Gaussian 09 GINC-KIMIK2064 CBGUSER 000134029 EM64L-G09RevD.01 7-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 238.20159999999987 0 1 AuxInfo=1/0/N:16,17,12,13,14,8,10,7,11,9,15,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:32SO1O1NN2NC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4;s7s9;s5s9;s8;s7;s11s13;s4s5s6;s12;s4;s8;s8;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28048.inp" -scrdir="/scratch/" chk=000134029.chk nprocshared=4 mem=3GB #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 000134029 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 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 16 16 16 17 17 17 2 3 7 8 9 15 17 11 15 15 31 32 10 13 12 18 19 10 11 20 14 16 21 22 14 23 24 25 26 27 28 29 30 1.4551 1.4557 1.7487 1.7778 1.3714 1.3671 1.4468 1.3759 1.3143 1.3539 1.0151 1.0149 1.3988 1.3968 1.5197 1.0949 1.0948 1.3953 1.3922 1.0835 1.4051 1.5196 1.0962 1.0961 1.4003 1.0872 1.0853 1.0945 1.0946 1.0946 1.0932 1.0933 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 9 9 15 11 15 15 31 1 1 10 1 1 1 12 12 18 4 4 10 7 7 9 5 5 9 8 8 8 16 16 21 7 7 14 11 11 13 4 4 5 12 12 12 25 25 26 4 4 4 28 28 29 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 7 8 7 8 8 15 17 17 15 31 32 32 10 13 13 12 18 19 18 19 19 10 11 11 9 20 20 9 14 14 16 21 22 21 22 22 14 23 23 13 24 24 5 6 6 25 26 27 26 27 27 28 29 30 29 30 30 119.8657 107.8416 107.9747 108.7992 107.0048 104.2861 107.776 125.5124 126.7116 105.046 121.1436 123.4176 115.4388 119.2747 119.4732 121.2521 111.3595 107.4256 107.5299 110.7068 110.6953 108.9984 132.2884 104.39 123.3216 116.742 121.7961 121.46 110.8265 130.0073 119.1663 111.4673 110.1387 110.1453 109.1114 109.1692 106.6826 121.022 120.8661 118.1104 118.4961 121.0348 120.4691 111.9615 119.5053 128.5332 110.2795 110.9903 110.9948 108.0803 108.0767 108.3131 108.34 108.3474 110.7934 110.7011 109.347 109.3047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 2 3 3 3 7 7 7 15 15 17 17 9 9 17 17 9 9 9 15 15 15 15 15 11 11 31 31 32 32 1 1 13 13 1 1 10 10 1 1 1 18 18 18 19 19 19 4 4 11 11 4 4 10 10 5 5 9 9 8 8 8 21 21 21 22 22 22 7 7 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 17 17 17 17 17 17 11 11 15 15 15 15 15 15 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 10 13 10 13 10 13 12 18 19 12 18 19 12 18 19 10 11 10 11 5 6 5 6 28 29 30 28 29 30 9 14 4 6 4 5 4 5 9 20 9 20 14 23 14 23 16 21 22 16 21 22 16 21 22 7 20 7 20 5 14 5 14 13 24 13 24 25 26 27 25 26 27 25 26 27 11 24 11 24 24.6256 -155.3853 156.0915 -23.9193 -89.9877 90.0014 65.4813 -55.8962 -173.0874 -64.8099 173.8125 56.6213 -179.9994 58.6231 -58.5682 179.9885 -0.011 -0.0064 179.994 0.0098 -179.9729 -179.9953 0.022 119.6512 -120.1973 -0.2967 -60.3429 59.8087 179.7093 -0.0034 179.9976 -0.0039 179.9768 179.9853 0.0058 0.0125 -179.9669 179.9734 0.4685 -0.0155 -179.5204 -179.9761 -0.4371 0.0128 179.5518 -179.1886 -57.928 59.4731 -59.7435 61.5171 178.9182 61.2426 -177.4967 -60.0957 -179.9946 -0.4879 0.0049 179.5116 0.0091 -179.9918 -179.9905 0.0086 179.9875 0.0987 -0.0114 -179.9003 -179.9629 -60.2178 60.2936 58.18 177.9251 -61.5635 -58.0583 61.6868 -177.8018 0.0011 179.8906 -179.5502 0.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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= 9316 NPrTT= 46761 LenC2= 8186 LenP2D= 26241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.08D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00450 0.00503 0.00524 0.00754 0.01072 0.01646 0.01727 0.02052 0.02078 0.02090 0.02119 0.02126 0.02130 0.02183 0.02273 0.02301 0.02317 0.02397 0.03234 0.03830 0.04266 0.04596 0.04999 0.05542 0.05693 0.07434 0.07659 0.07846 0.08058 0.08353 0.08998 0.11519 0.12003 0.12254 0.14851 0.15486 0.15949 0.15994 0.15999 0.16000 0.16002 0.16012 0.16065 0.16093 0.16992 0.17760 0.18121 0.21851 0.22020 0.22508 0.22935 0.24317 0.24667 0.24859 0.25036 0.25213 0.25282 0.26296 0.27430 0.30329 0.31305 0.34104 0.34150 0.34256 0.34271 0.34284 0.34300 0.34410 0.34449 0.34852 0.34917 0.35198 0.35407 0.35692 0.39501 0.40878 0.41776 0.44065 0.44898 0.45139 0.45212 0.45562 0.45939 0.47317 0.48084 0.50012 0.52956 0.54494 0.60557 0.92687 RFO step: Lambda=-3.13950440D-07. 1 2 3 0.00137378 0.00000123 0.00000000 0.00000060 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.10679 3.09902 3.56082 3.67572 2.66745 2.65773 2.76431 2.66005 2.55111 2.59913 1.92016 1.91741 2.65963 2.66920 2.88983 2.08350 2.08392 2.65043 2.72726 2.07044 2.67151 2.92410 2.09001 2.09017 2.66905 2.06906 2.06621 2.08738 2.08952 2.08956 2.09092 2.09074 2.07975 2.12570 1.86926 1.85686 1.90182 1.85348 1.83680 1.85196 2.22223 2.20889 1.82252 2.04789 2.14440 2.09063 2.03182 2.06770 2.18267 1.89871 1.81317 1.81359 1.99038 1.98649 1.94345 2.30636 1.83536 2.14146 2.00263 2.09498 2.18496 1.93037 2.25872 2.09390 1.93479 1.90757 1.90516 1.92130 1.92104 1.87283 2.07730 2.09076 2.11450 2.06798 2.09778 2.11734 1.98456 2.12776 2.17087 1.92265 1.94430 1.94520 1.88187 1.88205 1.88540 1.94407 1.94181 1.90635 1.90771 1.88307 1.87873 0.24560 -2.85047 2.57596 -0.52010 -1.72564 1.46148 1.16982 -0.95649 -2.99138 -1.11823 3.03865 1.00376 -3.13343 1.02345 -1.01145 -3.13888 -0.00175 -0.01237 3.12476 -0.00004 -3.14098 -3.12670 0.01555 2.07216 -2.07773 -0.00616 -1.08747 1.04582 3.11739 -0.00296 3.11706 0.00185 -3.14042 -3.13325 0.00908 -0.01660 3.12572 -3.11735 -0.01174 -0.02466 3.08096 3.12294 0.01875 0.03116 -3.07303 3.12458 -1.03780 1.00568 -1.14404 0.97677 3.02025 1.11178 -3.05060 -1.00712 3.13605 0.03257 -0.00043 -3.10391 0.00298 -3.11937 3.14064 0.01829 -3.13024 -0.00230 -0.01196 3.11598 3.14042 -1.05519 1.05204 1.02769 3.11527 -1.06069 -1.03323 1.05434 -3.12161 -0.01105 -3.13883 3.09262 -0.03517 -0.00004 -0.00023 0.00006 -0.00011 0.00008 -0.00004 -0.00011 0.00003 0.00005 0.00005 0.00001 -0.00003 0.00004 -0.00004 0.00003 -0.00001 -0.00001 -0.00008 -0.00002 -0.00001 -0.00003 -0.00007 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00006 -0.00008 0.00003 0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00031 -0.00036 -0.00035 -0.00033 0.00016 0.00024 -0.00002 0.00010 0.00011 0.00002 0.00000 0.00001 0.00008 0.00014 0.00019 0.00007 0.00008 -0.00010 0.00021 0.00007 0.00001 -0.00002 0.00004 0.00003 -0.00006 0.00006 0.00002 0.00005 0.00005 0.00005 0.00003 0.00004 0.00009 -0.00017 0.00004 0.00000 0.00009 0.00011 -0.00007 -0.00007 0.00004 0.00003 -0.00003 -0.00011 -0.00007 0.00018 0.00008 0.00012 -0.00021 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-0.00019 -0.00007 -0.00030 -0.00018 0.00010 -0.00015 -0.00008 -0.00045 0.00007 -0.00018 -0.00018 -0.00001 0.00002 0.00007 0.00002 -0.00006 0.00008 -0.00008 0.00004 -0.00006 -0.00007 -0.00013 -0.00014 -0.00005 -0.00006 -0.00013 -0.00005 -0.00009 0.00001 -0.00003 -0.00001 -0.00006 -0.00006 -0.00006 -0.00002 -0.00001 -0.00010 -0.00028 -0.00006 0.00000 0.00020 0.00028 -0.00013 0.00012 0.00005 -0.00017 0.00008 -0.00028 -0.00001 0.00028 -0.00010 0.00013 -0.00003 0.00004 -0.00027 0.00007 0.00000 0.00007 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00017 0.00020 -0.00002 0.00007 -0.00005 0.00003 -0.00008 -0.00004 0.00001 0.00007 0.00001 -0.00005 0.00002 0.00004 0.00006 -0.00004 -0.00001 -0.00013 0.00009 0.00003 0.00018 -0.00002 -0.00003 -0.00007 -0.00008 0.00001 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00126 -0.00129 -0.00152 -0.00155 -0.00118 -0.00121 0.00132 0.00145 0.00147 0.00149 0.00162 0.00163 0.00120 0.00133 0.00134 0.00010 -0.00003 0.00009 -0.00004 -0.00033 -0.00005 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2.76411 2.66013 2.55124 2.59922 1.92017 1.91736 2.65979 2.66926 2.89006 2.08351 2.08393 2.65021 2.72733 2.07047 2.67146 2.92395 2.09000 2.09011 2.66899 2.06909 2.06621 2.08737 2.08951 2.08955 2.09093 2.09076 2.07974 2.12525 1.86924 1.85686 1.90211 1.85387 1.83660 1.85200 2.22232 2.20875 1.82257 2.04749 2.14432 2.09108 2.03180 2.06796 2.18243 1.89885 1.81309 1.81394 1.99026 1.98646 1.94325 2.30634 1.83531 2.14153 2.00275 2.09465 2.18517 1.93039 2.25885 2.09377 1.93470 1.90745 1.90509 1.92138 1.92123 1.87285 2.07739 2.09061 2.11457 2.06806 2.09773 2.11731 1.98450 2.12790 2.17079 1.92283 1.94428 1.94515 1.88182 1.88199 1.88540 1.94413 1.94186 1.90636 1.90768 1.88307 1.87865 0.24401 -2.85192 2.57400 -0.52193 -1.72712 1.46014 1.17136 -0.95483 -2.98961 -1.11639 3.04061 1.00583 -3.13200 1.02499 -1.00978 -3.13893 -0.00214 -0.01229 3.12450 -0.00020 -3.14086 -3.12699 0.01553 2.07120 -2.07865 -0.00716 -1.08827 1.04506 3.11655 -0.00384 3.11679 0.00249 -3.14006 -3.13346 0.00917 -0.01775 3.12488 -3.11756 -0.01167 -0.02499 3.08090 3.12288 0.01857 0.03124 -3.07307 3.12586 -1.03656 1.00684 -1.14283 0.97794 3.02134 1.11255 -3.04987 -1.00647 3.13597 0.03222 -0.00011 -3.10387 0.00378 -3.11912 3.14114 0.01824 -3.13112 -0.00257 -0.01218 3.11637 3.14021 -1.05537 1.05182 1.02765 3.11526 -1.06074 -1.03348 1.05414 -3.12186 -0.01084 -3.13925 3.09294 -0.03546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000030 0.005519 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.970891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 14 16 16 16 17 17 17 2 3 7 8 9 15 17 11 15 15 31 32 10 13 12 18 19 10 11 20 14 16 21 22 14 23 24 25 26 27 28 29 30 1.644 1.6399 1.8843 1.9451 1.4116 1.4064 1.4628 1.4076 1.35 1.3754 1.0161 1.0146 1.4074 1.4125 1.5292 1.1025 1.1028 1.4025 1.4432 1.0956 1.4137 1.5474 1.106 1.1061 1.4124 1.0949 1.0934 1.1046 1.1057 1.1057 1.1065 1.1064 1.1006 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 2 3 3 7 9 9 15 11 15 15 31 1 1 10 1 1 1 12 12 18 4 4 10 7 7 9 5 5 9 8 8 8 16 16 21 7 7 14 11 11 13 4 4 5 12 12 12 25 25 26 4 4 4 28 28 29 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 7 8 7 8 8 15 17 17 15 31 32 32 10 13 13 12 18 19 18 19 19 10 11 11 9 20 20 9 14 14 16 21 22 21 22 22 14 23 23 13 24 24 5 6 6 25 26 27 26 27 27 28 29 30 29 30 30 121.7937 107.1006 106.3904 108.9663 106.1966 105.2411 106.1094 127.3241 126.5602 104.4228 117.3352 122.8653 119.7842 116.4147 118.4707 125.0575 108.7881 103.887 103.911 114.0406 113.8174 111.3515 132.1445 105.1584 122.6966 114.7423 120.0333 125.1888 110.6023 129.4152 119.9714 110.8556 109.2958 109.1579 110.0823 110.0676 107.305 119.0206 119.7919 121.152 118.4866 120.1941 121.3145 113.7067 121.9117 124.3815 110.16 111.4 111.4516 107.8234 107.8334 