Gaussian 09 GINC-KIMIK2031 CBGUSER 000228998 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,7,6,5,4,3,9,8,10,2,1/CRV:2.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s1s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20254.inp" -scrdir="/scratch/" chk=000228998.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228998 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 11 10 3 4 8 12 5 13 14 6 15 16 7 17 18 7 19 20 9 21 10 22 11 23 24 25 1.2145 1.543 1.5456 1.5045 1.1193 1.5358 1.1073 1.1052 1.4996 1.1081 1.1111 1.5005 1.1089 1.1108 1.3368 1.0891 1.089 1.3389 1.098 1.485 1.0879 1.5038 1.1003 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 7 5 5 6 2 2 9 8 8 10 1 1 9 10 10 10 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 4 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 19 6 20 20 9 21 21 10 22 22 9 11 11 23 24 25 24 25 25 110.2136 110.0782 108.2035 109.706 108.0403 110.5637 110.4225 109.9324 110.2367 109.6368 110.2188 106.3108 111.9283 109.5306 110.3698 110.3314 108.6571 105.8431 112.6939 109.4835 109.9894 109.9476 108.7252 105.7656 123.4926 114.796 121.7036 123.4638 114.9008 121.6302 123.6916 115.695 120.6133 121.0932 122.5492 116.3576 122.7017 121.5692 115.7291 111.0109 111.6867 111.6857 107.3778 107.3803 107.4705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 4 4 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 3 3 17 17 18 18 4 4 19 19 2 2 21 21 8 8 22 22 1 1 1 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 9 21 9 21 9 21 7 17 18 7 17 18 7 17 18 7 19 7 19 7 19 6 20 6 20 6 20 5 20 5 20 10 22 10 22 1 11 1 11 23 24 25 23 24 25 60.5772 -60.5186 -177.3961 -178.281 60.6232 -56.2543 -57.3584 -178.4542 64.6683 -46.2674 -168.9655 74.886 -167.6311 69.6708 -46.4778 71.7688 -50.9294 -167.0779 124.3693 -55.7488 -114.1857 65.6962 4.873 -175.2451 -44.0958 -166.7932 77.3973 77.1757 -45.5217 -161.3312 -166.133 71.1695 -44.6399 17.4804 -163.5187 139.7223 -41.2769 -104.6577 74.3431 15.1142 -165.7125 137.5512 -43.2755 -107.0939 72.0794 -1.4422 179.4385 179.6239 0.5046 179.8638 -0.1244 -0.0125 179.9993 -0.1701 179.8334 179.8187 -0.1778 0.037 -119.7684 119.8449 -179.9665 60.2281 -60.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4173 LenP2D= 14489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.73D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00522 0.00544 0.00716 0.00964 0.01164 0.01358 0.01581 0.01807 0.01962 0.02673 0.02957 0.03015 0.03253 0.04098 0.04224 0.04899 0.05175 0.05411 0.05763 0.06028 0.07203 0.07318 0.07980 0.08086 0.09363 0.09424 0.09904 0.11644 0.13151 0.14326 0.15928 0.16000 0.16021 0.16041 0.16146 0.16336 0.18046 0.19262 0.21775 0.21910 0.22230 0.23797 0.25059 0.26939 0.27720 0.28317 0.31428 0.31588 0.31782 0.31964 0.32499 0.32543 0.32725 0.32785 0.32873 0.32919 0.33129 0.33658 0.33746 0.33996 0.34021 0.34418 0.34923 0.35030 0.36529 0.56079 0.58870 0.80401 RFO step: Lambda=-1.34688783D-06. 1 2 3 0.00107767 0.00000141 0.00000000 0.00000110 0.00000054 0.00000054 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 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 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 2.39666 2.94605 2.94747 2.84489 2.09627 2.92253 2.09445 2.08997 2.86930 2.09349 2.09982 2.86896 2.09469 2.09913 2.56787 2.07664 2.07634 2.57840 2.08438 2.82146 2.07699 2.88215 2.07944 2.09184 2.09189 1.90677 1.93832 1.88599 1.93120 1.88731 1.91298 1.93751 1.89744 1.92055 1.91269 1.92449 1.86972 1.95814 1.90865 1.91311 1.91870 1.91719 1.84461 1.95678 1.91346 1.92083 1.91356 1.91170 1.84414 2.15659 2.03867 2.08792 2.14857 2.04777 2.08683 2.19997 2.04258 2.04064 2.13043 2.10390 2.04886 2.13455 2.11792 2.03071 1.92249 1.92768 1.92771 1.90972 1.90944 1.86589 1.08369 -1.02150 -3.06416 -3.06452 1.11347 -0.92918 -0.96582 -3.07101 1.16953 -0.79698 -2.93061 1.33789 -2.93622 1.21333 -0.80135 1.25169 -0.88194 -2.89662 2.11429 -1.02794 -2.04817 1.09279 0.03167 -3.11056 -0.79017 -2.91973 1.34223 1.30598 -0.82358 -2.84481 -2.92323 1.23040 -0.79083 0.26250 -2.87324 2.39042 -0.74533 -1.87004 1.27739 0.23737 -2.89934 2.36687 -0.76984 -1.90022 1.24626 0.03208 -3.11450 -3.11551 0.02109 3.14064 0.00083 -0.00032 -3.14012 0.00446 -3.14062 -3.13887 -0.00076 -0.00378 -2.11533 2.10744 3.14126 1.02972 -1.03070 -0.00033 0.00005 -0.00012 0.00025 -0.00008 0.00005 -0.00001 0.00003 0.00021 -0.00003 0.00006 0.00010 -0.00001 0.00003 0.00011 0.00003 0.00005 0.00003 0.00000 0.00037 0.00006 0.00014 0.00010 0.00005 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00004 -0.00003 -0.00003 0.00006 0.00005 -0.00011 0.00006 0.00005 0.00000 -0.00004 0.00003 0.00020 -0.00023 0.00007 0.00001 -0.00011 