Gaussian 09 GINC-KIMIK2027 CBGUSER 000169028 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.22429999999986 0 1 AuxInfo=1/0/N:15,16,11,18,17,13,14,12,10,9,7,8,5,6,4,2,3,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s6;s4;s6;s5;s7;s9s12;s8;s7;s8;s10;s14s17;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12470.inp" -scrdir="/scratch/" chk=000169028.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000169028 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 2 3 4 6 5 9 7 11 8 10 12 15 14 16 13 19 17 20 21 22 23 13 24 25 18 26 27 28 29 30 31 32 18 33 34 1.4557 1.4549 1.7506 1.7713 1.3948 1.3948 1.395 1.4963 1.384 1.3847 1.3948 1.494 1.395 1.4937 1.3949 1.086 1.3948 1.0853 1.0919 1.0883 1.0932 1.3948 1.0868 1.0861 1.3949 1.0867 1.095 1.095 1.0961 1.0978 1.0916 1.0888 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 2 2 2 3 3 4 1 1 5 4 4 7 1 1 8 5 5 12 6 6 14 4 4 13 6 6 17 5 5 5 21 21 22 7 7 13 9 9 12 8 8 18 7 7 7 27 27 28 8 8 8 30 30 31 10 10 18 14 14 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 3 4 6 4 6 6 5 9 9 7 11 11 8 10 10 12 15 15 14 16 16 13 19 19 17 20 20 21 22 23 22 23 23 13 24 24 12 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 17 34 34 119.9666 108.9319 105.1237 106.1844 107.8709 108.3489 121.3234 118.6771 119.9994 119.9999 120.3827 119.6174 120.4426 118.0388 121.5186 119.9971 121.1501 118.8528 119.2455 122.095 118.6595 120.005 121.8819 118.1117 119.2409 122.5486 118.2087 111.9476 111.127 113.5901 111.7884 104.0663 103.8828 120.0031 120.9994 118.9976 119.9956 120.0061 119.9983 119.9982 121.0766 118.9253 110.9159 110.884 111.4183 110.1928 106.6139 106.6487 110.267 112.5748 111.7183 104.9183 104.9207 111.9341 119.9956 120.0252 119.9791 120.0012 120.0145 119.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 1 1 9 9 1 1 5 5 4 4 11 11 4 4 4 7 7 7 1 1 10 10 1 1 8 8 5 5 15 15 5 5 5 12 12 12 6 6 16 16 6 6 6 14 14 14 4 4 19 19 6 6 20 20 7 7 24 24 8 8 26 26 10 10 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 18 5 9 5 9 5 9 8 10 8 10 8 10 7 11 7 11 13 19 13 19 12 15 12 15 21 22 23 21 22 23 14 16 14 16 17 20 17 20 13 24 13 24 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 12 25 12 25 18 33 18 33 9 25 9 25 17 34 17 34 14 34 14 34 176.0955 -3.8427 45.5991 -134.3391 -70.0534 110.0083 46.2965 -133.6535 175.4048 -4.5452 -70.0452 110.0048 -179.943 -0.0147 -0.0056 179.9227 179.9509 0.3854 0.0119 -179.5536 -0.0006 179.9442 -179.9295 0.0153 -63.7284 62.0553 178.7619 116.2002 -118.016 -1.3094 -179.9472 -0.0359 0.001 179.9123 179.9544 0.454 0.0049 -179.4954 0.0006 179.9706 -179.9455 0.0244 -60.9554 61.8191 -179.5567 118.9901 -118.2354 0.3888 -0.0078 179.9711 -179.9222 0.0568 179.42 -63.7901 63.1546 -0.6682 116.1217 -116.9336 -0.0119 -179.9184 179.5698 -0.3368 -0.0041 -179.9059 179.5179 -0.3839 0.0056 179.9122 -179.9649 -0.0583 0.0086 179.972 -179.9708 -0.0074 -0.0026 -179.966 179.8992 -0.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9630 LenP2D= 31263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.15D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00136 0.00786 0.00835 0.01066 0.01620 0.01670 0.01743 0.01779 0.01989 0.02106 0.02142 0.02155 0.02157 0.02158 0.02159 0.02164 0.02167 0.02184 0.02203 0.02219 0.02325 0.02379 0.07080 0.07200 0.07249 0.07250 0.07277 0.07483 0.10095 0.10404 0.13480 0.13768 0.15296 0.15840 0.15975 0.15991 0.15999 0.16000 0.16000 0.16001 0.16002 0.16006 0.16010 0.16028 0.16066 0.16122 0.16227 0.16714 0.18307 0.21760 0.22003 0.22215 0.22645 0.23771 0.24563 0.24758 0.25027 0.25088 0.26035 0.28925 0.30452 0.32792 0.32994 0.33251 0.34018 0.34134 0.34198 0.34238 0.34332 0.34636 0.34724 0.34928 0.35144 0.35182 0.35192 0.35263 0.35269 0.35274 0.35338 0.35404 0.38079 0.41906 0.42597 0.43332 0.43782 0.44451 0.46422 0.46471 0.46566 0.46709 0.47369 0.49561 0.50177 0.58023 0.93601 RFO step: Lambda=-5.82957893D-09. 