Gaussian 09 GINC-KIMIK2033 CBGUSER 000140916 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.23699999999997 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(7,8)(11,12)/rA:32SSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s5s6;s3;s3;s3;s5;s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23133.inp" -scrdir="/scratch/" chk=000140916.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 000140916 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 32 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 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 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 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 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 4 6 4 8 9 10 13 7 11 14 7 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.8193 1.8292 1.8167 1.8268 1.5265 1.5382 1.5384 1.5383 1.0947 1.5361 1.5276 1.0968 1.535 1.5287 1.095 1.0989 1.0994 1.0945 1.0971 1.0961 1.0939 1.094 1.0988 1.0962 1.097 1.0945 1.0958 1.0958 1.0934 1.096 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 4 8 8 9 1 1 1 2 2 3 1 1 1 7 7 11 2 2 2 7 7 12 5 5 5 6 6 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 8 9 10 9 10 10 2 3 13 3 13 13 7 11 14 11 14 14 7 12 15 12 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 100.5189 99.2274 109.78 109.7845 109.7801 109.1654 109.1528 109.1591 111.5348 108.7196 109.5217 108.7933 108.9026 109.3395 112.7809 111.1172 105.2435 113.1525 107.065 106.8957 111.7739 107.9974 108.177 110.4349 110.5201 107.8041 116.5452 107.4977 109.0849 108.2084 109.7155 105.165 113.6325 110.4685 111.2889 105.8034 108.3148 106.9791 114.1837 114.1722 109.0636 108.235 105.2096 105.2283 111.2722 110.4768 113.6296 106.9968 108.2956 105.8186 111.0475 110.131 113.0821 107.1251 107.9578 107.2454 110.3319 111.9276 111.4295 107.4675 107.1318 108.3499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 1 11 11 11 14 14 14 1 1 1 7 7 7 14 14 14 2 2 2 12 12 12 15 15 15 2 2 2 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 5 5 5 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 3 13 7 11 14 1 3 13 7 12 15 1 2 13 1 2 13 1 2 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 27 28 29 27 28 29 27 28 29 5 16 17 5 16 17 5 16 17 30 31 32 30 31 32 30 31 32 62.2164 -177.8237 -58.4088 -56.3066 71.9615 -172.6876 -64.189 175.8946 56.798 60.9949 -177.3318 -60.9055 179.2486 -59.1028 59.72 -60.7427 60.9059 179.7287 59.2582 -179.0932 -60.2704 70.5756 -170.6982 -52.0146 -49.8093 68.9169 -172.3994 -169.0528 -50.3266 68.3571 62.7753 -62.5029 -179.8721 -176.8426 57.8792 -59.4899 -57.603 177.1188 59.7497 51.997 170.6975 -70.5529 -68.3746 50.3259 169.0755 172.3779 -68.9216 49.8281 62.4053 -176.0117 -62.4761 -64.7928 56.7902 170.3258 177.6966 -60.7204 52.8152 56.886 175.382 -64.6544 -175.0462 -56.5503 63.4133 -57.4365 61.0594 -178.977 -65.1204 173.6717 59.4406 174.6224 53.4145 -60.8166 55.4226 -65.7854 179.9835 177.7769 -62.6035 58.9014 -59.7255 59.8941 -178.601 61.1082 -179.2723 -57.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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= 7260 NPrTT= 34240 LenC2= 6896 LenP2D= 21962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.87D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00263 0.00266 0.00309 0.00386 0.00563 0.00589 0.00702 0.01410 0.03220 0.03625 0.03765 0.04303 0.04500 0.04804 0.04948 0.05152 0.05287 0.05372 0.05385 0.05452 0.05474 0.05543 0.05565 0.05604 0.05610 0.05632 0.05647 0.05846 0.06077 0.07082 0.07810 0.08952 0.09422 0.09625 0.13462 0.13710 0.14030 0.15087 0.15328 0.15679 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16028 0.16124 0.16145 0.16248 0.16917 0.18733 0.19843 0.21813 0.22535 0.22934 0.24036 0.24918 0.28380 0.28526 0.28692 0.28971 0.29389 0.29441 0.30144 0.33384 0.33773 0.33804 0.33881 0.34014 0.34037 0.34085 0.34112 0.34116 0.34124 0.34140 0.34146 0.34155 0.34249 0.34280 0.34349 0.34367 0.34396 0.34469 0.34906 0.35443 RFO step: Lambda=-1.09113443D-07. 