Gaussian 09 GINC-KIMIK2121 CBGUSER 000031560 EM64L-G09RevD.01 1-May-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 176.21829999999994 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:29SSNNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s1;s2;s3s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18139.inp" -scrdir="/scratch/" chk=000031560.chk nprocshared=8 mem=21GB #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 000031560 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 32 32 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 5 8 5 9 10 26 27 11 28 29 6 7 12 13 14 15 16 17 10 18 19 11 20 21 22 23 24 25 1.8674 1.8111 1.8674 1.8112 1.4599 1.0194 1.0191 1.4599 1.0195 1.0195 1.5311 1.531 1.0962 1.0947 1.0946 1.0947 1.0949 1.0963 1.5236 1.0937 1.0935 1.5235 1.0935 1.0935 1.0958 1.0961 1.0958 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 26 11 11 28 1 1 1 2 2 6 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 10 10 18 2 2 2 11 11 20 3 3 3 8 8 22 4 4 4 9 9 24 1 2 3 3 3 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 8 9 26 27 27 28 29 29 2 6 7 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 102.3157 102.3106 109.6844 109.3367 106.2596 109.6471 109.6496 105.9236 104.9395 109.4628 110.5804 110.5735 109.4696 111.6118 112.1904 111.7881 111.9914 107.7183 107.9313 104.8367 111.9439 111.727 112.1287 105.2152 107.8338 107.6306 110.3416 109.5625 109.7424 109.4336 108.9158 108.8189 110.343 109.5536 109.6317 109.1326 109.3352 108.8192 109.8485 108.5661 108.8657 110.6937 110.8213 107.9815 109.8548 108.6071 108.6096 110.9844 110.9947 107.7099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 5 5 5 26 26 26 27 27 27 28 28 28 29 29 29 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 6 7 10 18 19 1 6 7 11 20 21 8 22 23 8 22 23 9 24 25 9 24 25 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 -178.6921 -60.0044 63.3599 -179.9977 -59.4456 59.977 177.9423 60.0059 -63.3585 -179.9992 -59.8246 59.5256 -60.9131 177.9181 60.6009 -177.0606 61.7706 -55.5466 57.9471 -63.6081 179.5167 -57.9528 -179.5081 63.6167 -57.0488 -178.1812 64.5068 58.0824 -63.05 179.638 -179.8018 59.0658 -58.2461 179.3987 -62.8826 58.0487 64.2595 -178.0217 -57.0904 -58.4894 59.2293 -179.8393 -179.9802 -60.0985 59.6839 59.3905 179.2722 -60.9454 -59.4582 60.4235 -179.794 -179.9869 -59.865 59.8815 59.5856 179.7075 -60.5461 -59.334 60.7879 -179.4656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 6105 NPrTT= 28724 LenC2= 5471 LenP2D= 17021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.43D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00249 0.00306 0.00309 0.00371 0.00448 0.00469 0.00584 0.00753 0.00899 0.01819 0.02445 0.04234 0.04505 0.04564 0.05145 0.05232 0.05308 0.05487 0.05526 0.05582 0.05669 0.05684 0.05760 0.05819 0.06133 0.09032 0.09633 0.10038 0.10893 0.10966 0.12626 0.13080 0.13568 0.13616 0.15872 0.15934 0.15969 0.16000 0.16009 0.16039 0.16041 0.16151 0.16216 0.16501 0.17099 0.19071 0.19548 0.21557 0.21940 0.22018 0.22305 0.22812 0.22959 0.25264 0.25358 0.29214 0.29382 0.29906 0.30204 0.31675 0.34070 0.34114 0.34141 0.34153 0.34188 0.34212 0.34278 0.34291 0.34332 0.34404 0.34421 0.34445 0.34607 0.35633 0.36642 0.40307 0.44076 0.44450 0.44464 0.47573 RFO step: Lambda=-3.15394299D-08. 1 2 0.00097629 0.00000066 0.00000053 0.00000013 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 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 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 3.64110 3.59424 3.64474 3.59957 2.78739 1.93376 1.93174 2.78131 1.93394 1.93389 2.90298 2.90304 2.08275 2.09153 2.09142 2.09185 2.09114 2.08275 2.91292 2.08591 2.08328 2.93288 2.08660 2.08945 2.08825 2.10778 2.08893 2.08983 1.76362 1.77077 2.00590 2.01173 1.96779 2.01063 2.01137 1.96791 1.75053 1.91838 1.94402 1.94385 1.91777 1.97685 1.93250 1.93901 1.92245 1.90248 1.89106 1.87477 1.92235 1.93899 1.93287 1.87440 1.89092 1.90272 1.89048 1.90103 1.91602 1.93314 1.91079 1.91221 1.89989 1.90408 1.89829 1.92817 1.92138 1.91164 1.90986 1.89244 1.98985 1.89913 1.90582 1.86454 1.98533 1.89926 1.89482 1.90804 1.91087 1.86143 2.90383 -1.33076 0.87485 2.91900 -1.26031 0.83341 2.90197 0.87236 -1.33268 2.95573 -1.22217 0.86211 -1.28618 2.92790 0.85358 2.66358 0.59447 -1.47985 1.16371 -0.96792 -2.98746 -1.17472 2.97683 0.95729 -1.01549 -3.13213 1.07586 0.90860 -1.20805 2.99994 3.08076 0.96411 -1.11109 3.00269 -1.20583 0.91136 1.07886 -3.12967 -1.01247 -1.10740 0.96726 3.08446 3.10028 -1.11797 0.91119 1.01649 3.08143 -1.17259 -1.09404 0.97090 3.00006 3.12092 -1.03549 0.99779 1.03052 -3.12589 -1.09261 -1.08303 1.04375 3.07703 -0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00016 0.00001 0.00021 -0.00006 -0.00006 -0.00006 0.00004 -0.00002 -0.00002 -0.00007 -0.00008 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00008 -0.00004 0.00000 -0.00011 