Gaussian 09 GINC-KIMIK2033 CBGUSER 000144187 EM64L-G09RevD.01 19-Jul-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 202.2107999999999 0 1 AuxInfo=1/0/N:10,14,7,5,11,13,12,9,15,3,8,4,6,2,1/CRV:6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:32S1N2CC3CC3CC3C3CCC3C3CC2HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s6;s4;s5;s8;s8;s9s12;s11;s1s2;s3;s5;s5;s7;s7;s7;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31383.inp" -scrdir="/scratch/" chk=000144187.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 000144187 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 32 14 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 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 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 2 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 (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 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 6 15 4 5 7 16 6 9 10 17 18 8 19 20 21 11 12 13 22 23 24 25 14 26 27 13 28 29 30 31 32 1.5941 1.4025 1.1789 1.5191 1.5423 1.5336 1.095 1.3821 1.383 1.5239 1.0974 1.0968 1.3949 1.0957 1.0957 1.0953 1.4941 1.3948 1.3948 1.0854 1.0948 1.0947 1.094 1.5255 1.094 1.0982 1.3949 1.0869 1.0861 1.0953 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 7 3 3 6 3 3 3 10 10 17 2 2 4 3 3 3 19 19 20 6 6 11 4 4 13 5 5 5 23 23 24 8 8 8 14 14 26 8 8 13 9 9 12 11 11 11 30 30 31 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 5 7 16 7 16 16 6 9 9 10 17 18 17 18 18 4 8 8 19 20 21 20 21 21 11 12 12 13 22 22 23 24 25 24 25 25 14 26 27 26 27 27 13 28 28 12 29 29 30 31 32 31 32 32 113.0982 113.2832 110.5572 111.0393 109.9158 105.597 106.1023 120.1701 118.0346 121.7953 113.1132 108.9656 111.022 108.4243 108.7759 106.2824 120.8923 120.0025 119.1052 111.0739 110.4545 112.3272 107.6226 107.7804 107.3829 121.0622 120.0079 118.9299 119.0949 122.1434 118.7617 109.9249 110.9947 111.8528 107.9229 107.5026 108.498 112.2612 112.3491 109.251 109.6417 108.5696 104.413 119.9961 120.8464 119.1574 120.0007 120.007 119.9923 111.2798 110.1822 111.2506 108.0326 107.9011 108.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 1 1 15 15 2 2 7 7 -1 -2 180.6088 estimate D2E/DX2|estimate D2E/DX2 178.9397 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 15 15 5 5 7 7 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 3 3 9 9 3 3 6 6 3 3 3 17 17 17 18 18 18 2 2 4 4 6 6 6 12 12 12 6 6 11 11 4 4 22 22 8 8 8 26 26 26 27 27 27 8 8 28 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 4 8 6 9 6 9 6 9 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 2 8 2 8 13 22 13 22 23 24 25 23 24 25 23 24 25 11 12 11 12 14 26 27 14 26 27 13 28 13 28 12 29 12 29 30 31 32 30 31 32 30 31 32 9 29 9 29 90.0437 -89.9999 119.4077 -60.6404 -116.7134 63.2385 0.7786 -179.2694 -57.0385 -177.7046 65.5727 178.7328 58.0667 -58.656 64.6905 -55.9756 -172.6983 54.7242 174.0651 -66.0752 -179.4809 -60.1401 59.7197 -65.7626 53.5782 173.438 -0.1038 179.9394 179.9461 -0.0107 -179.9423 0.1193 0.0088 -179.9296 -174.5528 -55.231 66.1042 -53.5797 65.7421 -172.9227 61.5949 -179.0833 -57.7481 0.1046 -179.945 -179.9382 0.0122 -90.0452 34.0797 149.4613 90.0039 -145.8713 -30.4896 -0.0121 179.856 179.9394 -0.1925 -0.0084 -179.9525 179.9321 -0.012 -58.9503 -178.7588 61.4074 175.4336 55.6251 -64.2088 61.9365 -57.872 -177.7059 0.0101 179.9542 -179.8602 0.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7715 LenP2D= 25504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.59D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00201 0.00252 0.00315 0.00360 0.00428 0.00498 0.01537 0.01642 0.02109 0.02156 0.02159 0.02178 0.02230 0.02246 0.02429 0.03341 0.03444 0.03851 0.04249 0.04791 0.04952 0.05376 0.05463 0.05547 0.05558 0.05560 0.05572 0.05594 0.05616 0.07523 0.08504 0.09459 0.11384 0.12360 0.12876 0.15609 0.15740 0.15964 0.15987 0.16000 0.16002 0.16003 0.16007 0.16017 0.16046 0.16074 0.16182 0.16800 0.18382 0.21238 0.21881 0.22204 0.22795 0.23583 0.24593 0.25459 0.28181 0.28727 0.29594 0.30195 0.30544 0.31927 0.33487 0.33950 0.33980 0.34105 0.34164 0.34189 0.34200 0.34217 0.34229 0.34273 0.34276 0.34327 0.34370 0.34487 0.35027 0.35209 0.35365 0.35864 0.42785 0.44160 0.46383 0.47729 0.48620 0.50008 0.54258 0.61001 1.20235 RFO step: Lambda=-2.25104885D-08. 