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00008 0.00006 -0.00007 0.00007 0.00008 0.00005 0.00007 -0.00006 -0.00009 -0.00007 -0.00060 -0.00030 -0.00005 0.00044 -0.00004 0.00002 0.00008 0.00008 0.00031 -0.00003 0.00008 0.00023 -0.00004 0.00008 0.00003 0.00006 0.00009 -0.00012 0.00001 0.00090 0.00006 0.00028 0.00018 0.00009 0.00006 0.00019 0.00002 0.00021 -0.00031 0.00008 -0.00017 0.00011 0.00010 -0.00006 0.00004 -0.00006 -0.00013 0.00009 0.00007 0.00000 0.00027 -0.00039 -0.00005 0.00021 0.00002 -0.00007 0.00016 -0.00028 -0.00006 -0.00022 -0.00012 0.00034 0.00002 -0.00034 0.00032 0.00002 -0.00059 0.00057 -0.00003 0.00024 -0.00021 0.00018 0.00068 -0.00086 0.00023 0.00009 -0.00006 -0.00020 -0.00017 0.00009 -0.00046 -0.00064 -0.00051 -0.00072 -0.00090 -0.00076 -0.00079 -0.00097 -0.00083 -0.00018 -0.00063 -0.00061 -0.00012 -0.00057 -0.00055 0.00023 -0.00023 -0.00020 0.00350 0.00291 0.00354 0.00295 0.00334 0.00276 0.00056 0.00020 0.00029 0.00078 0.00042 0.00051 0.00060 0.00024 0.00034 0.00058 0.00065 0.00092 0.00099 0.00079 0.00086 -0.00010 -0.00026 0.00019 0.00002 0.00005 -0.00012 -0.00053 -0.00036 -0.00060 -0.00043 -0.00050 -0.00063 0.00009 -0.00004 -0.00218 0.00168 -0.00206 0.00180 0.00206 0.00211 0.00197 -0.00176 -0.00172 -0.00185 -0.00002 0.00036 -0.00038 0.00032 -0.00013 0.00015 -0.00010 0.00000 0.00019 -0.00003 0.00008 0.00001 0.00000 0.00002 0.00005 0.00000 0.00001 0.00006 -0.00004 0.00016 0.00005 0.00005 0.00012 0.00000 0.00001 0.00004 -0.00005 -0.00031 0.00035 0.00003 -0.00007 0.00013 -0.00019 0.00006 -0.00001 -0.00002 0.00003 0.00016 0.00004 -0.00014 -0.00004 0.00002 -0.00005 0.00002 0.00026 -0.00002 -0.00009 -0.00021 0.00004 0.00003 -0.00001 -0.00002 -0.00005 -0.00006 0.00010 0.00005 -0.00012 0.00007 0.00018 -0.00011 -0.00007 -0.00002 0.00007 -0.00005 0.00019 -0.00012 -0.00019 0.00006 0.00000 0.00005 -0.00036 -0.00031 -0.00026 0.00007 0.00012 0.00017 -0.00024 -0.00019 -0.00014 0.00027 0.00018 0.00030 0.00007 -0.00001 0.00011 -0.00007 -0.00015 -0.00003 -0.00566 -0.00389 -0.00541 -0.00364 -0.00520 -0.00343 0.00012 0.00004 -0.00015 -0.00004 -0.00012 -0.00031 -0.00003 -0.00011 -0.00030 0.00013 -0.00023 0.00026 -0.00011 0.00019 -0.00018 0.00025 0.00042 0.00053 0.00070 0.00041 0.00058 -0.00035 -0.00053 0.00003 -0.00015 0.00165 0.00136 -0.00012 -0.00042 -0.00015 -0.00008 0.00013 0.00020 -0.00045 -0.00058 -0.00044 -0.00051 -0.00064 -0.00051 -0.00062 0.00005 -0.00042 0.00076 -0.00018 0.00016 -0.00002 0.00008 0.00050 -0.00007 0.00016 0.00024 -0.00004 0.00010 0.00008 0.00005 0.00010 -0.00006 -0.00003 0.00106 0.00011 0.00033 0.00030 0.00008 0.00007 0.00023 -0.00003 -0.00011 0.00003 0.00012 -0.00024 0.00024 -0.00009 0.00000 0.00003 -0.00008 -0.00010 0.00025 0.00010 -0.00014 0.00023 -0.00036 -0.00010 0.00023 0.00028 -0.00008 0.00006 -0.00050 -0.00001 -0.00018 -0.00013 0.00032 -0.00003 -0.00039 0.00042 0.00007 -0.00071 0.00064 0.00015 0.00012 -0.00027 0.00016 0.00075 -0.00091 0.00043 -0.00003 -0.00025 -0.00014 -0.00016 0.00014 -0.00082 -0.00095 -0.00077 -0.00065 -0.00078 -0.00059 -0.00103 -0.00116 -0.00097 0.00009 -0.00044 -0.00030 -0.00004 -0.00058 -0.00044 0.00015 -0.00038 -0.00024 -0.00216 -0.00098 -0.00187 -0.00068 -0.00186 -0.00067 0.00068 0.00024 0.00014 0.00073 0.00030 0.00020 0.00057 0.00014 0.00004 0.00071 0.00042 0.00118 0.00089 0.00098 0.00069 0.00015 0.00016 0.00071 0.00072 0.00045 0.00046 -0.00087 -0.00088 -0.00057 -0.00058 0.00115 0.00073 -0.00004 -0.00045 -0.00233 0.00160 -0.00192 0.00200 0.00161 0.00153 0.00153 -0.00227 -0.00235 -0.00236 2.39604 2.94611 2.94705 2.84566 2.09609 2.92270 2.09443 2.09006 2.86979 2.09342 2.09998 2.86921 2.09465 2.09923 2.56795 2.07670 2.07644 2.57834 2.08436 2.82252 2.07710 2.88248 2.07974 2.09193 2.09196 1.90700 1.93829 1.88588 1.93124 1.88743 1.91274 1.93775 1.89734 1.92054 1.91272 1.92440 1.86962 1.95840 1.90875 1.91297 1.91893 1.91683 1.84451 1.95701 1.91374 1.92075 1.91362 1.91121 1.84413 2.15641 2.03853 2.08824 2.14855 2.04738 2.08725 2.20004 2.04187 2.04128 2.13058 2.10402 2.04859 2.13471 2.11868 2.02980 1.92292 1.92765 1.92747 1.90958 1.90928 1.86603 1.08286 -1.02246 -3.06492 -3.06517 1.11270 -0.92977 -0.96685 -3.07216 1.16855 -0.79689 -2.93106 1.33759 -2.93626 1.21275 -0.80179 1.25185 -0.88232 -2.89686 2.11212 -1.02892 -2.05004 1.09211 0.02981 -3.11123 -0.78949 -2.91949 1.34237 1.30671 -0.82328 -2.84461 -2.92265 1.23054 -0.79079 0.26322 -2.87282 2.39160 -0.74444 -1.86906 1.27808 0.23752 -2.89918 2.36759 -0.76911 -1.89977 1.24672 0.03121 -3.11539 -3.11609 0.02051 -3.14140 0.00157 -0.00036 -3.14058 0.00213 -3.13903 -3.14079 0.00124 -0.00217 -2.11380 2.10897 3.13899 1.02736 -1.03305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000070 0.003367 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715496e-06 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 11 10 3 4 8 12 5 13 14 6 15 16 7 17 18 7 19 20 9 21 10 22 11 23 24 25 1.2683 1.559 1.5597 1.5055 1.1093 1.5465 1.1083 1.106 1.5184 1.1078 1.1112 1.5182 1.1085 1.1108 1.3589 1.0989 1.0987 1.3644 1.103 1.4931 1.0991 1.5252 1.1004 1.107 1.107 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 3 3 4 4 8 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 7 5 5 6 2 2 9 8 8 10 1 1 9 10 10 10 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 4 8 12 8 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 19 6 20 20 9 21 21 10 22 22 9 11 11 23 24 25 24 25 25 109.2496 111.0577 108.0591 110.6499 108.1349 109.6058 111.011 108.7152 110.0393 109.589 110.2649 107.1272 112.1932 109.3576 109.6132 109.9333 109.847 105.6883 112.1154 109.6331 110.0555 109.6387 109.5326 105.6616 123.5633 116.8069 119.6289 123.1042 117.3287 119.5665 126.0489 117.0311 116.92 122.0644 120.5443 117.3912 122.3008 121.348 116.3509 110.1507 110.4477 110.4497 109.4188 109.4031 106.9075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 4 4 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 3 3 17 17 18 18 4 4 19 19 2 2 21 21 8 8 22 22 1 1 1 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 9 21 9 21 9 21 7 17 18 7 17 18 7 17 18 7 19 7 19 7 19 6 20 6 20 6 20 5 20 5 20 10 22 10 22 1 11 1 11 23 24 25 23 24 62.0906 -58.5279 -175.5632 -175.5843 63.7973 -53.238 -55.3374 -175.9558 67.0089 -45.6634 -167.9117 76.6555 -168.2328 69.5188 -45.9139 71.7168 -50.5315 -165.9643 121.1397 -58.8969 -117.3512 62.6122 1.8144 -178.2221 -45.2734 -167.2881 76.9042 74.8269 -47.1877 -162.9955 -167.4886 70.4967 -45.311 15.0404 -164.6247 136.961 -42.7042 -107.1456 73.1893 13.6004 -166.1198 135.6119 -44.1083 -108.8746 71.4052 1.838 -178.4478 -178.5058 1.2084 -180.0548 0.0476 -0.0183 -179.9158 0.2556 -179.9443 -179.8437 -0.0437 -0.2168 -121.1994 120.7475 179.9811 58.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 136.1064 AuxInfo=1/0/N:11,7,6,5,4,3,9,8,10,2,1/CRV:2.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s1s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.339849 0.000000 5.082007 1.542964 0.000000 5.071399 1.545620 2.533318 0.000000 6.570000 2.528482 1.535811 2.991912 0.000000 6.514643 2.523702 2.865316 1.499641 2.500127 0.000000 7.087051 2.858501 2.527507 2.499716 1.500477 1.336822 0.000000 2.835364 1.504491 2.497620 2.494121 3.856151 3.823388 4.299776 0.000000 2.372590 2.508186 3.588205 3.514335 4.870309 4.857745 5.358164 1.338906 0.000000 1.214547 3.874732 4.802753 4.746693 6.202432 6.172031 6.725967 2.459978 1.484996 0.000000 2.376732 5.036873 6.027816 5.934729 7.338168 7.326194 7.877317 3.776363 2.530897 1.503784 0.000000 4.848667 1.119311 2.170861 2.171021 2.729283 2.855750 3.069408 2.167799 2.642792 4.124863 5.016668 0.000000 5.016971 2.184401 1.107253 2.779513 2.174321 3.150494 2.923559 2.752420 4.003447 5.003882 6.370406 3.095205 0.000000 4.968966 2.186789 1.105239 3.497494 2.180266 3.918516 3.465996 2.721450 3.542488 4.645835 5.762541 2.537271 1.770580 0.000000 5.118873 2.182194 3.486271 1.108098 3.919715 2.152104 3.311613 2.818110 3.491343 4.670811 5.687729 2.437643 3.828034 4.336759 0.000000 4.838187 2.195217 2.910947 1.111087 3.571114 2.132957 3.109265 2.647860 3.797354 4.780813 6.103425 3.093940 2.720241 3.879084 1.770490 0.000000 7.217619 3.478610 2.173603 3.901834 1.108935 3.299857 2.148605 4.657486 5.728164 6.968620 8.155113 3.788306 2.416823 2.588827 4.904072 4.280879 0.000000 6.956092 2.922961 2.181512 3.601283 1.110811 3.125721 2.134358 4.252076 5.028551 6.419887 7.383616 2.686863 3.077863 2.429657 4.341078 4.378872 1.770032 0.000000 7.234973 3.488712 3.947047 2.192032 3.497682 1.089100 2.122143 4.674257 5.645316 6.909998 8.025750 3.751247 4.143173 5.006614 2.448516 2.620785 4.201545 4.061618 0.000000 8.173458 3.938219 3.493763 3.496578 2.193964 2.121340 1.089036 5.388008 6.429833 7.810251 8.940769 4.049418 3.825380 4.344009 4.211709 4.047393 2.454821 2.608650 2.480312 0.000000 2.556803 2.213914 2.786828 2.858273 4.233195 4.167919 4.658695 1.097951 2.120232 2.684879 4.166281 3.127009 2.587895 3.055263 3.326701 2.566304 4.854981 4.836501 4.975056 5.727845 0.000000 3.297539 2.779045 3.932861 3.810281 4.990575 5.007576 5.457030 2.131583 1.087923 2.196206 2.648210 2.447850 4.584053 3.834773 3.627086 4.351167 5.933546 4.921889 5.765078 6.475574 3.103864 0.000000 2.534150 5.967975 6.892959 6.814161 8.269608 8.246540 8.823893 4.606925 3.472660 2.158358 1.100293 6.046877 7.120569 6.603475 6.578913 6.856433 9.035418 