Gaussian 09 GINC-KIMIK2035 CBGUSER 000296680 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,6,8,7,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;;s1s3;s2;s4s5;s5;;s3;s3;s8s9;s8s10;s7;s7;s8;s13;s14;s16s17;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8782.inp" -scrdir="/scratch/" chk=000296680.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 000296680 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 2 4 5 4 9 10 6 6 7 19 13 14 11 12 15 11 20 12 21 22 23 16 24 17 25 26 27 28 18 29 18 30 31 1.3812 1.4132 1.3449 1.4511 1.4058 1.4083 1.3738 1.453 1.4662 1.0703 1.4051 1.4051 1.404 1.4067 1.4926 1.395 1.0901 1.3922 1.0928 1.0887 1.089 1.3966 1.089 1.3971 1.0915 1.1003 1.098 1.1002 1.3991 1.0889 1.3984 1.0892 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 1 4 4 9 1 1 3 2 2 6 4 4 5 5 5 13 11 11 12 3 3 11 3 3 12 8 8 9 8 8 10 7 7 16 7 7 17 8 8 8 26 26 27 13 13 18 14 14 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 10 10 3 6 6 6 7 7 5 19 19 13 14 14 12 15 15 11 20 20 12 21 21 9 22 22 10 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 18 30 30 17 31 31 108.1227 108.5507 120.0816 120.44 119.4784 115.8087 108.6482 135.543 109.2476 124.1571 126.5951 105.4308 129.1489 125.4177 119.9218 120.1937 119.8845 119.4236 120.7661 119.8103 120.1586 120.0167 119.8245 120.2144 119.5132 120.2724 120.3848 120.0137 119.6015 120.3402 119.8694 119.7904 119.852 120.0984 120.0475 119.8619 119.8721 120.2655 111.2582 112.9836 111.3203 106.953 107.0447 106.957 120.2147 119.8293 119.9559 120.1998 119.7712 120.0289 119.986 119.9942 120.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 2 2 1 1 9 9 10 10 4 4 10 10 4 4 9 9 1 1 3 3 2 2 7 7 2 2 6 6 5 5 14 14 5 5 13 13 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 20 20 3 3 21 21 7 7 24 24 7 7 25 25 13 13 29 29 14 14 30 30 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 2 4 4 5 5 4 4 4 4 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 3 6 6 7 1 6 1 6 11 20 11 20 12 21 12 21 5 19 5 19 4 19 4 19 13 14 13 14 16 24 16 24 17 25 17 25 9 22 9 22 10 23 10 23 26 27 28 26 27 28 8 22 8 22 8 23 8 23 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 0.0042 179.9099 0.0098 -0.016 179.847 172.4238 -7.7114 -7.6106 172.2542 179.874 -0.2537 -0.092 179.7803 -179.8825 0.1265 0.0833 -179.9077 -0.0187 -179.4501 -179.8902 0.6783 0.0217 179.4807 -179.837 -0.378 147.4778 -32.4991 -32.6834 147.3397 179.721 -0.8025 -0.3021 179.1744 -179.6663 0.5963 0.3568 -179.3806 0.0259 -179.9267 179.9826 0.03 -0.0346 179.9586 -179.9917 0.0015 -119.6016 0.7208 121.0929 60.3549 -179.3227 -58.9506 0.0376 179.9904 -179.8349 0.1179 -0.0202 179.9866 179.9708 -0.0225 0.0284 179.906 -179.4484 0.4293 -0.1381 179.9762 179.5983 -0.2874 0.1911 -179.9427 -179.6864 0.1798 -0.136 179.9979 179.7494 -0.