1 2 3 0.00070766 0.00000236 0.00000003 0.00017594 0.00000004 0.00000004 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 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 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 3.08760 2.62247 2.27899 2.89211 2.94608 2.93342 2.09117 2.70373 2.67512 2.91644 2.09444 2.09540 2.70803 2.08754 2.08932 2.08964 2.87296 2.66828 2.66438 2.07101 2.08864 2.09069 2.08872 2.93617 2.09072 2.08949 2.67008 2.07169 2.06992 2.08783 2.08805 2.08688 3.13873 1.94978 1.94048 1.89310 1.93388 1.86683 1.87626 2.13094 2.10133 2.05091 1.98520 1.88289 1.90647 1.91219 1.91576 1.85672 2.08858 2.06458 2.13002 1.94310 1.92419 1.94423 1.88823 1.88171 1.88012 2.11494 2.05868 2.10922 2.12050 2.07640 2.08628 1.93866 1.93730 1.94179 1.88081 1.88140 1.88129 1.96581 1.92547 1.90264 1.90007 1.90217 1.86484 2.11335 2.07393 2.09590 2.09289 2.09526 2.09502 1.93463 1.92881 1.94167 1.88944 1.88444 1.88296 3.14370 3.13647 2.03001 -1.10937 2.02477 -1.11772 -2.08804 1.05266 -0.02859 3.11210 -1.09397 3.06424 1.05289 3.01515 0.89018 -1.12117 0.97511 -1.14986 3.12197 0.98498 3.08076 -1.11607 -3.11886 -1.02308 1.06327 -1.08463 1.01116 3.09751 -0.00442 3.13487 3.13805 -0.00585 -3.13533 0.00252 0.00541 -3.13993 -3.12121 -1.02896 1.06597 -1.01258 1.07967 -3.10858 1.02020 3.11245 -1.07580 -0.02898 3.14047 3.11488 0.00115 -1.40861 0.71841 2.76102 1.70431 -2.45185 -0.40923 0.00421 -3.13636 -3.10962 0.03300 -0.00031 3.13676 -3.13814 -0.00107 -1.03404 -3.12888 1.06301 3.10781 1.01298 -1.07832 1.07978 -1.01506 -3.10636 -0.00469 3.14143 3.13586 -0.00121 -0.00003 -0.00008 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -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 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00007 -0.00007 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00009 0.00000 0.00000 -0.00002 -0.00006 -0.00001 0.00245 0.00251 -0.00029 -0.00028 -0.00027 -0.00026 -0.00029 -0.00028 0.00011 0.00011 0.00012 0.00004 0.00005 0.00005 0.00009 0.00010 0.00010 -0.00020 -0.00019 -0.00021 -0.00016 -0.00015 -0.00018 -0.00019 -0.00018 -0.00020 0.00012 0.00006 0.00011 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00024 -0.00024 -0.00022 -0.00025 -0.00025 -0.00023 -0.00026 -0.00025 -0.00023 -0.00007 -0.00013 -0.00001 -0.00007 0.00090 0.00101 0.00090 0.00096 0.00107 0.00096 0.00004 0.00001 -0.00002 -0.00005 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 0.00003 0.00002 -0.00007 -0.00003 -0.00004 0.00002 0.00007 0.00006 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00005 0.00003 -0.00004 -0.00005 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00029 -0.00004 -0.00004 0.00002 -0.00003 0.00007 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00009 -0.00009 0.00562 0.00560 -0.00006 0.00001 -0.00016 -0.00008 -0.00014 -0.00006 -0.00013 -0.00014 -0.00014 -0.00003 -0.00004 -0.00004 -0.00009 -0.00010 -0.00010 0.00009 0.00008 0.00007 -0.00001 -0.00002 -0.00003 0.00008 0.00007 0.00006 0.00006 0.00007 -0.00002 0.00000 -0.00002 -0.00003 0.00006 0.00005 0.00019 0.00020 0.00019 0.00020 0.00020 0.00019 0.00019 0.00020 0.00019 0.00004 -0.00002 0.00002 -0.00004 0.00030 0.00033 0.00027 0.00036 0.00039 0.00033 0.00003 0.00003 -0.00003 -0.00002 -0.00007 0.00000 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00005 -0.00005 -0.00013 0.00000 0.00001 -0.00005 0.00004 0.00004 0.00003 0.00001 0.00002 0.00001 0.00003 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00008 0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00069 -0.00003 0.00002 -0.00001 -0.00006 0.00008 0.00000 0.00006 -0.00011 0.00005 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00010 -0.00002 -0.00008 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00017 -0.00007 -0.00007 0.00006 -0.00003 -0.00008 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00002 0.00012 -0.00002 -0.00003 -0.00004 0.00003 -0.00010 0.00807 0.00812 -0.00035 -0.00026 -0.00043 -0.00034 -0.00043 -0.00034 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00010 -0.00011 -0.00014 -0.00017 -0.00018 -0.00021 -0.00011 -0.00011 -0.00015 0.00018 0.00013 0.00009 0.00005 -0.00003 -0.00003 0.00006 0.00005 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00003 -0.00015 0.00001 -0.00011 0.00120 0.00134 0.00117 0.00132 0.00146 0.00129 0.00007 0.00004 -0.00005 -0.00008 -0.00010 -0.00004 -0.00009 -0.00004 -0.00001 0.00004 0.00002 -0.00007 -0.00002 -0.00004 0.00000 0.00005 0.00003 0.00003 -0.00002 0.00006 0.00001 3.08755 2.62234 2.27900 2.89212 2.94603 2.93345 2.09121 2.70376 2.67513 2.91647 2.09445 2.09543 2.70808 2.08755 2.08932 2.08966 2.87297 2.66829 2.66440 2.07102 2.08865 2.09070 2.08872 2.93609 2.09079 2.08951 2.67009 2.07169 2.06993 2.08785 2.08806 2.08688 3.13804 1.94975 1.94050 1.89310 1.93382 1.86691 1.87625 2.13100 2.10122 2.05096 1.98525 1.88287 1.90647 1.91218 1.91574 1.85673 2.08869 2.06456 2.12994 1.94310 1.92416 1.94423 1.88824 1.88174 1.88011 2.11491 2.05872 2.10922 2.12051 2.07641 2.08627 1.93864 1.93730 1.94177 1.88082 1.88141 1.88130 1.96598 1.92540 1.90258 1.90012 1.90214 1.86477 2.11338 2.07390 