108.0252 111.3872 111.2575 109.2258 109.3038 107.8922 107.6434 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 2 3 3 3 7 7 7 15 15 17 17 9 9 17 17 9 9 9 15 15 15 15 15 11 11 31 31 32 32 1 1 13 13 1 1 10 10 1 1 1 18 18 18 19 19 19 4 4 11 11 4 4 10 10 5 5 9 9 8 8 8 21 21 21 22 22 22 7 7 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 17 17 17 17 17 17 11 11 15 15 15 15 15 15 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 10 13 10 13 10 13 12 18 19 12 18 19 12 18 19 10 11 10 11 5 6 5 6 28 29 30 28 29 30 9 14 4 6 4 5 4 5 9 20 9 20 14 23 14 23 16 21 22 16 21 22 16 21 22 7 20 7 20 5 14 5 14 13 24 13 24 25 26 27 25 26 27 25 26 27 11 24 11 14.0716 -163.3198 147.5917 -29.7997 -98.8717 83.7369 67.0257 -54.8027 -171.3936 -64.0697 174.102 57.5111 -179.5323 58.6394 -57.9516 -179.8447 -0.1001 -0.7088 179.0357 -0.0024 -179.9648 -179.1468 0.8908 118.7259 -119.0451 -0.3532 -62.3077 59.9212 178.6131 -0.1696 178.5943 0.106 -179.9327 -179.5217 0.52 -0.9513 179.0904 -178.6113 -0.6724 -1.4127 176.5262 178.9312 1.0741 1.7854 -176.0717 179.0253 -59.4613 57.6212 -65.5485 55.9649 173.0475 63.7002 -174.7864 -57.7038 179.6826 1.866 -0.0244 -177.8409 0.1706 -178.727 179.9455 1.0479 -179.3495 -0.1315 -0.6852 178.5328 179.9326 -60.458 60.2774 58.8825 178.4918 -60.7728 -59.2 60.4094 -178.8552 -0.633 -179.8418 177.1939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.20159999999987 AuxInfo=1/0/N:16,17,12,13,14,8,10,7,11,9,15,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:32SO1O1NN2NC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4;s7s9;s5s9;s8;s7;s11s13;s4s5s6;s12;s4;s8;s8;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455106 0.000000 1.455707 2.519131 0.000000 5.245818 5.342651 6.285352 0.000000 5.897927 6.454135 6.553018 2.222647 0.000000 7.488542 7.673630 8.401415 2.350592 2.403670 0.000000 1.748746 2.595133 2.611109 3.716434 4.150617 5.844822 0.000000 1.777835 2.621960 2.606438 5.905980 6.565967 8.092803 2.784454 0.000000 3.998195 4.312575 4.961289 1.371406 2.278949 3.490969 2.379046 4.743522 0.000000 2.721555 2.936109 3.857793 2.530372 3.608820 4.820533 1.398753 3.563870 1.395320 0.000000 4.539490 5.183392 5.185697 2.183585 1.375930 3.467979 2.790841 5.267541 1.392223 2.453463 0.000000 2.727308 3.165978 3.140889 7.322275 8.072673 9.555514 4.159968 1.519688 6.190352 4.931159 6.761350 0.000000 2.722632 3.842482 2.958655 4.094052 3.737371 5.847077 1.396782 3.565234 2.751758 2.436132 2.410990 4.933143 0.000000 4.035557 4.998172 4.341103 3.517905 2.520591 4.820843 2.434763 4.776023 2.412338 2.844158 1.405120 6.217513 1.400349 0.000000 6.197640 6.487531 7.069292 1.367081 1.314287 1.353946 4.521672 6.843876 2.212333 3.589935 2.135279 8.321418 4.495508 3.516828 0.000000 4.103682 4.553704 4.539593 8.157822 8.888766 10.295884 5.294201 2.511735 7.110893 5.958749 7.651530 1.519576 5.968848 7.141874 9.117186 0.000000 5.775987 5.529789 6.979559 1.446777 3.616025 2.898829 4.528240 6.364846 2.505790 3.154023 3.595008 7.649426 5.220815 4.864093 2.515304 8.438468 0.000000 2.350602 2.812896 3.511240 5.400471 6.313260 7.580187 2.925287 1.094891 4.402694 3.273884 5.111453 2.164462 3.882119 4.897781 6.414416 2.766822 5.698123 0.000000 2.351966 3.522878 2.801121 6.063802 6.370111 8.093723 2.926376 1.094784 4.849765 3.882613 5.098959 2.164237 3.277466 4.418621 6.821520 2.778497 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1.21729 0.43018 0.31320 0.46202 1.15903 0.83108 0.82371 0.66817 0.99271 0.99505 1.16139 0.11159 0.09386 0.38699 1.15960 0.83046 0.87372 0.72489 0.97287 1.03739 0.96982 0.01435 0.14051 0.30472 1.15896 0.83145 0.81370 0.72224 0.97501 1.00686 1.20262 0.20339 0.19859 0.51246 1.17420 0.81387 0.74086 0.54162 0.86187 0.93866 0.87817 -0.11532 0.04100 0.21845 1.17419 0.81405 0.72449 0.70923 0.91100 0.95077 0.86137 0.12107 0.22826 0.10223 1.17421 0.81387 0.76184 0.25086 0.89147 0.89320 0.86696 -0.12464 -0.08949 0.17126 1.17426 0.81402 0.74219 0.53356 0.89973 0.94326 0.81255 0.03174 0.25427 0.22002 1.17427 0.81387 0.76626 0.37031 0.87544 0.93419 0.82751 -0.03361 0.06293 0.20214 1.17421 0.81429 0.72307 0.59859 0.84055 0.94466 0.90617 0.05831 0.17413 0.10146 1.17433 0.81405 0.74977 0.53045 0.93408 0.91713 0.78378 0.08897 0.07207 0.19657 1.17434 0.81406 0.75101 0.54031 0.90859 0.93393 0.78817 -0.01397 0.18056 0.22527 1.17427 0.81420 0.78068 0.16768 0.85195 0.89275 0.85028 0.03710 0.17360 0.17835 1.17421 0.81435 0.72660 0.67237 0.92022 0.92097 0.88319 0.20979 0.20381 0.14743 1.17417 0.81436 0.73365 0.71980 0.98044 0.78947 0.95478 0.23349 0.08843 0.18324 0.50877 0.24175 0.50797 0.23416 0.51424 0.20889 0.51398 0.24524 0.51367 0.24165 0.51313 0.20770 0.51618 0.22758 0.51422 0.25477 0.51490 0.27217 0.51512 0.27488 0.51519 0.24349 0.51483 0.23968 0.51332 0.22773 0.48677 0.16856 0.49309 0.17011 5.7793 5.5409 4.0395 8.9677 -85.8694 -103.7105 -118.3984 12.9503 -15.7583 -1.3555 16.7900 -1.0511 -15.7390 12.9503 -15.7583 -1.3555 229.8897 1.6717 16.2737 60.6185 89.4716 49.7796 43.9164 -4.9247 11.6029 2.9592 -4878.3994 -946.9972 -618.4726 195.0905 -19.8050 38.8355 -28.7189 -23.0031 1.5341 -1168.1954 -1188.5653 -283.0898 -11.9397 -34.2819 