8.372481 8.929439 9.899825 4.796289 3.728633 0.000000 3.104106 5.211039 6.398638 5.925802 7.595690 7.299575 7.965369 4.100324 2.827902 2.164419 1.097224 5.064936 6.818787 6.262240 5.481554 6.174198 8.504923 7.597982 7.890145 9.004320 4.619271 2.681065 1.770790 0.000000 3.104499 5.210263 6.057437 6.308593 7.303296 7.600030 7.992692 4.098491 2.827385 2.164417 1.097238 5.034563 6.518747 5.623185 6.138398 6.606774 8.091577 7.208023 8.376062 9.027046 4.616694 2.682172 1.770830 1.769378 0.000000 3.1072734 0.4345016 0.4195608 -9.89991 -9.89791 -9.89676 -9.89444 -9.89379 -9.88821 -0.96700 -0.77376 -0.72688 -0.68534 -0.67724 -0.65642 -0.57406 -0.55719 -0.51999 -0.48247 -0.45138 -0.44754 -0.41929 -0.40692 -0.39743 -0.38947 -0.37740 -0.36704 -0.35201 -0.34659 -0.34161 -0.33219 -0.32188 -0.32128 -0.29232 -0.28904 -0.27031 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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 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 -18.74219 -9.97737 -9.91494 -9.91128 -9.90021 -9.89991 -9.89791 -9.89676 -9.89444 -9.89379 -9.88821 -0.96700 -0.77376 -0.72688 -0.68534 -0.67724 -0.65642 -0.57406 -0.55719 -0.51999 -0.48247 -0.45138 -0.44754 -0.41929 -0.40692 -0.39743 -0.38947 -0.37740 -0.36704 -0.35201 -0.34659 -0.34161 -0.33219 -0.32188 -0.32128 -0.29232 -0.28904 -0.27031 -0.23485 -0.21249 -0.19342 -0.08040 -0.01102 0.02678 0.08477 0.09942 0.10379 0.10948 0.11679 0.12504 0.13569 0.13788 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13245 0.85924 0.97408 0.83774 1.34277 0.96167 1.10082 0.43909 0.34570 0.20351 1.17429 0.81408 0.72407 0.59429 0.87046 0.86127 0.90379 0.04142 0.03030 0.12387 1.17428 0.81423 0.72319 0.63110 0.86711 0.89222 0.90390 0.08272 0.18407 0.18748 1.17426 0.81419 0.72618 0.64574 0.87830 0.88255 0.91847 0.07385 0.14187 0.22249 1.17425 0.81422 0.72511 0.63418 0.87737 0.89232 0.91225 0.09032 0.13219 0.19636 1.17441 0.81416 0.75145 0.49684 0.89150 0.94612 0.76843 0.02571 0.09338 0.24183 1.17441 0.81418 0.75177 0.49407 0.93136 0.90668 0.76571 0.11298 -0.00969 0.25042 1.17450 0.81388 0.76538 0.50020 0.93162 0.68350 0.95422 0.01387 0.18206 0.10560 1.17438 0.81399 0.75518 0.52381 0.91385 0.78728 0.93313 0.04370 0.28060 0.12826 1.17457 0.81392 0.79547 0.29889 0.94164 0.67421 0.87815 0.06336 0.15737 0.01337 1.17418 0.81424 0.72880 0.71011 0.91100 0.92089 0.92131 0.20513 0.21234 0.21250 0.51256 0.25971 0.51375 0.26986 0.51503 0.26211 0.51233 0.26480 0.50976 0.26653 0.51197 0.27340 0.51033 0.27505 0.51985 0.26847 0.52017 0.26828 0.51164 0.20410 0.51862 0.24207 0.50725 0.23906 0.50802 0.25481 0.50803 0.25461 1.8597 -0.2934 2.5880 3.2004 -69.4403 -64.5780 -68.7618 -0.7242 -10.1904 -0.2169 -1.8469 3.0154 -1.1685 -0.7242 -10.1904 -0.2169 11.6878 9.6303 -1.6347 3.6955 -3.5862 35.3624 3.7454 0.4860 -1.2037 0.1966 -2936.5035 -361.1075 -241.0968 -16.9569 -85.0842 3.3608 -1.6708 3.2570 -5.6545 -542.3745 -598.6016 -100.6068 1.5601 5.6847 -9.0719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,7,6,5,4,3,9,8,10,2,1/CRV:2.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s1s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.400974 0.000000 5.152219 1.558983 0.000000 5.146899 1.559736 2.542937 0.000000 6.652861 2.559519 1.546537 3.027762 0.000000 6.605399 2.554865 2.873748 1.518367 2.530786 0.000000 7.187996 2.895161 2.542546 2.536397 1.518189 1.358861 0.000000 2.896331 1.505453 2.526537 2.520975 3.892111 3.864794 4.348172 0.000000 2.421031 2.558439 3.636217 3.605183 4.924910 4.958381 5.443592 1.364429 0.000000 1.268257 3.927127 4.859458 4.834286 6.265930 6.272163 6.818185 2.500763 1.493051 0.000000 2.438688 5.121578 6.104851 6.065337 7.419113 7.469035 7.997394 3.839629 2.564536 1.525168 0.000000 4.911070 1.109296 2.175585 2.177243 2.739216 2.881165 3.083415 2.148871 2.681452 4.170431 5.101422 0.000000 5.094322 2.183498 1.108336 2.748720 2.183929 3.110321 2.915183 2.793379 4.061960 5.075725 6.461353 3.086045 0.000000 5.013440 2.198913 1.105965 3.508824 2.190839 3.936820 3.487064 2.729635 3.558501 4.671218 5.805440 2.557851 1.781442 0.000000 5.210445 2.192153 3.496459 1.107826 3.944454 2.163250 3.331486 2.843869 3.598373 4.777121 5.847320 2.442527 3.803657 4.353042 0.000000 4.881563 2.197955 2.921819 1.111175 3.624411 2.164664 3.174625 2.664174 3.865781 4.845858 6.208348 3.088229 2.693377 3.877308 1.768536 0.000000 7.299278 3.508912 2.184591 3.933187 1.108461 3.319057 2.159804 4.699316 5.779726 7.030358 8.228379 3.798668 2.438292 2.596635 4.926079 4.335008 0.000000 7.024278 2.949744 2.191785 3.642609 1.110809 3.176275 2.160203 4.268631 5.060097 6.460180 7.439438 2.702549 3.090087 2.445626 4.371741 4.428825 