1 2 0.00038016 0.00000022 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.09870 3.10051 3.63296 3.62184 2.67250 2.65188 2.70954 2.86955 2.67544 2.65252 2.67975 2.87144 2.68673 2.86542 2.66447 2.07026 2.66897 2.07121 2.08390 2.09297 2.08129 2.66828 2.07174 2.06873 2.67060 2.07166 2.09143 2.08904 2.08421 2.08297 2.08605 2.09053 2.67087 2.06870 2.07032 2.07789 1.84945 1.90216 1.91722 1.84982 1.85666 2.12270 1.97541 2.18423 2.02560 2.14218 2.11534 2.11761 1.99133 2.17267 2.08837 2.10814 2.08665 2.01274 2.16333 2.10711 2.05475 2.08626 2.14210 2.06859 2.08143 2.13302 1.93758 1.93658 1.94274 1.88168 1.88954 1.87315 2.12839 2.07136 2.08342 2.08471 2.09561 2.10286 2.12711 2.06586 2.09019 1.94759 1.95241 1.93326 1.86731 1.87716 1.88256 1.93057 1.93499 1.94278 1.90491 1.88211 1.86645 2.08254 2.09396 2.10667 2.10256 2.08696 2.09362 3.10441 0.00494 0.83872 -2.26075 -1.15595 2.02776 0.82665 -2.25711 3.08263 -0.00113 -1.16037 2.03905 -3.12302 0.03055 -0.02878 3.12479 3.11569 -0.01347 0.01796 -3.11121 0.01889 -3.13077 -3.13448 -0.00096 -0.60795 1.48420 -2.71417 2.54622 -1.64482 0.44000 -3.09804 0.04098 -0.02050 3.11851 3.09919 -0.02512 0.01753 -3.10678 -0.00002 3.13532 -3.13364 0.00171 -1.13127 0.96010 3.06105 2.00226 -2.18956 -0.08861 0.00949 -3.14052 -3.12962 0.00357 -2.99984 -0.88414 1.19122 0.13904 2.25474 -1.95309 0.00308 -3.13764 3.13181 -0.00891 -0.00277 -3.13806 3.12100 -0.01429 -0.01154 3.12918 3.13634 -0.00612 0.00370 3.13534 -3.12937 0.00227 -0.00727 -3.13887 3.12797 -0.00364 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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3.10058 3.63278 3.62171 2.67253 2.65189 2.70954 2.86956 2.67545 2.65254 2.67976 2.87145 2.68673 2.86543 2.66446 2.07026 2.66897 2.07121 2.08391 2.09296 2.08129 2.66827 2.07174 2.06873 2.67060 2.07167 2.09143 2.08904 2.08422 2.08297 2.08605 2.09052 2.67087 2.06870 2.07033 2.07786 1.84944 1.90218 1.91723 1.84984 1.85665 2.12270 1.97544 2.18419 2.02561 2.14215 2.11536 2.11760 1.99137 2.17263 2.08837 2.10818 2.08661 2.01275 2.16334 2.10709 2.05478 2.08625 2.14209 2.06862 2.08141 2.13302 1.93756 1.93661 1.94275 1.88160 1.88958 1.87317 2.12839 2.07136 2.08342 2.08470 2.09561 2.10287 2.12711 2.06585 2.09019 1.94759 1.95244 1.93325 1.86732 1.87715 1.88255 1.93056 1.93499 1.94279 1.90490 1.88211 1.86643 2.08253 2.09395 2.10668 2.10255 2.08696 2.09363 3.10425 0.00486 0.83860 -2.26079 -1.15610 2.02770 0.82657 -2.25713 3.08253 -0.00116 -1.16045 2.03904 -3.12297 0.03051 -0.02883 3.12465 3.11568 -0.01353 0.01804 -3.11116 0.01891 -3.13078 -3.13438 -0.00088 -0.60921 1.48285 -2.71547 2.54488 -1.64625 0.43862 -3.09801 0.04093 -0.02054 3.11839 3.09919 -0.02513 0.01760 -3.10672 -0.00002 3.13535 -3.13362 0.00175 -1.13140 0.96000 3.06093 2.00211 -2.18968 -0.08875 0.00948 -3.14053 -3.12955 0.00363 -3.00000 -0.88431 1.19105 0.13879 2.25449 -1.95334 0.00301 -3.13771 3.13179 -0.00893 -0.00282 -3.13809 3.12096 -0.01430 -0.01151 3.12920 3.13634 -0.00613 0.00373 3.13536 -3.12933 0.00230 -0.00727 -3.13886 3.12795 -0.00365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.002282 0.000380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.001937e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 2 3 4 6 5 9 7 11 8 10 12 15 14 16 13 19 17 20 21 22 23 13 24 25 18 26 27 28 29 30 31 32 18 33 34 1.6398 1.6407 1.9225 1.9166 1.4142 1.4033 1.4338 1.5185 1.4158 1.4037 1.4181 1.5195 1.4218 1.5163 1.41 1.0955 1.4124 1.096 1.1028 1.1076 1.1014 1.412 1.0963 1.0947 1.4132 1.0963 1.1067 1.1055 1.1029 1.1023 1.1039 1.1063 1.4134 1.0947 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 4 1 1 5 4 4 7 1 1 8 5 5 12 6 6 14 4 4 13 6 6 17 5 5 5 21 21 22 7 7 13 9 9 12 8 8 18 7 7 7 27 27 28 8 8 8 30 30 31 10 10 18 14 14 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 3 4 6 4 6 6 5 9 9 7 11 11 8 10 10 12 15 15 14 16 16 13 19 19 17 20 20 21 22 23 22 23 23 13 24 24 12 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 17 34 34 119.0546 105.9655 108.9859 109.8485 105.9871 106.3788 121.622 113.1824 125.1469 116.0583 122.7379 121.2002 121.3299 114.0948 124.4846 119.6549 120.7875 119.556 115.3213 123.95 120.7286 117.7286 119.534 122.7334 118.5217 119.2572 122.2133 111.0152 110.9579 111.3106 107.8121 108.2628 107.3235 121.9478 118.6803 119.371 119.4449 120.0699 120.4852 121.8744 118.3648 119.759 111.5888 111.8651 110.7678 106.9888 107.5532 107.863 110.6134 110.8665 111.3131 109.1431 107.8369 106.9395 119.3205 119.975 120.7035 120.4677 119.5741 119.9558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 6 6 2 2 3 3 4 4 1 1 9 9 1 1 5 5 4 4 11 11 4 4 4 7 7 7 1 1 10 10 1 1 8 8 5 5 15 15 5 5 5 12 12 12 6 6 16 16 6 6 