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7626 LenP2D= 25043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.75D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00788 0.00966 0.01537 0.01544 0.01772 0.01805 0.01824 0.02004 0.02034 0.02038 0.02049 0.02062 0.02068 0.02079 0.02089 0.02092 0.02103 0.02105 0.02108 0.02112 0.02120 0.02121 0.02123 0.04044 0.04452 0.07177 0.07269 0.15109 0.15788 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16040 0.16175 0.17709 0.21817 0.22003 0.22010 0.22690 0.23038 0.23597 0.24164 0.24959 0.25009 0.25131 0.25245 0.29568 0.32938 0.33519 0.33650 0.33756 0.34021 0.34510 0.34660 0.34816 0.34919 0.34932 0.34942 0.34954 0.34965 0.35283 0.36615 0.37492 0.38043 0.39722 0.41293 0.41470 0.41519 0.41627 0.42799 0.44619 0.44864 0.45052 0.45542 0.45813 0.45906 0.46553 0.49846 0.51521 0.55959 RFO step: Lambda=-8.00061572D-08. 1 2 0.00110964 0.00000095 0.00000065 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.75879 2.66076 2.57930 2.76421 2.68470 2.68908 2.62411 2.72272 2.79253 2.05274 2.68363 2.68813 2.68186 2.68567 2.86793 2.66242 2.07066 2.65812 2.06809 2.07183 2.07268 2.66693 2.07031 2.66227 2.06860 2.09071 2.08480 2.09049 2.67160 2.07037 2.67561 2.07026 2.07039 1.90139 1.82805 2.10612 2.10649 2.07058 2.04601 1.89204 2.34513 1.94814 2.09303 2.24202 1.85516 2.21301 2.21501 2.10713 2.10016 2.07589 2.05777 2.11709 2.10832 2.10307 2.09441 2.08571 2.10088 2.08032 2.10198 2.11591 2.08336 2.08391 2.11816 2.08228 2.08275 2.10362 2.09687 2.08270 2.10153 2.07495 2.10671 1.94121 1.94767 1.94165 1.88129 1.86684 1.88171 2.09789 2.09001 2.09529 2.10014 2.08901 2.09404 2.08731 2.09747 2.09840 -0.00005 -3.14049 0.00006 0.00001 3.14031 -3.11801 0.02496 0.02338 -3.11683 -3.14142 0.00173 0.00037 -3.13967 3.14159 0.00027 -0.00020 -3.14152 -0.00005 -3.13876 3.14025 0.00154 0.00003 3.13873 -3.14013 -0.00143 -3.13971 0.00091 0.00034 3.14097 3.14037 -0.00084 -0.00027 -3.14148 -3.14032 0.00072 0.00032 3.14136 -0.00010 3.14087 3.14095 -0.00126 0.00028 3.14147 -3.14078 0.00041 -2.08848 0.01308 2.11548 1.05256 -3.12906 -1.02666 -0.00022 -3.14120 3.13983 -0.00115 -0.00013 -3.14132 3.14118 0.00000 0.00003 3.14158 3.14124 -0.00039 -0.00014 3.14133 -3.14117 0.00030 0.00016 -3.14148 -3.14140 0.00014 -0.00011 3.14154 -3.14157 0.00007 0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00012 0.00006 -0.00003 0.00002 0.00001 0.00002 -0.00006 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00002 0.00004 -0.00002 -0.00004 -0.00009 0.00013 -0.00009 0.00000 0.00009 0.00013 -0.00005 -0.00007 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 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-0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00012 -0.00002 -0.00002 -0.00017 0.00019 -0.00005 -0.00028 0.00033 0.00012 -0.00006 -0.00006 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00014 -0.00018 0.00002 0.00003 -0.00004 0.00000 0.00009 0.00002 -0.00006 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00006 -0.00004 0.00007 0.00003 -0.00017 -0.00185 -0.00198 -0.00185 -0.00199 -0.00013 -0.00020 -0.00013 -0.00020 0.00007 0.00015 0.00007 0.00015 -0.00005 -0.00024 0.00008 -0.00011 0.00002 0.00021 0.00023 0.00042 0.00247 0.00233 0.00224 0.00210 -0.00021 -0.00006 -0.00007 0.00008 