1.768437 0.000000 7.359724 3.543368 3.964529 2.240096 3.524021 1.098912 2.128520 4.745852 5.787790 7.053079 8.220620 3.804645 4.105715 5.034554 2.503060 2.679429 4.208509 4.113571 0.000000 8.285119 3.984359 3.536412 3.527266 2.245837 2.127721 1.098749 5.446064 6.521943 7.910572 9.066788 4.072498 3.847222 4.398703 4.216839 4.113144 2.513180 2.669897 2.444386 0.000000 2.544384 2.234356 2.862535 2.883301 4.323482 4.223994 4.750091 1.103008 2.107378 2.671337 4.176046 3.125576 2.686535 3.103392 3.333708 2.577822 4.960210 4.903643 5.050262 5.833989 0.000000 3.370008 2.821920 3.958564 3.909646 5.016408 5.112109 5.524715 2.143343 1.099094 2.224216 2.704067 2.485124 4.621677 3.829517 3.755569 4.429537 5.952215 4.921569 5.919975 6.546465 3.097266 0.000000 2.564526 6.036167 6.956829 6.922467 8.339658 8.368902 8.929944 4.656880 3.494379 2.166405 1.100394 6.118991 7.197431 6.635707 6.716733 6.936571 9.098279 8.420649 9.102866 10.013233 4.786957 3.779430 0.000000 3.166446 5.274378 6.456084 6.048762 7.656427 7.435069 8.069543 4.139289 2.839874 2.175111 1.106957 5.119898 6.891979 6.284576 5.636507 6.279711 8.559973 7.628526 8.086439 9.109540 4.613216 2.710905 1.801715 0.000000 3.164086 5.275682 6.104767 6.419944 7.349125 7.720679 8.081618 4.140125 2.840327 2.175154 1.106979 5.109836 6.580343 5.638484 6.284137 6.689280 8.124501 7.231272 8.548464 9.123803 4.614031 2.712140 1.801558 1.778624 0.000000 3.0341405 0.4221451 0.4082304 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4158 LenP2D= 14410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.89D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.748836230861 -463.842776193399 -0.093939962538 -463.945213703354 -0.102437509955 -463.382103667325 0.563110036029 -463.954133198924 -0.572029531600 -464.014915197271 -0.060781998347 -464.015321964283 -0.000406767012 -464.015394391951 -0.000072427668 -464.015400103694 -0.000005711743 -464.015254640633 0.000145463060 -464.015254796166 -0.000000155532 -464.015254808822 -0.000000012656 -464.015254896792 -0.000000087970 -464.015254905658 -0.000000008866 -464.015254906198 -0.000000000540 -464.015254906271 -0.000000000073 -464.015254906279 -0.000000000008 -464.015254906 17 4.621052605819e+02 -2.224539393548e+03 7.259060191897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.31675015e-01 -1.15450753e-01 1.01819978e+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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013410014 0.003418034 -0.076849489 -0.005273453 -0.000430151 0.002462857 0.001411585 -0.004600887 -0.001409063 -0.005096738 0.003330648 -0.001024751 0.000180400 -0.010737004 -0.000670827 -0.005027016 0.017842254 -0.001832079 0.012375598 -0.013885223 0.002481778 0.024935769 -0.000179747 -0.001355642 -0.019150437 -0.000341248 0.005611445 0.010925253 -0.002681790 0.061399210 -0.016182676 -0.000256200 0.004600625 -0.001434619 0.000696566 -0.006250298 -0.000297879 0.001918975 -0.000687958 -0.000740959 -0.000426464 0.000548563 -0.000249942 -0.000283271 -0.000475513 -0.002098111 -0.000019481 -0.000085609 0.000428286 -0.000016041 0.000865976 0.000069329 -0.001151432 -0.000084254 0.006853042 0.004030163 0.000227020 0.006561390 0.004082603 0.001552886 -0.004140489 0.000302326 -0.001602469 0.003777792 -0.000369519 0.006442503 -0.000093897 0.000133836 -0.002924649 0.002832528 0.004211153 0.004734336 0.002845260 -0.004588099 0.004325401 0.076849489 0.012946411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.023086266381 -464.023177005790 -0.000090739409 -464.023169359526 0.000007646264 -464.023178030690 -0.000008671163 -464.023140686459 0.000037344230 -464.023140620385 0.000000066074 -464.023140808530 -0.000000188145 -464.023140863189 -0.000000054660 -464.023140873019 -0.000000009829 -464.023140874082 -0.000000001063 -464.023140874107 -0.000000000025 -464.023140874104 0.000000000003 -464.023140874 12 4.615535656556e+02 -2.209925621563e+03 7.189353538205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.743582 -9.983170 -9.920704 -9.915710 -9.908363 -9.904489 -9.902102 -9.900620 -9.900149 -9.899486 -9.895126 -0.936598 -0.768958 -0.722654 -0.683552 -0.674296 -0.654095 -0.574883 -0.557180 -0.519781 -0.481671 -0.453338 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22.570489 22.604564 22.618987 22.655449 22.666454 22.716772 22.732854 41.539817 29.117545 15.957788 15.954808 15.957848 15.954367 15.957393 15.957784 15.957973 15.956195 15.957867 15.954805 2.623616 1.368695 1.567313 1.524291 1.446788 1.500180 1.506756 1.405987 1.363501 1.228516 1.411784 0.990431 1.144057 1.415643 1.031550 1.028642 1.257254 1.283923 1.224768 1.328703 1.366064 1.239964 1.512516 1.477232 