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00009 0.00005 0.00030 0.00029 0.00023 0.00015 0.00019 0.00010 0.00004 -0.00003 -0.00004 -0.00006 -0.00001 0.00008 0.00002 0.00005 0.00013 -0.00008 -0.00002 -0.00010 0.00008 0.00009 0.00003 -0.00010 -0.00003 -0.00008 -0.00001 -0.00003 -0.00006 0.00006 0.00002 0.00002 0.00001 -0.00006 -0.00007 0.00011 -0.00002 0.00002 0.00007 0.00004 -0.00010 -0.00002 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00009 0.00000 0.00053 0.00047 0.00053 -0.00101 -0.00097 -0.00099 -0.00012 -0.00009 -0.00015 0.00015 0.00025 0.00020 -0.00046 -0.00050 -0.00043 -0.00148 -0.00152 -0.00145 0.00027 0.00030 0.00033 -0.00027 -0.00023 -0.00020 0.00055 0.00060 0.00062 0.00055 0.00061 0.00062 0.00056 0.00061 0.00063 0.00083 0.00082 0.00079 0.00080 0.00079 0.00076 0.00082 0.00081 0.00079 0.00014 0.00021 0.00019 0.00015 0.00023 0.00020 0.00006 0.00014 0.00011 -0.00001 -0.00006 0.00000 -0.00001 -0.00006 -0.00001 -0.00009 -0.00014 -0.00009 -0.00016 -0.00006 -0.00015 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00006 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00020 0.00024 0.00018 0.00009 0.00007 0.00012 0.00005 0.00011 -0.00005 -0.00004 0.00005 -0.00009 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00007 0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00009 0.00002 0.00000 0.00001 -0.00003 -0.00009 0.00004 -0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00014 0.00006 -0.00011 0.00002 -0.00002 -0.00010 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00003 0.00070 0.00072 0.00064 0.00144 0.00151 0.00142 0.00047 0.00033 0.00045 -0.00021 -0.00022 -0.00026 -0.00033 -0.00047 -0.00032 -0.00110 -0.00124 -0.00109 0.00026 0.00025 0.00029 -0.00010 -0.00011 -0.00007 -0.00036 -0.00036 -0.00030 -0.00026 -0.00026 -0.00020 -0.00031 -0.00031 -0.00024 0.00025 0.00025 0.00019 0.00020 0.00019 0.00014 0.00029 0.00029 0.00023 -0.00022 -0.00006 -0.00017 -0.00031 -0.00015 -0.00026 -0.00018 -0.00002 -0.00013 0.00008 0.00006 0.00006 0.00008 0.00006 0.00006 0.00009 0.00007 0.00007 -0.00015 0.00010 -0.00014 0.00017 -0.00012 -0.00010 -0.00010 -0.00002 -0.00005 -0.00005 -0.00006 -0.00005 0.00001 0.00002 0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00011 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00011 0.00007 0.00050 0.00053 0.00042 0.00023 0.00026 0.00023 0.00009 0.00008 -0.00009 -0.00011 0.00004 -0.00001 0.00002 0.00006 0.00015 -0.00008 0.00002 -0.00017 0.00011 0.00009 0.00002 -0.00011 0.00000 -0.00012 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00005 -0.00006 -0.00010 0.00008 0.00001 0.00002 0.00022 0.00010 -0.00020 0.00000 0.00002 -0.00013 -0.00008 -0.00004 -0.00002 0.00004 0.00013 -0.00003 0.00123 0.00119 0.00117 0.00042 0.00055 0.00043 0.00035 0.00025 0.00031 -0.00006 0.00002 -0.00005 -0.00080 -0.00098 -0.00076 -0.00257 -0.00275 -0.00253 0.00053 0.00056 0.00063 -0.00037 -0.00034 -0.00027 0.00019 0.00024 0.00032 0.00029 0.00034 0.00042 0.00025 0.00030 0.00038 0.00108 0.00107 0.00099 0.00099 0.00098 0.00090 0.00111 0.00110 0.00102 -0.00009 0.00016 0.00001 -0.00016 0.00008 -0.00007 -0.00012 0.00012 -0.00002 0.00008 0.00001 0.00006 0.00008 0.00000 0.00006 0.00000 -0.00007 -0.00002 3.64096 3.59434 3.64460 3.59974 2.78727 1.93366 1.93163 2.78130 1.93389 1.93385 2.90293 2.90299 2.08277 2.09156 2.09145 2.09189 2.09116 2.08276 2.91291 2.08589 2.08329 2.93277 2.08659 2.08944 2.08824 2.10775 2.08893 2.08983 1.76373 1.77084 2.00639 2.01226 1.96821 2.01086 2.01163 1.96813 1.75063 1.91846 1.94393 1.94375 1.91781 1.97684 1.93251 1.93907 1.92259 1.90240 1.89108 1.87460 1.92246 1.93908 1.93290 1.87429 1.89092 1.90259 1.89055 1.90102 1.91596 1.93321 1.91078 1.91215 1.89995 1.90401 1.89819 1.92824 1.92139 1.91166 1.91007 1.89254 1.98964 1.89913 1.90584 1.86441 1.98525 1.89923 1.89481 1.90808 1.91100 1.86140 2.90506 -1.32958 0.87602 2.91942 -1.25976 0.83383 2.90232 0.87260 -1.33237 2.95566 -1.22215 0.86206 -1.28698 2.92692 0.85282 2.66100 0.59172 -1.48238 1.16424 -0.96736 -2.98683 -1.17509 2.97649 0.95702 -1.01530 -3.13189 1.07618 0.90888 -1.20771 3.00036 3.08100 0.96441 -1.11071 3.00377 -1.20476 0.91235 1.07985 -3.12868 -1.01157 -1.10628 0.96836 3.08548 3.10019 -1.11781 0.91120 1.01633 3.08151 -1.17266 -1.09416 0.97102 3.00004 3.12100 -1.03549 0.99785 1.03060 -3.12589 -1.09255 -1.08303 1.04368 3.07701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.003838 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.537796e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 5 8 5 9 10 26 27 11 28 29 6 7 12 13 14 15 16 17 10 18 19 11 20 21 22 23 24 25 1.9268 1.902 1.9287 1.9048 1.475 1.0233 1.0222 1.4718 1.0234 1.0234 1.5362 1.5362 1.1021 1.1068 1.1067 1.107 1.1066 1.1021 1.5415 1.1038 1.1024 1.552 1.1042 1.1057 1.1051 1.1154 1.1054 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 10 26 11 11 28 1 1 1 2 2 6 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 10 10 18 2 2 2 11 11 20 3 3 3 8 8 22 4 4 4 9 9 24 1 2 3 3 3 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 8 9 26 27 27 28 29 29 2 6 7 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 101.048 101.4574 114.9294 115.2636 112.7462 115.2005 115.2433 112.7529 100.2982 109.915 111.3839 111.3747 109.8803 113.2649 110.7239 111.0971 110.148 109.0041 108.3498 107.4164 110.1423 111.0959 110.7454 107.3953 108.3415 109.0178 108.3164 108.9211 109.7798 110.7609 109.4805 109.5616 108.8557 109.0956 108.764 110.4758 110.0872 109.5291 109.4266 108.4289 114.0099 108.8124 109.1954 106.83 113.7512 108.8197 108.5654 109.3227 109.4848 106.