12.0030 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 0 238.20159999999987 AuxInfo=1/0/N:16,17,12,13,14,8,10,7,11,9,15,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:32SO1O1NN2NC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4;s7s9;s5s9;s8;s7;s11s13;s4s5s6;s12;s4;s8;s8;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644044 0.000000 1.639932 2.869361 0.000000 5.377316 5.430130 6.526882 0.000000 6.044970 6.655163 6.793020 2.308067 0.000000 7.667750 7.845007 8.665208 2.432030 2.410653 0.000000 1.884306 2.841718 2.872046 3.747138 4.163078 5.895626 0.000000 1.945108 2.879422 2.872687 6.258470 6.853290 8.471646 3.043199 0.000000 4.097882 4.419972 5.176385 1.411553 2.343923 3.570026 2.366499 5.039573 0.000000 2.809090 3.029627 4.069062 2.572254 3.675447 4.917708 1.407415 3.869285 1.402550 0.000000 4.655965 5.374752 5.402452 2.267314 1.407637 3.518364 2.771942 5.516759 1.443206 2.497370 0.000000 2.835135 3.349636 3.311117 7.646776 8.347869 9.925060 4.389473 1.529230 6.454696 5.191840 6.993595 0.000000 2.843111 4.122748 3.187006 4.187726 3.782931 5.922698 1.412482 3.738170 2.808382 2.501933 2.428601 5.097146 0.000000 4.163606 5.256907 4.565349 3.610447 2.550885 4.869203 2.434258 4.975013 2.473841 2.907509 1.413701 6.408744 1.412400 0.000000 6.335743 6.624394 7.306450 1.406408 1.349992 1.375399 4.536094 7.170522 2.252144 3.638810 2.179577 8.630916 4.557435 3.568589 0.000000 4.258181 4.769842 4.724986 8.621731 9.258380 10.807044 5.576365 2.533328 7.487570 6.324281 7.965863 1.547369 6.161735 7.377006 9.553487 0.000000 5.943145 5.591633 7.248932 1.462810 3.710553 3.004873 4.614784 6.796095 2.576083 3.241978 3.700569 8.054791 5.355479 4.985234 2.562955 9.014917 0.000000 2.455294 2.972466 3.754033 5.755339 6.576945 7.964930 3.121360 1.102543 4.686495 3.570302 5.330677 2.219882 3.996614 5.047276 6.733774 2.880387 6.158262 0.000000 2.455791 3.758072 2.988544 6.407482 6.628688 8.452259 3.115426 1.102764 5.124210 4.151456 5.312915 2.217349 3.380116 4.565001 7.132816 2.862482 7.145828 1.821274 0.000000 2.890171 2.502689 4.329713 2.985084 4.566013 5.417013 2.173654 3.922252 2.222303 1.095628 3.516567 5.056644 3.476034 4.001162 4.270314 6.208647 3.145196 3.493198 4.470278 0.000000 2.980507 2.908844 3.645831 7.676724 8.654342 10.040456 4.651651 2.163218 6.580570 5.235048 7.315216 1.105984 5.589531 6.890850 8.785926 2.189249 7.897613 2.533888 3.111362 4.874865 0.000000 2.960691 3.671840 2.844759 8.155017 8.682440 10.412724 4.633000 2.161505 6.880167 5.625073 7.291261 1.106071 5.163266 6.542195 9.078067 2.189126 8.661789 3.110642 2.539118 5.587323 1.781671 0.000000 2.940904 4.448928 2.752307 5.280869 4.718366 6.949793 2.175019 3.692681 3.901415 3.472619 3.433143 4.883385 1.094901 2.189442 5.597767 5.916868 6.438800 4.219202 3.144370 4.345186 5.512586 4.745709 0.000000 5.032913 6.244661 5.186424 4.445027 2.860909 5.271303 3.436956 5.739791 3.467758 4.000761 2.179182 7.136713 2.189893 1.093389 4.103098 8.028446 5.877087 5.896977 5.169429 5.094273 7.718159 7.179572 2.547291 0.000000 5.024247 5.374352 5.320551 9.607652 10.303943 11.837908 6.508789 3.492010 8.476280 7.258484 8.991318 2.189205 7.119597 8.382111 10.581666 1.104595 9.939267 3.882545 3.868863 7.066111 2.523282 2.525130 6.814552 9.028023 0.000000 4.601650 5.422275 4.883564 8.839326 9.209295 10.904751 5.722038 2.806689 7.654912 6.604970 7.940931 2.205802 6.061997 7.221312 9.638574 1.105727 9.383134 3.261334 2.690782 6.663832 3.115841 2.552142 5.697199 7.744748 1.786184 0.000000 4.613858 4.935637 5.392027 8.395113 9.179249 10.544796 5.735132 2.806044 7.382761 6.272374 7.959869 2.206469 6.428072 7.537012 9.359359 1.105747 8.676792 2.710889 3.235723 6.074394 2.555418 3.116305 6.350827 8.245550 1.786314 1.789405 0.000000 6.638611 6.298293 8.031597 2.131795 4.141300 3.059883 5.328517 7.234539 3.292910 3.981578 4.299180 8.498897 6.039393 5.609015 2.927077 9.308933 1.106466 6.472796 7.566029 3.861758 8.355379 9.201633 7.124096 6.452734 10.250069 9.662119 8.853161 0.000000 6.635308 6.184771 7.837344 2.130119 4.123540 3.039188 5.330638 7.678894 3.293059 3.989556 4.288014 8.895773 6.024786 5.590091 2.910472 9.939513 1.106370 7.105957 8.050708 3.863796 8.683313 9.441907 7.094018 6.423777 10.833032 10.337113 9.643679 1.804905 0.000000 5.281285 4.710907 6.670366 2.100306 4.395815 4.067981 4.236401 6.143255 2.682373 2.831611 4.043866 7.289502 5.223186 5.149364 3.434324 8.283071 1.100554 5.490855 6.635295 2.393243 7.026906 7.922301 6.259443 6.147069 9.151301 8.750171 7.942623 1.784299 1.781397 0.000000 8.362348 8.668225 9.255367 3.328611 2.612921 1.016103 6.531254 9.142515 4.299247 5.689926 3.936626 10.626464 6.361728 5.163561 2.051264 11.481123 4.018631 8.683341 9.022877 6.290079 10.813956 11.072750 7.325941 5.362689 12.531598 11.500942 11.247248 4.038010 4.010768 5.073730 0.000000 8.067774 8.048928 9.168928 2.691277 3.330725 1.014649 6.394382 8.872563 4.027918 5.263396 4.277788 10.278549 6.607797 5.674098 2.106150 11.158307 2.728915 8.285867 8.961045 5.573622 10.297139 10.825888 7.669277 6.174607 12.164722 11.338900 10.829595 2.605083 2.578803 3.828810 1.756768 0.000000 0.9390357 