Gaussian 09 GINC-KIMIK2073 CBGUSER 000233870 EM64L-G09RevD.01 19-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 282.25239999999985 0 1 AuxInfo=1/0/N:21,20,17,16,19,18,15,14,10,13,8,5,12,9,7,11,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38SOON2C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2;s5s7;s3s7;s5;s1;s4s11;s9s10;s11;s12;s2;s3;s14;s15s18;s16;s17;s8;s10;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18987.inp" -scrdir="/scratch/" chk=000233870.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233870 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 32 16 16 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 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 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 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 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 6 11 7 16 9 17 6 12 6 8 10 8 9 22 13 13 23 12 14 15 24 18 25 19 26 20 27 28 21 29 30 19 31 32 33 34 35 36 37 38 1.8127 1.745 1.3712 1.4666 1.3663 1.468 1.3052 1.4218 1.4555 1.4184 1.3941 1.3847 1.441 1.0877 1.3888 1.4072 1.0922 1.4225 1.3904 1.4035 1.0861 1.3965 1.0883 1.3933 1.0892 1.5158 1.1033 1.1033 1.5154 1.1031 1.1032 1.4077 1.0893 1.0901 1.0953 1.0995 1.0996 1.0954 1.0997 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 6 7 9 6 6 6 8 1 1 4 2 2 8 5 5 7 3 3 7 5 5 13 1 1 12 4 4 11 9 9 10 11 11 18 12 12 19 2 2 2 20 20 27 3 3 3 21 21 29 14 14 19 15 15 18 16 16 16 33 33 34 17 17 17 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 16 17 12 8 10 10 4 5 5 8 9 9 7 22 22 7 13 13 13 23 23 12 14 14 11 15 15 10 24 24 18 25 25 19 26 26 20 27 28 27 28 28 21 29 30 29 30 30 19 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 90.1276 117.4209 117.5543 112.3233 119.8629 119.6944 120.4427 113.3984 118.3397 128.2473 126.7597 113.0613 120.1789 119.2898 119.7602 120.9439 113.2737 126.852 119.8743 120.5892 120.1168 119.2937 109.1987 129.3034 121.4977 114.9491 124.9617 120.089 119.6209 121.444 118.935 117.8818 121.1876 120.9306 118.1383 120.0204 121.8413 102.6779 108.5135 108.5157 112.8957 112.906 110.8531 102.6656 108.4365 108.453 112.9494 112.9432 110.8971 121.0931 119.6383 119.2686 121.3002 119.5458 119.154 111.4682 111.1707 111.1532 108.266 108.2514 106.3296 111.4931 111.1748 111.1983 108.2341 108.246 106.2877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 16 16 7 7 7 17 17 9 9 9 12 12 6 6 8 8 10 10 6 6 10 10 6 6 8 8 2 2 9 9 2 2 8 8 3 3 7 7 5 5 23 23 1 1 14 14 1 1 12 12 4 4 11 11 11 11 25 25 12 12 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 14 14 31 31 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 6 6 11 11 7 7 16 16 16 9 9 17 17 17 6 6 12 12 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 4 5 12 14 8 9 20 27 28 7 13 21 29 30 1 5 11 15 1 4 1 4 7 22 7 22 13 23 13 23 5 22 5 22 3 13 3 13 10 24 10 24 9 24 9 24 4 15 4 15 18 25 18 25 19 26 19 26 19 31 19 31 18 32 18 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 -0.5224 -179.2462 0.4437 -179.7319 -0.1618 179.7407 -179.9781 -60.2511 60.282 -179.3225 0.6297 179.7326 -60.5198 59.9847 0.4269 178.9966 -0.0744 179.7358 -35.1655 146.3259 144.8025 -33.706 179.3594 -1.525 -0.6084 178.5071 -179.215 1.016 0.7529 -179.0161 179.9608 0.856 0.0645 -179.0403 0.3869 -179.5689 -179.7035 0.3407 179.8466 -0.3096 -0.2041 179.6397 -0.3394 179.8129 179.4315 -0.4162 -0.3179 179.8619 179.8415 0.0214 -179.7997 0.167 0.0057 179.9725 -179.8337 0.1247 -0.0326 179.9258 -0.0208 179.9763 -179.9877 0.0094 0.0179 -179.9934 -179.9397 0.049 179.9117 -59.1924 59.0466 63.277 -175.8271 -57.5882 -63.4461 57.4498 175.6888 -179.8742 -58.9991 59.2192 63.5642 -175.5607 -57.3423 -63.2961 57.579 175.7974 0.0092 -179.9796 -179.988 0.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11092 LenP2D= 34390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00555 0.00561 0.00761 0.00864 0.01442 0.01704 0.01775 0.01794 0.01834 0.01847 0.01938 0.01984 0.02014 0.02039 0.02044 0.02067 0.02078 0.02088 0.02091 0.02122 0.02140 0.02145 0.02160 0.02175 0.02179 0.03443 0.05478 0.05501 0.05655 0.05736 0.05759 0.05772 0.05782 0.05809 0.10879 0.10985 0.13429 0.13543 0.14468 0.15735 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16046 0.16066 0.16238 0.17394 0.21632 0.21957 0.22154 0.22581 0.22768 0.23036 0.23704 0.24607 0.24926 0.24999 0.25000 0.25034 0.25147 0.25907 0.26968 0.28320 0.30789 0.31167 0.32836 0.33313 0.33323 0.33333 0.33349 0.33716 0.33727 0.33737 0.33939 0.34205 0.34252 0.34565 0.34813 0.34901 0.34911 0.35037 0.35157 0.35402 0.36054 0.37191 0.37811 0.38413 0.39443 0.40974 0.41693 0.42313 0.43261 0.43879 0.45438 0.45677 0.46197 0.46474 0.47686 0.49763 0.51186 0.52258 0.60817 RFO step: Lambda=-9.42838567D-08. 