2.09590 2.09285 2.09529 2.09504 1.93460 1.92879 1.94179 1.88943 1.88441 1.88292 3.14373 3.13637 2.03808 -1.10125 2.02442 -1.11798 -2.08847 1.05231 -0.02902 3.11177 -1.09400 3.06422 1.05287 3.01516 0.89019 -1.12116 0.97511 -1.14986 3.12198 0.98487 3.08065 -1.11621 -3.11904 -1.02325 1.06306 -1.08474 1.01104 3.09736 -0.00424 3.13500 3.13814 -0.00580 -3.13536 0.00249 0.00546 -3.13987 -3.12126 -1.02900 1.06594 -1.01263 1.07962 -3.10862 1.02014 3.11239 -1.07584 -0.02902 3.14032 3.11489 0.00104 -1.40742 0.71974 2.76219 1.70563 -2.45039 -0.40795 0.00428 -3.13632 -3.10967 0.03292 -0.00040 3.13672 -3.13823 -0.00111 -1.03405 -3.12883 1.06303 3.10774 1.01295 -1.07837 1.07978 -1.01501 -3.10633 -0.00466 3.14140 3.13592 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.003185 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.162178e-08 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 1 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 6 15 4 5 7 16 6 9 10 17 18 8 19 20 21 11 12 13 22 23 24 25 14 26 27 13 28 29 30 31 32 1.6339 1.3878 1.206 1.5304 1.559 1.5523 1.1066 1.4308 1.4156 1.5433 1.1083 1.1088 1.433 1.1047 1.1056 1.1058 1.5203 1.412 1.4099 1.0959 1.1053 1.1063 1.1053 1.5538 1.1064 1.1057 1.4129 1.0963 1.0954 1.1048 1.1049 1.1043 -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 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 6 4 4 4 5 5 7 3 3 6 3 3 3 10 10 17 2 2 4 3 3 3 19 19 20 6 6 11 4 4 13 5 5 5 23 23 24 8 8 8 14 14 26 8 8 13 9 9 12 11 11 11 30 30 31 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 5 7 16 7 16 16 6 9 9 10 17 18 17 18 18 4 8 8 19 20 21 20 21 21 11 12 12 13 22 22 23 24 25 24 25 25 14 26 27 26 27 27 13 28 28 12 29 29 30 31 32 31 32 32 179.8359 111.7144 111.1811 108.4668 110.803 106.9617 107.5015 122.0941 120.3976 117.5083 113.7436 107.8816 109.2326 109.5602 109.765 106.3823 119.6669 118.2919 122.041 111.3312 110.248 111.396 108.1874 107.8143 107.723 121.177 117.9539 120.8495 121.4956 118.9691 119.5349 111.0772 110.9993 111.2563 107.7622 107.7965 107.7897 112.6324 110.3211 109.0133 108.8658 108.9864 106.8477 121.0861 118.8276 120.0862 119.9137 120.0497 120.0361 110.8459 110.5129 111.2494 108.257 107.9705 107.8854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 1 15 2 7 -1 180.1206 -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 15 15 5 5 7 7 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 3 3 9 9 3 3 6 6 3 3 3 17 17 17 18 18 18 2 2 4 4 6 6 6 12 12 12 6 6 11 11 4 4 22 22 8 8 8 26 26 26 27 27 27 8 8 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 4 8 6 9 6 9 6 9 10 17 18 10 17 18 10 17 18 19 20 21 19 20 21 19 20 21 2 8 2 8 13 22 13 22 23 24 25 23 24 25 23 24 25 11 12 11 12 14 26 27 14 26 27 13 28 13 28 12 29 12 29 30 31 32 30 31 32 30 31 32 9 29 9 116.3107 -63.5622 116.0109 -64.0406 -119.6357 60.3129 -1.6382 178.3103 -62.68 175.5681 60.3263 172.7551 51.0033 -64.2385 55.8695 -65.8824 178.8758 56.435 176.5147 -63.9463 -178.6977 -58.618 60.921 -62.1447 57.935 177.4741 -0.2533 179.6147 179.7968 -0.3352 -179.6411 0.1446 0.3097 -179.9045 -178.8322 -58.9552 61.0758 -58.0166 61.8604 -178.1086 58.4532 178.3303 -61.6387 -1.6607 179.9356 178.4696 0.0659 -80.7075 41.1616 158.1951 97.65 -140.4808 -23.4474 0.2411 -179.7001 -178.1681 1.8907 -0.0177 179.7231 -179.8022 -0.0614 -59.246 -179.2714 60.9059 178.0647 58.0393 -61.7834 61.8668 -58.1586 -177.9813 -0.2687 179.9904 179.6718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.2107999999999 AuxInfo=1/0/N:10,14,7,5,11,13,12,9,15,3,8,4,6,2,1/CRV:6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:32S1N2CC3CC3CC3C3CCC3C3CC2HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s6;s4;s5;s8;s8;s9s12;s11;s1s2;s3;s5;s5;s7;s7;s7;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.772891 0.000000 4.357397 2.867743 0.000000 4.276027 2.422312 1.519109 0.000000 5.793336 3.979839 1.542321 2.557083 0.000000 3.576820 1.402467 2.515615 1.382119 3.615060 0.000000 4.505738 3.919415 1.533576 2.509111 2.518335 3.550626 0.000000 4.273013 2.422635 3.793015 2.394073 4.774403 1.394912 4.704347 0.000000 5.402725 3.697721 2.489014 1.382981 3.085920 2.416013 3.050355 2.789635 0.000000 6.273934 3.954424 2.558593 3.049022 1.523929 3.705692 3.895576 4.711578 3.627852 0.000000 4.357437 2.867854 5.031074 3.773893 6.037582 2.515715 5.961642 1.494102 4.283567 5.795486 0.000000 5.402708 3.697729 4.283710 2.764773 5.087773 2.416078 5.024212 1.394823 2.415968 5.113382 2.488795 0.000000 5.886768 4.192266 3.775429 2.394623 4.387387 2.789799 4.339217 2.415900 1.394837 4.650586 3.775259 1.394873 0.000000 5.442458 3.510770 5.721992 4.553145 6.438714 3.349261 6.896123 2.507292 5.062957 5.829993 1.525530 3.320901 4.549993 0.000000 