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 9 5 5 5 26 26 26 27 27 27 28 28 28 29 29 29 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 6 7 10 18 19 1 6 7 11 20 21 8 22 23 8 22 23 9 24 25 9 24 25 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 166.3773 -76.2471 50.1251 167.2462 -72.2105 47.7506 166.2708 49.9825 -76.3567 169.3506 -70.0253 49.3955 -73.6928 167.7562 48.9063 152.6118 34.0609 -84.789 66.6757 -55.4578 -171.1687 -67.3067 170.5598 54.8489 -58.183 -179.458 61.642 52.0587 -69.2163 171.8837 176.5143 55.2393 -63.6607 172.0416 -69.0891 52.2171 61.8141 -179.3166 -58.0105 -63.4491 55.4202 176.7263 177.6328 -64.055 52.2074 58.2409 176.5531 -67.1845 -62.6836 55.6286 171.891 178.8155 -59.3294 57.1692 59.0445 -179.1003 -62.6018 -62.0528 59.8023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.21829999999994 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:29SSNNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s1;s2;s3s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961817 0.000000 4.055815 6.916287 0.000000 6.915976 4.055912 10.595903 0.000000 1.867358 1.867443 5.303857 5.303913 0.000000 2.781501 2.800234 5.449264 5.473362 1.531140 0.000000 2.800174 2.781589 5.519339 5.495776 1.531010 2.532823 0.000000 1.811111 4.500085 2.441952 8.165233 2.865291 3.209311 3.271899 0.000000 4.499842 1.811249 8.165263 2.441937 2.865363 3.231654 3.250161 5.729401 0.000000 2.742230 5.687260 1.459923 9.536099 4.252528 4.626684 4.682918 1.523580 7.095098 0.000000 5.687064 2.742315 9.536257 1.459861 4.252561 4.651427 4.658500 7.095180 1.523508 8.381300 0.000000 2.962666 2.996292 5.668256 5.714396 2.194063 1.096206 3.498733 3.555152 3.595243 4.773156 4.820384 0.000000 3.776616 3.034210 6.407560 4.780457 2.187953 1.094730 2.797970 4.206006 2.801580 5.665544 4.209625 1.769334 0.000000 3.026848 3.792260 4.762801 6.422159 2.190342 1.094556 2.794663 2.786231 4.219046 4.193836 5.682471 1.771592 1.734976 0.000000 3.791968 3.024016 6.464405 4.814306 2.189748 2.795836 1.094701 4.252201 2.831330 5.710223 4.226312 3.812322 2.615389 3.132052 0.000000 3.031847 3.776432 4.832680 6.450372 2.187239 2.798368 1.094941 2.847224 4.239652 4.243062 5.693601 3.811527 3.146807 2.614545 1.739660 0.000000 2.995080 2.962230 5.789359 5.745225 2.193269 3.498388 1.096318 3.656606 3.618424 4.871639 4.826164 4.358040 3.811530 3.811389 1.770702 1.768605 0.000000 2.408906 4.743734 2.680784 8.185637 3.018730 3.507339 2.874688 1.093709 5.791375 2.150892 7.206044 4.127284 4.341230 3.002288 3.826036 2.188544 3.181486 0.000000 2.411169 4.734539 2.673337 8.152161 3.026347 2.812096 3.588278 1.093474 5.767795 2.144094 7.178289 3.057906 3.778701 2.145391 4.401242 3.110366 4.234686 1.778610 0.000000 4.725652 2.408780 8.147957 2.677695 3.022136 2.832543 3.569674 5.763286 1.093525 7.171805 2.146847 3.095704 2.158116 3.793204 3.092478 4.396115 4.203127 5.893647 5.593217 0.000000 4.749401 2.409820 8.186935 2.678768 3.020506 3.524469 2.852446 5.792988 1.093503 7.209436 2.149420 4.158596 3.018756 4.344318 2.172539 3.810157 3.143735 5.646916 5.895755 1.778487 0.000000 2.941504 5.823259 2.085856 9.727645 4.573312 4.809553 5.301717 2.168390 7.315545 1.095770 8.522075 4.702409 5.892037 4.473935 6.311292 5.000839 5.542897 3.066449 2.491089 7.334700 7.585313 0.000000 2.939840 5.834448 2.089899 9.762242 4.573533 5.251565 4.855713 2.170241 7.340204 1.096101 8.550764 5.461316 6.274091 4.948072 5.933761 4.495389 4.794890 2.504435 3.062934 7.572352 7.401183 1.773052 0.000000 5.842049 2.943855 9.766062 2.086329 4.577075 5.276730 4.831252 7.344135 2.171980 8.556499 1.095779 5.508639 4.964999 6.289710 4.481713 5.912362 4.747352 7.398356 7.582213 3.066042 2.504026 8.740102 8.586212 0.000000 5.822716 2.944200 9.732307 2.086449 4.577365 4.842705 5.283028 7.319769 2.172198 8.524204 1.095896 4.760484 4.494368 5.922358 4.988795 6.302270 5.502170 7.586048 7.349145 2.499647 3.068062 8.524120 8.733030 1.769834 0.000000 4.328901 7.066615 1.019372 10.616687 5.383073 5.623181 5.309414 2.650047 8.210156 2.042808 9.617373 6.023959 6.498787 4.890002 6.214547 4.501698 5.518314 2.452946 2.994372 8.240927 8.095509 2.936790 2.382305 9.806115 9.924440 0.000000 4.777803 7.709672 1.019110 11.489649 6.186876 6.387589 