0.00014 0.00011 0.00000 -0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00007 -0.00011 0.00000 -0.00004 0.00078 0.00076 0.00078 0.00072 0.00069 0.00071 0.00010 0.00008 0.00016 0.00015 0.00003 0.00007 -0.00005 -0.00001 0.00008 0.00002 -0.00007 -0.00013 0.00006 0.00002 0.00009 0.00005 -0.00003 -0.00008 0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00006 0.00013 0.00016 -0.00007 0.00004 -0.00003 -0.00009 -0.00003 0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00005 -0.00007 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00008 0.00008 -0.00002 0.00005 -0.00003 -0.00014 0.00003 0.00011 -0.00011 -0.00017 0.00027 0.00008 -0.00034 0.00026 0.00010 -0.00002 -0.00008 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00006 0.00009 -0.00016 0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00009 -0.00013 -0.00022 -0.00254 -0.00274 -0.00253 -0.00273 -0.00014 -0.00024 -0.00016 -0.00025 0.00006 0.00014 0.00007 0.00015 -0.00016 -0.00027 0.00003 -0.00008 0.00018 0.00029 0.00029 0.00040 0.00186 0.00171 0.00174 0.00160 -0.00020 -0.00012 -0.00006 0.00002 0.00014 0.00006 0.00000 -0.00008 -0.00001 0.00003 -0.00010 -0.00005 -0.00007 -0.00010 0.00001 -0.00001 0.00087 0.00084 0.00087 0.00078 0.00075 0.00079 0.00013 0.00009 0.00023 0.00018 0.00004 0.00007 -0.00004 -0.00001 0.00007 0.00001 -0.00001 -0.00007 0.00005 0.00000 0.00013 0.00007 -0.00002 -0.00007 0.00004 0.00000 -0.00004 0.00001 0.00002 0.00007 2.75873 2.66089 2.57946 2.76413 2.68474 2.68905 2.62402 2.72270 2.79256 2.05272 2.68367 2.68813 2.68187 2.68562 2.86793 2.66239 2.07066 2.65812 2.06810 2.07181 2.07266 2.66688 2.07026 2.66220 2.06858 2.09070 2.08478 2.09047 2.67157 2.07034 2.67559 2.07027 2.07038 1.90131 1.82813 2.10610 2.10654 2.07054 2.04587 1.89207 2.34524 1.94803 2.09286 2.24229 1.85524 2.21267 2.21527 2.10723 2.10014 2.07582 2.05778 2.11710 2.10831 2.10311 2.09436 2.08572 2.10089 2.08034 2.10196 2.11588 2.08339 2.08392 2.11817 2.08229 2.08272 2.10368 2.09696 2.08254 2.10154 2.07497 2.10668 1.94119 1.94772 1.94165 1.88125 1.86685 1.88171 2.09787 2.09004 2.09528 2.10018 2.08899 2.09401 2.08729 2.09749 2.09841 -0.00002 -3.14055 0.00015 -0.00011 3.14008 -3.12055 0.02222 0.02086 -3.11956 -3.14156 0.00149 0.00022 -3.13993 -3.14154 0.00041 -0.00012 -3.14136 -0.00021 -3.13903 3.14028 0.00146 0.00021 3.13902 -3.13984 -0.00103 -3.13785 0.00263 0.00208 -3.14062 3.14017 -0.00096 -0.00033 -3.14145 -3.14018 0.00078 0.00032 3.14128 -0.00012 3.14090 3.14086 -0.00131 0.00021 3.14137 -3.14077 0.00039 -2.08762 0.01392 2.11635 1.05334 -3.12831 -1.02588 -0.00009 -3.14111 3.14005 -0.00096 -0.00009 -3.14125 3.14115 -0.00002 0.00010 3.14159 3.14123 -0.00046 -0.00008 3.14133 -3.14104 0.00037 0.00014 -3.14155 -3.14135 0.00014 -0.00015 3.14155 -3.14156 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.005826 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 2 4 5 4 9 10 6 6 7 19 13 14 11 12 15 11 20 12 21 22 23 16 24 17 25 26 27 28 18 29 18 30 31 1.4599 1.408 1.3649 1.4628 1.4207 1.423 1.3886 1.4408 1.4777 