1 2 0.00075490 0.00000062 0.00000033 0.00000003 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 R37 R38 R39 R40 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 A61 A62 A63 A64 A65 A66 A67 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 3.55914 3.41663 2.64034 2.79200 2.63214 2.79549 2.49687 2.65132 2.76422 2.69237 2.67834 2.65878 2.71387 2.06753 2.67374 2.66125 2.06626 2.71446 2.66027 2.67624 2.06624 2.67211 2.06774 2.66157 2.06721 2.88386 2.09707 2.09711 2.88320 2.09624 2.09631 2.68594 2.06991 2.06973 2.08854 2.08451 2.08455 2.08861 2.08448 2.08450 1.51940 2.05199 2.05527 1.97656 2.12597 2.07914 2.07807 1.98735 2.10036 2.19547 2.17859 2.01712 2.08748 2.11091 2.08302 2.08926 2.02098 2.18138 2.08083 2.10111 2.07180 2.11027 1.92672 2.23615 2.12031 2.01475 2.18232 2.08611 2.10797 2.09668 2.07854 2.06221 2.11826 2.10271 2.07838 2.07881 2.12600 1.86006 1.90984 1.90991 1.94348 1.94370 1.89637 1.85992 1.90762 1.90779 1.94519 1.94480 1.89784 2.11047 2.08249 2.09022 2.10888 2.08862 2.08569 1.92123 1.92989 1.92983 1.89595 1.89588 1.89019 1.92069 1.93036 1.93090 1.89549 1.89558 1.88993 0.00016 -3.13961 0.00002 -3.14129 0.00225 -3.13867 3.13996 -1.03982 1.03625 3.13957 -0.00167 -3.14116 -1.03702 1.03825 -0.00029 3.13937 0.00031 -3.14120 0.00192 -3.13761 -3.14138 0.00227 3.13877 -0.00161 -0.00111 -3.14150 -3.13914 0.00178 0.00079 -3.14148 -3.14046 -0.00008 0.00044 3.14082 0.00025 3.14151 -3.14071 0.00055 3.14036 -0.00087 -0.00087 3.14109 0.00020 3.14143 -3.14070 0.00053 -0.00018 3.14134 3.14115 -0.00052 -3.14147 -0.00009 0.00043 -3.14137 -3.14152 -0.00011 0.00016 3.14157 -0.00001 -3.14153 -3.14139 0.00027 0.00026 -3.14154 -3.14114 0.00025 3.14059 -1.04761 1.04575 1.05894 -3.12926 -1.03590 -1.06072 1.03426 3.12762 -3.13917 -1.04483 1.04921 1.06417 -3.12467 -1.03063 -1.05934 1.03501 3.12904 -0.00034 3.14145 3.14118 -0.00021 -0.00007 0.00006 0.00006 0.00001 0.00007 0.00001 0.00009 -0.00003 -0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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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0.00008 0.00004 0.00014 -0.00010 -0.00004 0.00005 0.00000 -0.00005 -0.00001 0.00003 -0.00002 0.00004 -0.00009 0.00006 0.00000 0.00006 -0.00010 0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00008 0.00007 -0.00004 0.00002 0.00002 -0.00018 0.00003 0.00007 -0.00004 0.00000 0.00013 -0.00017 0.00003 0.00004 -0.00003 -0.00001 0.00014 -0.00005 0.00000 0.00000 0.00004 -0.00175 -0.00153 0.00004 0.00013 0.00009 -0.00048 -0.00068 0.00068 0.00071 0.00069 0.00009 0.00004 -0.00010 0.00002 -0.00003 0.00003 -0.00017 -0.00010 -0.00014 -0.00013 -0.00001 0.00000 0.00014 0.00013 0.00001 0.00000 0.00018 0.00017 -0.00004 -0.00005 -0.00031 -0.00012 -0.00011 0.00009 0.00013 0.00019 -0.00009 -0.00002 0.00004 -0.00003 0.00005 -0.00001 0.00005 -0.00006 0.00001 -0.00010 -0.00002 0.00004 0.00002 0.00009 -0.00007 -0.00006 0.00006 0.00006 0.00009 -0.00001 0.00003 -0.00008 0.00006 -0.00002 0.00005 -0.00003 0.00030 0.00016 0.00038 0.00021 0.00006 0.00028 0.00019 0.00004 0.00026 0.00011 -0.00002 0.00020 0.00014 0.00002 0.00023 0.00011 -0.00002 0.00020 -0.00014 -0.00006 -0.00003 0.00005 3.55861 3.41686 2.64051 2.79213 2.63234 2.79565 2.49714 2.65129 2.76420 2.69235 2.67840 2.65880 2.71375 2.06754 2.67379 2.66121 2.06624 2.71441 2.66025 2.67625 2.06624 2.67210 2.06776 2.66158 2.06722 2.88384 2.09707 2.09712 2.88318 2.09624 2.09631 2.68596 2.06991 2.06971 2.08857 2.08449 2.08452 2.08865 2.08446 2.08447 1.51943 2.05192 2.05520 1.97633 2.12591 2.07925 2.07803 1.98753 2.10064 2.19501 2.17864 2.01710 2.08745 2.11098 2.08296 2.08924 2.02093 2.18144 2.08082 2.10108 2.07183 2.11028 1.92659 2.23624 2.12035 2.01489 2.18222 2.08608 2.10802 2.09667 2.07849 2.06220 2.11829 2.10269 2.07842 2.07871 2.12605 1.86006 1.90989 1.90982 1.94353 1.94370 1.89636 1.85991 1.90758 1.90780 1.94523 1.94480 1.89784 2.11048 2.08241 2.09029 2.10884 2.08863 2.08571 1.92105 1.92992 1.92989 1.89591 1.89587 1.89032 1.92052 1.93038 1.93094 1.89546 1.89557 1.89007 0.00010 -3.13961 0.00002 -3.14125 0.00050 -3.14021 3.14000 -1.03969 1.03634 3.13909 -0.00235 -3.14048 -1.03631 1.03894 -0.00019 3.13940 0.00021 -3.14118 0.00189 -3.13758 -3.14155 0.00216 3.13863 -0.00174 -0.00112 -3.14149 -3.13900 0.00190 0.00080 -3.14148 -3.14028 0.00009 0.00040 3.14077 -0.00006 3.14140 -3.14082 0.00064 3.14048 -0.00068 -0.00096 3.14107 0.00024 3.14140 -3.14065 0.00051 -0.00013 3.14128 3.14117 -0.00062 -3.14150 -0.00005 0.00045 -3.14128 -3.14158 -0.00017 0.00022 -3.14155 0.00009 -3.14154 -3.14136 0.00019 0.00031 -3.14156 -3.14109 0.00022 3.14090 -1.04745 1.04613 1.05914 -3.12921 -1.03562 -1.06053 1.03430 3.12789 -3.13907 -1.04485 1.04940 