1.594113 1.178928 3.299486 3.035312 4.633328 2.157331 3.940393 3.033401 4.277875 4.882631 3.298971 4.277650 4.779887 4.217154 0.000000 3.752057 2.383109 1.095018 2.168211 2.118016 2.612608 2.117175 4.004239 3.405094 2.782435 4.999733 4.798190 4.560989 5.624088 2.713882 0.000000 6.103511 4.596766 2.164102 3.487942 1.097444 4.475693 2.726936 5.728198 4.093723 2.141002 6.929177 6.129114 5.434964 7.332461 5.108220 2.403247 0.000000 6.544283 4.767682 2.189819 2.871616 1.096778 4.124681 2.762955 5.102228 2.882822 2.145047 6.483155 5.117815 4.163014 6.923335 5.416746 3.045694 1.755633 0.000000 3.750665 3.760961 2.181965 2.728610 3.482859 3.466685 1.095748 4.517577 3.331902 4.726099 5.650322 4.913936 4.415019 6.761682 3.488821 2.499538 3.737015 3.778470 0.000000 4.893927 4.541592 2.174159 3.461817 2.763523 4.425370 1.095737 5.670506 4.079512 4.182508 6.859873 6.080312 5.404923 7.732415 4.485566 2.409891 2.515266 3.105084 1.768696 0.000000 5.409622 4.719728 2.197219 2.836653 2.788101 4.071485 1.095300 5.037843 2.853007 4.223772 6.411838 5.056084 4.116190 7.361747 4.825311 3.054338 3.089804 2.582033 1.770123 1.765624 0.000000 6.149109 4.585639 2.707527 2.165220 2.947423 3.407790 2.940404 3.874898 1.085447 3.737146 5.368672 3.391092 2.140271 6.112316 5.116627 3.772326 3.858339 2.389275 3.436401 3.871055 2.393446 0.000000 7.315256 5.022767 3.498692 4.076406 2.158269 4.786380 4.672371 5.731243 4.476840 1.094810 6.802026 6.031743 5.475363 6.715869 5.947747 3.734231 2.430217 2.486672 5.601131 4.811383 4.884456 4.403411 0.000000 5.813955 3.501436 2.785955 3.335201 2.171656 3.642596 4.199701 4.727889 4.228027 1.094687 5.598197 5.403552 5.192320 5.543441 4.422888 2.568962 2.524940 3.064986 4.895955 4.394867 4.764222 4.526529 1.770474 0.000000 6.397139 3.857416 2.882816 2.794760 2.181840 3.337157 4.279720 4.075763 3.146521 1.094031 5.167172 4.327958 3.921203 5.110999 4.904311 3.265659 3.066402 2.490268 5.003951 4.797176 4.489346 3.400500 1.765210 1.776284 0.000000 3.525639 2.577066 5.107720 4.062657 6.256394 2.713822 5.947009 2.161560 4.816006 6.104024 1.094029 3.352683 4.527840 2.155492 2.683891 4.875996 7.032325 6.831005 5.511069 6.753632 6.542537 5.885853 7.148713 5.755999 5.644257 0.000000 4.931681 3.856289 5.835312 4.483331 6.885904 3.357404 6.612910 2.126126 4.749902 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6.620031 5.452844 3.785693 2.521513 2.527683 5.685378 4.869223 4.976803 4.571310 0.000000 4.611115 3.586120 2.859210 3.500519 2.197628 3.825267 4.246508 4.991830 4.488493 1.106346 5.822498 5.704085 5.498735 5.647271 3.804138 2.584826 2.545597 3.109423 4.957606 4.373063 4.837769 4.766818 1.786527 0.000000 5.526278 3.626436 2.879157 2.811603 2.200088 3.244751 4.336945 4.078689 3.351194 1.105303 5.093587 4.449284 4.142135 4.922673 4.310500 3.155894 3.108369 2.550796 5.051229 4.822163 4.605004 3.676911 1.786073 1.786873 0.000000 4.153325 2.622914 5.231700 4.165112 6.344313 2.769051 6.115266 2.168787 4.871038 6.177206 1.106364 3.375748 4.570899 2.179423 3.051452 4.953796 7.182770 6.839325 5.708582 6.949077 6.679669 5.949049 7.203643 5.970164 5.553826 0.000000 5.860773 3.912351 6.007988 4.639197 6.987770 3.442816 6.862721 2.151567 4.845902 6.812400 1.105710 2.649709 4.050937 2.180510 4.628509 6.024101 7.964016 7.232949 6.517705 7.835775 7.176135 5.919394 7.753961 6.852224 5.984804 1.776440 0.000000 7.199426 4.581843 5.480759 3.950452 6.228179 3.432281 6.200923 2.165259 3.437657 6.259320 2.742198 1.096291 2.179747 3.587542 5.667499 5.934532 7.291009 6.103356 6.057855 7.277717 6.146919 4.339314 7.069003 6.685370 5.359636 3.668273 2.407192 0.000000 8.136599 5.296849 4.732482 3.453114 5.185531 3.909191 5.129204 3.448515 2.175868 5.614498 4.728095 2.178435 1.095356 5.523799 6.502776 5.584369 6.182978 4.660945 5.248550 6.183818 4.663496 2.498680 6.252111 6.371292 4.901462 5.507211 4.740861 2.510793 0.000000 5.868199 4.097309 6.049139 4.819192 6.512021 3.743964 7.317741 2.822087 5.088582 5.808709 2.203757 3.324477 4.469123 1.104830 4.725219 6.044954 7.526417 6.774327 7.337985 8.188754 7.638474 6.091710 6.532918 5.839699 4.824368 3.103913 2.542012 3.278494 5.156715 0.000000 5.209666 4.183398 6.754290 5.655169 7.445242 4.317354 7.956136 3.510669 6.208823 6.777656 2.199606 4.404862 5.697107 1.104947 4.431283 6.490702 8.358493 7.901202 7.793156 8.761921 8.459586 7.278548 7.599628 6.546467 5.948288 2.510779 2.513090 4.352835 6.491248 1.790656 0.000000 4.153548 2.888042 5.278965 4.367285 5.815971 3.137403 6.622724 2.840873 5.117909 5.047089 2.208492 3.935873 4.952972 1.104328 3.188739 4.976784 6.693035 6.354036 6.630734 7.344432 7.176523 6.125777 5.867580 4.769787 4.277736 2.545703 3.107540 4.300058 