1.0863 1.4201 1.4225 1.4192 1.4212 1.5176 1.4089 1.0957 1.4066 1.0944 1.0964 1.0968 1.4113 1.0956 1.4088 1.0947 1.1064 1.1032 1.1062 1.4138 1.0956 1.4159 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 1 4 4 9 1 1 3 2 2 6 4 4 5 5 5 13 11 11 12 3 3 11 3 3 12 8 8 9 8 8 10 7 7 16 7 7 17 8 8 8 26 26 27 13 13 18 14 14 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 10 10 3 6 6 6 7 7 5 19 19 13 14 14 12 15 15 11 20 20 12 21 21 9 22 22 10 23 23 16 24 24 17 25 25 26 27 28 27 28 28 18 29 29 18 30 30 17 31 31 108.9415 104.7397 120.6719 120.6928 118.6354 117.2279 108.406 134.3661 111.62 119.9218 128.4581 106.2928 126.7961 126.911 120.7297 120.3303 118.94 117.9015 121.3005 120.7981 120.4971 120.0007 119.5022 120.3717 119.1938 120.4344 121.2329 119.3678 119.3993 121.3614 119.3058 119.3328 120.5285 120.1417 119.3298 120.4086 118.8858 120.7056 111.2233 111.5931 111.2482 107.7898 106.9623 107.8141 120.2 119.7486 120.0514 120.329 119.6914 119.9796 119.594 120.1765 120.2296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 2 2 1 1 9 9 10 10 4 4 10 10 4 4 9 9 1 1 3 3 2 2 7 7 2 2 6 6 5 5 14 14 5 5 13 13 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 20 20 3 3 21 21 7 7 24 24 7 7 25 25 13 13 29 29 14 14 30 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 2 4 4 5 5 4 4 4 4 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 3 6 6 7 1 6 1 6 11 20 11 20 12 21 12 21 5 19 5 19 4 19 4 19 13 14 13 14 16 24 16 24 17 25 17 25 9 22 9 22 10 23 10 23 26 27 28 26 27 28 8 22 8 22 8 23 8 23 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -0.0026 -179.937 0.0036 0.0007 179.9264 -178.6488 1.43 1.3397 -178.5814 -179.9898 0.0989 0.0214 -179.8899 -180.0001 0.0156 -0.0113 -179.9956 -0.0031 -179.8376 179.923 0.0885 0.0015 179.8357 -179.9163 -0.082 -179.8924 0.0522 0.0194 -180.0359 179.9301 -0.0479 -0.0153 -179.9933 -179.9272 0.0412 0.0184 179.9868 -0.006 179.9586 179.9633 -0.0721 0.0162 179.9928 -179.9532 0.0234 -119.6613 0.7494 121.2082 60.3071 -179.2822 -58.8234 -0.0128 -179.9774 179.8989 -0.0657 -0.0076 -179.9842 179.9765 -0.0001 0.0015 179.9995 179.9797 -0.0223 -0.0078 179.9849 -179.9756 0.0171 0.0093 -179.9938 -179.9887 0.0082 -0.0061 179.9969 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,6,8,7,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;;s1s3;s2;s4s5;s5;;s3;s3;s8s9;s8s10;s7;s7;s8;s13;s14;s16s17;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.381189 0.000000 2.426645 3.603202 0.000000 1.413247 2.262583 1.451093 0.000000 2.213199 1.344863 3.696014 2.249677 0.000000 2.264138 2.282187 2.615144 1.373828 1.453048 0.000000 3.628054 2.484439 5.100514 3.675257 1.466156 2.607884 0.000000 5.043178 6.342026 2.811429 4.262517 6.503939 5.329113 7.887836 0.000000 3.720943 4.735403 1.405820 2.475279 4.502648 3.149996 5.755683 2.428701 0.000000 2.785364 4.153300 1.408293 2.481863 4.633326 3.821973 6.094248 2.428029 2.430663 0.000000 4.851047 5.994106 2.427514 3.753932 5.872010 4.540823 7.147667 1.404018 1.394989 2.799741 0.000000 4.175838 5.544204 2.427886 3.756493 