1.06431 -3.12465 -1.03040 -1.05923 1.03499 3.12924 -0.00048 3.14139 3.14116 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.003578 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456521e-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 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 7 7 8 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 6 11 7 16 9 17 6 12 6 8 10 8 9 22 13 13 23 12 14 15 24 18 25 19 26 20 27 28 21 29 30 19 31 32 33 34 35 36 37 38 1.8834 1.808 1.3972 1.4775 1.3929 1.4793 1.3213 1.403 1.4628 1.4247 1.4173 1.407 1.4361 1.0941 1.4149 1.4083 1.0934 1.4364 1.4078 1.4162 1.0934 1.414 1.0942 1.4084 1.0939 1.5261 1.1097 1.1097 1.5257 1.1093 1.1093 1.4213 1.0953 1.0953 1.1052 1.1031 1.1031 1.1052 1.1031 1.1031 -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 = 0.0001|-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 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 A61 A62 A63 A64 A65 A66 A67 6 7 9 6 6 6 8 1 1 4 2 2 8 5 5 7 3 3 7 5 5 13 1 1 12 4 4 11 9 9 10 11 11 18 12 12 19 2 2 2 20 20 27 3 3 3 21 21 29 14 14 19 15 15 18 16 16 16 33 33 34 17 17 17 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 16 17 12 8 10 10 4 5 5 8 9 9 7 22 22 7 13 13 13 23 23 12 14 14 11 15 15 10 24 24 18 25 25 19 26 26 20 27 28 27 28 28 21 29 30 29 30 30 19 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 87.0554 117.5705 117.7581 113.2483 121.8089 119.1262 119.0649 113.8665 120.342 125.7914 124.8239 115.5724 119.6036 120.9462 119.3482 119.7055 115.7938 124.9836 119.2226 120.3847 118.7056 120.9098 110.393 128.1221 121.4848 115.4368 125.0377 119.5256 120.7779 120.1306 119.0914 118.1561 121.3675 120.4764 119.0824 119.107 121.8106 106.5737 109.4256 109.4299 111.3532 111.3658 108.654 106.5655 109.2987 109.3086 111.4509 111.4288 108.7383 120.9211 119.3181 119.7608 120.83 119.669 119.501 110.0783 110.5748 110.5709 108.6301 108.6257 108.3 110.0472 110.6013 110.6324 108.6033 108.6085 108.2852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 6 6 16 16 7 7 7 17 17 9 9 9 12 12 6 6 8 8 10 10 6 6 10 10 6 6 8 8 2 2 9 9 2 2 8 8 3 3 7 7 5 5 23 23 1 1 14 14 1 1 12 12 4 4 11 11 11 11 25 25 12 12 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 14 14 31 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 6 6 11 11 7 7 16 16 16 9 9 17 17 17 6 6 12 12 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 4 5 12 14 8 9 20 27 28 7 13 21 29 30 1 5 11 15 1 4 1 4 7 22 7 22 13 23 13 23 5 22 5 22 3 13 3 13 10 24 10 24 9 24 9 24 4 15 4 15 18 25 18 25 19 26 19 26 19 31 19 31 18 32 18 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 0.009 -179.8866 0.0009 -179.9829 0.1291 -179.8328 179.9064 -59.577 59.3725 179.884 -0.0957 -179.9753 -59.4169 59.4872 -0.0165 179.8724 0.0177 -179.9777 0.1102 -179.772 -179.9878 0.1299 179.8384 -0.0924 -0.0636 -179.9944 -179.8596 0.1018 0.0451 -179.9935 -179.9351 -0.0046 0.0254 179.9559 0.0145 179.9955 -179.9495 0.0315 179.9291 -0.0498 -0.05 179.9711 0.0115 179.9906 -179.949 0.0301 -0.0103 179.9854 179.9748 -0.0296 -179.9931 -0.005 0.0248 -179.9872 -179.9956 -0.0062 0.0093 -180.0014 -0.0003 -179.9965 -179.9885 0.0154 0.0148 -179.9967 -179.9743 0.0143 179.9428 -60.0235 59.9172 60.6727 -179.2937 -59.353 -60.7748 59.2589 179.1996 -179.8614 -59.8643 60.1151 60.9725 -179.0304 -59.051 -60.6957 59.3015 179.2808 -0.0196 179.9918 179.9765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 282.25239999999985 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1.414022 2.460856 9.294464 11.368871 0.000000 4.601584 9.655210 10.305016 3.756222 6.120569 4.699819 8.508845 7.181271 8.916423 6.676155 2.808759 2.434835 8.083979 2.466814 1.408444 9.643278 10.980887 1.421340 0.000000 6.588965 2.407925 4.760109 8.072935 5.804160 6.769659 3.721205 4.384666 4.794389 6.526561 8.390266 8.894665 6.104341 9.398607 10.306981 1.526072 6.165610 10.733190 11.137343 0.000000 9.239448 4.757997 2.408982 8.711456 6.536093 7.987528 4.794414 6.099111 3.719143 5.794403 10.511758 10.080073 4.392201 11.899796 11.155271 6.162667 1.525726 12.803854 12.466121 6.368972 0.000000 2.692814 2.754046 4.563571 4.067968 2.180574 2.747264 2.168454 1.094088 3.450131 3.439033 4.423925 4.824547 3.916003 5.589759 6.236698 2.553685 5.881727 6.829740 7.100804 4.070351 6.962614 0.000000 4.551620 5.324640 4.664822 2.585134 2.166343 2.673544 3.930262 3.435189 3.449059 1.093420 4.908106 3.966740 2.181923 6.272556 4.778660 6.210344 4.968063 6.790507 6.158296 7.612057 6.491254 4.334326 0.000000 6.335263 4.574904 2.769247 4.981732 3.435497 4.644669 3.455017 3.915281 2.179582 2.162430 7.136031 6.384593 1.093407 8.539103 7.276957 5.887447 2.574538 9.202871 8.647983 6.973912 4.091165 5.009333 2.501629 0.000000 3.131732 