6.434105 3.329962 9.050336 2.038443 10.380532 6.532629 7.374089 5.740454 7.411371 5.780317 6.616396 3.602011 3.618131 9.066179 9.098850 2.380166 2.345679 10.567595 10.538538 1.630780 0.000000 7.047624 4.313978 10.587302 1.019511 5.356412 5.607761 5.258939 8.182059 2.626348 9.592988 2.042409 6.030407 4.867022 6.467775 4.453472 6.168056 5.456744 8.066023 8.209684 2.962502 2.425219 9.896079 9.784879 2.397134 2.937282 10.510149 11.502301 0.000000 7.032880 4.314178 10.558641 1.019476 5.356586 5.235170 5.644264 8.161914 2.626416 9.566489 2.042413 5.412921 4.426368 6.140471 4.924295 6.513340 6.073724 8.224735 8.012347 2.424182 2.961621 9.721271 9.903640 2.937145 2.397306 10.611750 11.477731 1.627589 0.000000 2.7670695 0.2748966 0.2668167 -9.92468 -9.92430 -9.91745 -9.91564 -9.89284 -9.89182 -7.67109 -7.67105 -5.69480 -5.69477 -5.68932 -5.68923 -5.67929 -5.67927 -0.82608 -0.82212 -0.77753 -0.72231 -0.69315 -0.63388 -0.62117 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5.29372 5.31953 7.44172 7.46009 22.47969 22.52454 22.53143 22.61995 22.64268 22.64703 22.64923 31.46262 31.46606 191.69558 191.70583 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 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 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-0.23550 0.20903 -0.29088 0.24648 0.01604 -0.18593 -0.01861 0.01245 -0.00685 -0.06366 0.02422 0.02520 0.18141 0.04869 0.02968 -0.22311 -0.21662 -0.09536 -0.04948 0.21073 -0.14874 -1.06006 0.34085 0.33244 -0.71308 -0.41363 0.21191 0.54492 0.52083 -0.04037 0.10191 -0.56029 0.13238 -0.35793 0.81890 -0.96986 0.08567 -0.85047 0.10500 0.65861 0.91582 -0.08140 -0.14495 0.17240 -0.40384 -0.02448 0.10236 0.10082 0.28112 0.09942 -0.20522 -0.10611 -0.05708 0.18308 0.33999 -0.11266 -0.31990 0.04597 0.00075 0.00955 0.00796 -0.01855 -0.04690 -0.09633 -0.02732 -0.04047 -0.02042 -0.00957 -0.00340 0.00408 0.03760 0.01378 0.00231 -0.07273 0.01825 -0.00661 -0.00801 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 0.74103 1.22738 0.97739 1.00847 1.06732 0.86692 1.78780 1.79573 1.81313 0.21261 0.21184 0.20874 0.56461 0.66047 0.88752 0.24666 0.52154 0.93911 0.74103 1.22737 0.97744 1.00848 1.06660 0.86836 1.78782 1.79585 1.81300 0.21257 0.21181 0.20876 0.56544 0.66207 0.88580 0.24084 0.52174 0.93674 1.15941 0.83100 0.84687 0.78556 0.92090 1.01346 1.12534 0.15495 0.27453 0.41599 1.15942 0.83097 0.85206 0.75621 1.12593 0.98068 0.95074 0.46720 0.23133 0.12835 1.17448 0.81401 0.69773 0.82310 0.79067 0.83943 0.89912 0.16040 0.09419 0.16647 1.17422 0.81428 0.72407 0.66672 0.92863 0.90752 0.88356 0.21429 0.17652 0.15179 1.17423 0.81427 0.72456 0.66242 0.92672 0.90943 0.88170 0.21568 0.17737 0.14920 1.17423 0.81417 0.72085 0.75256 0.84288 0.88788 0.96215 0.07933 0.15199 0.27892 1.17429 0.81411 0.72474 0.75207 0.84562 0.88805 0.95076 0.09679 0.17798 0.26216 1.17428 0.81429 0.73029 0.61640 0.81701 0.87263 0.96065 0.05457 0.11559 0.23127 1.17428 0.81427 0.72973 0.61533 0.80451 0.87355 0.97270 0.06198 0.09428 0.27163 0.50923 0.22953 0.51578 0.26156 0.51504 0.25250 0.51546 0.26204 0.51534 0.25966 0.50940 0.23023 0.51693 0.24619 0.51340 0.20906 0.51633 0.23668 0.51642 0.23849 0.51818 0.24727 0.52121 0.27568 0.51712 0.24766 0.51698 0.24712 0.51108 0.23813 0.51039 0.21995 0.51131 0.23459 0.51127 0.23433 -1.6306 3.3647 1.3565 3.9774 -85.1922 -86.8489 -83.8056 10.5772 -7.8595 1.9969 0.0900 -1.5667 1.4767 10.5772 -7.8595 1.9969 -180.7039 33.9305 -2.4120 12.0047 12.1468 44.2223 10.2170 13.1582 0.2278 -10.8205 -5170.1302 -448.3531 -292.8590 321.5685 -218.5632 -1.5105 1.9768 1.0148 0.8588 -819.8050 -801.5628 -123.7050 54.1039 -5.1830 3.3412 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 0 176.21829999999994 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:29SSNNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s1;s2;s3s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959926 0.000000 4.138856 6.998500 0.000000 7.062041 4.188045 10.900661 0.000000 1.926789 1.928714 5.407959 5.492758 0.000000 2.844091 2.870462 5.720917 5.608421 1.536192 0.000000 2.868973 2.845180 5.511350 5.816761 1.536223 2.565957 0.000000 1.901989 4.573853 2.462562 8.444768 2.955442 3.494347 3.199610 0.000000 4.581006 1.904812 8.373221 2.532785 2.967792 3.211947 3.507978 5.921032 0.000000 2.799352 5.740940 1.475023 9.763069 4.325421 4.764779 4.714265 1.541452 7.240113 0.000000 5.760949 2.819204 9.716236 1.471808 4.355306 4.731911 4.811157 7.259055 1.552011 8.516919 0.000000 3.007448 2.987330 6.056113 5.680416 2.184692 1.102146 3.517769 3.946832 3.400026 4.974978 4.786112 0.000000 3.847321 3.151579 6.654535 4.970500 2.192916 1.106792 2.802642 4.443562 2.808794 5.790435 4.336699 1.798379 0.000000 3.032701 3.855696 5.011166 6.637953 2.180816 1.106730 2.853352 3.048320 4.270908 4.264681 5.807836 1.790976 1.784127 0.000000 3.854395 3.034948 6.534088 5.118088 2.180941 2.851673 1.106958 