1 2 0.00130446 0.00000076 0.00000094 0.00000080 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 A58 A59 A60 A61 A62 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 3.59084 3.61652 3.59396 3.61208 2.95037 2.94032 2.93228 2.94059 2.08835 2.92178 2.91211 2.09066 2.91221 2.90790 2.08994 2.10235 2.09087 2.08512 2.08995 2.09098 2.08747 2.08769 2.08952 2.09118 2.08996 2.08518 2.08437 2.09372 2.08670 2.09084 2.08888 2.08682 1.73747 1.71763 1.90268 1.94557 1.90268 1.91234 1.88645 1.91313 1.94114 1.94014 1.86887 1.94530 1.85737 1.90726 1.95628 1.94869 1.76054 1.99774 1.88162 1.90173 1.94964 1.85545 1.85272 1.95050 1.93658 1.91477 2.03868 1.87053 1.90667 1.87504 1.89451 1.87158 1.95149 1.90961 1.94044 1.89093 1.88382 1.88568 1.94275 1.94138 1.91590 1.88188 1.89002 1.89026 1.94020 1.91027 1.95094 1.88554 1.88429 1.89076 1.92860 1.92448 1.96009 1.89178 1.87879 1.87783 1.92145 1.93383 1.94309 1.88615 1.88942 1.88827 1.07222 -3.03233 -0.95027 -1.00928 1.25848 -3.00696 -1.09263 3.01483 0.93693 1.06674 -3.08454 -1.04635 3.08761 -1.01929 1.02864 -1.08230 1.09399 -3.14127 1.03197 -3.07493 -1.02700 1.11668 -3.07160 -0.99020 -1.01677 1.07813 -3.12365 -3.10065 -1.00575 1.07565 1.05444 -1.04464 -3.13640 -3.12111 1.06299 -1.02877 -1.05371 3.13039 1.03862 0.98507 3.06656 -1.12185 -1.08079 1.00070 3.09547 3.11902 -1.08268 1.01209 1.16191 -3.01823 -0.99592 -1.08024 1.02280 3.04511 3.08403 -1.09611 0.92620 1.00567 3.09673 -1.09242 -3.03154 -0.94047 1.15356 -0.92371 1.16735 -3.02181 -1.19848 2.98406 0.96557 3.00836 0.90771 -1.11079 0.86515 -1.23550 3.02919 3.08680 -1.11096 0.99135 -1.06501 1.02042 3.12272 1.09057 -3.10718 -1.00488 -0.00003 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00003 -0.00001 0.00005 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00022 -0.00005 -0.00019 -0.00005 0.00001 0.00003 0.00006 0.00004 0.00015 0.00014 0.00001 0.00009 0.00005 0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 0.00002 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00002 0.00003 -0.00008 0.00003 -0.00024 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-0.00064 -0.00062 -0.00039 -0.00042 -0.00040 -0.00058 -0.00061 -0.00058 0.00028 0.00021 0.00026 0.00028 0.00021 0.00026 0.00051 0.00044 0.00050 0.00009 0.00008 0.00010 0.00017 0.00016 0.00018 -0.00006 -0.00006 -0.00004 -0.00027 0.00022 -0.00011 0.00002 0.00023 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00010 0.00003 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00032 -0.00008 0.00001 0.00011 0.00011 -0.00014 -0.00004 -0.00007 0.00022 0.00011 0.00006 -0.00011 -0.00015 -0.00015 0.00026 -0.00002 0.00004 0.00011 -0.00017 -0.00027 -0.00014 0.00015 0.00000 0.00002 -0.00004 0.00002 0.00008 -0.00003 0.00006 0.00001 -0.00007 -0.00005 -0.00019 0.00003 0.00016 0.00007 -0.00010 0.00003 -0.00003 -0.00005 0.00003 0.00007 0.00000 -0.00001 0.00023 -0.00002 -0.00015 0.00001 -0.00014 0.00008 0.00007 0.00009 -0.00002 -0.00005 -0.00007 -0.00003 0.00000 0.00006 0.00003 -0.00003 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0.00024 -0.00005 -0.00023 0.00007 0.00005 -0.00009 0.00020 0.00000 0.00043 0.00004 0.00019 -0.00027 -0.00003 -0.00036 0.00038 0.00012 -0.00001 0.00004 -0.00023 -0.00035 -0.00003 0.00011 0.00018 -0.00002 -0.00013 -0.00009 0.00014 -0.00002 0.00004 0.00002 -0.00012 -0.00008 -0.00014 -0.00001 0.00018 0.00005 -0.00011 0.00002 0.00000 0.00000 -0.00002 0.00007 -0.00002 -0.00003 0.00024 -0.00005 -0.00007 -0.00001 -0.00016 0.00004 0.00006 0.00010 0.00001 -0.00008 -0.00007 -0.00003 -0.00004 0.00005 0.00005 -0.00001 -0.00002 -0.00004 -0.00077 -0.00077 -0.00107 0.00118 0.00166 0.00130 0.00011 -0.00006 0.00055 0.00023 0.00026 0.00030 0.00066 0.00105 0.00062 0.00044 0.00083 0.00040 0.00053 0.00092 0.00049 0.00027 0.00024 0.00038 0.00039 0.00035 0.00049 0.00032 0.00028 0.00042 0.00035 0.00026 0.00032 0.00004 -0.00004 0.00001 0.00023 0.00015 0.00020 -0.00084 -0.00073 -0.00076 -0.00070 -0.00059 -0.00062 -0.00072 -0.00061 -0.00064 -0.00078 -0.00068 -0.00076 -0.00133 -0.00122 -0.00131 -0.00074 -0.00063 -0.00072 0.00071 0.00072 0.00075 0.00139 0.00139 0.00143 0.00086 0.00086 0.00090 -0.00001 -0.00009 0.00006 -0.00011 -0.00020 -0.00005 0.00011 0.00003 0.00018 0.00007 0.00007 0.00008 0.00009 0.00009 0.00010 -0.00016 -0.00016 -0.00014 3.59058 3.61652 3.59379 3.61191 2.95054 2.94032 2.93228 2.94064 2.08837 2.92193 2.91225 2.09064 2.91226 2.90786 2.08999 2.10240 2.09090 2.08518 2.08999 2.09102 2.08750 2.08772 2.08956 2.09121 2.08998 2.08521 2.08443 2.09376 2.08671 2.09089 2.08890 2.08686 1.73771 1.71759 1.90245 1.94564 1.90273 1.91225 1.88664 1.91313 1.94157 1.94018 1.86906 1.94503 1.85733 1.90690 1.95666 1.94881 1.76052 1.99778 1.88139 1.90139 1.94961 1.85556 1.85290 1.95047 1.93645 1.91468 2.03882 1.87051 1.90671 1.87506 1.89439 1.87149 1.95135 1.90961 1.94062 1.89098 1.88372 1.88570 1.94275 1.94138 1.91588 1.88194 1.89001 1.89023 1.94044 1.91022 1.95087 1.88553 1.88413 1.89080 1.92866 1.92458 1.96010 1.89171 1.87872 1.87779 1.92142 1.93388 1.94314 