8.476467 9.974990 4.587236 5.906665 4.575218 7.719457 6.322806 8.639885 7.057618 2.186930 3.478751 8.332925 1.094203 3.963934 7.951567 11.039330 2.183161 3.458653 9.275182 12.357394 5.725031 7.075788 9.219681 0.000000 4.838041 8.970157 9.077028 2.760585 5.207184 4.047977 7.668023 6.519168 7.739629 5.318980 3.452607 2.170142 6.671387 3.963553 1.093922 9.291542 9.515035 3.462076 2.191953 10.817560 11.035818 6.776656 4.549250 7.028556 5.057748 0.000000 4.682560 2.122493 4.622889 6.258705 4.188913 4.956798 2.744573 2.832579 4.085061 5.148520 6.460349 6.993436 5.103529 7.474220 8.399638 1.109723 6.078738 8.791299 9.194745 2.189442 6.737642 2.312390 6.168486 6.112353 7.399012 8.955029 0.000000 4.680688 2.122562 4.620193 6.253951 4.186554 4.953635 2.743196 2.831467 4.082537 5.145644 6.456058 6.988112 5.100631 7.469837 8.393308 1.109742 6.074798 8.785778 9.188328 2.189614 6.733925 2.312608 6.165282 6.109257 7.395616 8.948296 1.803001 0.000000 7.991940 4.621242 2.122152 7.059821 5.154713 6.520889 4.083529 5.099186 2.743254 4.179683 9.043838 8.446171 2.838717 10.444079 9.416249 6.073696 1.109285 11.222158 10.761051 6.735443 2.190030 6.104747 4.713535 2.332322 11.017224 9.211661 6.622963 6.368476 0.000000 7.995542 4.623156 2.122303 7.063946 5.156751 6.524065 4.085187 5.101253 2.743921 4.180669 9.048802 8.451261 2.838585 10.449566 9.422085 6.077122 1.109319 11.228302 10.767383 6.739141 2.189779 6.107306 4.714370 2.330181 11.022520 9.217456 6.376465 6.622357 1.803253 0.000000 5.061126 10.478249 11.582467 5.319002 7.348057 5.888589 9.522020 8.122307 10.195919 8.198478 3.414646 3.920580 9.586366 2.171649 3.447628 10.160721 12.447662 1.095350 2.183023 11.562365 13.873697 7.752983 7.885186 10.297181 2.505359 4.363631 9.630446 9.624986 12.306118 12.312505 0.000000 5.695816 10.691319 11.222687 4.661338 7.091875 5.703875 9.512803 8.209660 9.842918 7.531367 3.903897 3.428875 8.930504 3.451725 2.170353 10.719912 11.819892 2.180130 1.095252 12.219075 13.322663 8.172391 6.911781 9.413362 4.353802 2.527299 10.274517 10.267568 11.559501 11.566210 2.504395 0.000000 6.765738 3.381915 5.841189 8.553777 6.438628 7.233272 4.591376 5.018837 5.777484 7.313001 8.570566 9.235616 7.031194 9.450745 10.651003 2.169893 7.260698 10.828382 11.365645 1.105209 7.469945 4.486018 8.378520 7.951055 9.199637 11.252174 2.535518 2.536373 7.811443 7.815540 11.582874 12.458540 0.000000 7.167427 2.657711 4.668148 8.502423 6.182010 7.225831 3.987154 4.803177 4.886250 6.780215 8.946567 9.382739 6.232189 9.988455 10.782385 2.174589 5.991394 11.301300 11.655807 1.103073 6.053425 4.614968 7.864596 7.024766 9.900175 11.246554 3.105064 2.533122 6.469150 6.717154 12.149229 12.727502 1.793649 0.000000 7.168812 2.656777 4.669416 8.505604 6.183124 7.227748 3.987305 4.803422 4.887243 6.781627 8.949771 9.386574 6.233527 9.991996 10.787152 2.174556 5.993898 11.305776 11.660859 1.103094 6.055960 4.614806 7.866346 7.026296 9.903145 11.251610 2.533470 3.105167 6.716428 6.475453 12.153830 12.733073 1.793615 1.788216 0.000000 10.111462 5.839510 3.383019 9.360014 7.322843 8.747627 5.777977 7.027364 4.590255 6.431009 11.288672 10.751116 5.026818 12.689372 11.746082 7.257975 2.169219 13.522618 13.092389 7.469857 1.105244 7.941703 6.996413 4.506993 13.204999 11.535175 7.814138 7.810431 2.537912 2.535817 14.604791 13.898839 8.569342 7.133352 7.135809 0.000000 9.382684 4.665012 2.657378 9.038308 6.790230 8.241812 4.885797 6.226098 3.983941 6.171764 10.729417 10.379911 4.810076 12.098362 11.499997 5.989096 2.174610 13.053246 12.781224 6.054214 1.103060 7.011874 6.931690 4.634556 12.502682 11.434331 6.472028 6.713024 3.105473 2.534201 14.109114 13.665225 7.134486 5.843412 5.565623 1.793365 0.000000 9.382407 4.667042 2.659935 9.036828 6.790939 8.241508 4.887607 6.227363 3.985874 6.172605 10.727609 10.377660 4.811496 12.096092 11.496796 5.989734 2.175009 13.050130 12.777652 6.054469 1.103068 7.012935 6.932126 4.636025 12.500759 11.430857 6.716882 6.468884 2.533411 3.105617 14.105782 13.661115 7.134367 5.563458 5.846151 1.793430 1.788017 0.000000 0.5941497 0.1203054 0.1003059 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= 236 236 237 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11010 LenP2D= 34072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 235 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.63841889181 -1259.62242701953 0.015991872281 -1259.89125679004 -0.268829770509 -1258.94504526258 0.946211527459 -1259.94524364492 -1.000198382337 -1260.03365062747 -0.088406982556 -1260.03675992542 -0.003109297949 -1260.03693354559 -0.000173620173 -1260.03708388781 -0.000150342219 -1260.03709195629 -0.000008068476 -1260.03711809278 -0.000026136487 -1260.03712192972 -0.000003836942 -1260.03712069142 0.000001238299 -1260.03712222517 -0.000001533755 -1260.03712227768 -0.000000052506 -1260.03712227907 -0.000000001387 -1260.03712227913 -0.000000000066 -1260.03712227916 -0.000000000023 -1260.03712228 18 1.255672510509e+03 -6.287592148913e+03 2.105041826315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.25343147e-01 2.28813364e-01 -1.65070456e-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 34 35 36 37 38 16 8 8 7 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 1 1 1 1 -0.018525037 0.035852641 -0.019170558 -0.004470312 0.005183917 0.000936378 -0.008715002 -0.000829469 -0.000434558 0.018741428 -0.014864569 0.007345194 0.008404298 0.004012618 0.002932396 -0.004273581 0.001104937 -0.000092603 -0.008335310 -0.015859424 -0.003120643 0.005777513 0.001935907 -0.001428991 0.006484814 0.017655435 0.002409552 -0.001031151 -0.013777858 0.000287732 0.002508686 -0.009330723 0.005856829 -0.015166435 -0.013322841 0.004225735 0.006273372 -0.008851445 -0.000362063 0.002868261 0.010321708 -0.004747022 -0.003089543 -0.006146747 0.002782320 -0.008938745 -0.004393822 -0.000940085 -0.003106426 0.009259718 0.001041212 0.010002754 0.003246666 -0.000808248 0.010660472 -0.004865752 0.003529178 -0.004050847 0.007411356 0.000911778 -0.008380698 -0.002175748 -0.000519090 0.001986112 0.003534697 0.000728075 0.002513067 0.000658940 -0.000147352 -0.002579257 -0.004328927 -0.000865865 0.000909202 0.003628747 -0.001725819 -0.000995974 -0.002477307 0.001174245 0.002932275 0.003897540 0.001860366 0.003172495 0.004145043 -0.000574051 -0.000626861 -0.004754182 -0.001787783 -0.000697890 -0.005000317 0.000491827 0.003531631 0.002146916 -0.000810155 0.003086361 -0.001649249 0.001119025 0.001419204 0.006555915 0.000964898 0.001227250 -0.000585696 -0.003665185 0.000930959 -0.001548210 0.003416054 -0.003572603 -0.005641066 -0.000853386 0.001455251 -0.000526872 0.003480994 0.001670267 0.000377524 -0.003440331 0.035852641 0.007017778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.05166468540 -1260.05167970414 -0.000015018731 -1260.05167941265 0.000000291488 -1260.05167984103 -0.000000428379 -1260.05167987796 -0.000000036933 -1260.05167988703 -0.000000009070 -1260.05167988726 -0.000000000229 -1260.05167988730 -0.000000000039 -1260.05167988724 0.000000000056 -1260.05167989 9 1.254716450997e+03 -6.240789513088e+03 2.082193885860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -88.111043 -18.795179 -18.790196 -14.003673 -9.972193 -9.970915 -9.968568 -9.960247 -9.957029 -9.942901 -9.941823 -9.924818 -9.917072 -9.912848 -9.911662 -9.911280 -9.909677 -9.909120 -9.906834 -9.895081 -9.892769 -7.712370 -5.734142 -5.730249 -5.723480 -0.979652 -0.961470 -0.886473 -0.786675 -0.773375 -0.728178 -0.719580 -0.702501 -0.689719 -0.676609 -0.663933 -0.647915 -0.600420 -0.575301 -0.567179 -0.548009 -0.540037 -0.530058 -0.510259 -0.489257 -0.466476 -0.448022 -0.436067 -0.434948 -0.429948 -0.428974 -0.417900 -0.403129 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74107 1.22730 0.97871 1.00609 1.08480 0.86765 1.79084 1.79674 1.80740 0.21155 0.21075 0.20964 0.60740 0.68163 0.81118 0.34202 0.54434 0.88280 1.13235 0.85931 0.94714 0.90976 1.15561 0.96457 1.30528 0.35491 0.14633 0.46524 1.13235 0.85931 0.94832 0.90630 1.02957 1.09995 1.29494 0.23457 0.26269 0.46055 1.15971 0.83030 0.88145 0.75360 0.93162 1.11254 0.89130 -0.06122 0.24621 0.28745 1.17429 0.81384 0.74831 0.45398 0.88573 0.92526 0.81463 -0.21648 -0.38947 0.20381 1.17457 0.81372 0.75877 0.69726 0.93505 0.79394 0.78800 -0.05981 0.21568 0.26778 1.17438 0.81389 0.76727 0.32601 0.88416 0.83316 0.83552 0.03017 -0.07818 0.20376 1.17427 0.81396 0.74015 0.58494 0.90350 0.93769 0.80666 0.10180 0.14523 0.28983 1.17440 0.81392 0.77169 0.32914 0.77393 0.94544 0.82487 -0.00439 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AuxInfo=1/0/N:21,20,17,16,19,18,15,14,10,13,8,5,12,9,7,11,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38SOON2C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2;s5s7;s3s7;s5;s1;s4s11;s9s10;s11;s12;s2;s3;s14;s15s18;s16;s17;s8;s10;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000233870 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:21,20,17,16,19,18,15,14,10,13,8,5,12,9,7,11,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38SOON2C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2;s5s7;s3s7;s5;s1;s4s11;s9s10;s11;s12;s2;s3;s14;s15s18;s16;s17;s8;s10;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19645.inp" -scrdir="/scratch/" chk=000233870-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233870 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 32 16 16 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 