0.1885760 0.1783427 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= 203 203 203 203 203 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 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= 9316 NPrTT= 46761 LenC2= 8069 LenP2D= 25642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.92D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1139.08382288056 -1139.09563718835 -0.011814307791 -1139.55703745423 -0.461400265882 -1139.58923836086 -0.032200906628 -1139.67938876083 -0.090150399964 -1139.68707613912 -0.007687378291 -1139.68783869937 -0.000762560253 -1139.68799069551 -0.000151996139 -1139.68801609684 -0.000025401336 -1139.68801343382 0.000002663028 -1139.68801349956 -0.000000065741 -1139.68801388441 -0.000000384849 -1139.68801398301 -0.000000098602 -1139.68801402981 -0.000000046802 -1139.68801403148 -0.000000001671 -1139.68801403161 -0.000000000127 -1139.68801403166 -0.000000000054 -1139.68801403166 0.000000000005 -1139.68801403 18 1.137431395380e+03 -5.401268410307e+03 1.761095429647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27375384e+00 2.17996889e+00 1.58928015e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 7 7 7 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 0.053098554 0.008589289 0.101855387 -0.004748440 0.143151535 -0.118256301 -0.079358495 -0.158484396 -0.045080286 -0.010868275 0.036763312 -0.012696753 0.019409773 -0.038063336 0.015017087 0.030247971 0.006441295 0.004595989 0.044721899 -0.001673317 0.013132410 -0.018450174 0.015617103 0.042257340 -0.026963926 0.012206104 -0.009460967 0.003603115 0.007273119 0.000083469 -0.011239861 -0.037115691 0.008066944 -0.004743508 -0.000565601 -0.006810919 0.001466826 -0.016135980 0.006625902 0.000646929 -0.003465706 0.001049621 0.010435898 0.011649676 -0.001385734 -0.001430120 0.001318145 0.004025933 0.006653894 -0.003093915 0.002235716 0.004013115 0.004191386 0.001833648 0.002286413 -0.004441926 0.003348303 -0.005555518 0.005938640 -0.004959562 0.000950583 0.003888801 -0.005806162 -0.001379049 -0.005949447 -0.003142328 -0.006160305 -0.002209574 -0.002721494 0.002721643 -0.004661193 0.001799768 -0.006319596 0.001542719 0.000155940 -0.000215407 -0.004130220 0.006350577 0.002342588 0.006203760 0.003754097 0.002250757 0.010590243 0.003246332 0.004121630 0.007574041 -0.007044098 -0.004001018 0.001792489 -0.001641076 -0.003492688 -0.005749592 0.000828909 -0.004045210 0.001008235 -0.001257693 0.158484396 0.031387054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.76891175545 -1139.76894933953 -0.000037584074 -1139.76894300513 0.000006334398 -1139.76895035264 -0.000007347515 -1139.76895050388 -0.000000151238 -1139.76895053640 -0.000000032514 -1139.76895054276 -0.000000006367 -1139.76895054364 -0.000000000876 -1139.76895054371 -0.000000000076 -1139.76895054375 -0.000000000031 -1139.76895054 10 1.135183043607e+03 -5.298041710514e+03 1.711292817508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74103 1.22738 0.97777 1.00532 1.12665 0.64011 1.79762 1.79634 1.79755 0.20949 0.20805 0.20954 0.70372 0.70337 0.70150 0.52142 0.28219 0.47340 1.13285 0.85895 0.97528 1.01816 1.23697 0.90909 1.11681 0.51662 0.35230 0.45494 1.13287 0.85894 0.97647 1.02119 1.16563 0.90117 1.19221 0.47407 0.34409 0.49197 1.15912 0.83110 0.81991 0.70542 0.96923 0.98579 1.14840 0.12332 0.11716 0.38368 1.15975 0.83034 0.88124 0.76480 0.95158 1.01086 0.96408 0.04607 0.16300 0.31500 1.15899 0.83145 0.81411 0.72840 0.95952 1.01741 1.19359 0.20196 0.21611 0.50222 1.17442 0.81391 0.74376 0.58570 0.79104 0.92675 0.85939 -0.06106 -0.00654 0.21780 1.17444 0.81404 0.73188 0.73752 0.88352 0.94421 0.78040 0.11602 0.23868 0.12490 1.17431 0.81395 0.76007 0.30156 0.86957 0.87198 0.85920 -0.13228 -0.07329 0.16628 1.17429 0.81405 0.74288 0.55457 0.89128 0.93660 0.81618 0.02395 0.23974 0.22723 1.17436 0.81395 0.76470 0.40503 0.86458 0.90962 0.81839 -0.03796 0.06043 0.20452 1.17426 0.81432 0.72379 0.61332 0.82857 0.94508 0.89539 0.04259 0.17408 0.10668 1.17436 0.81410 0.75045 0.54043 0.92775 0.90356 0.78729 0.10449 0.06376 0.19947 1.17436 0.81409 0.75084 0.54918 0.89933 0.92621 0.79281 -0.00203 0.17481 0.22794 1.17439 0.81425 0.78158 0.19506 0.83932 0.86912 0.83395 0.01661 0.16422 0.18697 1.17426 0.81438 0.72499 0.68830 0.90649 0.91873 0.87477 0.20374 0.21317 0.15220 1.17421 0.81442 0.73139 0.72641 0.97369 0.78785 0.94069 0.23215 0.09486 0.18720 0.50639 0.23849 0.50641 0.23597 0.50393 0.20075 0.50915 0.25171 0.50848 0.24975 0.50858 0.21398 0.51158 0.23250 0.50966 0.25964 0.51023 0.27599 0.51039 0.27782 0.50941 0.24828 0.50919 0.24590 0.50938 0.22956 0.48518 0.16799 0.49226 0.17365 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 O O N N N 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 0.877559 -0.571976 -0.558591 -0.243133 -0.086715 -0.623763 -0.045168 -0.545607 0.388645 -0.420779 0.022379 -0.318075 -0.265663 -0.307558 0.124537 -0.671031 -0.662873 0.255114 0.257627 0.295324 0.239143 0.241769 0.277446 0.255914 0.230701 0.213780 0.211791 0.242315 0.244914 0.261055 0.346830 0.334089 0.00000 2.28814607e+00 1.92153255e+00 1.61917871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8159 