1.88614 1.88940 1.88823 1.07146 -3.03310 -0.95133 -1.00811 1.26014 -3.00565 -1.09252 3.01477 0.93748 1.06697 -3.08428 -1.04605 3.08827 -1.01824 1.02926 -1.08186 1.09482 -3.14087 1.03249 -3.07402 -1.02652 1.11695 -3.07136 -0.98983 -1.01638 1.07849 -3.12316 -3.10033 -1.00546 1.07607 1.05479 -1.04438 -3.13609 -3.12107 1.06295 -1.02876 -1.05348 3.13053 1.03883 0.98423 3.06583 -1.12262 -1.08149 1.00011 3.09485 3.11830 -1.08328 1.01145 1.16113 -3.01890 -0.99668 -1.08157 1.02158 3.04381 3.08329 -1.09674 0.92548 1.00638 3.09745 -1.09167 -3.03015 -0.93908 1.15498 -0.92286 1.16821 -3.02091 -1.19848 2.98396 0.96562 3.00825 0.90751 -1.11084 0.86526 -1.23548 3.02936 3.08687 -1.11089 0.99143 -1.06492 1.02051 3.12282 1.09041 -3.10734 -1.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.005482 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.408751e-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 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 4 6 4 8 9 10 13 7 11 14 7 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.9002 1.9138 1.9018 1.9114 1.5613 1.5559 1.5517 1.5561 1.1051 1.5461 1.541 1.1063 1.5411 1.5388 1.1059 1.1125 1.1064 1.1034 1.106 1.1065 1.1046 1.1048 1.1057 1.1066 1.106 1.1034 1.103 1.1079 1.1042 1.1064 1.1054 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 4 8 8 9 1 1 1 2 2 3 1 1 1 7 7 11 2 2 2 7 7 12 5 5 5 6 6 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 5 5 5 27 27 28 6 6 6 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 8 9 10 9 10 10 2 3 13 3 13 13 7 11 14 11 14 14 7 12 15 12 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 99.5495 98.4131 109.0156 111.4728 109.0153 109.5689 108.0854 109.6143 111.219 111.1618 107.0781 111.4576 106.4193 109.278 112.0869 111.6514 100.8713 114.462 107.8089 108.9613 111.7064 106.3093 106.1529 111.7552 110.9577 109.7082 116.8078 107.1734 109.2441 107.4321 108.5476 107.2333 111.8121 109.4128 111.1792 108.3425 107.9351 108.0415 111.3114 111.2329 109.773 107.8237 108.2904 108.3041 111.1651 109.4502 111.7805 108.0333 107.9616 108.3328 110.5008 110.2647 112.3047 108.3913 107.6467 107.5915 110.0912 110.8003 111.3306 108.0683 108.2555 108.19 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 4 4 4 6 6 6 4 4 4 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 1 11 11 11 14 14 14 1 1 1 7 7 7 14 14 14 2 2 2 12 12 12 15 15 15 2 2 2 7 7 7 15 15 1 1 1 1 1 1 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 4 4 5 5 5 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 3 13 7 11 14 1 3 13 7 12 15 1 2 13 1 2 13 1 2 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 27 28 29 27 28 29 27 28 29 5 16 17 5 16 17 5 16 17 30 31 32 30 31 32 30 31 61.4338 -173.7399 -54.4464 -57.8277 72.1054 -172.2859 -62.6031 172.7369 53.6821 61.1194 -176.7309 -59.9514 176.9071 -58.4008 58.9368 -62.011 62.681 -179.9814 59.1274 -176.1806 -58.843 63.9812 -175.99 -56.7345 -58.2564 61.7725 -178.9721 -177.654 -57.6251 61.6303 60.4152 -59.8536 -179.7027 -178.8263 60.905 -58.9442 -60.3733 179.3579 59.5088 56.4406 175.7011 -64.2775 -61.9245 57.336 177.3574 178.7067 -62.0328 57.9886 66.5726 -172.9316 -57.0618 -61.8935 58.6023 174.4721 176.7019 -62.8023 53.0675 57.6206 177.4296 -62.5913 -173.6942 -53.8852 66.0939 -52.9249 66.8841 -173.1368 -68.6676 170.9739 55.3228 172.3662 52.0077 -63.6434 49.5693 -70.7892 173.5597 176.8605 -63.653 56.7999 -61.0208 58.4656 178.9186 62.485 -178.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.23699999999997 AuxInfo=1/0/N:11,12,8,9,10,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(7,8)(11,12)/rA:32SSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s5s6;s3;s3;s3;s5;s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006087 0.000000 2.724434 2.723469 0.000000 1.819292 1.816691 1.526483 0.000000 1.829225 3.348093 4.184183 2.805524 0.000000 3.342445 1.826751 4.159893 2.775194 2.612196 0.000000 2.807467 2.788112 4.605496 3.160870 1.536144 1.535005 0.000000 4.119888 3.070071 1.538226 2.507093 5.308984 4.616490 5.471219 0.000000 3.090157 3.092277 1.538432 2.507331 4.696740 4.698185 4.963730 2.507331 0.000000 3.071858 4.118375 1.538335 2.507184 4.649790 5.276270 5.479267 2.507056 2.507322 0.000000 2.773672 4.119644 4.686404 3.317396 1.527639 3.191198 2.557098 5.620952 5.581243 4.882202 0.000000 4.753563 2.720214 5.384610 4.153068 3.930852 1.528693 2.516287 5.613204 5.726976 6.646720 4.525597 0.000000 2.416475 2.405704 2.153004 1.094739 2.949677 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0.15650 0.23264 1.17423 