1.165162 1.360317 1.393740 1.461437 1.139158 2.324421 1.751807 1.332002 1.713131 1.042914 1.166987 1.065269 1.122462 1.067720 1.159476 1.175650 1.118523 1.162900 1.092592 1.114063 1.309340 1.342548 1.303547 1.175697 1.240491 1.296836 1.178201 1.477064 1.321929 1.242603 1.202048 1.645067 1.465231 1.484963 1.134907 1.414224 1.434949 1.447309 1.390687 1.361017 1.516722 1.513730 1.853101 1.752257 1.980886 1.850765 1.463287 1.690754 2.021130 1.933715 1.866498 2.769565 2.096644 1.993673 2.009801 2.505309 2.562864 2.082034 2.095881 2.024112 2.189843 2.089284 2.444604 2.352507 2.023489 2.666294 2.364931 2.629440 2.938846 2.975782 2.834893 3.009896 2.931055 3.084298 2.970010 3.167149 2.655259 2.897929 2.657025 2.585440 2.661031 2.659392 2.658755 2.584569 2.690507 2.623675 2.685456 2.746940 2.776346 2.895685 2.887169 5.102129 57.409320 57.407807 57.401081 57.405948 57.410343 57.386615 57.387196 57.392361 57.379375 57.397444 105.845919 4.615535656556D+02 PT640.300S Sat Jan 6 03:54:37 2018 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.197066 -0.137831 -0.460307 -0.477904 -0.448567 -0.203820 -0.191883 -0.124828 -0.354183 0.189048 -0.810498 0.227725 0.216390 0.222866 0.222873 0.223713 0.214628 0.214619 0.211679 0.211550 0.284258 0.239317 0.253697 0.237169 0.237353 0.00000 -9.90449 -9.90210 -9.90062 -9.90015 -9.89949 -9.89513 -0.93660 -0.76896 -0.72265 -0.68355 -0.67430 -0.65410 -0.57488 -0.55718 -0.51978 -0.48167 -0.45334 -0.44431 -0.41503 -0.40586 -0.39118 -0.38805 -0.37475 -0.36455 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-0.09245 -0.07746 -0.02582 0.00744 -0.03872 0.01939 0.03114 0.05245 0.02953 0.11775 -0.01438 -0.03729 0.00514 -0.01793 -0.00046 -0.04322 -0.10408 -0.00913 -0.28885 -0.57575 0.46063 -0.28179 -0.65505 -0.12169 -0.09248 0.01082 -0.23294 -0.47762 -0.93587 -0.35982 -0.01814 0.13650 0.36423 1.55644 0.45173 -0.25490 0.25245 -0.35729 0.30952 0.51028 0.54223 -0.18445 -0.33910 0.03094 0.05591 -0.03115 -0.05142 0.03578 0.06265 0.18042 -0.18766 -0.09338 0.12452 -0.29011 0.08089 0.24355 -0.03439 -0.23728 -0.01017 -0.00504 -0.24630 0.20733 0.12922 0.44237 -0.12727 0.23362 0.39511 -0.08198 -0.19265 -0.09887 0.49615 0.21702 0.10769 0.05004 0.01314 0.21638 0.03108 0.16818 0.19489 1.21451 0.51856 0.11998 0.78555 -0.17353 0.03551 -0.05537 1.40113 -1.13795 -0.62369 0.51886 -0.78799 -0.14738 -0.27683 -0.15997 0.26365 -0.65401 0.21863 0.21001 0.18434 0.03029 -0.18990 0.03528 -0.06115 -0.04524 -0.04293 -0.03950 -0.04206 -0.10794 -0.01268 0.01323 -0.00096 0.00075 -0.00163 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13255 0.85916 0.97697 0.86513 1.33848 0.95921 1.06481 0.45551 0.35917 0.22578 1.17430 0.81408 0.72388 0.60275 0.86344 0.85673 0.90933 0.03766 0.03784 0.12782 1.17431 0.81424 0.72355 0.63801 0.86210 0.88684 0.90249 0.08588 0.17881 0.18419 1.17429 0.81420 0.72577 0.65539 0.86866 0.87925 0.91879 0.07531 0.14507 0.21351 1.17427 0.81423 0.72484 0.64339 0.87167 0.88735 0.91206 0.08688 0.13837 0.19070 1.17445 0.81419 0.75176 0.51283 0.88262 0.93566 0.76236 0.02761 0.08828 0.24824 1.17446 0.81421 0.75205 0.50972 0.92164 0.89697 0.76001 0.11276 -0.00884 0.25551 1.17453 0.81391 0.76627 0.50735 0.92525 0.67542 0.95079 0.00580 0.18556 0.10934 1.17442 0.81403 0.75459 0.53383 0.90352 0.78264 0.92436 0.03744 0.28410 0.13270 1.17467 0.81396 0.79479 0.33496 0.92795 0.65967 0.85845 0.06305 0.17271 0.00464 1.17421 0.81427 0.72752 0.71769 0.90496 0.91584 0.91286 0.20051 0.20855 0.20770 0.51578 0.25642 0.51294 0.27254 0.51444 0.26439 0.51202 0.26441 0.50959 0.26878 0.51147 0.27244 0.51019 0.27584 0.51523 0.27988 0.51565 0.27869 0.50947 0.21210 0.51384 0.25550 0.50639 0.23935 0.50424 0.26200 0.50422 0.26187 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.236769 -0.147845 -0.450417 -0.470237 -0.443774 -0.197995 -0.188474 -0.114212 -0.341630 0.195156 -0.784107 0.227793 0.214517 0.221171 0.223568 0.221626 0.216098 0.213971 0.204891 0.205665 0.278421 0.230659 0.254261 0.233751 0.233913 0.00000 7.99333993e-01 -1.51397881e-01 1.08900192e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0317 -0.3848 2.7680 3.4551 -69.5272 -64.7327 -69.1425 -0.2618 -10.6955 -0.3351 -1.7264 3.0681 -1.3417 -0.2618 -10.6955 -0.3351 15.3909 8.4167 -0.5901 5.1706 -4.5029 38.2552 4.1573 0.0836 -1.2231 -0.2930 -3016.5752 -366.2860 -246.9027 -10.6280 -89.0890 0.3016 3.0842 2.8351 -0.2451 -557.1717 -618.7020 -102.6880 3.7531 5.3233 -9.7003 0 -464.0231409 7.157E-9 1.476E-4 -1.2835238,2.2810667,-0.9975429,-0.1946702,-7.9518208,-0.249157 C01 [X(C10H14O1)] 0.799334 -0.1513979 1.0890019 @ 0.000127008 0.000144639 0.000326077 0.000297597 0.000118188 0.000004813 -0.000011655 -0.000017889 0.000021735 -0.000237656 -0.000126789 0.000121492 -0.000014565 -0.000145273 -0.000101093 0.000144976 0.000084915 -0.000004126 0.000055391 0.000032179 0.000044659 -0.000311788 0.000071807 0.000009656 0.000298707 0.000109804 0.000142934 -0.000401160 -0.000459370 -0.000725027 0.000006449 0.000158324 0.000187751 -0.000028781 0.000003207 -0.000076096 -0.000012073 0.000008748 0.000013406 -0.000006550 -0.000026802 0.000006155 0.000001320 -0.000007277 -0.000034860 -0.000000674 0.000003347 -0.000056023 0.000013966 0.000012116 0.000028804 0.000009441 0.000017544 0.000046893 0.000003270 0.000035934 0.000023482 0.000054572 -0.000040871 -0.000011788 0.000078794 0.000013089 -0.000013970 -0.000014101 0.000010046 0.000064463 -0.000101123 0.000006269 -0.000022080 0.000002598 0.000038541 0.000029857 0.000046038 -0.000044424 -0.000027114 136.1064 AuxInfo=1/0/N:11,7,6,5,4,3,9,8,10,2,1/CRV:2.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s1s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000228998 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,6,5,4,3,9,8,10,2,1/CRV:2.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s1s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20706.inp" -scrdir="/scratch/" chk=000228998-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 000228998 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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| 0.000737 0.000146 0.028249 0.009487 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.306157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.4135747112 138 320 138 41 41 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:11,7,6,5,4,3,9,8,10,2,1/CRV:2.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s1s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.400973 0.000000 5.152219 1.558984 0.000000 5.146899 1.559736 2.542936 0.000000 6.652860 2.559519 1.546537 3.027762 0.000000 6.605399 2.554865 2.873747 1.518366 2.530786 0.000000 7.187995 2.895161 2.542547 2.536397 1.518189 1.358860 0.000000 2.896331 1.505452 2.526537 2.520975 3.892111 3.864794 4.348172 0.000000 2.421030 2.558439 3.636217 3.605183 4.924910 4.958381 5.443592 1.364429 0.000000 1.268257 3.927127 4.859458 4.834287 6.265931 6.272164 6.818186 2.500763 1.493051 0.000000 2.438688 5.121578 6.104852 6.065337 7.419114 7.469035 7.997395 3.839629 2.564537 1.525168 0.000000 4.911070 1.109296 2.175585 2.177243 2.739216 2.881165 3.083415 2.148871 2.681453 4.170432 5.101422 0.000000 5.094321 2.183498 1.108336 2.748720 2.183929 3.110321 2.915184 2.793380 4.061960 5.075726 6.461353 3.086046 0.000000 5.013439 2.198914 1.105966 3.508824 2.190839 3.936820 3.487064 2.729636 3.558501 4.671218 5.805441 2.557851 1.781442 0.000000 5.210445 2.192153 3.496458 1.107827 3.944454 2.163250 3.331485 2.843869 3.598373 4.777122 5.847320 2.442527 3.803657 4.353043 0.000000 4.881562 2.197955 2.921819 1.111176 3.624411 2.164664 3.174625 2.664173 3.865780 4.845858 6.208348 3.088229 2.693377 3.877308 1.768536 0.000000 7.299278 3.508912 2.184591 3.933187 1.108461 3.319057 2.159804 4.699316 5.779726 7.030358 8.228380 3.798668 2.438292 2.596635 4.926079 4.335008 0.000000 7.024278 2.949744 2.191785 3.642608 1.110810 3.176275 2.160204 4.268631 5.060097 6.460180 7.439438 2.702549 3.090088 2.445626 4.371741 4.428825 1.768437 0.000000 7.359724 3.543368 3.964529 2.240096 3.524020 1.098912 2.128519 4.745851 5.787790 7.053080 8.220620 3.804645 4.105715 5.034554 2.503060 2.679430 4.208508 4.113570 0.000000 8.285119 3.984360 3.536412 3.527266 2.245837 2.127720 1.098749 5.446064 6.521943 7.910572 9.066789 4.072498 3.847223 4.398703 4.216838 4.113145 2.513180 2.669897 2.444385 0.000000 2.544383 2.234357 2.862535 2.883302 4.323483 4.223994 4.750092 1.103009 2.107378 2.671338 4.176046 3.125576 2.686536 3.103392 3.333709 2.577822 4.960210 4.903643 5.050262 5.833989 0.000000 3.370008 2.821920 3.958564 3.909647 5.016408 5.112110 5.524716 2.143343 1.099094 2.224216 2.704067 2.485125 4.621677 3.829518 3.755570 4.429538 5.952216 4.921570 5.919975 6.546466 3.097267 0.000000 2.564527 6.036168 6.956829 6.922468 8.339659 8.368902 8.929945 4.656881 3.494379 2.166405 1.100393 6.118992 7.197432 6.635708 6.716734 6.936572 9.098280 8.420649 9.102866 10.013234 4.786958 3.779430 0.000000 3.166446 5.274378 6.456084 6.048762 7.656426 7.435069 8.069543 4.139288 2.839874 2.175110 1.106956 5.119898 6.891979 6.284576 5.636507 6.279711 8.559973 7.628526 8.086439 9.109540 4.613216 2.710905 1.801715 0.000000 3.164086 5.275682 6.104767 6.419944 7.349125 7.720679 8.081619 4.140125 2.840327 2.175154 1.106979 5.109836 6.580343 5.638484 6.284137 6.689280 8.124501 7.231272 8.548464 9.123803 4.614031 2.712139 1.801557 1.778623 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:11,7,6,5,4,3,9,8,10,2,1/CRV:2.