4.257201 3.063360 5.786890 4.317941 3.832604 2.641390 3.273863 0.000000 3.149072 3.848459 4.858798 6.759605 2.192769 2.803897 1.106582 2.793973 4.458995 4.315460 5.836355 3.832887 3.093183 2.644829 1.783901 0.000000 2.987948 3.006764 5.601586 6.134608 2.184988 3.518026 1.102143 3.394441 3.955796 4.786263 5.022717 4.351296 3.831369 3.834938 1.791064 1.798358 0.000000 2.489485 4.798098 2.713182 8.562321 3.220615 4.012325 2.943102 1.103818 6.100241 2.191058 7.390035 4.660920 4.810874 3.618406 3.995109 2.430678 2.901994 0.000000 2.500409 4.826936 2.728879 8.397870 3.001098 3.056629 3.254520 1.102426 5.888474 2.173666 7.338500 3.570717 3.935404 2.317320 4.168181 2.643024 3.764220 1.802395 0.000000 4.795966 2.494728 8.470089 2.803128 3.214406 2.932587 4.000558 6.081599 1.104181 7.348438 2.197020 2.894646 2.416082 3.983270 3.603192 4.798227 4.650515 6.420017 5.891836 0.000000 4.831764 2.491148 8.318472 2.820512 3.013613 3.282274 3.065044 5.888677 1.105688 7.322596 2.193179 3.786717 2.679168 4.199325 2.328001 3.951622 3.564521 5.910420 5.789145 1.804996 0.000000 2.988215 5.873985 2.104137 9.835900 4.534013 4.704825 5.216559 2.166979 7.329447 1.105052 8.612743 4.688567 5.774234 4.198820 6.242805 4.882862 5.435529 3.091067 2.465575 7.289926 7.531163 0.000000 2.884155 5.770175 2.181432 9.917238 4.642353 5.343520 5.038481 2.179623 7.444042 1.115389 8.586635 5.501177 6.384621 5.030302 6.142784 4.816058 4.885495 2.572783 3.088180 7.663136 7.594636 1.782966 0.000000 5.873433 2.972740 9.792718 2.106618 4.567369 5.247518 4.782284 7.350018 2.183122 8.610210 1.105412 5.432909 4.933648 6.284087 4.303900 5.857067 4.760051 7.339490 7.555390 3.102350 2.520996 8.827976 8.578343 0.000000 5.827507 2.955049 9.908562 2.103727 4.692796 5.043003 5.415468 7.492095 2.185575 8.617686 1.105891 4.864946 4.809450 6.148631 5.097581 6.448020 5.595738 7.737989 7.628154 2.547022 3.101440 8.613224 8.618771 1.773569 0.000000 4.545292 7.303573 1.023301 11.190128 5.739745 6.232073 5.596730 2.840510 8.691741 2.120202 9.996786 6.687995 7.109090 5.561931 6.610111 4.911379 5.535559 2.680719 3.248082 8.900121 8.550930 2.991615 2.495357 9.969105 10.253210 0.000000 4.894660 7.807903 1.022232 11.729616 6.251761 6.444133 6.469088 3.351123 9.196859 2.123128 10.542476 6.665242 7.401575 5.696258 7.486390 5.820468 6.591948 3.720552 3.517248 9.224428 9.196800 2.336312 2.704724 10.663613 10.675762 1.703236 0.000000 7.389469 4.605321 11.056096 1.023397 5.690594 5.819763 5.755321 8.611959 2.871957 10.008563 2.120433 6.065128 5.069764 6.775849 4.912505 6.641816 6.073989 8.624898 8.524440 3.239451 2.752247 10.162758 10.205272 2.445382 2.996838 11.282671 11.924974 0.000000 7.355367 4.594706 11.156856 1.023373 5.790313 5.647787 6.274058 8.730833 2.877151 10.016196 2.120895 5.586589 4.959719 6.660137 5.598625 7.152008 6.725258 8.955227 8.589612 2.740536 3.277422 9.985713 10.238426 2.998645 2.438771 11.526530 11.937430 1.704332 0.000000 2.6695635 0.2619064 0.2549811 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= 155 155 155 155 155 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 28724 LenC2= 5416 LenP2D= 16744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1182.12166746652 -1182.18685138831 -0.065183921785 -1182.42031052956 -0.233459141249 -1182.42570891617 -0.005398386613 -1182.43214518261 -0.006436266435 -1182.43228186029 -0.000136677686 -1182.43230658738 -0.000024727088 -1182.43230857794 -0.000001990557 -1182.43292656028 -0.000617982338 -1182.43292705347 -0.000000493193 -1182.43292708162 -0.000000028153 -1182.43292715111 -0.000000069486 -1182.43292715580 -0.000000004694 -1182.43292715597 -0.000000000169 -1182.43292715600 -0.000000000030 -1182.43292715601 -0.000000000010 -1182.43292716 16 1.179054569105e+03 -4.482434044183e+03 1.274958827960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.41515881e-01 1.32376377e+00 5.33685953e-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 16 16 7 7 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 0.010321134 -0.037541217 0.001937522 -0.013173379 -0.036722630 -0.000342357 -0.009288834 0.010355353 -0.002500069 0.009108365 0.005680001 -0.000219569 -0.000851903 0.023498728 -0.000346904 0.001724364 0.002979451 -0.004469787 -0.001940331 0.002184289 0.004904866 -0.012258680 0.014768009 -0.003189003 0.003819583 0.010662209 -0.000668105 0.002089794 -0.006605161 0.000942970 0.001030405 -0.005420084 0.000268655 -0.000273441 -0.004717628 -0.001955318 0.007685843 0.003452478 0.001078557 -0.007481043 0.002901338 0.001368211 0.007453284 0.003422033 -0.001347198 -0.007419392 0.003646973 -0.001018200 0.000185846 -0.004783115 0.001708007 -0.000896244 0.005713233 0.006232364 -0.002447630 0.004237857 -0.004501527 0.000882487 0.005297669 -0.006118173 0.001305896 0.005574433 0.006077432 0.002028860 -0.003465911 -0.004936515 0.008922616 -0.012352335 0.007878210 -0.000658539 -0.004495173 0.003977306 -0.000934443 -0.004537993 -0.003726346 0.001415507 0.010999652 0.005992585 -0.011033960 -0.002576882 -0.006659280 0.005548048 0.004115149 0.011595186 0.005135784 0.003729272 -0.011963517 0.037541217 0.008473158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.45086008445 -1182.45088239939 -0.000022314936 -1182.45088247440 -0.000000075012 -1182.45088252820 -0.000000053803 -1182.45088254148 -0.000000013277 -1182.45088254177 -0.000000000291 -1182.45088254183 -0.000000000065 -1182.45088254182 0.000000000013 -1182.45088254 8 1.178187917425e+03 -4.445576135930e+03 1.257394611057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 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 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 -88.065404 -88.065010 -13.976903 -13.976566 -9.966021 -9.927425 -9.926213 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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 H 1S|2S|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 0.74107 1.22731 0.97824 1.00822 1.07112 0.87743 1.78746 1.79499 1.81196 0.21302 0.21226 0.20924 0.55414 0.64544 0.86799 0.30601 0.56058 0.94279 0.74107 1.22731 0.97830 1.00822 1.07112 0.87925 1.78731 1.79507 1.81190 0.21302 0.21225 0.20925 0.55268 0.64655 0.86722 0.29749 0.56107 0.94114 1.15926 0.83129 0.82807 0.75199 0.94194 1.17269 0.97138 0.21505 0.51851 0.19649 1.15927 0.83127 0.83277 0.73202 1.07423 1.04334 0.96675 0.41471 0.32074 0.17769 1.17463 0.81400 0.70269 0.81562 0.75675 0.81452 0.89466 0.18796 0.11088 0.15258 1.17427 0.81430 0.72572 0.66891 0.92165 0.90283 0.87666 0.20475 0.17507 0.14715 1.17427 0.81430 0.72574 0.66918 0.92120 0.90244 0.87754 0.20298 0.17489 0.14878 1.17439 0.81416 0.72382 0.74626 0.80655 0.87785 0.93940 0.07853 0.16879 0.26371 1.17443 0.81414 0.72458 0.75611 0.81045 0.87223 0.93355 0.10051 0.17996 0.25645 1.17434 0.81432 0.72875 0.62731 0.79849 0.87763 0.94275 0.04692 0.14590 0.21189 1.17434 0.81431 0.72843 0.62264 0.78808 0.87879 0.95417 0.05148 0.12789 0.23044 0.50718 0.23841 0.51056 0.26924 0.50882 0.26923 0.50917 0.27482 0.51030 0.26367 0.50719 0.23825 0.51259 0.24170 0.51034 0.23248 0.51190 0.24082 0.51125 0.25660 0.51410 0.26113 0.51278 0.28180 0.51319 0.25930 0.51335 0.26162 0.50213 0.22943 0.50124 0.21498 0.50219 0.22856 0.50206 0.22700 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 S S N N 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 0.190755 0.199776 -0.586680 -0.552801 -0.424285 -0.611312 -0.611324 -0.593460 -0.622412 -0.368306 -0.370580 0.254411 0.220197 0.221956 0.216016 0.226030 0.254564 0.245709 0.257172 0.247288 0.232149 0.224763 0.205420 0.227511 0.225033 0.268436 0.283780 0.269255 0.270939 0.00000 -5.87830029e-01 1.26476674e+00 -2.65753129e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4941 3.2147 -0.0675 3.5456 -72.6243 -88.4175 -81.9031 11.4713 -5.8492 1.1354 8.3573 -7.4358 -0.9215 11.4713 -5.8492 1.1354 -157.5809 27.3251 -7.5448 17.2841 24.8390 -10.2272 0.6370 11.5849 -2.0493 -1.2460 -4700.6065 -453.8325 -303.2438 363.7194 -122.4291 -1.0309 1.2794 10.6733 0.8008 -910.6227 -761.0596 -130.9340 29.8948 13.7294 -3.1591 0 -1182.4508825 8.477E-9 1.868E-5 6.2134604,-5.528363,-0.6850974,8.528595,-4.3487168,0.8441489 C01 [X(C7H18N2S2)] -0.58783 1.2647667 -0.0265753 @ 0.000019106 0.000043248 0.000009738 -0.000034548 0.000029232 -0.000006549 -0.000027282 -0.000059919 0.000011411 -0.000032218 0.000040772 -0.000013044 -0.000001348 -0.000073177 -0.000003596 0.000002401 -0.000015537 0.000029365 -0.000000295 -0.000015803 -0.000026000 -0.000004686 -0.000048432 -0.000013633 0.000029965 -0.000012004 0.000004336 0.000012008 0.000057736 -0.000005020 -0.000004819 0.000003549 -0.000007799 0.000005370 0.000002015 -0.000006246 0.000000956 0.000011480 -0.000005800 0.000001083 0.000017159 -0.000003798 0.000001785 0.000012700 0.000005137 -0.000003788 0.000002567 0.000014647 -0.000003565 -0.000002018 0.000007725 0.000001872 0.000010653 -0.000002094 -0.000002874 0.000007415 -0.000000055 -0.000000375 0.000003806 0.000001797 0.000000314 0.000001510 0.000004998 0.000004996 -0.000007607 -0.000004138 -0.000006062 -0.000005307 -0.000007452 0.000001281 -0.000004112 0.000003568 0.000004961 -0.000005339 0.000005733 0.000003150 0.000015202 -0.000016287 0.000009791 0.000022515 -0.000001483 0.000011905 -0.000021585 0.000004413 0.000010917 -0.000010718 0.000020127 176.21829999999994 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:29SSNNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s1;s2;s3s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000031560 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H18N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.21829999999994 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:29SSNNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s1;s2;s3s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15609.inp" -scrdir="/scratch/" chk=000031560-Freq.chk