0.81431 0.72587 0.65982 0.92410 0.92062 0.87603 0.21972 0.22737 0.12802 1.17422 0.81429 0.72410 0.69144 0.89862 0.89009 0.93403 0.18074 0.16506 0.22676 0.51479 0.14376 0.51697 0.20847 0.51901 0.20502 0.51605 0.28847 0.51286 0.23808 0.51353 0.24580 0.51430 0.27241 0.51487 0.27296 0.51372 0.24382 0.51395 0.24533 0.51438 0.27848 0.51485 0.27258 0.51436 0.27289 0.51362 0.24564 0.51241 0.24526 0.51452 0.27036 0.51691 0.26047 0.51349 0.27054 0.51199 0.25784 0.51247 0.25127 1.5708 -0.4758 1.3421 2.1201 -82.4272 -93.8552 -92.0818 -1.4487 -0.4414 -0.5371 7.0275 -4.4005 -2.6270 -1.4487 -0.4414 -0.5371 7.3297 -3.9933 15.7025 9.2859 0.1743 1.8178 2.5544 -1.4306 2.7223 2.3227 -2182.1652 -1176.4068 -446.0880 -21.5354 -0.6116 -22.3882 -8.0932 -11.2421 -10.4738 -562.6158 -453.3357 -271.8579 1.9696 -3.5404 -1.5302 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 0 184.23699999999997 AuxInfo=1/0/N:11,12,8,9,10,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(7,8)(11,12)/rA:32SSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s5s6;s3;s3;s3;s5;s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137466 0.000000 2.861866 2.868266 0.000000 1.900193 1.901840 1.561268 0.000000 1.913777 3.456886 4.345132 2.912023 0.000000 3.444298 1.911431 4.326044 2.886918 2.629576 0.000000 2.877205 2.864854 4.761841 3.256259 1.546141 1.541074 0.000000 4.253911 3.194958 1.555950 2.538024 5.433536 4.756751 5.600488 0.000000 3.278602 3.294338 1.551693 2.572732 4.959658 4.961610 5.230278 2.538909 0.000000 3.196087 4.258340 1.556093 2.538135 4.780259 5.403508 5.604905 2.519058 2.539736 0.000000 2.865926 4.232340 4.812372 3.426366 1.541020 3.214315 2.595871 5.697873 5.791702 4.960324 0.000000 4.866680 2.770097 5.553458 4.259426 3.968047 1.538797 2.549645 5.758313 6.007457 6.782271 4.561372 0.000000 2.462802 2.454880 2.190455 1.105110 2.970207 2.923044 3.427020 2.754720 3.522293 2.754019 2.956419 4.346678 0.000000 2.384356 4.375876 5.141015 3.830013 1.106328 3.542322 2.158895 6.363623 5.560240 5.448027 2.169478 4.707273 3.992517 0.000000 3.746942 2.460264 4.415656 2.983849 2.839034 1.105948 2.194824 4.680968 5.353909 5.316534 2.851454 2.176886 2.600379 3.857822 0.000000 3.840010 3.829723 5.820858 4.285292 2.154996 2.154025 1.112515 6.594608 6.341734 6.597189 2.803166 2.697815 4.290703 2.472477 2.573798 0.000000 3.023335 2.982317 4.936446 3.591755 2.177714 2.164227 1.106439 5.867507 5.068025 5.887068 3.531680 2.807129 4.056445 2.436638 3.091555 1.786409 0.000000 4.620163 2.760441 2.216822 2.832913 5.622248 4.458900 5.483397 1.103399 2.790976 3.501878 6.027115 5.208495 3.167030 6.576414 4.509651 6.457232 5.662178 0.000000 5.043675 4.214285 2.188155 3.500625 6.398963 5.846951 6.642863 1.105956 2.784343 2.723137 6.663029 6.819201 3.750603 7.273987 5.785586 7.659535 6.849127 1.791280 0.000000 4.535402 3.522348 2.211186 2.765125 5.452395 4.744441 5.675691 1.106500 3.513755 2.783858 5.418669 5.780777 2.519989 6.452794 4.412675 6.569469 6.137659 1.787111 1.790386 0.000000 2.831838 3.708573 2.207690 2.840352 4.635362 5.127343 5.064102 3.513903 1.104642 2.800789 5.609247 6.238949 3.845034 5.037782 5.608033 6.159333 4.790073 3.820554 3.793895 4.381870 0.000000 3.682295 2.844343 2.206787 2.834725 5.112502 4.642668 5.051844 2.803036 1.104759 3.514125 6.079030 5.452611 3.840743 5.740830 5.183618 6.148572 4.763814 2.601650 3.167278 3.818097 1.785443 0.000000 4.262814 4.273335 2.188889 3.528957 6.009563 6.007274 6.330778 2.765048 1.105726 2.770691 6.759180 7.015745 4.356514 6.591228 6.341446 7.441198 6.168565 3.107470 2.551211 3.791150 1.791512 1.791762 0.000000 3.526325 4.532392 2.211213 2.762709 4.777293 5.407070 5.676273 2.786210 3.514326 1.106604 4.608116 6.825669 2.516509 5.519308 5.096865 6.568067 6.153144 3.816557 3.097761 2.593021 3.815812 4.381401 3.796629 0.000000 4.214633 5.049447 2.188765 3.500862 5.868946 6.371615 6.647179 2.721348 2.788103 1.105958 6.059704 7.683113 3.748845 6.509627 6.297700 7.662156 6.866928 3.738844 2.456266 3.090801 3.166217 3.799192 2.560560 1.790377 0.000000 2.764250 4.628850 2.216573 2.835064 4.475035 5.598993 5.493999 3.501545 2.789398 1.103427 4.763016 7.036382 3.169302 4.945269 5.606584 6.464946 5.699292 4.384366 3.738496 3.815796 2.596542 3.817056 3.112164 1.787518 1.791195 0.000000 3.032815 5.024304 5.039978 3.866948 2.186760 4.244578 3.539882 6.039492 6.026897 4.849052 1.103000 5.638370 3.396564 2.467424 3.884819 3.774222 4.345972 6.536161 6.900487 5.749969 5.742738 6.487820 6.911558 4.437077 5.913029 4.494716 