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s1s9;s10;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.0341415 0.4221450 0.4082304 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= 4465 NPrTT= 22428 LenC2= 4158 LenP2D= 14410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.89D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.767262613899 -463.853203823831 -0.085941209932 -463.922746846115 -0.069543022283 -463.457210216689 0.465536629426 -463.982785244469 -0.525575027780 -464.019746970025 -0.036961725556 -464.023024857598 -0.003277887574 -464.023126999048 -0.000102141450 -464.023140988942 -0.000013989894 -464.023140905101 0.000000083841 -464.023139855717 0.000001049384 -464.023141137018 -0.000001281301 -464.023141123648 0.000000013370 -464.023141147074 -0.000000023426 -464.023141148052 -0.000000000977 -464.023141148074 -0.000000000022 -464.023141148066 0.000000000007 -464.023141148 17 4.615535859448e+02 -2.209925792617e+03 7.189354908127e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348547. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.35D+02 1.18D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 6.06D+01 2.10D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.32D-01 5.44D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 5.53D-05 1.07D-03. 35 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 3.72D-09 7.33D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 4.45D-13 9.45D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.06D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.579 4.290 92.180 -2.604 2.587 87.387 232.889 16.536 160.720 0.118 10.851 168.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT800.400S Sat Jan 6 03:58:09 2018 -18.74358 -9.98317 -9.92070 -9.91571 -9.90835 -9.90449 -9.90210 -9.90062 -9.90015 -9.89949 -9.89512 -0.93660 -0.76896 -0.72265 -0.68355 -0.67430 -0.65409 -0.57488 -0.55718 -0.51978 -0.48167 -0.45334 -0.44432 -0.41503 -0.40586 -0.39118 -0.38805 -0.37475 -0.36454 -0.35351 -0.34494 -0.34089 -0.33325 -0.32024 -0.31306 -0.29272 -0.28925 -0.27505 -0.23295 -0.21250 -0.19400 -0.08968 -0.01616 0.01660 0.08398 0.09983 0.10013 0.10842 0.11621 0.12155 0.12919 0.13446 0.14643 0.15082 0.16167 0.16347 0.16642 0.17853 0.18263 0.18773 0.19490 0.20303 0.20541 0.22635 0.25207 0.25637 0.25807 0.26115 0.27988 0.28768 0.29661 0.29961 0.30545 0.32218 0.32513 0.34560 0.35038 0.36178 0.37263 0.37368 0.39720 0.39980 0.41135 0.41254 0.43290 0.44549 0.45346 0.45657 0.46692 0.50869 0.51596 0.53604 0.55021 0.58046 0.58779 0.62013 0.64551 0.65232 0.66623 0.72742 0.76420 0.77398 0.82465 0.84379 0.87695 0.88684 0.91142 0.91906 0.94372 0.96909 0.99372 1.04819 1.05161 1.05894 1.08923 1.10294 1.13290 1.16217 1.18144 1.20605 1.22540 1.27525 1.33304 1.36453 1.39708 1.48359 1.64501 22.35055 22.43737 22.51184 22.57049 22.60456 22.61899 22.65545 22.66646 22.71677 22.73286 41.53982 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.236773 -0.147917 -0.450471 -0.470206 -0.443734 -0.197944 -0.188529 -0.114150 -0.341633 0.195158 -0.784113 0.227798 0.214533 0.221168 0.223563 0.221624 0.216101 0.213971 0.204878 0.205675 0.278432 0.230640 0.254264 0.233751 0.233912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.236773 0.079881 -0.014770 -0.025018 -0.013663 0.006934 0.017146 0.164282 -0.110992 0.195158 -0.062186 0.00000 -7.85631429e-01 -2.01320041e-01 -1.09092199e+00 1.55579460e+02 4.28976512e+00 9.21799232e+01 -2.60389597e+00 2.58706375e+00 8.73866606e+01 -7.4539 -2.3957 -0.0003 -0.0003 0.0005 12.4755 35.3331 71.4091 72.5545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2265 71.3809 72.5502 96.9002 134.8478 149.1565 191.4891 250.1287 338.9281 361.0289 387.6493 461.9198 466.9283 503.6322 572.7041 600.0616 657.0569 735.0324 806.6409 849.2592 867.7295 884.1188 919.3281 926.6560 950.3229 958.6317 973.4445 1003.2282 1027.2350 1055.9074 1063.8275 1073.7143 1120.5179 1135.2216 1169.8534 1188.0862 1211.9459 1241.6603 1259.6390 1289.1892 1295.8198 1318.0785 1322.1461 1336.5351 1357.8236 1367.3527 1378.7186 1442.4438 1454.3844 1455.3304 1458.5781 1470.9915 1581.4425 1655.1468 1677.3717 2954.5110 2956.7206 2974.9905 2977.8607 2984.9641 3010.3825 3015.2004 3049.6501 3059.8391 3073.6427 3094.9250 3105.4609 3125.4661 3127.1156 3.2894 3.6762 3.7924 1.1120 2.5923 2.6767 2.3267 4.1549 2.7210 2.5937 1.9780 3.9930 2.4996 3.9971 2.6351 4.2082 1.2432 2.0851 2.1438 1.8368 2.4548 3.0854 2.2350 2.0948 1.9073 1.9375 1.2070 1.1717 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