6 14 14 14 4 4 19 19 6 6 20 20 7 7 24 24 8 8 26 26 10 10 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 18 18 18 5 9 5 9 5 9 8 10 8 10 8 10 7 11 7 11 13 19 13 19 12 15 12 15 21 22 23 21 22 23 14 16 14 16 17 20 17 20 13 24 13 24 27 28 29 27 28 29 18 26 18 26 30 31 32 30 31 32 12 25 12 25 18 33 18 33 9 25 9 25 17 34 17 34 14 34 14 177.8698 0.2828 48.0553 -129.5317 -66.2311 116.1819 47.3634 -129.323 176.6216 -0.0648 -66.4844 116.8292 -178.9358 1.7503 -1.6487 179.0374 178.5159 -0.7719 1.0288 -178.259 1.0825 -179.3802 -179.5922 -0.0549 -34.833 85.0383 -155.5107 145.8876 -94.2411 25.2099 -177.5044 2.3479 -1.1746 178.6777 177.5703 -1.4393 1.0043 -178.0053 -0.0014 179.6408 -179.5445 0.0977 -64.8168 55.0097 175.3852 114.721 -125.4525 -5.077 0.5436 -179.9383 -179.3138 0.2043 -171.8782 -50.6576 68.2517 7.9664 129.187 -111.9037 0.1763 -179.7737 179.4397 -0.5103 -0.1588 -179.7974 178.82 -0.8186 -0.6609 179.2889 179.6993 -0.3509 0.2118 179.6418 -179.2998 0.1302 -0.4164 -179.8442 179.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22429999999986 AuxInfo=1/0/N:15,16,11,18,17,13,14,12,10,9,7,8,5,6,4,2,3,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s6;s4;s6;s5;s7;s9s12;s8;s7;s8;s10;s14s17;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455676 0.000000 1.454904 2.520212 0.000000 1.750553 2.614755 2.569235 0.000000 2.747453 3.908899 3.056713 1.394779 0.000000 1.771310 2.569434 2.614567 2.855562 3.475658 0.000000 4.040144 5.028150 4.394252 2.415994 1.394973 4.738197 0.000000 2.745402 3.036001 3.893027 3.460288 4.186432 1.384004 5.233203 0.000000 2.711666 2.897513 3.717857 1.394765 2.415809 3.820630 2.789634 4.034870 0.000000 2.713085 3.700111 2.875136 3.805828 4.039208 1.384698 5.333323 2.415902 4.978046 0.000000 3.068439 4.482872 2.838732 2.509042 1.496270 3.412596 2.499568 4.403657 3.789434 3.427192 0.000000 4.539980 5.180791 5.150857 2.789715 2.416009 5.375230 1.394835 5.629580 2.415906 6.224207 3.783252 0.000000 4.015887 4.289294 4.877376 2.416009 2.789713 4.996712 2.415914 5.112684 1.394931 6.075349 4.285961 1.394779 0.000000 4.038614 4.370830 5.009341 4.724454 5.233651 2.397470 6.207949 1.394973 5.328832 2.789650 5.231308 6.679336 6.288312 0.000000 5.261745 6.392636 5.371809 3.793660 2.516754 5.767713 1.493988 6.317782 4.283426 6.089869 2.907335 2.487721 3.774461 7.112766 0.000000 3.086245 2.847172 4.492975 3.420728 4.418728 2.518629 5.243866 1.493719 3.442366 3.794877 5.084597 5.257908 4.452169 2.485125 6.510232 0.000000 4.016636 4.855656 4.266514 4.982982 5.116501 2.397865 6.292431 2.789808 6.074223 1.394803 4.440547 7.187511 7.093083 2.416024 6.910952 4.283260 0.000000 4.539614 5.126794 5.159142 5.361718 5.631728 2.768544 6.681437 2.416080 6.221233 2.415870 5.246790 7.388938 7.185267 1.394901 7.383323 3.772715 1.394866 0.000000 2.874675 2.490439 4.016824 2.173660 3.412229 4.002528 3.875187 4.051483 1.085994 5.283762 4.679943 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5.066328 4.951667 4.333366 5.569477 5.151920 4.220771 3.424893 6.379491 5.538767 6.111660 1.784881 1.775948 0.000000 4.974588 6.052575 4.887065 6.109612 6.101040 3.416683 7.364570 3.975330 7.296490 2.176713 5.153111 8.375428 8.362634 3.448568 7.880688 5.491386 1.094707 2.185402 7.518722 2.543686 4.752310 4.443491 5.859649 9.347866 9.319975 4.350921 8.064578 7.343202 8.898664 5.956812 5.973537 5.996229 0.000000 5.782270 6.518441 6.358620 6.660792 6.803299 3.870225 7.866039 3.461484 7.562986 3.433435 6.247332 8.638975 8.521077 2.173883 8.462855 4.727624 2.178125 1.095569 7.696892 4.363083 6.195062 5.333576 7.061433 9.531111 9.335941 2.498079 8.948624 7.827769 9.320140 4.719922 5.450509 5.354772 2.519381 0.000000 0.5857715 0.2753050 0.2585096 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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9527 LenP2D= 30658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 214 214 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1127.80973268021 -1127.80094125223 0.008791427980 -1128.24740595358 -0.446464701351 -1128.26400215579 -0.016596202210 -1128.41869029552 -0.154688139727 -1128.42479480679 -0.006104511266 -1128.42591375188 -0.001118945097 -1128.42596142857 -0.000047676686 -1128.42596707503 -0.000005646457 -1128.42611444304 -0.000147368009 -1128.42611523155 -0.000000788514 -1128.42611508739 0.000000144155 -1128.42611531389 -0.000000226498 -1128.42611532068 -0.000000006792 -1128.42611532150 -0.000000000814 -1128.42611532166 -0.000000000159 -1128.42611532164 0.000000000020 -1128.42611532166 -0.000000000025 -1128.42611532 18 1.126036749173e+03 -5.652928044627e+03 1.894964906207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.65750373e-01 1.06395188e+00 -2.16646947e+00 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003887811 0.039908875 -0.098880562 0.026436773 -0.177062838 0.028585329 -0.009172987 0.105516329 0.148748372 -0.039765328 -0.005126872 -0.035432143 0.011153317 0.017825208 0.010840622 0.015700331 0.023475131 -0.015511017 -0.014674568 0.003702052 -0.008145955 -0.001968523 -0.023429820 -0.014700423 0.001805248 -0.015424011 0.000841696 0.005386689 0.015243672 0.009332113 -0.007146042 0.019848437 -0.000373009 -0.004606581 -0.008442812 -0.003530814 -0.004629810 -0.007141421 -0.001994867 0.009024961 0.004917948 -0.005240602 -0.007605230 0.004398692 -0.004156882 0.008823831 -0.012477228 -0.017983805 0.006892919 0.009049341 0.002710447 0.008302722 0.004233443 -0.006104947 0.006548940 -0.003636252 0.004266448 -0.006041918 -0.001135045 0.006685209 0.008187804 -0.004724911 0.005792510 0.012549310 -0.000965995 0.002931276 -0.006765668 0.001909955 -0.005634138 -0.004997663 0.002840280 -0.002961193 -0.002088284 -0.005569692 -0.001448673 -0.000733351 -0.005094889 -0.003836213 0.000717271 0.007104378 0.003818978 0.003244494 0.007501022 -0.000526439 -0.003994363 -0.002035233 -0.002619029 0.003575719 0.001168528 -0.005755534 -0.006499481 -0.001511112 0.007886035 -0.011161223 -0.002421577 0.003857314 0.002450179 0.005096422 0.002233368 0.004938321 0.002459994 -0.003693473 0.177062838 0.029133264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1128.51169373462 -1128.51172718940 -0.000033454786 -1128.51172641404 0.000000775359 -1128.51203831747 -0.000311903430 -1128.51203880277 -0.000000485302 -1128.51203803439 0.000000768386 -1128.51203908259 -0.000001048204 -1128.51203911730 -0.000000034709 -1128.51203911846 -0.000000001158 -1128.51203911876 -0.000000000304 -1128.51203911875 0.000000000010 -1128.51203911872 0.000000000032 -1128.51203912 12 1.123714164795e+03 -5.529324698587e+03 1.834855864105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.282862 -18.751211 -18.751031 -9.954170 -9.952797 -9.946895 -9.943451 -9.935159 -9.928373 -9.927505 -9.925851 -9.925305 -9.923973 -9.923004 -9.921784 -9.906326 -9.899254 -9.898124 -7.874686 -5.894508 -5.892735 -5.891739 -0.955191 -0.863103 -0.806194 -0.804182 -0.727016 -0.722720 -0.717688 -0.704379 -0.658019 -0.641610 -0.627782 -0.620657 -0.564349 -0.556649 -0.539953 -0.529423 -0.482628 -0.462929 -0.447801 -0.435984 -0.431083 -0.419197 -0.405255 -0.399130 -0.394646 -0.386644 -0.383758 -0.381443 -0.378261 -0.368623 -0.358664 -0.354204 -0.351280 -0.338381 -0.335231 -0.325769 -0.323503 -0.323074 -0.315760 -0.253290 -0.245236 -0.239574 -0.238977 -0.232370 -0.227562 -0.227064 -0.221233 -0.077896 -0.064042 -0.061447 -0.056283 -0.052056 0.001234 0.002716 0.012875 0.077593 0.079213 0.084117 0.092904 0.099451 0.105343 0.110726 0.122400 0.124720 0.126948 0.131627 0.137901 0.141332 0.145089 0.147754 0.161875 0.166575 0.167820 0.175175 0.178926 0.192874 0.207546 0.223050 0.225410 0.230366 0.231467 0.241672 0.245781 0.261107 0.264356 0.267776 0.274635 0.281472 0.290023 0.304607 0.313567 0.320202 0.331413 0.335733 0.340341 0.340951 0.342993 0.350614 0.358696 0.364752 0.369079 0.377320 0.385829 0.388435 0.389539 0.398528 0.400291 0.405275 0.414323 0.416086 0.423490 0.423670 0.439869 0.469921 0.480267 0.488573 0.497417 0.504931 0.513315 0.522945 0.537229 0.561052 0.575114 0.589567 0.594265 0.601707 0.604247 0.610828 0.621944 0.633206 0.658010 0.694047 0.698358 0.708814 0.724394 0.739768 0.755599 0.772298 0.789580 0.801683 0.826650 0.847701 0.858052 0.881873 0.899160 0.918003 0.937784 0.947360 0.957346 0.964704 0.983546 0.999914 1.009567 1.017349 1.034541 1.057068 1.083222 1.091961 1.106232 1.123921 1.132103 1.150605 1.161084 1.177400 1.188517 1.205840 1.229232 1.248456 1.265519 1.286291 1.320680 1.355888 1.441908 1.456060 1.511319 1.585327 5.112251 5.131032 5.217882 