0.000000 3.854812 4.889565 5.839677 4.390949 2.187468 3.494405 2.813518 6.633148 6.799106 6.052894 1.107949 4.582704 3.888733 2.557132 3.079658 2.565495 3.800553 6.871519 7.636522 6.296571 6.618933 6.994851 7.795297 5.659077 7.150200 5.870108 1.793125 0.000000 3.105373 3.846046 4.351181 3.018081 2.210371 2.991447 2.936137 4.989751 5.535751 4.547092 1.104237 4.366671 2.259363 3.105069 2.328629 3.269392 3.942662 5.327725 5.971271 4.560235 5.561468 5.818249 6.450351 4.052335 5.614503 4.591205 1.781683 1.785051 0.000000 5.469751 3.779167 6.456181 5.062462 4.221313 2.182151 2.808490 6.698091 6.992060 7.574894 4.624845 1.106424 5.006263 4.847139 2.533104 2.494296 3.200490 6.212171 7.780839 6.613086 7.154958 6.497127 8.023679 7.520689 8.529278 7.772762 5.723127 4.377921 4.528254 0.000000 5.030653 2.973577 5.801009 4.607126 4.295077 2.190398 2.798564 6.111458 5.968855 7.112940 5.183884 1.105387 4.932864 4.873694 3.100333 3.017813 2.603558 5.485963 7.117074 6.319509 6.118089 5.286870 6.974022 7.315761 7.974035 7.291873 6.216278 5.255939 5.136359 1.790168 0.000000 5.506217 2.914409 5.657919 4.536823 4.809241 2.196269 3.515591 5.559631 6.171416 6.957704 5.250087 1.104298 4.549819 5.652497 2.519058 3.730407 3.806166 4.883462 6.584267 5.523874 6.583364 5.554565 7.090841 6.963225 7.773040 7.371501 6.316157 5.320248 4.846049 1.791405 1.789824 0.000000 0.9715518 0.5519938 0.4211424 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= 175 175 175 175 175 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 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= 7260 NPrTT= 34240 LenC2= 6855 LenP2D= 21679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1188.10790932202 -1188.20855713512 -0.100647813098 -1188.44877269471 -0.240215559594 -1188.44984155510 -0.001068860384 -1188.45645058568 -0.006609030581 -1188.45651716080 -0.000066575127 -1188.45653378930 -0.000016628493 -1188.45653482836 -0.000001039068 -1188.45670099911 -0.000166170747 -1188.45670133087 -0.000000331755 -1188.45670132925 0.000000001613 -1188.45670134386 -0.000000014607 -1188.45670134421 -0.000000000352 -1188.45670134425 -0.000000000035 -1188.45670134426 -0.000000000011 -1188.45670134 15 1.184927533956e+03 -4.865972502777e+03 1.460756099976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.17986295e-01 -1.87191760e-01 5.28020126e-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 16 16 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 1 1 1 -0.011968649 -0.025528130 -0.023900790 -0.004217567 0.034718584 -0.006869302 -0.009963642 0.002316722 -0.008315155 -0.005991703 -0.002210368 0.009815303 0.018399534 -0.000197477 0.008872237 0.021348302 -0.005092308 -0.001192545 0.001879880 -0.000717030 -0.002034396 -0.006210979 0.002745736 0.004234734 -0.017065261 0.003682909 -0.007521203 -0.006964184 -0.002882615 0.003009766 0.003468728 -0.004198957 0.003783898 0.001486382 0.003107896 0.001450947 0.002006674 -0.001674947 0.006631131 -0.001661769 -0.003479583 -0.006631827 -0.000871271 -0.003517035 0.007206432 0.007452499 -0.001383431 0.004044799 -0.003420535 0.003518148 -0.004402845 0.005885391 0.003481974 -0.001918778 -0.006554841 -0.002424980 -0.001122723 0.002816034 -0.000452807 0.006445053 0.005834727 -0.005416397 -0.001323473 0.007111010 0.004150192 0.000916275 -0.007313707 0.000601475 0.001442034 0.002570045 -0.003043857 0.005870327 -0.005879210 0.003943277 0.000375897 0.005040406 -0.003497641 -0.003587507 -0.003623281 -0.003880777 -0.000117396 0.008033566 -0.000118684 0.002078471 -0.003461962 0.003848151 0.004472770 0.006138247 -0.002721273 0.001626037 -0.001483799 0.001344798 -0.005829422 -0.002819063 0.004978435 0.002491253 0.034718584 0.007539342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.47208291450 -1188.47209366698 -0.000010752480 -1188.47209352983 0.000000137157 -1188.47209375652 -0.000000226696 -1188.47209376378 -0.000000007253 -1188.47209376459 -0.000000000809 -1188.47209376462 -0.000000000035 -1188.47209376462 0.000000000006 -1188.47209376 8 1.184017085497e+03 -4.812369302420e+03 1.434538456826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74106 1.22733 0.97813 1.00798 1.06801 0.87037 1.79129 1.80001 1.80356 0.21237 0.21116 0.21070 0.60374 0.71325 0.75824 0.42650 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0.51448 0.22246 0.50984 0.29775 0.50898 0.24396 0.50981 0.25428 0.51054 0.28179 0.51085 0.28313 0.50971 0.26118 0.50976 0.26209 0.51089 0.28594 0.51080 0.28303 0.51051 0.28217 0.50991 0.25435 0.50932 0.25059 0.50884 