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 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 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| 0.000190 0.000041 0.020766 0.006371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1643.8274970752 252 584 252 79 79 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 38 38 38 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 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:21,20,17,16,19,18,15,14,10,13,8,5,12,9,7,11,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38SOON2C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2;s5s7;s3s7;s5;s1;s4s11;s9s10;s11;s12;s2;s3;s14;s15s18;s16;s17;s8;s10;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.432177 0.000000 6.848733 2.645318 0.000000 2.703108 6.217770 6.563275 0.000000 2.910385 3.773679 4.239355 2.479140 0.000000 1.883413 5.007734 5.702115 1.321286 1.462763 0.000000 4.592685 1.397208 2.396528 4.941094 2.463953 3.810949 0.000000 3.192202 2.485342 3.691879 3.758839 1.424743 2.523199 1.406963 0.000000 5.528764 2.397268 1.392871 5.181652 2.849177 4.311649 1.436118 2.457292 0.000000 4.223139 4.231252 3.759891 2.930083 1.417317 2.483276 2.836965 2.449621 2.454454 0.000000 1.808000 7.102678 8.189262 2.400634 3.976293 2.542884 6.108716 4.712058 6.810236 4.980327 0.000000 2.672478 7.268106 7.881983 1.403021 3.685736 2.275458 6.085903 4.783980 6.490929 4.320644 1.436432 0.000000 5.360583 3.698451 2.490343 4.337775 2.451765 3.779942 2.459336 2.821929 1.414882 1.408274 6.316566 5.724869 0.000000 2.897099 8.325900 9.560391 3.712853 5.369985 3.948237 7.418397 6.012197 8.189543 6.386062 1.407756 2.481399 7.724123 0.000000 4.026028 8.630852 9.055547 2.501120 4.959219 3.623303 7.404863 6.146476 7.678806 5.362289 2.464551 1.416206 6.763514 2.869764 0.000000 5.135460 1.477465 4.122278 6.548291 4.313286 5.243678 2.458861 2.888640 3.752564 5.143123 6.922515 7.376970 4.917365 7.989696 8.787298 0.000000 7.954555 4.123989 1.479309 7.232924 5.153633 6.581165 3.754654 4.915612 2.459217 4.304984 9.121011 8.614426 2.896934 10.520805 9.655822 5.600314 0.000000 4.160195 9.522873 10.529667 4.223825 6.290760 4.828306 8.515820 7.125761 9.139884 7.109181 2.420716 2.825293 8.500636 1.414022 2.460856 9.294465 11.368872 0.000000 4.601583 9.655209 10.305015 3.756221 6.120569 4.699819 8.508844 7.181270 8.916423 6.676154 2.808759 2.434834 8.083979 2.466814 1.408444 9.643278 10.980887 1.421340 0.000000 6.588965 2.407925 4.760109 8.072935 5.804160 6.769659 3.721205 4.384665 4.794389 6.526562 8.390266 8.894665 6.104341 9.398607 10.306980 1.526071 6.165610 10.733190 11.137342 0.000000 9.239449 4.757998 2.408982 8.711456 6.536093 7.987528 4.794415 6.099112 3.719144 5.794403 10.511758 10.080074 4.392201 11.899796 11.155272 6.162668 1.525726 12.803855 12.466121 6.368973 0.000000 2.692814 2.754046 4.563571 4.067968 2.180573 2.747263 2.168453 1.094088 3.450131 3.439033 4.423924 4.824547 3.916003 5.589759 6.236697 2.553686 5.881728 6.829740 7.100803 4.070351 6.962615 0.000000 4.551620 5.324640 4.664822 2.585134 2.166343 2.673544 3.930262 3.435188 3.449058 1.093419 4.908107 3.966740 2.181923 6.272556 4.778660 6.210344 4.968063 6.790507 6.158296 7.612056 6.491254 4.334325 0.000000 6.335263 4.574904 2.769246 4.981732 3.435497 4.644669 3.455017 3.915281 2.179582 2.162430 7.136031 6.384593 1.093406 8.539103 7.276957 5.887447 2.574538 9.202871 8.647982 6.973912 4.091166 5.009333 2.501629 0.000000 3.131732 8.476466 9.974990 4.587236 5.906665 4.575218 7.719456 6.322805 8.639884 7.057618 2.186929 3.478751 8.332925 1.094202 3.963934 7.951567 11.039330 2.183161 3.458653 9.275181 12.357394 5.725030 7.075787 9.219681 0.000000 4.838040 8.970156 9.077027 2.760585 5.207183 4.047977 7.668022 6.519167 7.739628 5.318979 3.452607 2.170142 6.671386 3.963552 1.093923 9.291542 9.515034 3.462077 2.191953 10.817559 11.035818 6.776655 4.549250 7.028555 5.057748 0.000000 4.682560 2.122492 4.622889 6.258705 4.188913 4.956797 2.744572 2.832579 4.085061 5.148520 6.460349 6.993436 5.103528 7.474220 8.399637 1.109723 6.078737 8.791299 9.194744 2.189442 6.737641 2.312390 6.168486 6.112352 7.399011 8.955028 0.000000 4.680688 2.122562 4.620193 6.253951 4.186555 4.953635 2.743196 2.831467 4.082537 5.145645 6.456058 6.988112 5.100631 7.469837 8.393308 1.109741 6.074799 8.785778 9.188328 2.189613 6.733926 2.312609 6.165282 6.109257 7.395616 8.948296 1.803000 0.000000 7.991940 4.621242 2.122151 7.059821 5.154713 6.520888 4.083529 5.099186 2.743254 4.179684 9.043838 8.446171 2.838717 10.444079 9.416249 6.073696 1.109285 11.222159 10.761051 6.735442 2.190030 6.104747 4.713535 2.332323 11.017223 9.211661 6.622963 6.368476 0.000000 7.995542 