5.877605 1.786912 1.786042 0.000000 0.5306937 0.4449165 0.2912962 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7652 LenP2D= 25206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.82D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -957.158114906706 -957.161670929721 -0.003556023015 -957.345687918641 -0.184016988921 -956.711361406563 0.634326512079 -957.448687882358 -0.737326475795 -957.502485423453 -0.053797541095 -957.504655210416 -0.002169786963 -957.505482272078 -0.000827061662 -957.505536985437 -0.000054713359 -957.505547254643 -0.000010269207 -957.505516725920 0.000030528723 -957.505516380985 0.000000344936 -957.505516962437 -0.000000581452 -957.505517070194 -0.000000107757 -957.505517210554 -0.000000140360 -957.505517213018 -0.000000002465 -957.505517213105 -0.000000000087 -957.505517213103 0.000000000002 -957.505517213 18 9.547095666617e+02 -4.413194533918e+03 1.416746028403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91834579e-02 6.22922950e-01 7.19526046e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 7 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 -0.002190085 -0.016434181 0.010500303 0.009143137 0.060694059 -0.059852333 0.010724271 -0.000759284 0.002265139 0.040818342 -0.020662552 -0.011593969 -0.002535857 0.002074406 -0.002161215 -0.003002916 0.053139701 -0.003074350 0.001151323 -0.004456755 0.004437506 -0.021034286 -0.003569704 0.000381397 -0.005498832 0.017903874 0.009354978 0.001901060 0.002311491 -0.004229596 -0.011982888 -0.001282383 0.005215187 0.001797537 0.007880063 0.003921452 0.002221780 0.012659122 0.005809142 -0.002581990 -0.000349402 -0.006845577 -0.015375610 -0.109081001 0.047025303 -0.005941496 -0.004258968 -0.004434502 0.005283943 -0.005312195 0.001465427 0.002261340 0.005202968 0.006034607 -0.003459466 -0.003091105 0.004523510 0.005599259 -0.003872821 -0.001319050 0.001591394 0.005939900 0.003156760 0.007146222 -0.001292237 0.000172210 0.004024230 0.003083707 -0.005815209 -0.003659243 -0.004956064 -0.004156306 -0.005831586 0.003643608 0.000978492 0.001520086 -0.007649375 -0.001540048 -0.003336285 0.003453716 0.003911684 -0.006800473 0.000568099 0.000488439 0.000354037 0.005920834 0.003402665 0.000374130 0.006227455 -0.000236187 -0.006522745 -0.001705754 -0.003102494 0.003841668 -0.001969221 -0.004683362 0.109081001 0.017570575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.554398296854 -957.554411145044 -0.000012848190 -957.554411103371 0.000000041673 -957.554411170189 -0.000000066818 -957.554411185235 -0.000000015046 -957.554411187291 -0.000000002057 -957.554411187749 -0.000000000458 -957.554411187732 0.000000000017 -957.554411188 8 9.535046984959e+02 -4.343777631072e+03 1.382733950412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -88.078710 -14.049487 -9.999359 -9.971471 -9.928015 -9.926708 -9.915268 -9.913065 -9.912424 -9.912133 -9.907421 -9.896610 -9.889631 -9.888235 -9.881007 -7.680253 -5.704258 -5.693610 -5.693379 -0.899464 -0.797941 -0.744220 -0.729334 -0.710529 -0.688180 -0.665922 -0.650977 -0.606612 -0.582725 -0.566754 -0.546785 -0.506822 -0.499857 -0.452529 -0.434490 -0.407917 -0.404780 -0.395796 -0.387202 -0.385997 -0.379122 -0.371358 -0.369186 -0.363239 -0.352009 -0.343125 -0.335964 -0.328018 -0.315804 -0.311478 -0.304772 -0.300649 -0.291811 -0.285116 -0.281544 -0.257182 -0.224591 -0.219022 -0.200518 -0.070354 -0.046380 -0.027565 0.010070 0.035465 0.080060 0.085740 0.092174 0.096652 0.099399 0.104964 0.113571 0.123386 0.128887 0.135413 0.143162 0.148217 0.150877 0.158069 0.161825 0.171946 0.173642 0.180359 0.182076 0.187312 0.192181 0.195457 0.202060 0.209374 0.211215 0.224949 0.233969 0.237601 0.241629 0.242486 0.258253 0.268503 0.274472 0.288285 0.295084 0.298793 0.307082 0.313682 0.333490 0.336411 0.347989 0.356866 0.359258 0.363795 0.370353 0.381582 0.390063 0.397637 0.409420 0.419343 0.421007 0.429141 0.433172 0.450349 0.455858 0.460913 0.466188 0.481005 0.493229 0.502561 0.519605 0.540898 0.561901 0.583810 0.593424 0.601795 0.604360 0.617129 0.621981 0.640155 0.657196 0.698112 0.714539 0.739129 0.775877 0.793637 0.835763 0.845177 0.888028 0.907191 0.911897 0.934688 0.955022 0.960902 0.976582 1.004676 1.018291 1.039492 1.064684 1.081420 1.089580 1.098218 1.108124 1.112629 1.114899 1.123791 1.137552 1.155099 1.175082 1.212634 1.219116 1.230040 1.240329 1.262063 1.313310 1.362964 1.403926 1.424268 1.487871 5.108976 5.111196 5.183991 7.489565 22.320591 22.406009 22.535855 22.552124 22.590633 22.598178 22.622663 22.649847 22.650628 22.683911 22.687377 22.707226 22.789813 31.498612 191.741546 121.095919 22.041539 15.953739 15.955056 15.954432 15.954244 15.955286 15.954571 15.958120 