0.27899 0.51214 0.26948 0.50900 0.27849 0.50815 0.26377 0.50863 0.25631 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 S 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 H H H 0.198450 0.183311 0.265899 -0.735135 -0.420801 -0.361823 -0.298017 -0.687481 -0.684771 -0.687732 -0.661429 -0.686912 0.305462 0.262895 0.263065 0.192418 0.247061 0.235902 0.207667 0.206025 0.229104 0.228149 0.203167 0.206169 0.207320 0.235748 0.240090 0.212167 0.218387 0.212508 0.228080 0.235056 0.00000 6.65059205e-01 -2.17359260e-01 6.16178026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6904 -0.5525 1.5662 2.3697 -81.6100 -94.3255 -92.8037 -1.5856 -0.1821 -0.6939 7.9698 -4.7458 -3.2240 -1.5856 -0.1821 -0.6939 5.8189 -6.3730 24.6365 9.8118 0.0020 4.5866 2.2134 -2.2509 6.0223 2.1809 -2309.8868 -1216.4637 -474.4002 -23.7977 -3.3778 -21.7805 -10.2448 -19.6465 -12.8792 -596.2062 -482.9065 -283.7917 -0.2246 -5.0961 -1.4180 0 -1188.4720938 4.676E-9 2.413E-5 5.925322,-3.528378,-2.396944,-1.1788799,-0.135401,-0.5159285 C01 [X(C10H20S2)] 0.6650592 -0.2173593 0.616178 @ -0.000027232 0.000000006 0.000023456 -0.000027462 0.000012154 0.000031305 -0.000089855 0.000010121 -0.000016067 0.000123532 -0.000046207 -0.000056004 -0.000054495 0.000030395 -0.000043157 -0.000031776 0.000058924 -0.000017484 0.000041105 -0.000001819 -0.000006438 0.000014071 -0.000017585 0.000009196 -0.000021730 0.000010531 -0.000011669 -0.000013038 -0.000004606 0.000010956 0.000037608 -0.000029967 0.000005467 -0.000011968 -0.000012164 0.000010736 -0.000030936 0.000011372 0.000003795 -0.000000155 0.000008989 0.000003353 0.000017325 -0.000007950 0.000006895 0.000014575 0.000007907 -0.000000554 -0.000000646 0.000019474 0.000002144 0.000025443 0.000011263 0.000002128 -0.000001533 -0.000018576 0.000002132 0.000004080 0.000003397 0.000016590 0.000004378 -0.000004636 -0.000000490 0.000000460 0.000009736 0.000006455 0.000002665 -0.000000709 0.000010971 0.000001506 -0.000037575 -0.000002904 0.000004039 0.000003845 0.000002559 0.000014889 -0.000015923 -0.000001961 0.000006291 -0.000014061 -0.000003193 0.000007442 0.000000180 0.000000126 -0.000000496 -0.000012416 -0.000008297 0.000005625 -0.000000290 0.000007261 -0.000007460 0.000011720 0.000002833 -0.000006250 0.000014472 0.000009860 184.23699999999997 AuxInfo=1/0/N:11,12,8,9,10,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(7,8)(11,12)/rA:32SSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s5s6;s3;s3;s3;s5;s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000140916 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.23699999999997 0 1 AuxInfo=1/0/N:11,12,8,9,10,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(7,8)(11,12)/rA:32SSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s5s6;s3;s3;s3;s5;s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15464.inp" -scrdir="/scratch/" chk=000140916-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 000140916 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 32 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 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 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 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| 0.000183 0.000041 0.014517 0.004121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.016012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.3417087734 176 392 176 56 56 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 0 184.23699999999997 AuxInfo=1/0/N:11,12,8,9,10,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(7,8)(11,12)/rA:32SSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s5s6;s3;s3;s3;s5;s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137465 0.000000 2.861866 2.868266 0.000000 1.900193 1.901839 1.561267 0.000000 1.913777 3.456885 4.345132 2.912023 0.000000 3.444298 1.911432 4.326044 2.886919 2.629576 0.000000 2.877205 2.864853 4.761841 3.256259 1.546141 1.541074 0.000000 4.253910 3.194957 1.555950 2.538024 5.433535 4.756752 5.600487 0.000000 3.278601 3.294337 1.551693 2.572731 4.959658 4.961610 5.230277 2.538909 0.000000 3.196087 4.258339 1.556092 2.538135 4.780258 5.403508 5.604904 2.519057 2.539737 0.000000 2.865927 4.232339 4.812372 3.426367 1.541020 3.214315 2.595871 5.697872 5.791701 4.960324 0.000000 4.866679 2.770097 5.553457 4.259427 3.968047 1.538797 2.549644 5.758312 6.007456 6.782271 4.561372 0.000000 2.462802 2.454880 2.190455 1.105110 2.970207 2.923044 3.427020 2.754720 3.522293 2.754019 2.956419 4.346678 0.000000 2.384357 