4.623156 2.122303 7.063946 5.156751 6.524064 4.085187 5.101253 2.743920 4.180669 9.048802 8.451261 2.838585 10.449566 9.422085 6.077122 1.109318 11.228303 10.767382 6.739141 2.189778 6.107306 4.714369 2.330181 11.022520 9.217455 6.376464 6.622357 1.803252 0.000000 5.061125 10.478248 11.582467 5.319002 7.348057 5.888588 9.522019 8.122307 10.195918 8.198477 3.414645 3.920579 9.586365 2.171649 3.447627 10.160722 12.447662 1.095349 2.183023 11.562365 13.873697 7.752982 7.885185 10.297180 2.505359 4.363631 9.630446 9.624985 12.306117 12.312504 0.000000 5.695816 10.691319 11.222688 4.661338 7.091875 5.703876 9.512803 8.209660 9.842918 7.531367 3.903897 3.428874 8.930504 3.451724 2.170353 10.719913 11.819892 2.180130 1.095252 12.219075 13.322664 8.172391 6.911781 9.413362 4.353801 2.527299 10.274517 10.267568 11.559501 11.566210 2.504395 0.000000 6.765739 3.381914 5.841189 8.553777 6.438628 7.233271 4.591376 5.018837 5.777484 7.313002 8.570566 9.235616 7.031194 9.450745 10.651002 2.169892 7.260698 10.828383 11.365645 1.105208 7.469945 4.486018 8.378520 7.951054 9.199638 11.252174 2.535518 2.536373 7.811442 7.815539 11.582874 12.458540 0.000000 7.167428 2.657711 4.668148 8.502423 6.182010 7.225831 3.987154 4.803177 4.886250 6.780216 8.946567 9.382739 6.232189 9.988455 10.782385 2.174589 5.991394 11.301301 11.655807 1.103073 6.053425 4.614969 7.864596 7.024766 9.900175 11.246554 3.105064 2.533122 6.469150 6.717153 12.149229 12.727502 1.793648 0.000000 7.168812 2.656777 4.669417 8.505604 6.183124 7.227747 3.987305 4.803422 4.887243 6.781627 8.949772 9.386575 6.233528 9.991996 10.787152 2.174556 5.993899 11.305777 11.660859 1.103095 6.055961 4.614807 7.866345 7.026296 9.903145 11.251610 2.533470 3.105167 6.716428 6.475453 12.153830 12.733073 1.793615 1.788216 0.000000 10.111462 5.839511 3.383019 9.360015 7.322843 8.747627 5.777977 7.027365 4.590256 6.431009 11.288672 10.751116 5.026818 12.689372 11.746083 7.257975 2.169219 13.522618 13.092389 7.469857 1.105244 7.941703 6.996413 4.506994 13.204999 11.535175 7.814138 7.810431 2.537912 2.535817 14.604791 13.898840 8.569341 7.133351 7.135809 0.000000 9.382684 4.665013 2.657378 9.038308 6.790230 8.241811 4.885798 6.226098 3.983942 6.171764 10.729417 10.379912 4.810076 12.098362 11.499997 5.989096 2.174610 13.053247 12.781224 6.054213 1.103060 7.011874 6.931689 4.634556 12.502682 11.434331 6.472028 6.713024 3.105473 2.534201 14.109113 13.665226 7.134486 5.843412 5.565623 1.793365 0.000000 9.382408 4.667043 2.659935 9.036829 6.790939 8.241508 4.887608 6.227364 3.985875 6.172606 10.727610 10.377661 4.811497 12.096093 11.496796 5.989734 2.175009 13.050131 12.777652 6.054469 1.103069 7.012935 6.932126 4.636026 12.500759 11.430858 6.716882 6.468885 2.533411 3.105617 14.105782 13.661116 7.134367 5.563458 5.846151 1.793430 1.788017 0.000000 C17H17NO2S 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 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:21,20,17,16,19,18,15,14,10,13,8,5,12,9,7,11,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38SOON2C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2;s5s7;s3s7;s5;s1;s4s11;s9s10;s11;s12;s2;s3;s14;s15s18;s16;s17;s8;s10;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5941496 0.1203054 0.1003059 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= 13530 NPrTT= 68387 LenC2= 11010 LenP2D= 34072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 235 235 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.66588779810 -1259.58527664483 0.080611153273 -1259.88582353871 -0.300546893877 -1259.98962279035 -0.103799251641 -1260.04447688594 -0.054854095594 -1260.05054988170 -0.006072995756 -1260.05155931778 -0.001009436084 -1260.05164069421 -0.000081376429 -1260.05167025485 -0.000029560643 -1260.05167306294 -0.000002808085 -1260.05166154209 0.000011520852 -1260.05166527773 -0.000003735648 -1260.05166402173 0.000001256007 -1260.05166552306 -0.000001501335 -1260.05166556684 -0.000000043775 -1260.05166556825 -0.000000001416 -1260.05166556834 -0.000000000084 -1260.05166556836 -0.000000000020 -1260.05166556833 0.000000000028 -1260.05166557 19 1.254716534877e+03 -6.240789618532e+03 2.082193921011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.36D+03 2.91D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.45D+02 2.83D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.74D+00 9.87D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.05D-03 2.84D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.70D-07 4.88D-05. 17 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.87D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.24D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.587 -5.410 229.976 -0.185 -0.052 99.996 793.676 2.949 493.463 -0.530 -0.235 156.