7.484759 22.271125 22.288249 22.524393 22.539889 22.555473 22.575466 22.615639 22.628357 22.636447 22.651446 22.656899 22.674311 22.692483 22.768289 22.789296 41.455953 41.469507 191.745301 121.097985 29.119030 29.119039 15.952997 15.952926 15.955872 15.955311 15.955817 15.954184 15.955877 15.955839 15.954992 15.954003 15.955471 15.954915 15.955788 15.955160 15.954905 18.406413 17.468624 17.474277 17.476085 2.572630 2.833041 1.544849 1.499882 1.662086 1.593600 1.610058 1.659648 1.797401 1.633027 1.595261 1.753849 1.504844 1.475270 1.508257 1.775632 1.274595 1.276039 1.296000 1.315743 1.495326 1.922491 1.331728 0.950970 1.447279 1.395813 1.172060 1.944040 1.327241 0.994673 1.239673 1.238141 1.188788 1.156480 1.236341 1.338714 1.355235 1.264725 1.452508 1.200894 1.261114 1.501428 1.869447 1.356349 2.205695 2.145762 2.196945 1.913938 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1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 34 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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|34 H 1S|2S 0.74102 1.22738 0.97803 1.00483 1.11759 0.68197 1.79806 1.79644 1.79684 0.20963 0.20824 0.20912 0.70770 0.70185 0.69738 0.56124 0.31253 0.43561 1.13285 0.85892 0.97722 1.01501 1.24067 0.80481 1.21912 0.50817 0.28216 0.50334 1.13285 0.85892 0.97701 1.01562 1.24676 1.06682 0.95081 0.51208 0.42263 0.36000 1.17447 0.81374 0.74435 0.61141 0.78721 0.94948 0.82034 0.11333 0.01446 0.16516 1.17441 0.81385 0.75427 0.43261 0.87099 0.90268 0.79727 -0.06260 -0.09138 0.09392 1.17447 0.81376 0.74429 0.61339 0.80767 0.88706 0.86493 0.15849 0.10675 0.01114 1.17443 0.81394 0.75698 0.41233 0.86537 0.90787 0.79463 -0.10406 -0.07552 0.10334 1.17443 0.81393 0.76029 0.39184 0.85065 0.85513 0.86070 -0.03395 0.02138 -0.16449 1.17437 0.81404 0.75449 0.55533 0.88046 0.94815 0.79326 0.01801 0.16012 0.17960 1.17438 0.81404 0.75656 0.54596 0.84898 0.84831 0.91928 0.04318 0.09436 0.21356 1.17414 0.81427 0.71773 0.75308 0.92481 0.87900 0.94400 0.21800 0.17791 0.23699 1.17442 0.81403 0.75578 0.54622 0.89208 0.91349 0.79952 0.20721 0.08153 0.23353 1.17440 0.81413 0.75452 0.53504 0.87611 0.93543 0.79672 0.07161 0.09487 0.18784 1.17441 0.81404 0.75500 0.55009 0.85015 0.86363 0.89314 0.12366 0.15603 0.21149 1.17419 0.81430 0.72238 0.73744 0.91984 0.89153 0.92188 0.23162 0.17973 0.23391 1.17415 0.81429 0.71976 0.74812 0.92139 0.88902 0.93454 0.21202 0.17331 0.24114 1.17441 0.81415 0.75480 0.53922 0.85561 0.87344 0.87731 0.12272 0.19315 0.04346 1.17444 0.81414 0.75911 0.52290 0.86549 0.85174 0.88094 0.17898 0.09371 0.07310 0.50390 0.18637 0.50417 0.19055 0.50247 0.21383 0.50556 0.24410 0.51192 0.24733 0.51592 0.24741 0.51449 0.24412 0.51481 0.24406 0.50723 0.25289 0.50830 0.25541 0.51163 0.25591 0.51133 0.26338 0.50089 0.21565 0.50631 0.24076 0.51428 0.24307 0.51484 0.25089 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 34 S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.814553 -0.542273 -0.543515 -0.193950 0.313975 -0.181946 0.350690 0.470095 -0.277830 -0.258592 -0.839946 -0.417815 -0.240684 -0.391649 -0.826809 -0.827734 -0.248262 -0.214548 0.309733 0.305273 0.283701 0.250341 0.240752 0.236669 0.241391 0.241131 0.239880 0.236296 0.232457 0.225291 0.283467 0.252933 0.242654 0.234271 0.00000 -3.71823084e-01 1.19079788e+00 -2.41317475e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9451 3.0267 -6.1337 6.9048 -96.0099 -110.5717 -126.4756 4.5044 -1.9424 7.7687 15.0091 0.4474 -15.4565 4.5044 -1.9424 7.7687 -8.3366 28.1216 -79.5552 -14.0009 29.3042 -49.6126 7.3276 10.1043 -25.6582 9.3364 -3792.0512 -1422.8702 -1214.0182 109.9642 -19.5106 42.7751 82.5192 -79.0274 47.9868 -816.9745 -806.2006 -439.3078 27.8991 -11.0366 -1.9442 0 -1128.5120391 7.61E-9 8.853E-6 11.1589192,0.3326181,-11.4915373,3.3488984,-1.4441391,5.775833 C01 [X(C15H16O2S1)] -0.3718231 1.1907979 -2.4131747 @ -0.000015236 0.000014564 -0.000043772 -0.000002361 -0.000019917 0.000010707 0.000005083 0.000024426 0.000025878 0.000031222 -0.000002523 0.000012960 0.000005431 0.000002209 0.000000359 -0.000012223 -0.000004669 0.000000887 -0.000000650 0.000006691 0.000000959 -0.000007568 0.000000802 0.000004410 -0.000009627 0.000004747 0.000006993 0.000007014 -0.000000589 -0.000005382 0.000007902 -0.000005163 -0.000007040 -0.000006580 0.000004184 0.000009218 -0.000001216 0.000001481 0.000007120 0.000001652 -0.000010032 -0.000004104 0.000004827 0.000003097 -0.000003956 -0.000004568 -0.000004319 0.000006723 0.000002137 -0.000001310 -0.000007083 0.000002316 -0.000007798 -0.000008348 -0.000003519 0.000002708 0.000008991 0.000004531 0.000001356 -0.000005683 0.000002365 0.000007934 -0.000004500 0.000001449 0.000003789 -0.000004363 0.000001021 0.000007861 -0.000003674 -0.000002014 0.000003249 0.000005070 -0.000003352 0.000002235 0.000010389 -0.000003055 -0.000011370 -0.000001948 0.000001513 0.000005507 -0.000001191 0.000000996 0.000002501 -0.000002287 0.000001334 0.000002404 -0.000002789 -0.000004617 -0.000009218 0.000003438 -0.000004579 -0.000005669 0.000005664 -0.000004296 -0.000005573 0.000005344 0.000004070 -0.000003477 -0.000009853 0.000000600 -0.000010117 -0.000009136 244.22429999999986 AuxInfo=1/0/N:15,16,11,18,17,13,14,12,10,9,7,8,5,6,4,2,3,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s6;s4;s6;s5;s7;s9s12;s8;s7;s8;s10;s14s17;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000169028 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:15,16,11,18,17,13,14,12,10,9,7,8,5,6,4,2,3,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s6;s4;s6;s5;s7;s9s12;s8;s7;s8;s10;s14s17;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26250.inp" -scrdir="/scratch/" chk=000169028-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 000169028 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000315 0.000079 0.153021 0.029654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.665849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.2425923642 220 508 220 69 69 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 34 34 34 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 0 244.22429999999986 AuxInfo=1/0/N:15,16,11,18,17,13,14,12,10,9,7,8,5,6,4,2,3,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s6;s4;s6;s5;s7;s9s12;s8;s7;s8;s10;s14s17;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639760 0.000000 1.640718 2.827348 0.000000 1.922481 2.849376 2.920589 0.000000 2.923527 4.175321 3.423832 1.414228 0.000000 1.916596 2.899492 2.845606 3.073646 3.648950 0.000000 4.227375 5.253922 4.782021 2.416077 1.433826 4.946439 0.000000 2.915409 3.387994 4.171010 3.645782 4.290353 1.415781 5.357377 0.000000 2.790931 2.939943 3.971525 1.403315 2.500864 4.028774 2.855620 4.264358 0.000000 2.800028 3.962742 2.956370 4.045836 4.289878 1.403655 5.650566 2.494997 5.199198 0.000000 3.263601 4.823083 3.218870 2.574612 1.518502 3.542484 2.572447 4.441893 3.891092 3.662497 0.000000 4.675286 5.294386 5.483234 2.757064 2.465516 5.581181 1.418063 5.783629 2.437032 6.522407 3.865930 0.000000 4.125693 4.334796 5.168516 2.408024 2.875034 5.222088 2.474598 5.333595 1.409974 6.351531 4.393465 1.411992 0.000000 4.202229 4.725329 5.230328 4.938640 5.358878 2.397421 6.378422 1.421756 5.622370 2.821608 5.248033 6.911732 6.596833 0.000000 5.491512 6.675258 5.801736 3.828795 2.568091 5.989459 1.519499 6.424308 4.374572 6.456494 2.998227 2.538805 3.852982 7.250869 0.000000 3.281685 3.209095 4.841501 3.560090 4.454196 2.588719 5.256521 1.516317 3.655425 3.895876 5.073200 5.302884 4.607747 2.554162 6.485418 0.000000 4.137862 5.155125 4.352939 5.247058 5.370686 2.420375 6.632471 2.880664 6.357050 1.412356 4.634200 7.538552 7.437568 2.453640 7.289054 4.396780 0.000000 4.687017 5.460747 5.311152 5.608061 5.823019 2.774709 6.946284 2.478023 6.526233 2.438724 5.335362 7.701290 7.534819 1.413221 7.645518 3.863632 1.413362 0.000000 2.820253 2.336840 4.115965 2.164521 3.471738 4.129198 3.950143 4.268963 1.095532 5.384270 4.738676 3.449403 2.204250 5.669928 5.469415 3.480425 6.544085 6.655613 0.000000 2.835233 4.121827 2.360925 4.152466 4.300743 2.162253 5.709334 3.466892 5.395091 1.096039 3.488565 6.666519 6.552357 3.916651 6.452575 4.750546 2.201464 3.448599 5.615937 0.000000 2.831666 4.439445 2.319097 2.764116 2.173233 3.284598 3.422368 4.452727 4.139885 3.189713 1.102754 4.591994 4.891080 5.291177 3.975581 5.231508 4.317365 5.243171 4.813367 2.734846 0.000000 3.550838 5.107792 3.719694 3.074339 2.176154 3.210946 3.134230 3.934093 4.370749 3.217031 1.107555 4.391660 4.903245 4.499647 3.440588 