4.8840 4.1155 8.6381 -82.2113 -104.5077 -118.8940 13.6170 -18.9521 -2.0753 19.6597 -2.6367 -17.0230 13.6170 -18.9521 -2.0753 228.0485 -11.1433 13.5219 62.4432 84.5683 50.1783 40.7076 -6.8839 11.9912 -2.4236 -5201.5495 -955.5428 -662.5536 200.4478 -43.2903 66.1329 5.6968 2.6761 37.0377 -1243.8095 -1284.1796 -291.8597 -12.0705 -36.6003 12.3443 0 -1139.7689505 8.011E-9 5.542E-5 14.616499,-1.9602938,-12.6562052,10.1239326,-14.0904572,-1.5429564 C01 [X(C11H15N3O2S1)] 2.2881461 1.9215325 1.6191787 @ -0.000209122 -0.000130152 0.000027253 -0.000006507 -0.000040609 0.000007821 0.000090628 0.000217580 0.000018751 0.000072476 0.000066052 -0.000026703 -0.000009380 -0.000007966 0.000062462 0.000131541 0.000095279 0.000011197 0.000019559 -0.000068772 0.000067101 0.000093559 -0.000040352 -0.000060324 -0.000177636 -0.000032856 0.000061221 0.000130317 0.000039323 -0.000016364 -0.000015101 -0.000048262 -0.000066100 -0.000085204 0.000004138 0.000036965 0.000006700 -0.000004694 0.000005625 0.000004015 0.000046771 -0.000049357 0.000001081 0.000059712 -0.000072490 0.000030839 -0.000005552 -0.000046205 -0.000012596 -0.000092908 0.000038324 -0.000004576 -0.000003911 -0.000014115 0.000013505 0.000019814 0.000001279 -0.000023812 -0.000019216 0.000001551 0.000010354 -0.000011805 0.000010140 0.000017503 0.000020777 0.000021505 -0.000012250 0.000018529 0.000004136 0.000000463 0.000007403 0.000007779 0.000011786 0.000004046 0.000023988 0.000000734 0.000012678 -0.000011610 -0.000003283 -0.000006644 -0.000008429 -0.000007253 -0.000014348 -0.000003782 0.000003104 -0.000005308 0.000002165 0.000013172 0.000000260 -0.000012714 -0.000045821 -0.000051880 0.000006175 -0.000038794 -0.000027130 -0.000027247 238.20159999999987 AuxInfo=1/0/N:16,17,12,13,14,8,10,7,11,9,15,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:32SO1O1NN2NC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4;s7s9;s5s9;s8;s7;s11s13;s4s5s6;s12;s4;s8;s8;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000134029 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20159999999987 0 1 AuxInfo=1/0/N:16,17,12,13,14,8,10,7,11,9,15,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:32SO1O1NN2NC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4;s7s9;s5s9;s8;s7;s11s13;s4s5s6;s12;s4;s8;s8;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23997.inp" -scrdir="/scratch/" chk=000134029-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 000134029 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 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 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| 0.000284 0.000065 0.171862 0.030533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.500701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.7968866071 208 480 208 67 67 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 0 238.20159999999987 AuxInfo=1/0/N:16,17,12,13,14,8,10,7,11,9,15,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:32SO1O1NN2NC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4;s7s9;s5s9;s8;s7;s11s13;s4s5s6;s12;s4;s8;s8;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644044 0.000000 1.639933 2.869361 0.000000 5.377316 5.430131 6.526882 0.000000 6.044971 6.655163 6.793020 2.308067 0.000000 7.667750 7.845007 8.665208 2.432029 2.410652 0.000000 1.884306 2.841718 2.872047 3.747138 4.163079 5.895625 0.000000 1.945108 2.879422 2.872688 6.258470 6.853291 8.471645 3.043200 0.000000 4.097883 4.419973 5.176385 1.411553 2.343923 3.570026 2.366499 5.039573 0.000000 2.809090 3.029627 4.069062 2.572255 3.675447 4.917709 1.407414 3.869285 1.402550 0.000000 4.655965 5.374752 5.402452 2.267315 1.407638 3.518365 2.771941 5.516759 1.443206 2.497370 0.000000 2.835135 3.349636 3.311117 7.646776 8.347869 9.925059 4.389473 1.529230 6.454695 5.191840 6.993594 0.000000 2.843112 4.122748 3.187006 4.187726 3.782932 5.922698 1.412482 3.738170 2.808382 2.501933 2.428601 5.097146 0.000000 4.163607 5.256908 4.565349 3.610447 2.550885 4.869203 2.434258 4.975013 2.473841 2.907509 1.413701 6.408744 1.412400 0.000000 6.335744 6.624394 7.306450 1.406407 1.349991 1.375399 4.536093 7.170522 2.252144 3.638810 2.179578 8.630916 4.557435 3.568589 0.000000 4.258181 4.769842 4.724986 8.621732 9.258380 10.807044 5.576365 2.533328 7.487571 6.324281 7.965863 1.547369 6.161735 7.377007 9.553487 0.000000 5.943145 5.591633 7.248932 1.462810 3.710553 3.004873 4.614783 6.796095 2.576083 3.241978 3.700569 8.054791 5.355479 4.985234 2.562955 9.014918 0.000000 2.455294 2.972466 3.754034 5.755340 6.576945 7.964929 3.121361 1.102543 4.686495 3.570301 5.330677 2.219882 3.996614 5.047276 6.733774 2.880388 6.158262 0.000000 2.455791 3.758072 2.988545 6.407482 6.628688 8.452258 3.115427 1.102764 5.124210 4.151455 5.312915 2.217348 3.380116 4.565001 7.132816 2.862482 7.145828 1.821274 0.000000 2.890171 2.502689 4.329713 2.985085 4.566013 5.417013 2.173653 3.922252 2.222304 1.095628 3.516567 5.056643 3.476033 4.001162 4.270314 6.208647 3.145196 3.493197 4.470278 0.000000 2.980506 2.908843 3.645831 7.676724 8.654342 10.040455 4.651650 2.163218 6.580570 5.235047 7.315215 1.105983 5.589531 6.890850 