965506 5.004054 7.155153 6.436599 3.988994 4.064671 8.541800 7.317454 2.672417 2.751542 9.218759 8.678879 1.109677 2.185538 3.513175 4.539504 4.414084 6.683447 6.968352 4.445950 4.594944 9.212716 7.108142 2.300219 10.306363 9.444541 0.000000 3.702791 2.838466 7.272859 6.167297 6.948396 8.516489 8.341154 4.782356 6.565695 9.853590 9.556882 4.189919 5.271104 10.899336 10.765253 2.896964 2.174034 1.091729 2.246547 3.399115 7.448326 7.256203 4.369220 7.424186 10.189116 9.673628 5.283237 11.929749 11.713861 3.972006 0.000000 3.695974 5.239064 9.904315 8.773628 9.474662 11.142392 10.903751 7.383735 8.929684 12.489984 12.069296 6.651896 7.554136 13.517814 13.324655 4.763726 3.401370 2.233947 1.092550 2.184633 10.011826 9.908252 6.974722 9.677306 12.826749 12.090991 7.308909 14.558590 14.241953 5.585170 2.666815 0.000000 2.504705 6.010823 11.005557 9.692450 10.098884 12.059560 11.566150 8.382171 9.271392 13.452218 12.563546 7.337723 7.872879 14.316772 13.908433 5.000593 3.614700 3.419278 2.242311 1.088478 11.109437 11.246552 8.244627 9.812459 13.942516 12.388286 7.335418 15.394920 14.720970 5.339765 4.414846 2.669093 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:14,15,19,10,18,11,13,9,20,3,8,16,6,4,12,17,7,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:33SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s5;s6;s7;s2s8;s9s12;s10;s11s14;s2;s1s16;s17;s18;s1s19;s3;s3;s8;s9;s10;s11;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4483380 0.0980629 0.0928340 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= 9180 LenP2D= 29423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.40D-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= 216 217 217 217 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1145.07205000485 -1145.12615778908 -0.054107784233 -1145.36506289436 -0.238905105279 -1145.37744703803 -0.012384143672 -1145.41493667218 -0.037489634144 -1145.41958505777 -0.004648385594 -1145.42025377848 -0.000668720706 -1145.42029509783 -0.000041319349 -1145.42031397851 -0.000018880688 -1145.42033282625 -0.000018847734 -1145.42033271931 0.000000106937 -1145.42033293910 -0.000000219786 -1145.42033311263 -0.000000173536 -1145.42033314441 -0.000000031775 -1145.42033314841 -0.000000004000 -1145.42033314854 -0.000000000128 -1145.42033314855 -0.000000000019 -1145.42033314855 0.000000000009 -1145.42033315 18 1.140531986678e+03 -5.428324568337e+03 1.768812600171e+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= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 939523528 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= 2.26D+03 4.03D+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= 2.66D+02 2.90D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.42D+00 9.06D-02. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.05D-03 4.22D-03. 87 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.32D-07 4.95D-05. 17 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.33D-11 3.26D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.29D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 557.626 -7.345 200.720 2.814 -3.480 93.925 1031.293 -5.948 461.471 0.074 -14.480 157.