4.375875 5.141015 3.830013 1.106329 3.542322 2.158895 6.363623 5.560240 5.448027 2.169478 4.707272 3.992517 0.000000 3.746942 2.460264 4.415656 2.983850 2.839034 1.105949 2.194824 4.680968 5.353909 5.316534 2.851454 2.176887 2.600379 3.857821 0.000000 3.840011 3.829723 5.820858 4.285292 2.154997 2.154025 1.112515 6.594608 6.341734 6.597189 2.803167 2.697815 4.290704 2.472477 2.573798 0.000000 3.023334 2.982316 4.936445 3.591755 2.177714 2.164227 1.106439 5.867506 5.068024 5.887067 3.531679 2.807129 4.056445 2.436637 3.091555 1.786409 0.000000 4.620163 2.760442 2.216822 2.832913 5.622248 4.458901 5.483397 1.103398 2.790976 3.501878 6.027115 5.208495 3.167030 6.576414 4.509651 6.457233 5.662178 0.000000 5.043675 4.214285 2.188155 3.500624 6.398963 5.846951 6.642863 1.105956 2.784343 2.723137 6.663028 6.819201 3.750603 7.273987 5.785586 7.659535 6.849127 1.791280 0.000000 4.535403 3.522348 2.211186 2.765125 5.452395 4.744442 5.675692 1.106500 3.513756 2.783858 5.418670 5.780778 2.519990 6.452795 4.412675 6.569470 6.137660 1.787111 1.790386 0.000000 2.831839 3.708573 2.207691 2.840352 4.635363 5.127344 5.064103 3.513903 1.104642 2.800790 5.609247 6.238949 3.845035 5.037783 5.608034 6.159334 4.790073 3.820554 3.793896 4.381871 0.000000 3.682295 2.844343 2.206787 2.834725 5.112502 4.642669 5.051844 2.803036 1.104759 3.514124 6.079030 5.452610 3.840743 5.740830 5.183618 6.148572 4.763814 2.601650 3.167277 3.818098 1.785443 0.000000 4.262814 4.273336 2.188889 3.528957 6.009563 6.007275 6.330778 2.765049 1.105726 2.770691 6.759180 7.015745 4.356515 6.591228 6.341446 7.441199 6.168565 3.107470 2.551210 3.791150 1.791512 1.791763 0.000000 3.526326 4.532392 2.211212 2.762709 4.777293 5.407070 5.676273 2.786210 3.514326 1.106603 4.608116 6.825668 2.516509 5.519308 5.096865 6.568067 6.153144 3.816556 3.097761 2.593021 3.815813 4.381401 3.796629 0.000000 4.214633 5.049446 2.188765 3.500861 5.868946 6.371615 6.647180 2.721348 2.788103 1.105958 6.059704 7.683113 3.748846 6.509628 6.297700 7.662156 6.866928 3.738843 2.456266 3.090801 3.166217 3.799191 2.560559 1.790378 0.000000 2.764251 4.628850 2.216573 2.835065 4.475035 5.598994 5.494000 3.501545 2.789399 1.103427 4.763017 7.036382 3.169303 4.945270 5.606584 6.464947 5.699292 4.384366 3.738496 3.815797 2.596543 3.817056 3.112164 1.787518 1.791195 0.000000 3.032815 5.024304 5.039977 3.866948 2.186760 4.244577 3.539882 6.039492 6.026897 4.849052 1.103000 5.638370 3.396563 2.467425 3.884818 3.774222 4.345972 6.536161 6.900486 5.749969 5.742738 6.487819 6.911558 4.437077 5.913029 4.494716 0.000000 3.854812 4.889564 5.839677 4.390949 2.187467 3.494404 2.813517 6.633148 6.799105 6.052893 1.107949 4.582704 3.888732 2.557132 3.079657 2.565495 3.800553 6.871519 7.636521 6.296572 6.618933 6.994850 7.795297 5.659077 7.150200 5.870108 1.793125 0.000000 3.105373 3.846045 4.351180 3.018081 2.210371 2.991447 2.936136 4.989750 5.535750 4.547092 1.104236 4.366671 2.259363 3.105069 2.328628 3.269392 3.942661 5.327725 5.971270 4.560235 5.561469 5.818249 6.450351 4.052335 5.614504 4.591206 1.781683 1.785051 0.000000 5.469751 3.779167 6.456182 5.062462 4.221313 2.182151 2.808490 6.698091 6.992060 7.574894 4.624845 1.106425 5.006264 4.847139 2.533105 2.494296 3.200491 6.212171 7.780839 6.613087 7.154958 6.497128 8.023680 7.520689 8.529278 7.772762 5.723127 4.377921 4.528254 0.000000 5.030652 2.973577 5.801009 4.607126 4.295077 2.190398 2.798564 6.111458 5.968854 7.112939 5.183884 1.105387 4.932864 4.873694 3.100334 3.017813 2.603559 5.485964 7.117074 6.319509 6.118089 5.286870 6.974022 7.315760 7.974035 7.291873 6.216278 5.255939 5.136359 1.790168 0.000000 5.506217 2.914409 5.657918 4.536823 4.809240 2.196268 3.515590 5.559631 6.171415 6.957703 5.250087 1.104298 4.549818 5.652496 2.519059 3.730407 3.806166 4.883462 6.584266 5.523874 6.583364 5.554565 7.090841 6.963225 7.773040 7.371501 6.316156 5.320248 4.846049 1.791405 1.789824 0.000000 C10H20S2 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 0 184.23699999999997 AuxInfo=1/0/N:11,12,8,9,10,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(7,8)(11,12)/rA:32SSCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s1;s2;s5s6;s3;s3;s3;s5;s6;s4;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9715519 0.5519938 0.4211425 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= 7260 NPrTT= 34240 LenC2= 6855 LenP2D= 21679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1188.14067308068 -1188.22696833001 -0.086295249333 -1188.45811749248 -0.231149162470 -1188.46122542526 -0.003107932778 -1188.47199236186 -0.010766936601 -1188.47212961048 -0.000137248626 -1188.47215394016 -0.000024329673 -1188.47215696300 -0.000003022844 -1188.47205445616 0.000102506842 -1188.47205481338 -0.000000357220 -1188.47205480530 0.000000008076 -1188.47205483990 -0.000000034599 -1188.47205484050 -0.000000000598 -1188.47205484065 -0.000000000149 -1188.47205484063 0.000000000021 -1188.47205484062 0.000000000011 -1188.47205484 16 1.184017253673e+03 -4.812369595136e+03 1.434538577849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095527. 