4.733905 3.920248 4.499995 5.166711 3.291068 1.786047 0.000000 4.294361 5.833260 4.037840 3.448345 2.175886 4.621095 2.713600 5.503668 4.649653 4.605810 1.101373 4.109699 4.906337 6.227707 2.583101 6.117371 5.477909 6.222122 5.579492 4.322034 1.786143 1.779368 0.000000 5.771158 6.339217 6.546519 3.853375 3.451994 6.632368 2.169109 6.758029 3.427979 7.559845 4.739081 1.096319 2.171199 7.826996 2.717681 6.202834 8.524647 8.635553 4.359664 7.711318 5.535726 5.233973 4.804262 0.000000 4.964850 4.871286 6.066018 3.407888 3.969683 6.085028 3.463237 6.061688 2.175602 7.289587 5.488106 2.181858 1.094725 7.325155 4.720409 5.122145 8.358867 8.365638 2.551024 7.527056 5.965005 5.980258 5.979296 2.505103 0.000000 5.080729 5.407413 6.238582 5.647084 6.092563 3.395617 6.965096 2.168913 6.147444 3.917840 6.115941 7.365405 7.013193 1.096277 7.826050 2.738413 3.443634 2.176464 6.145310 5.012843 6.267155 5.334180 7.070986 8.205407 7.635921 0.000000 5.738754 7.001889 5.739382 4.232791 2.928557 6.379934 2.184323 7.015617 4.898516 6.684512 3.036134 3.246439 4.485663 7.858906 1.106736 7.208993 7.579052 8.115837 5.968292 6.499566 3.842278 3.681699 2.310824 3.437291 5.365399 8.534636 0.000000 5.676645 6.972802 6.007236 4.190751 2.867630 5.816999 2.186803 6.176821 4.907293 6.158601 2.907034 3.311016 4.539873 6.811127 1.105471 6.390685 6.807194 7.103357 5.980564 6.239309 3.977620 3.002444 2.476747 3.540410 5.444282 7.355824 1.778169 0.000000 6.372345 7.418955 6.785506 4.585991 3.479413 6.906708 2.171125 7.211806 4.855979 7.467247 4.086394 2.619799 4.030797 8.038533 1.102919 7.100463 8.273604 8.528936 5.937432 7.513951 5.059095 4.480565 3.673727 2.331727 4.701635 8.516184 1.782572 1.785073 0.000000 4.368966 4.174682 5.906078 4.603443 5.422078 3.479357 6.105374 2.165880 4.584271 4.657337 6.020382 6.072945 5.386801 2.642348 7.263241 1.102259 4.883981 4.052223 4.364500 5.607404 6.239735 5.567726 7.035540 6.879470 5.777212 2.366225 8.063380 7.091154 7.801134 0.000000 3.042038 2.445349 4.624683 3.572011 4.725999 2.863263 5.574387 2.170300 3.451390 4.209308 5.456949 5.482263 4.553544 3.331528 6.934812 1.103888 4.900460 4.541802 2.963129 4.920933 5.461750 5.307799 6.523527 6.415276 4.959642 3.586505 7.583781 6.991422 7.548242 1.797658 0.000000 3.332754 3.459396 4.909924 2.984496 3.766259 2.980524 4.353379 2.177704 2.951876 4.304580 4.599773 4.302417 3.686624 3.238961 5.581614 1.106258 4.918512 4.481094 3.014925 5.066328 4.951667 4.333366 5.569477 5.151921 4.220771 3.424893 6.379492 5.538767 6.111661 1.784880 1.775948 0.000000 4.974588 6.052575 4.887065 6.109612 6.101039 3.416683 7.364569 3.975330 7.296490 2.176713 5.153110 8.375428 8.362634 3.448568 7.880688 5.491386 1.094707 2.185402 7.518722 2.543686 4.752310 4.443491 5.859648 9.347866 9.319975 4.350920 8.064577 7.343202 8.898664 5.956812 5.973537 5.996229 0.000000 5.782270 6.518442 6.358620 6.660793 6.803298 3.870225 7.866039 3.461484 7.562986 3.433435 6.247332 8.638974 8.521077 2.173883 8.462854 4.727624 2.178125 1.095568 7.696892 4.363083 6.195062 5.333576 7.061433 9.531111 9.335940 2.498078 8.948623 7.827768 9.320140 4.719921 5.450509 5.354772 2.519382 0.000000 C15H16O2S 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 0 244.22429999999986 AuxInfo=1/0/N:15,16,11,18,17,13,14,12,10,9,7,8,5,6,4,2,3,1/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s5;s6;s4;s6;s5;s7;s9s12;s8;s7;s8;s10;s14s17;s9;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5857715 0.2753050 0.2585095 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= 10440 NPrTT= 52428 LenC2= 9527 LenP2D= 30658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.97D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1127.86488247149 -1127.34137438684 0.523508084641 -1128.11411271363 -0.772738326783 -1127.72607728771 0.388035425923 -1128.48602262985 -0.759945342146 -1128.45512967222 0.030892957635 -1128.49307549361 -0.037945821396 -1128.51211360428 -0.019038110665 -1128.51227450884 -0.000160904561 -1128.51230783556 -0.000033326718 -1128.51231428522 -0.000006449664 -1128.51207718898 0.000237096239 -1128.51207744206 -0.000000253081 -1128.51207729150 0.000000150565 -1128.51207767941 -0.000000387916 -1128.51207772082 -0.000000041412 -1128.51207772571 -0.000000004885 -1128.51207772598 -0.000000000275 -1128.51207772601 -0.000000000029 -1128.51207772604 -0.000000000031 -1128.51207773 20 1.123714023094e+03 -5.529324393117e+03 1.834855699933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907102. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.04D+02 6.40D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.86D+02 2.63D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.57D-01 7.80D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.04D-04 1.83D-03. 71 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.36D-08 1.35D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.15D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.03D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.053 19.589 185.250 7.464 14.843 155.038 364.892 47.802 419.059 25.120 58.415 338.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2713.900S Fri Sep 8 07:36:09 2017 -88.28285 -18.75121 -18.75102 -9.95419 -9.95278 -9.94691 -9.94344 -9.93516 -9.92838 -9.92751 -9.92585 -9.92532 -9.92397 -9.92300 -9.92179 -9.90632 -9.89927 -9.89813 -7.87468 -5.89450 -5.89273 -5.89174 -0.95519 -0.86310 -0.80620 -0.80420 -0.72702 -0.72272 -0.71769 -0.70438 -0.65802 -0.64161 -0.62778 -0.62066 -0.56435 -0.55665 -0.53996 -0.52942 -0.48265 -0.46293 -0.44780 -0.43599 -0.43109 -0.41919 -0.40525 -0.39913 -0.39465 -0.38665 -0.38376 -0.38144 -0.37826 -0.36862 -0.35866 -0.35421 -0.35128 -0.33838 -0.33523 -0.32577 -0.32350 -0.32307 -0.31576 -0.25329 -0.24524 -0.23957 -0.23897 -0.23237 -0.22756 -0.22706 -0.22123 -0.07788 -0.06403 -0.06145 -0.05628 -0.05207 0.00122 0.00272 0.01289 0.07759 0.07921 0.08412 0.09290 0.09943 0.10534 0.11072 0.12240 0.12471 0.12695 0.13163 0.13791 0.14132 0.14507 0.14775 0.16187 0.16657 0.16782 0.17517 0.17892 0.19288 0.20755 0.22304 0.22540 0.23037 0.23146 0.24168 0.24578 0.26109 0.26437 0.26777 0.27461 0.28147 0.29002 0.30459 0.31356 0.32017 0.33140 0.33573 0.34034 0.34095 0.34296 0.35060 0.35869 0.36476 0.36910 0.37727 0.38576 0.38842 0.38949 0.39853 0.40029 0.40526 0.41433 0.41616 0.42348 0.42370 0.43984 0.46993 0.48026 0.48860 0.49746 0.50497 0.51332 0.52292 0.53726 0.56104 0.57510 0.58956 0.59428 0.60172 0.60426 0.61083 0.62191 0.63320 0.65800 0.69410 0.69836 0.70884 0.72438 0.73977 0.75558 0.77232 0.78957 0.80168 0.82666 0.84774 0.85805 0.88189 0.89915 0.91798 0.93778 0.94733 0.95733 0.96474 0.98361 0.99991 1.00955 1.01733 1.03456 1.05708 1.08322 1.09197 1.10622 1.12390 1.13208 1.15061 1.16107 1.17739 1.18850 1.20583 1.22924 1.24844 1.26553 1.28629 1.32068 1.35588 1.44191 1.45607 1.51132 1.58533 5.11226 5.13104 5.21791 7.48478 22.27112 22.28825 22.52438 22.53989 22.55546 22.57546 22.61564 22.62835 22.63644 22.65143 22.65690 22.67430 22.69248 22.76828 22.78930 41.45596 41.46951 191.74531 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 34 S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.814577 -0.542348 -0.543516 -0.193577 0.314084 -0.182478 0.350707 0.470294 -0.278193 -0.258526 -0.839914 -0.417847 -0.240712 -0.391654 -0.826769 -0.827825 -0.248244 -0.214509 0.309806 0.305302 0.283696 0.250321 0.240740 0.236659 0.241384 0.241124 0.239861 0.236279 0.232447 0.225318 0.283541 0.252998 0.242668 0.234306 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 S O O C C C C C C C C C C C C C C C 0.814577 -0.542348 -0.543516 -0.193577 0.314084 -0.182478 0.350707 0.470294 0.031613 0.046776 -0.065157 -0.181189 0.000673 -0.150530 -0.118182 -0.065968 -0.005576 0.019797 0.00000 -4.53800205e-01 1.56310397e+00 -2.17495304e+00 2.23052599e+02 1.95889752e+01 1.85250037e+02 7.46414337e+00 1.48430211e+01 1.55038157e+02 -13.4346 -9.6294 -0.0022 -0.0015 -0.0012 2.3851 32.8220 39.5026 49.8196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5018 39.4253 49.4783 76.7652 106.2700 140.6180 147.5239 159.4858 169.5516 185.9818 207.7418 220.3062 235.8094 244.3328 251.6456 271.5162 307.3563 336.7181 372.8675 420.0109 427.4916 454.2363 463.8166 502.4847 507.5703 525.7132 533.0690 542.8847 596.6252 645.7249 713.9176 716.6335 757.8841 770.0941 784.6677 793.0009 800.0235 817.6479 883.5557 902.8764 932.5898 971.5760 982.4021 990.8055 993.1376 995.1895 998.5548 1001.6421 1031.8629 1041.5590 1053.5518 1057.1535 1083.7296 1132.8722 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