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6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74107 1.22730 0.97842 1.00697 1.09994 0.80493 1.80370 1.79040 1.80100 0.21043 0.21320 0.21105 0.76028 0.58553 0.72391 0.81974 0.36634 0.73432 1.15906 0.83115 0.83796 0.52262 1.06888 1.02034 1.03702 0.31150 -0.33917 0.20538 1.17431 0.81405 0.71992 0.61903 0.85462 0.90095 0.86899 0.04719 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0.51405 0.28310 0.51480 0.28849 0.51043 0.26067 0.51079 0.27101 0.51173 0.27955 0.51625 0.24385 0.51098 0.27286 0.50998 0.27639 0.51048 0.26322 0.51175 0.26354 0.51440 0.26910 0.51560 0.24217 0.51583 0.25626 0.51056 0.26891 0.51086 0.26645 0.51091 0.25760 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 S N 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 0.121457 0.345271 -0.211980 0.447295 -0.365377 0.042270 -0.713723 0.410835 -0.410849 -0.694038 -0.537089 -0.422623 -0.265906 -0.674508 -0.829600 0.221119 0.202854 0.196710 0.228903 0.218202 0.208726 0.239902 0.216159 0.213624 0.226296 0.224709 0.216504 0.242224 0.227918 0.220530 0.222688 0.231497 0.00000 2.14170482e-01 1.26789307e+00 4.63110681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5444 3.2227 1.1771 3.4738 -89.7796 -105.0655 -101.5544 -3.7804 -0.7424 -1.5404 9.0203 -6.2657 -2.7546 -3.7804 -0.7424 -1.5404 3.4547 127.6310 69.5648 12.9417 34.2261 25.8878 7.2005 31.9892 48.8773 3.5207 -2427.0602 -2241.2884 -1013.1687 -99.9069 -104.0867 -118.9807 -347.7209 -104.2875 -367.9383 -769.5389 -583.2049 -529.8076 -110.8739 -45.2039 -27.2107 0 -957.5544112 7.178E-9 1.006E-4 6.7063353,-4.6583876,-2.0479477,-2.8106633,-0.5519249,-1.1452286 C01 [X(C13H17N1S1)] 0.2141705 1.2678931 0.4631107 @ 0.000004227 0.000026755 0.000019868 0.000697546 -0.000156251 0.000366700 0.000019649 0.000026180 -0.000030902 -0.000037323 0.000002313 0.000003967 -0.000012884 -0.000015613 0.000038547 -0.000291822 0.000015215 -0.000189972 0.000001476 0.000001879 0.000025448 -0.000012112 0.000008475 0.000010093 0.000022123 -0.000014000 -0.000005573 -0.000003958 -0.000000416 -0.000013342 -0.000006240 0.000023221 -0.000058495 -0.000003211 -0.000004244 -0.000006289 -0.000002636 0.000022540 0.000005355 0.000009034 -0.000017171 0.000034802 -0.000378286 0.000087634 -0.000194130 -0.000004635 -0.000009043 0.000005397 0.000002841 -0.000003893 0.000006396 0.000004548 0.000007468 -0.000000118 -0.000006576 0.000003812 0.000005110 -0.000000444 0.000000471 0.000004622 -0.000002504 0.000010172 0.000004506 -0.000001568 0.000003511 -0.000003480 0.000010170 -0.000005727 0.000002417 0.000002902 -0.000006468 0.000005492 0.000003232 -0.000002339 0.000003708 -0.000001437 -0.000011512 0.000012359 -0.000006578 0.000003878 -0.000001530 -0.000005682 0.000001167 -0.000008634 -0.000003840 0.000004789 -0.000005916 0.000003148 0.000003199 -0.000013042 -0.000001931 -0.000003892 -0.000010704 0.000002772 -0.000002107 -0.000012661 202.2107999999999 AuxInfo=1/0/N:10,14,7,5,11,13,12,9,15,3,8,4,6,2,1/CRV:6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:32S1N2CC3CC3CC3C3CCC3C3CC2HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s6;s4;s5;s8;s8;s9s12;s11;s1s2;s3;s5;s5;s7;s7;s7;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000144187 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.2107999999999 0 1 AuxInfo=1/0/N:10,14,7,5,11,13,12,9,15,3,8,4,6,2,1/CRV:6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:32S1N2CC3CC3CC3C3CCC3C3CC2HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s6;s4;s5;s8;s8;s9s12;s11;s1s2;s3;s5;s5;s7;s7;s7;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30782.inp" -scrdir="/scratch/" chk=000144187-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 000144187 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 32 14 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 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 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 2 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 (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| 0.000704 0.000110 0.211140 0.028689 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.580849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.9845903762 192 440 192 59 59 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 32 32 32 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 0 202.2107999999999 AuxInfo=1/0/N:10,14,7,5,11,13,12,9,15,3,8,4,6,2,1/CRV:6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:32S1N2CC3CC3CC3C3CCC3C3CC2HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s6;s4;s5;s8;s8;s9s12;s11;s1s2;s3;s5;s5;s7;s7;s7;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839874 0.000000 4.947499 2.932179 0.000000 5.091064 