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= 15576 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= 6.79D-15 1.01D-09 XBig12= 1.91D+02 4.57D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.79D-15 1.01D-09 XBig12= 3.70D+01 1.11D+00. 96 vectors produced by pass 2 Test12= 6.79D-15 1.01D-09 XBig12= 1.00D-01 3.84D-02. 96 vectors produced by pass 3 Test12= 6.79D-15 1.01D-09 XBig12= 1.79D-05 3.75D-04. 44 vectors produced by pass 4 Test12= 6.79D-15 1.01D-09 XBig12= 7.98D-10 2.59D-06. 3 vectors produced by pass 5 Test12= 6.79D-15 1.01D-09 XBig12= 2.23D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 431 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.315 -0.787 141.425 -1.931 -1.223 111.643 277.923 -4.527 247.626 -8.918 -8.400 196.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1613.600S 2017-07-15T01:04:26.000+02:00 -88.06438 -88.06402 -9.94743 -9.93638 -9.93396 -9.92178 -9.90462 -9.89371 -9.89285 -9.87787 -9.87779 -9.87298 -7.66547 -7.66515 -5.68856 -5.68821 -5.68451 -5.68427 -5.67439 -5.67405 -0.77129 -0.74276 -0.71014 -0.67406 -0.62531 -0.62198 -0.60918 -0.60522 -0.56211 -0.53578 -0.49088 -0.46476 -0.42076 -0.41802 -0.40045 -0.39537 -0.38568 -0.37643 -0.36906 -0.36480 -0.34981 -0.34125 -0.33865 -0.33030 -0.31489 -0.31101 -0.30873 -0.30158 -0.29324 -0.28995 -0.28507 -0.27618 -0.25827 -0.25130 -0.18859 -0.17293 -0.00650 0.01520 0.02680 0.03712 0.07302 0.09015 0.10382 0.10715 0.11989 0.12528 0.12611 0.12812 0.13038 0.13688 0.14705 0.15061 0.16148 0.16567 0.17095 0.17542 0.18076 0.18340 0.18926 0.19638 0.19842 0.20669 0.21088 0.21716 0.22020 0.22510 0.23541 0.24537 0.26068 0.26536 0.28489 0.28716 0.29223 0.29838 0.31387 0.32056 0.32344 0.33305 0.34071 0.36272 0.37236 0.37537 0.38006 0.39425 0.39984 0.40336 0.41834 0.42316 0.44411 0.45837 0.47675 0.48997 0.49758 0.51228 0.54247 0.54540 0.55260 0.56739 0.62705 0.64936 0.67908 0.69394 0.70470 0.78750 0.82738 0.86794 0.88048 0.91440 0.91866 0.94116 0.96524 0.96860 0.97579 0.99433 1.02388 1.03701 1.05640 1.05944 1.07081 1.09279 1.10784 1.11421 1.12840 1.14922 1.15216 1.17248 1.18571 1.20196 1.23485 1.25366 1.26380 1.28073 1.28495 1.29818 1.34993 1.35671 5.17960 5.18860 5.20081 5.20902 5.32659 5.35221 7.41207 7.52954 22.46161 22.50522 22.56712 22.62449 22.62947 22.64605 22.65315 22.65562 22.66549 22.68850 191.64846 191.78294 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 S 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 H H H 0.198418 0.183252 0.265875 -0.735068 -0.420800 -0.361749 -0.297870 -0.687518 -0.684858 -0.687675 -0.661527 -0.686887 0.305460 0.262886 0.263026 0.192376 0.247017 0.235914 0.207680 0.206033 0.229123 0.228169 0.203188 0.206156 0.207317 0.235736 0.240113 0.212183 0.218399 0.212506 0.228074 0.235051 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S C C C C C C C C C C 0.198418 0.183252 0.265875 -0.429608 -0.157913 -0.098724 0.141522 -0.037891 -0.024378 -0.038465 0.009167 -0.011257 0.00000 -6.67954278e-01 2.12090262e-01 6.14905794e-01 1.73314629e+02 -7.87226041e-01 1.41424998e+02 -1.93076762e+00 -1.22296358e+00 1.11642668e+02 -15.4566 -0.9431 -0.0027 -0.0015 0.0020 9.4799 48.5593 64.4761 87.8891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5032 64.4443 87.8837 148.6462 152.1088 184.8621 202.5282 212.6539 217.4868 228.5373 238.4558 260.5216 275.5670 280.0751 305.7358 326.8881 347.1622 374.4414 391.7676 399.2455 408.4069 478.3824 564.7959 575.4849 616.1626 680.3724 720.0100 754.4406 842.4095 883.9959 910.6791 924.9241 927.0110 930.7234 946.9815 993.6161 1004.5187 1019.6370 1023.2096 1045.4229 1090.9771 1106.8227 1152.9901 1155.9201 1172.3804 1197.3038 1219.9082 1235.5859 1243.9632 1268.1024 1281.6848 1291.0585 1306.7623 1358.6094 1373.7901 1377.7363 1386.5290 1390.8050 1403.8312 1431.5743 1452.0015 1460.9041 1464.0232 1464.4256 1467.9800 1474.6201 1476.2116 1477.1593 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