nprocshared=8 mem=21GB #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 000031560 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 32 32 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000073 0.000026 0.017509 0.004432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.792156e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.5426897749 162 360 162 53 53 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 29 29 29 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 0 176.21829999999994 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:29SSNNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s1;s2;s3s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959926 0.000000 4.138856 6.998501 0.000000 7.062041 4.188045 10.900661 0.000000 1.926789 1.928714 5.407959 5.492758 0.000000 2.844091 2.870463 5.720917 5.608421 1.536192 0.000000 2.868974 2.845181 5.511350 5.816762 1.536224 2.565957 0.000000 1.901990 4.573854 2.462562 8.444769 2.955443 3.494348 3.199610 0.000000 4.581006 1.904812 8.373220 2.532785 2.967792 3.211947 3.507979 5.921032 0.000000 2.799352 5.740940 1.475023 9.763068 4.325421 4.764779 4.714265 1.541451 7.240112 0.000000 5.760949 2.819204 9.716236 1.471808 4.355305 4.731912 4.811158 7.259056 1.552011 8.516919 0.000000 3.007449 2.987331 6.056114 5.680416 2.184692 1.102147 3.517770 3.946833 3.400025 4.974978 4.786113 0.000000 3.847321 3.151580 6.654536 4.970500 2.192916 1.106792 2.802643 4.443562 2.808794 5.790435 4.336700 1.798380 0.000000 3.032701 3.855696 5.011167 6.637953 2.180815 1.106729 2.853353 3.048320 4.270907 4.264681 5.807836 1.790976 1.784127 0.000000 3.854395 3.034948 6.534088 5.118088 2.180941 2.851674 1.106958 4.257202 3.063360 5.786890 4.317941 3.832604 2.641391 3.273863 0.000000 3.149072 3.848459 4.858798 6.759605 2.192769 2.803897 1.106582 2.793973 4.458995 4.315460 5.836356 3.832888 3.093184 2.644829 1.783901 0.000000 2.987948 3.006764 5.601586 6.134609 2.184988 3.518027 1.102143 3.394441 3.955796 4.786263 5.022717 4.351296 3.831370 3.834938 1.791064 1.798359 0.000000 2.489485 4.798098 2.713182 8.562321 3.220615 4.012325 2.943102 1.103818 6.100240 2.191057 7.390035 4.660920 4.810874 3.618405 3.995110 2.430678 2.901995 0.000000 2.500410 4.826936 2.728879 8.397870 3.001099 3.056629 3.254520 1.102426 5.888474 2.173666 7.338501 3.570718 3.935405 2.317321 4.168182 2.643024 3.764220 1.802395 0.000000 4.795966 2.494728 8.470089 2.803128 3.214405 2.932588 4.000559 6.081599 1.104181 7.348438 2.197020 2.894646 2.416082 3.983270 3.603193 4.798227 4.650515 6.420017 5.891836 0.000000 4.831763 2.491148 8.318471 2.820513 3.013612 3.282274 3.065044 5.888677 1.105689 7.322595 2.193180 3.786716 2.679168 4.199324 2.328000 3.951622 3.564520 5.910420 5.789145 1.804996 0.000000 2.988215 5.873985 2.104137 9.835900 4.534013 4.704825 5.216559 2.166978 7.329447 1.105052 8.612742 4.688567 5.774234 4.198820 6.242805 4.882861 5.435529 3.091066 2.465575 7.289926 7.531162 0.000000 2.884155 5.770175 2.181432 9.917238 4.642353 5.343520 5.038481 2.179623 7.444042 1.115388 8.586635 5.501177 6.384622 5.030301 6.142784 4.816058 4.885495 2.572783 3.088179 7.663136 7.594635 1.782966 0.000000 5.873433 2.972740 9.792718 2.106617 4.567369 5.247518 4.782285 7.350019 2.183122 8.610210 1.105412 5.432909 4.933649 6.284087 4.303900 5.857068 4.760051 7.339490 7.555391 3.102350 2.520997 8.827976 8.578343 0.000000 5.827507 2.955049 9.908562 2.103727 4.692795 5.043004 5.415468 7.492096 2.185575 8.617686 1.105890 4.864946 4.809450 6.148630 5.097581 6.448020 5.595738 7.737989 7.628155 2.547022 3.101440 8.613224 8.618771 1.773569 0.000000 4.545292 7.303574 1.023301 11.190128 5.739746 6.232073 5.596730 2.840510 8.691741 2.120202 9.996786 6.687995 7.109091 5.561931 6.610111 4.911379 5.535559 2.680719 3.248082 8.900121 8.550929 2.991616 2.495357 9.969105 10.253210 0.000000 4.894660 7.807903 1.022231 11.729616 6.251761 6.444133 6.469087 3.351122 9.196858 2.123128 10.542476 6.665242 7.401575 5.696258 7.486390 5.820468 6.591948 3.720552 3.517247 9.224427 9.196799 2.336312 2.704723 10.663613 10.675762 1.703237 0.000000 7.389469 4.605321 11.056097 1.023397 5.690594 5.819763 5.755321 8.611959 2.871957 10.008563 2.120434 6.065128 5.069764 6.775849 4.912505 6.641817 6.073989 8.624898 8.524441 3.239451 2.752248 10.162758 10.205272 2.445382 2.996838 11.282672 11.924974 0.000000 7.355366 4.594705 11.156855 1.023373 5.790313 5.647787 6.274058 8.730833 2.877151 10.016196 2.120895 5.586589 4.959719 6.660137 5.598625 7.152008 6.725258 8.955227 8.589612 2.740536 3.277422 9.985712 10.238425 2.998645 2.438770 11.526530 11.937429 1.704332 0.000000 C7H18N2S2 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 0 176.21829999999994 AuxInfo=1/0/N:6,7,10,11,8,9,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:29SSNNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s1;s2;s3s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6695625 