2.436887 1.530439 0.000000 5.786138 3.999017 1.558996 2.556995 0.000000 4.227623 1.387751 2.591545 1.430754 3.650863 0.000000 5.859008 4.042126 1.552296 2.543348 2.561068 3.664733 0.000000 5.065337 2.421683 3.915533 2.505216 4.859713 1.433027 4.861131 0.000000 6.461744 3.706690 2.557086 1.415610 3.164291 2.433510 3.117367 2.845153 0.000000 5.471386 3.915757 2.598045 3.117303 1.543316 3.751830 3.953576 4.829059 3.813233 0.000000 4.866885 2.879120 5.163381 3.897677 6.116807 2.573052 6.147517 1.520307 4.365138 5.868670 0.000000 6.441037 3.697863 4.384515 2.854175 5.167597 2.438092 5.144025 1.411992 2.443617 5.277599 2.550803 0.000000 7.041270 4.201498 3.863524 2.465221 4.473519 2.813838 4.430538 2.459744 1.409930 4.852974 3.854579 1.412944 0.000000 4.928199 3.397797 5.760913 4.620806 6.410764 3.342462 6.993011 2.558026 5.146051 5.783291 1.553753 3.473823 4.690416 0.000000 1.633888 1.205993 3.656328 3.528730 4.631748 2.593741 4.690098 3.507211 4.864659 4.424676 3.586065 4.849311 5.407436 3.872623 0.000000 3.942889 2.420576 1.106601 2.153999 2.159079 2.646325 2.160409 4.077401 3.449695 2.775657 5.077644 4.857882 4.618766 5.589816 2.828481 0.000000 6.068707 4.699792 2.172547 3.493367 1.108329 4.557530 2.701380 5.849641 4.142119 2.180724 7.061892 6.217604 5.501135 7.359122 5.136279 2.501689 0.000000 6.783567 4.726794 2.190629 2.801135 1.108838 4.081269 2.830123 5.094167 2.873960 2.183743 6.475125 5.095054 4.150558 6.821850 5.516453 3.079243 1.775150 0.000000 5.663207 3.914790 2.208502 2.785166 3.531344 3.608589 1.104679 4.701492 3.401732 4.789061 5.876349 5.055350 4.517518 6.904399 4.522250 2.527419 3.729405 3.842190 0.000000 6.063223 4.695483 2.195438 3.501026 2.796194 4.554470 1.105619 5.840084 4.152395 4.201957 7.060083 6.209135 5.501716 7.822521 5.129768 2.483952 2.474772 3.188964 1.790290 0.000000 6.871490 4.808984 2.210159 2.845928 2.832397 4.151773 1.105790 5.161764 2.887659 4.308892 6.569143 5.141710 4.173054 7.449189 5.601387 3.095500 3.046098 2.652203 1.786198 1.785920 0.000000 7.238218 4.599006 2.744689 2.169755 3.026741 3.429411 2.956401 3.941036 1.095933 3.943673 5.460991 3.434042 2.170802 6.203934 5.696101 3.805575 3.872501 2.411141 3.448443 3.892512 2.376900 0.000000 6.383949 4.999085 3.555302 4.120449 2.197794 4.813453 4.752132 5.805962 4.613465 1.105261 6.834421 6.136783 5.616450 6.620032 5.452845 3.785693 2.521512 2.527683 5.685378 4.869223 4.976803 4.571311 0.000000 4.611114 3.586120 2.859210 3.500519 2.197629 3.825267 4.246508 4.991830 4.488493 1.106346 5.822498 5.704085 5.498736 5.647271 3.804138 2.584826 2.545598 3.109423 4.957606 4.373062 4.837770 4.766819 1.786527 0.000000 5.526277 3.626436 2.879157 2.811603 2.200087 3.244751 4.336944 4.078689 3.351193 1.105302 5.093588 4.449284 4.142135 4.922673 4.310500 3.155894 3.108368 2.550795 5.051228 4.822162 4.605004 3.676911 1.786074 1.786873 0.000000 4.153325 2.622914 5.231700 4.165112 6.344313 2.769051 6.115266 2.168787 4.871039 6.177206 1.106364 3.375748 4.570900 2.179424 3.051452 4.953796 7.182770 6.839325 5.708582 6.949076 6.679670 5.949050 7.203644 5.970164 5.553826 0.000000 5.860773 3.912351 6.007988 4.639197 6.987770 3.442816 6.862720 2.151567 4.845903 6.812399 1.105709 2.649709 4.050937 2.180510 4.628509 6.024101 7.964016 7.232948 6.517706 7.835775 7.176135 5.919395 7.753961 6.852223 5.984804 1.776440 0.000000 7.199425 4.581842 5.480760 3.950452 6.228179 3.432281 6.200923 2.165260 3.437657 6.259319 2.742197 1.096291 2.179747 3.587541 5.667499 5.934532 7.291008 6.103355 6.057855 7.277717 6.146919 4.339314 7.069003 6.685369 5.359635 3.668273 2.407192 0.000000 8.136599 5.296849 4.732483 3.453114 5.185531 3.909192 5.129204 3.448516 2.175868 5.614498 4.728095 2.178435 1.095356 5.523799 6.502777 5.584370 6.182978 4.660945 5.248551 6.183818 4.663495 2.498680 6.252112 6.371292 4.901462 5.507211 4.740861 2.510793 0.000000 5.868199 4.097309 6.049139 4.819192 6.512021 3.743963 7.317740 2.822087 5.088582 5.808709 2.203757 3.324477 4.469124 1.104829 4.725219 6.044954 7.526416 6.774326 7.337985 8.188753 7.638474 6.091711 6.532918 5.839698 4.824368 3.103914 2.542012 3.278494 5.156716 0.000000 5.209666 4.183398 6.754291 5.655169 7.445242 4.317354 7.956136 3.510669 6.208823 6.777655 2.199606 4.404862 5.697108 1.104948 4.431283 6.490702 8.358493 7.901202 7.793157 8.761921 8.459586 7.278549 7.599628 6.546467 5.948289 2.510780 2.513090 4.352835 6.491248 1.790656 0.000000 4.153549 2.888042 5.278965 4.367285 5.815971 3.137403 6.622724 2.840872 5.117909 5.047088 2.208493 3.935872 4.952972 1.104328 3.188740 4.976785 6.693035 6.354036 6.630735 7.344431 7.176523 6.125778 5.867580 4.769787 4.277736 2.545703 3.107540 4.300058 5.877605 1.786911 