8.785925 2.189249 7.897613 2.533887 3.111362 4.874864 0.000000 2.960691 3.671840 2.844760 8.155017 8.682440 10.412723 4.633000 2.161505 6.880166 5.625073 7.291260 1.106070 5.163266 6.542195 9.078067 2.189125 8.661789 3.110642 2.539118 5.587322 1.781671 0.000000 2.940905 4.448928 2.752308 5.280869 4.718366 6.949792 2.175019 3.692681 3.901415 3.472618 3.433143 4.883385 1.094901 2.189442 5.597767 5.916868 6.438800 4.219202 3.144371 4.345186 5.512586 4.745709 0.000000 5.032913 6.244661 5.186424 4.445026 2.860908 5.271302 3.436956 5.739792 3.467757 4.000761 2.179181 7.136713 2.189893 1.093389 4.103097 8.028446 5.877086 5.896977 5.169430 5.094273 7.718159 7.179572 2.547291 0.000000 5.024246 5.374352 5.320552 9.607652 10.303943 11.837907 6.508789 3.492010 8.476280 7.258483 8.991318 2.189205 7.119596 8.382111 10.581665 1.104595 9.939266 3.882544 3.868863 7.066110 2.523282 2.525130 6.814552 9.028023 0.000000 4.601650 5.422275 4.883565 8.839327 9.209295 10.904751 5.722039 2.806689 7.654912 6.604970 7.940931 2.205803 6.061997 7.221313 9.638575 1.105727 9.383134 3.261335 2.690782 6.663832 3.115842 2.552142 5.697199 7.744749 1.786184 0.000000 4.613858 4.935637 5.392027 8.395113 9.179249 10.544795 5.735132 2.806044 7.382761 6.272373 7.959868 2.206469 6.428071 7.537012 9.359359 1.105748 8.676792 2.710889 3.235723 6.074394 2.555418 3.116305 6.350827 8.245551 1.786314 1.789406 0.000000 6.638611 6.298293 8.031597 2.131795 4.141300 3.059883 5.328517 7.234538 3.292910 3.981578 4.299181 8.498896 6.039393 5.609014 2.927077 9.308933 1.106467 6.472796 7.566029 3.861758 8.355378 9.201633 7.124095 6.452733 10.250069 9.662120 8.853160 0.000000 6.635308 6.184771 7.837344 2.130119 4.123540 3.039188 5.330638 7.678895 3.293059 3.989556 4.288015 8.895773 6.024786 5.590092 2.910472 9.939514 1.106370 7.105957 8.050708 3.863797 8.683313 9.441907 7.094018 6.423777 10.833032 10.337114 9.643679 1.804905 0.000000 5.281285 4.710907 6.670366 2.100307 4.395815 4.067981 4.236401 6.143255 2.682373 2.831611 4.043866 7.289501 5.223186 5.149364 3.434324 8.283071 1.100555 5.490855 6.635294 2.393244 7.026905 7.922300 6.259443 6.147069 9.151301 8.750172 7.942623 1.784300 1.781397 0.000000 8.362348 8.668225 9.255367 3.328610 2.612920 1.016103 6.531253 9.142515 4.299246 5.689926 3.936627 10.626464 6.361728 5.163560 2.051263 11.481123 4.018631 8.683341 9.022876 6.290079 10.813955 11.072750 7.325940 5.362688 12.531598 11.500942 11.247248 4.038009 4.010768 5.073729 0.000000 8.067775 8.048929 9.168929 2.691277 3.330725 1.014650 6.394382 8.872563 4.027918 5.263397 4.277789 10.278549 6.607798 5.674098 2.106150 11.158308 2.728915 8.285868 8.961045 5.573622 10.297139 10.825888 7.669277 6.174606 12.164722 11.338901 10.829594 2.605083 2.578803 3.828810 1.756768 0.000000 C11H15N3O2S 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 0 238.20159999999987 AuxInfo=1/0/N:16,17,12,13,14,8,10,7,11,9,15,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:32SO1O1NN2NC3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4;s7s9;s5s9;s8;s7;s11s13;s4s5s6;s12;s4;s8;s8;s10;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9390357 0.1885760 0.1783427 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= 9316 NPrTT= 46761 LenC2= 8069 LenP2D= 25642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.92D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1139.12607765223 -1138.74686625880 0.379211393427 -1139.40164833762 -0.654782078822 -1138.93993931508 0.461709022547 -1139.68950711932 -0.749567804243 -1139.68492574481 0.004581374506 -1139.74774484033 -0.062819095520 -1139.76799831645 -0.020253476114 -1139.76842536656 -0.000427050109 -1139.76875083454 -0.000325467987 -1139.76876942163 -0.000018587089 -1139.76877217462 -0.000002752992 -1139.76891377474 -0.000141600117 -1139.76891341328 0.000000361460 -1139.76891396083 -0.000000547553 -1139.76891404813 -0.000000087298 -1139.76891415331 -0.000000105177 -1139.76891415791 -0.000000004600 -1139.76891415801 -0.000000000099 -1139.76891415811 -0.000000000099 -1139.76891415809 0.000000000020 -1139.76891416 21 1.135183127240e+03 -5.298041899877e+03 1.711292971873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811831. 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= 21736 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= 9.54D-15 1.01D-09 XBig12= 5.52D+02 1.61D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 2.13D+02 2.95D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 7.86D-01 1.00D-01. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 3.22D-04 1.82D-03. 71 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 6.14D-08 4.10D-05. 11 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 8.86D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 3.00D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.380 11.167 164.105 -9.016 5.518 110.265 454.538 44.368 389.170 -41.494 21.011 201.