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3667.300S 2017-12-19T02:26:45.000+01:00 -88.11105 -18.79518 -18.79019 -14.00367 -9.97220 -9.97091 -9.96857 -9.96025 -9.95703 -9.94290 -9.94182 -9.92482 -9.91707 -9.91285 -9.91166 -9.91128 -9.90968 -9.90912 -9.90683 -9.89508 -9.89277 -7.71237 -5.73415 -5.73025 -5.72348 -0.97965 -0.96147 -0.88647 -0.78668 -0.77337 -0.72818 -0.71958 -0.70250 -0.68972 -0.67661 -0.66393 -0.64792 -0.60042 -0.57530 -0.56718 -0.54801 -0.54004 -0.53006 -0.51026 -0.48926 -0.46648 -0.44802 -0.43607 -0.43495 -0.42995 -0.42897 -0.41790 -0.40313 -0.39172 -0.38991 -0.37918 -0.36597 -0.36408 -0.35488 -0.35160 -0.34928 -0.34679 -0.33855 -0.33391 -0.32783 -0.32459 -0.32179 -0.31033 -0.29984 -0.28759 -0.27785 -0.27618 -0.27569 -0.26618 -0.22973 -0.22569 -0.21058 -0.20653 -0.17833 -0.08301 -0.03911 -0.03198 -0.02261 -0.01703 0.02041 0.03218 0.04396 0.07195 0.08455 0.08660 0.09214 0.09712 0.10362 0.11402 0.11589 0.12713 0.13268 0.14029 0.14363 0.14827 0.15219 0.16014 0.16277 0.16310 0.16970 0.17251 0.17536 0.18168 0.18270 0.18392 0.19956 0.20664 0.20899 0.21499 0.22998 0.24118 0.25097 0.25113 0.25879 0.26612 0.26737 0.26817 0.27179 0.27194 0.27940 0.27995 0.29090 0.29612 0.29860 0.30850 0.31735 0.32661 0.32933 0.33044 0.33337 0.33404 0.35068 0.35405 0.36166 0.36611 0.36722 0.37290 0.37805 0.38318 0.39140 0.39674 0.40209 0.40298 0.40599 0.40871 0.41150 0.42306 0.42377 0.42757 0.44038 0.45076 0.45465 0.46617 0.47184 0.49047 0.51001 0.51883 0.52038 0.52597 0.53122 0.56487 0.58382 0.59496 0.60113 0.60878 0.60947 0.61415 0.61954 0.63911 0.63967 0.65211 0.66681 0.69446 0.70288 0.72037 0.74762 0.76588 0.76916 0.78743 0.83936 0.84486 0.86738 0.88114 0.88374 0.90452 0.91586 0.92716 0.93840 0.93992 0.95669 0.96060 0.97924 0.99694 1.00588 1.00883 1.04344 1.06720 1.06843 1.07117 1.07234 1.07602 1.07799 1.08393 1.09707 1.11839 1.13347 1.14262 1.16743 1.17755 1.18582 1.20581 1.26524 1.27677 1.28132 1.29553 1.36695 1.39725 1.45836 1.48718 1.51055 1.78849 1.81145 5.10051 5.14487 5.27692 7.52961 22.26841 22.36305 22.49568 22.50260 22.52527 22.53925 22.56739 22.57528 22.62497 22.62729 22.64278 22.65049 22.66278 22.69916 22.73144 22.77070 22.79454 31.56625 41.55838 41.57097 191.80686 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 35 36 37 38 S O O N 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 H H H H 0.198183 -0.240488 -0.228578 -0.032878 0.586227 -0.385093 0.209799 -0.497978 0.192072 -0.448870 -0.334783 0.323373 -0.323675 -0.280137 -0.354087 -0.245031 -0.245590 -0.241320 -0.214473 -0.683821 -0.682477 0.254119 0.273875 0.250746 0.243955 0.257124 0.210322 0.210381 0.211052 0.210886 0.228636 0.229764 0.206157 0.233615 0.233643 0.206190 0.234619 0.234542 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 21 S O O N C C C C C C C C C C C C C C C C C 0.198183 -0.240488 -0.228578 -0.032878 0.586227 -0.385093 0.209799 -0.243858 0.192072 -0.174995 -0.334783 0.323373 -0.072929 -0.036182 -0.096964 0.175673 0.176347 -0.012684 0.015291 -0.010406 -0.007126 0.00000 5.55533972e-01 1.08772865e-01 5.62914794e-03 4.39586722e+02 -5.40967250e+00 2.29976041e+02 -1.84838638e-01 -5.21221435e-02 9.99958171e+01 -2.7201 -0.0022 -0.0015 -0.0007 3.0640 5.3339 23.5706 32.9369 59.2289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5697 32.9075 59.2287 65.9203 68.8098 93.4457 107.3178 118.2208 136.9321 156.8826 186.6158 204.4514 206.0275 238.8568 242.5193 257.0273 288.9403 316.0048 330.2632 363.1030 376.4073 393.5783 437.0497 456.8138 486.1163 511.6669 525.8159 567.5839 583.6023 584.5848 625.0092 648.2407 654.7990 680.7435 732.7897 739.6876 752.7414 765.0060 788.7428 811.1421 825.6087 837.1685 857.1715 859.8194 862.9075 888.6788 901.1377 944.6392 954.9326 982.4899 983.3351 1016.3113 1030.9178 1033.5095 1042.7285 1112.4404 1116.5688 1117.1759 1128.3436 1134.2648 1135.0339 1168.0798 1178.4784 1209.8584 1241.0857 1260.9154 1263.0320 1264.4790 1282.8812 1301.3320 1363.8662 1364.3081 1374.6155 1386.6234 1399.0660 1400.8533 1417.7312 1432.6542 1443.8512 1459.8928 1460.4766 1474.0438 1476.4064 1485.4413 1487.7887 1500.5969 1534.1443 1565.4232 1576.8754 1600.6521 1610.0424 2952.5245 2957.9707 2998.1565 2998.7884 3011.4521 3017.9275 3095.8102 3096.0853 3108.1945 3109.2826 3134.6193 3149.0669 3154.0221 3157.2063 3163.3519 3174.3514 3177.6309 5.9324 4.5089 4.8887 3.5269 4.1649 3.4357 1.6718 1.7676 5.4302 4.6037 5.7319 4.9347 6.2458 1.1855 1.2518 3.9411 5.9530 4.5952 4.6607 6.0172 3.8911 7.9107 3.1780 3.1073 9.1363 5.9462 5.0726 7.0160 5.9544 4.7624 7.0433 7.4451 4.7107 7.1909 2.5051 2.6315 4.3992 1.5925 5.5219 1.3667 1.1671 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