1.786042 0.000000 C13H17NS 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 0 202.2107999999999 AuxInfo=1/0/N:10,14,7,5,11,13,12,9,15,3,8,4,6,2,1/CRV:6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.2,15.1/rA:32S1N2CC3CC3CC3C3CCC3C3CC2HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s6;s4;s5;s8;s8;s9s12;s11;s1s2;s3;s5;s5;s7;s7;s7;s9;s10;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5306937 0.4449166 0.2912962 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= 8256 NPrTT= 40835 LenC2= 7652 LenP2D= 25206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.82D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -957.250832893915 -957.296584427706 -0.045751533791 -957.466651424139 -0.170066996433 -956.553838600075 0.912812824065 -957.431098629531 -0.877260029457 -957.552597492942 -0.121498863410 -957.553187192003 -0.000589699062 -957.554315483682 -0.001128291678 -957.554421898466 -0.000106414784 -957.554440365532 -0.000018467066 -957.554394790747 0.000045574785 -957.554394760845 0.000000029901 -957.554394880218 -0.000000119373 -957.554395009127 -0.000000128909 -957.554395067507 -0.000000058380 -957.554395068573 -0.000000001067 -957.554395068693 -0.000000000120 -957.554395068700 -0.000000000007 -957.554395068726 -0.000000000026 -957.554395069 19 9.535047871287e+02 -4.343777879994e+03 1.382734107421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256499. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 4.78D+02 1.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.73D+02 3.80D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 1.11D+00 2.02D-01. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.59D-03 1.09D-02. 53 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 6.20D-07 9.69D-05. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 4.07D-11 7.79D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 6.95D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.527 -37.128 206.337 2.459 1.969 103.608 410.500 -139.547 428.404 -0.963 4.584 150.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989.400S 2017-07-19T05:05:13.000+02:00 -88.07869 -14.04948 -9.99936 -9.97147 -9.92801 -9.92671 -9.91528 -9.91307 -9.91243 -9.91214 -9.90742 -9.89661 -9.88963 -9.88824 -9.88101 -7.68024 -5.70424 -5.69360 -5.69336 -0.89946 -0.79794 -0.74422 -0.72933 -0.71053 -0.68818 -0.66592 -0.65098 -0.60661 -0.58273 -0.56675 -0.54679 -0.50682 -0.49986 -0.45253 -0.43449 -0.40792 -0.40478 -0.39579 -0.38720 -0.38599 -0.37912 -0.37135 -0.36919 -0.36324 -0.35201 -0.34313 -0.33596 -0.32802 -0.31581 -0.31148 -0.30477 -0.30065 -0.29181 -0.28512 -0.28155 -0.25718 -0.22459 -0.21901 -0.20052 -0.07035 -0.04638 -0.02757 0.01007 0.03546 0.08006 0.08574 0.09217 0.09663 0.09939 0.10496 0.11357 0.12339 0.12889 0.13541 0.14316 0.14821 0.15087 0.15806 0.16182 0.17195 0.17364 0.18035 0.18207 0.18731 0.19218 0.19546 0.20206 0.20937 0.21123 0.22496 0.23398 0.23758 0.24163 0.24247 0.25826 0.26850 0.27446 0.28828 0.29508 0.29879 0.30709 0.31363 0.33350 0.33642 0.34800 0.35687 0.35928 0.36380 0.37036 0.38156 0.38995 0.39764 0.40941 0.41934 0.42097 0.42914 0.43318 0.45032 0.45585 0.46089 0.46620 0.48099 0.49325 0.50255 0.51960 0.54091 0.56189 0.58381 0.59341 0.60182 0.60434 0.61713 0.62199 0.64017 0.65723 0.69813 0.71454 0.73915 0.77590 0.79368 0.83576 0.84517 0.88803 0.90720 0.91187 0.93470 0.95502 0.96093 0.97657 1.00467 1.01828 1.03950 1.06469 1.08142 1.08958 1.09822 1.10812 1.11263 1.11492 1.12380 1.13755 1.15510 1.17506 1.21266 1.21913 1.23006 1.24035 1.26206 1.31330 1.36297 1.40394 1.42427 1.48785 5.10893 5.11116 5.18406 7.48960 22.32059 22.40602 22.53585 22.55212 22.59063 22.59817 22.62266 22.64985 22.65063 22.68391 22.68737 22.70722 22.78981 31.49860 191.74157 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 S N 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 0.121355 0.345270 -0.212119 0.447097 -0.365267 0.042338 -0.713613 0.410975 -0.410837 -0.694052 -0.536969 -0.422666 -0.265852 -0.674648 -0.829546 0.221138 0.202844 0.196693 0.228887 0.218173 0.208725 0.239951 0.216155 0.213621 0.226296 0.224669 0.216474 0.242225 0.227893 0.220548 0.222709 0.231533 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 S N C C C C C C C C C C C C C 0.121355 0.345270 0.009019 0.447097 0.034270 0.042338 -0.057828 0.410975 -0.170886 -0.037980 -0.095827 -0.180441 -0.037959 0.000142 -0.829546 0.00000 -9.58161653e-01 9.69472834e-01 9.77084671e-02 2.06526658e+02 -3.71282061e+01 2.06336737e+02 2.45875809e+00 1.96946600e+00 1.03607973e+02 -11.4797 -4.9209 -0.0018 -0.0010 0.0006 4.9305 13.8477 18.7561 39.1239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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