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1884S Fri Jul 7 17:14:32 2017 -88.26916 -18.74024 -18.74017 -14.07222 -14.04214 -13.98993 -10.01813 -9.96685 -9.95855 -9.94367 -9.94194 -9.94158 -9.92942 -9.91959 -9.91460 -9.90776 -9.89491 -7.86150 -5.88138 -5.87958 -5.87837 -0.96148 -0.94235 -0.86009 -0.85144 -0.83360 -0.78587 -0.73564 -0.70286 -0.69553 -0.67345 -0.65423 -0.60642 -0.58682 -0.55918 -0.54263 -0.53649 -0.50810 -0.49197 -0.47722 -0.45005 -0.44851 -0.43696 -0.42987 -0.41484 -0.41219 -0.40699 -0.38724 -0.38676 -0.38000 -0.37657 -0.35725 -0.35476 -0.33996 -0.33215 -0.32800 -0.31518 -0.30021 -0.28290 -0.27118 -0.23048 -0.22840 -0.21960 -0.21524 -0.21240 -0.21193 -0.19347 -0.06209 -0.05226 -0.03923 0.00200 0.00908 0.01695 0.02300 0.02832 0.05790 0.08068 0.08580 0.08655 0.09239 0.09796 0.10533 0.11747 0.12251 0.13557 0.14772 0.14816 0.15890 0.16080 0.16746 0.17038 0.17674 0.18184 0.19173 0.19668 0.20822 0.21148 0.22208 0.22781 0.23904 0.24776 0.25747 0.26714 0.26862 0.27308 0.28697 0.28982 0.30134 0.30355 0.30995 0.31726 0.32277 0.33098 0.34193 0.35372 0.35738 0.36688 0.37156 0.37483 0.38718 0.39910 0.39973 0.41424 0.42360 0.43037 0.43242 0.43781 0.45103 0.45547 0.48646 0.48895 0.50991 0.51601 0.52517 0.54747 0.57443 0.59268 0.60898 0.61135 0.61664 0.63366 0.65463 0.65717 0.68414 0.69367 0.71414 0.73698 0.75305 0.76774 0.78582 0.80246 0.82596 0.84521 0.85622 0.87895 0.88115 0.89924 0.91080 0.92024 0.92610 0.94842 0.97081 0.98338 0.99178 1.00634 1.02191 1.03070 1.03932 1.05813 1.06168 1.08071 1.08897 1.09942 1.12188 1.16266 1.17331 1.18054 1.19659 1.21104 1.29844 1.34471 1.36846 1.41090 1.42694 1.46129 1.49326 1.53555 5.09532 5.17649 5.20971 7.42939 22.28806 22.44822 22.48926 22.50646 22.56291 22.57995 22.59659 22.64431 22.64554 22.70208 22.77278 31.44244 31.49696 31.56525 41.44582 41.46427 191.67900 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 O O N N N 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 0.877529 -0.571945 -0.558615 -0.243272 -0.086746 -0.623760 -0.045098 -0.545540 0.388889 -0.420940 0.022354 -0.317958 -0.265658 -0.307622 0.124528 -0.671027 -0.662856 0.255080 0.257602 0.295388 0.239104 0.241736 0.277433 0.255924 0.230696 0.213764 0.211784 0.242309 0.244906 0.261071 0.346838 0.334102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C C C C C C C C 0.877529 -0.571945 -0.558615 -0.243272 -0.086746 0.057180 -0.045098 -0.032857 0.388889 -0.125552 0.022354 0.162882 0.011775 -0.051698 0.124528 -0.014783 0.085429 0.00000 -2.28695755e+00 -1.62918521e+00 1.91437222e+00 2.72380084e+02 1.11667994e+01 1.64104582e+02 -9.01566969e+00 5.51776708e+00 1.10264600e+02 -13.6889 -8.3468 0.0007 0.0014 0.0020 4.0514 10.3104 20.5856 41.1300 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 -4.0602 18.6207 41.1274 46.0235 65.9390 97.4063 109.0600 122.6976 173.0825 192.8642 216.4909 225.1977 232.2718 240.2857 249.2755 256.5211 278.8643 300.3503 348.2740 361.2191 390.2953 435.1428 470.4197 472.2789 529.5328 552.9941 581.0219 602.5799 619.3348 676.8837 691.4313 738.6074 757.4020 763.8823 788.3396 828.5581 838.7003 853.1265 885.0559 900.7789 904.6224 915.6654 954.1352 1032.5089 1035.8657 1042.5051 1054.9884 1087.2594 1105.8433 1121.3455 1125.8506 1186.6119 1211.5198 1225.0257 1241.9419 1268.6790 1292.3431 1308.0226 1336.2483 1381.7147 1385.5190 1406.4819 1407.8577 1440.5046 1456.4900 1473.0371 1475.5734 1477.1452 1478.0653 1488.2607 1489.4154 1557.0271 1588.6645 1616.5186 1647.1494 2974.8978 2979.5385 3003.9563 3036.0492 3051.6881 3054.5562 3081.6608 3083.3916 3113.9291 3128.3657 3141.4746 3150.4866 3176.1313 3575.0059 3720.8500 1.0745 3.4336 3.5632 2.8745 2.2372 4.7908 5.2369 3.0045 5.3924 6.3884 2.6588 1.3197 2.3686 2.5567 3.3009 3.7185 2.9746 4.0886 5.5074 5.2023 6.1428 2.8317 6.6919 1.2988 5.8811 3.6457 4.3826 5.2715 5.0024 7.0163 9.9770 5.9696 1.1040 3.7104 14.6599 1.5409 1.4357 4.8226 1.4571 1.8388 3.2314 3.7375 1.3529 2.0167 1.9443 2.8414 1.3151 3.4800 2.2107 1.3075 1.3222 2.1105 1.4235 1.2290 2.1714 2.1742 1.1066 4.4727 1.3748 3.2889 1.1889 1.1536 2.2990 3.4314 2.1136 1.9150 1.0423 1.0420 1.0402 1.0910 1.5289 2.6521 3.4944 3.6252 2.9671 1.0367 1.0352 1.0597 1.0554 1.1025 1.1016 1.1022 1.0995 1.0968 1.1103 1.0925 1.0889 1.0963 1.0452 1.1048 0.0000 0.0007 0.0036 0.0036 0.0057 0.0268 0.0367 0.0267 0.0952 0.1400 0.0734 0.0394 0.0753 0.0870 0.1208 0.1442 0.1363 0.2173 0.3936 0.3999 0.5513 0.3159 0.8725 0.1707 0.9716 0.6568 0.8717 1.1278 1.1305 1.8940 2.8103 1.9188 0.3731 1.2756 5.3680 0.6233 0.5950 2.0680 0.6725 0.8791 1.5580 1.8463 0.7257 1.2667 1.2292 1.8195 0.8624 2.4238 1.5928 0.9687 0.9874 1.7508 1.2310 1.0866 1.9733 2.0618 1.0890 4.5087 1.4464 3.6994 1.3447 1.3446 2.6847 4.1951 2.6417 2.4482 1.3371 1.3396 1.3389 1.4237 1.9984 3.7881 5.1962 5.5815 4.7429 5.4058 5.4148 5.6338 5.7316 6.0494 6.0559 6.1669 6.1586 6.2659 6.4021 6.3523 6.3681 6.5162 7.8703 9.0116 3.3858 3.2335 1.1239 1.3542 1.4772 0.3982 2.2979 0.9235 22.3824 0.4876 25.9527 10.3881 19.7229 60.7919 1.6783 0.3904 4.2737 26.5666 3.5132 1.7698 41.1665 4.2088 143.1852 138.2581 14.1284 3.9072 0.9232 8.0127 32.4567 18.6883 7.8703 2.8483 5.1200 3.3539 80.7564 35.2221 14.6598 5.8170 20.3442 6.8023 14.8118 41.1025 0.6967 8.4475 37.8012 25.6699 11.8874 4.8940 43.8081 0.4112 37.6380 10.1337 0.0169 3.7629 12.8499 83.7784 0.9730 29.9062 8.0585 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