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313S Sat Dec 9 17:11:00 2017 -88.12616 -14.00184 -9.95391 -9.94446 -9.94059 -9.93985 -9.92140 -9.91707 -9.91416 -9.91304 -9.91211 -9.91178 -9.91027 -9.90977 -9.90871 -9.90641 -9.90625 -9.90598 -9.90585 -9.90334 -7.72780 -5.74955 -5.74484 -5.73961 -0.85910 -0.81331 -0.80667 -0.76486 -0.72639 -0.70015 -0.68302 -0.67923 -0.67399 -0.64289 -0.62598 -0.59326 -0.56553 -0.53206 -0.52630 -0.52033 -0.51519 -0.47962 -0.46726 -0.45716 -0.45214 -0.43046 -0.41322 -0.40131 -0.39301 -0.39229 -0.38633 -0.37752 -0.36791 -0.36344 -0.36037 -0.35523 -0.34950 -0.33481 -0.32671 -0.32176 -0.31472 -0.31304 -0.30063 -0.29414 -0.29229 -0.25790 -0.23606 -0.22870 -0.22018 -0.21908 -0.20978 -0.18103 -0.10040 -0.05466 -0.04446 -0.02953 -0.02113 -0.00991 0.00897 0.04337 0.04527 0.08172 0.08314 0.09525 0.10557 0.11056 0.12139 0.12560 0.12674 0.12989 0.13623 0.13725 0.14019 0.15005 0.15979 0.17854 0.18168 0.18402 0.19388 0.20678 0.21583 0.21916 0.22361 0.22918 0.24069 0.24579 0.25111 0.25906 0.26417 0.27661 0.28114 0.28376 0.28753 0.29329 0.29724 0.29921 0.30548 0.30749 0.32041 0.32684 0.33150 0.34046 0.34439 0.35016 0.35573 0.35985 0.36226 0.36587 0.37030 0.37793 0.38467 0.38718 0.39149 0.39525 0.40039 0.40237 0.40598 0.41531 0.41737 0.42770 0.43336 0.43654 0.44432 0.44686 0.45392 0.45758 0.46749 0.47763 0.48435 0.49704 0.50250 0.51907 0.52364 0.52604 0.54549 0.55429 0.56012 0.56628 0.58879 0.59236 0.59993 0.60737 0.61356 0.62616 0.63658 0.63855 0.65190 0.66062 0.67028 0.68980 0.71888 0.72439 0.73894 0.77606 0.78470 0.81774 0.84096 0.85756 0.87064 0.89728 0.91397 0.92389 0.92770 0.94388 0.95741 0.95981 0.97827 1.00051 1.00622 1.02120 1.04259 1.04913 1.09002 1.09991 1.12958 1.14415 1.15576 1.17968 1.19404 1.19970 1.21153 1.22322 1.26278 1.28424 1.36039 1.37652 1.41605 1.45623 1.46688 1.50547 5.07889 5.10554 5.22040 7.42553 22.27379 22.35245 22.45031 22.45244 22.52864 22.56857 22.57631 22.59266 22.62235 22.64522 22.65423 22.67095 22.70774 22.71887 22.73746 22.73921 22.78707 22.81770 31.55139 191.68585 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 0.246201 -0.061763 -0.694015 0.304688 0.180692 0.278745 0.179399 -0.573263 -0.394642 -0.421482 -0.393667 0.249633 -0.351900 -0.237045 -0.235349 -0.251305 -0.084993 -0.288758 -0.126572 -0.512322 0.246006 0.246591 0.266490 0.238096 0.241285 0.238066 0.236992 0.225554 0.225608 0.222558 0.283952 0.248337 0.268182 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 0.246201 -0.061763 -0.201417 0.304688 0.180692 0.278745 0.179399 -0.306772 -0.156546 -0.180197 -0.155601 0.249633 -0.114908 -0.011491 -0.009741 -0.028747 -0.084993 -0.004806 0.121765 -0.244141 0.00000 -1.73196689e-01 4.11219213e-02 7.47115977e-02 5.57625528e+02 -7.34486168e+00 2.00719833e+02 2.81357241e+00 -3.47982998e+00 9.39246295e+01 -9.2059 -5.0415 -0.0019 -0.0004 0.0005 1.7103 25.3879 33.0091 45.8262 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 25.3042 33.0070 45.8249 87.3577 131.8200 136.8641 149.7842 195.9070 226.7852 240.4745 249.4223 283.3472 360.7236 402.7462 421.8655 437.5488 440.4521 471.3104 510.2470 515.0482 543.9772 567.1556 571.3123 592.2767 605.7090 641.5963 688.7943 703.3771 709.5792 710.3918 741.5863 745.3012 777.7025 808.1633 822.1512 823.1276 839.9613 846.1964 868.0168 892.7235 921.5839 923.9595 937.9843 950.5586 956.5730 969.7755 985.3546 994.0308 1023.9302 1030.1342 1079.9062 1093.8941 1110.3715 1131.5961 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