0.2619064 0.2549811 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= 6105 NPrTT= 28724 LenC2= 5416 LenP2D= 16744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 155 155 155 155 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1182.14707523485 -1182.19195510739 -0.044879872547 -1182.43222100375 -0.240265896355 -1182.44048187447 -0.008260870723 -1182.44993312480 -0.009451250332 -1182.45042101399 -0.000487889185 -1182.45046527753 -0.000044263545 -1182.45046850808 -0.000003230551 -1182.45088688745 -0.000418379364 -1182.45088716113 -0.000000273681 -1182.45088714343 0.000000017697 -1182.45088723878 -0.000000095346 -1182.45088724051 -0.000000001727 -1182.45088724073 -0.000000000229 -1182.45088724080 -0.000000000067 -1182.45088724078 0.000000000018 -1182.45088724 16 1.178187888695e+03 -4.445575874829e+03 1.257394409119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 2818572288 MDV= 2731306203 LenX= 2731306203 LenY= 2731279518 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340018. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.42D-15 1.11D-09 XBig12= 2.35D+02 6.49D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.42D-15 1.11D-09 XBig12= 2.46D+01 8.25D-01. 87 vectors produced by pass 2 Test12= 6.42D-15 1.11D-09 XBig12= 5.82D-02 2.42D-02. 87 vectors produced by pass 3 Test12= 6.42D-15 1.11D-09 XBig12= 1.88D-05 3.67D-04. 37 vectors produced by pass 4 Test12= 6.42D-15 1.11D-09 XBig12= 1.60D-09 3.78D-06. 3 vectors produced by pass 5 Test12= 6.42D-15 1.11D-09 XBig12= 1.20D-13 6.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 388 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.033 -0.518 107.696 -2.087 -1.074 95.321 287.710 -0.685 202.597 -4.887 -1.492 153.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847.900S Mon May 1 08:18:47 2017 -88.06540 -88.06502 -13.97690 -13.97657 -9.96602 -9.92742 -9.92621 -9.91761 -9.91531 -9.89313 -9.89288 -7.66602 -7.66569 -5.68979 -5.68942 -5.68489 -5.68457 -5.67457 -5.67424 -0.80300 -0.80187 -0.75556 -0.69707 -0.67879 -0.62695 -0.61213 -0.60065 -0.54827 -0.52901 -0.47455 -0.45779 -0.45132 -0.41885 -0.41263 -0.39604 -0.38989 -0.38447 -0.38220 -0.37644 -0.35217 -0.34430 -0.33826 -0.33139 -0.31257 -0.30955 -0.30587 -0.28843 -0.26286 -0.25570 -0.18430 -0.18108 -0.17930 -0.17550 -0.00236 0.00170 0.00945 0.04093 0.06738 0.07528 0.08004 0.10114 0.11017 0.12170 0.12211 0.12667 0.12813 0.12991 0.13862 0.15443 0.16415 0.17166 0.17659 0.18404 0.19633 0.19679 0.20054 0.20383 0.20942 0.21729 0.22451 0.23008 0.25054 0.26350 0.27833 0.28645 0.29656 0.31231 0.31944 0.32773 0.34288 0.35251 0.36101 0.36291 0.36989 0.40010 0.40430 0.42228 0.44878 0.46426 0.48647 0.48852 0.50067 0.50646 0.53503 0.55458 0.56706 0.59577 0.61196 0.62161 0.63305 0.64686 0.67371 0.68123 0.73879 0.84596 0.88075 0.88998 0.89329 0.90835 0.93538 0.93738 0.93893 0.94622 0.94976 0.96449 0.98015 0.98708 1.02866 1.05596 1.07503 1.08015 1.09872 1.10535 1.12475 1.15117 1.18248 1.20587 1.23345 1.25502 1.27065 1.27923 1.39702 1.40401 5.15202 5.15388 5.18632 5.19454 5.28589 5.31860 7.42598 7.43151 22.47552 22.51841 22.52340 22.61582 22.63111 22.63444 22.63984 31.45278 31.45512 191.66316 191.67219 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 S S N N 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 0.190738 0.199739 -0.586678 -0.552805 -0.424181 -0.611327 -0.611328 -0.593499 -0.622414 -0.368290 -0.370561 0.254410 0.220192 0.221958 0.216007 0.226026 0.254564 0.245712 0.257179 0.247287 0.232146 0.224761 0.205418 0.227507 0.225027 0.268436 0.283781 0.269254 0.270940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S N N C C C C C C C 0.190738 0.199739 -0.034461 -0.012611 -0.424181 0.085233 0.085269 -0.090609 -0.142981 0.061889 0.081973 0.00000 5.77714795e-01 1.26800577e+00 6.58046491e-02 2.03033012e+02 -5.18027133e-01 1.07695833e+02 -2.08726908e+00 -1.07429471e+00 9.53209315e+01 -8.3792 -0.0016 0.0017 0.0024 6.7331 11.7265 23.5039 38.4789 51.7280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0975 38.4620 51.3851 64.8495 68.4757 106.5309 121.0534 134.8800 168.6283 190.7012 227.9079 252.3185 255.4534 275.3230 276.3615 283.8366 340.7512 344.2444 364.7480 382.8366 393.5425 530.0996 543.2048 564.0315 609.4597 694.8416 707.1450 766.3782 789.7585 908.8598 925.3696 932.5162 935.5280 992.6562 1007.5290 1014.8022 1059.2558 1077.0563 1091.3000 1105.9476 1111.8107 1157.8030 1183.3725 1221.1638 1232.2203 1262.2062 1264.0140 1302.0125 1328.5410 1346.6483 1375.3454 1378.3096 1396.0087 1441.4442 1449.3317 1450.6421 1464.5745 1469.3127 1469.9064 1473.8099 1485.7260 1639.0768 1641.8712 2906.2696 2971.8970 2976.5247 2994.8959 3006.7395 3014.5748 3045.7525 3053.6115 3054.9690 3059.9380 3084.3935 3098.9433 3101.6882 3105.1645 3473.8605 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