5.970476 5.027749 7.420347 1.406695 2.800751 1.392153 2.427049 0.000000 4.652175 3.680509 5.690133 4.379229 2.485817 3.107003 1.405134 8.360373 6.090604 6.824015 7.464158 8.070729 0.000000 4.316635 3.001046 6.125352 4.685647 2.489191 3.802286 1.405101 8.925310 6.892048 6.983406 8.270812 8.344592 2.432318 0.000000 6.496371 7.815319 4.303970 5.755061 7.995982 6.803883 9.374493 1.492574 3.799271 3.790283 2.518529 2.508807 9.812483 10.414565 0.000000 5.955644 4.864022 7.077697 5.759598 3.765478 4.479790 2.424589 9.737117 7.435088 8.212685 8.801893 9.464726 1.396627 2.800434 11.181950 0.000000 5.699016 4.375246 7.431056 5.995343 3.768183 4.985589 2.425063 10.224653 8.102274 8.345513 9.493085 9.698783 2.800849 1.397067 11.712040 2.422549 0.000000 6.396059 5.145669 7.844017 6.447461 4.266286 5.260925 2.800140 10.590000 8.340354 8.888729 9.730408 10.201311 2.423766 2.423412 12.062013 1.399077 1.398439 0.000000 3.310886 3.304736 3.090938 2.211236 2.249319 1.070292 2.963112 5.526251 3.150470 4.443936 4.510128 5.489220 3.014937 4.247747 6.939272 4.310232 5.243761 5.270892 0.000000 4.086977 4.842417 2.167474 2.696572 4.307044 2.863597 5.371712 3.414741 1.090110 3.420523 2.155679 3.890857 5.518055 6.568972 4.672635 6.797188 7.671677 7.771989 2.512667 0.000000 2.412659 3.763067 2.166500 2.698539 4.536320 4.057230 5.988687 3.420197 3.419220 1.092783 3.892507 2.160115 6.867077 6.727694 4.667657 8.226501 8.111534 8.776264 4.869422 4.321576 0.000000 5.821170 6.885128 3.411664 4.625548 6.614226 5.212338 7.791826 2.164664 2.152138 3.888451 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13256 0.85895 0.97493 0.90889 0.99668 1.13737 1.23841 0.21525 0.29952 0.44203 1.16015 0.82978 0.92635 0.80611 0.73913 1.11875 0.92738 0.02546 0.23559 0.28009 1.17427 0.81385 0.75342 0.43814 0.89710 0.93309 0.81239 -0.10265 -0.22068 0.19168 1.17443 0.81370 0.77825 0.36622 0.96474 0.75380 0.82854 -0.11737 -0.00999 0.20972 1.17436 0.81379 0.77104 0.40727 0.94164 0.85273 0.80190 -0.10600 0.02228 0.25164 1.17422 0.81404 0.74063 0.56043 0.88786 0.95611 0.83033 0.05922 0.21752 0.26507 1.17430 0.81384 0.75592 0.43334 0.89880 0.90828 0.82144 -0.11673 -0.14980 0.09630 1.17440 0.81401 0.76140 0.36195 0.91389 0.91722 0.75637 -0.11686 -0.22924 0.18229 1.17435 0.81397 0.75172 0.54542 0.93923 0.92007 0.76921 0.10015 0.11876 0.23246 1.17435 0.81398 0.75196 0.54851 0.93119 0.93791 0.75901 0.04021 0.17103 0.22510 1.17436 0.81400 0.75129 0.54091 0.92405 0.92938 0.77602 0.11179 0.18127 0.24333 1.17435 0.81400 0.74932 0.55787 0.93474 0.92309 0.77482 0.10251 0.10233 0.23675 1.17435 0.81398 0.75210 0.54809 0.93593 0.89225 0.80166 0.10206 0.14880 0.21935 1.17436 0.81398 0.75393 0.54884 0.92145 0.90944 0.79344 0.06138 0.19525 0.21454 1.17416 0.81429 0.72419 0.72553 0.88480 0.93707 0.92931 0.14790 0.25692 0.22903 1.17438 0.81410 0.75461 0.51563 0.91956 0.90689 0.79655 -0.01149 0.16586 0.20913 1.17439 0.81411 0.75540 0.51687 0.93085 0.89706 0.79389 0.05920 0.07815 0.21024 1.17439 0.81413 0.75679 0.51641 0.94102 0.88865 0.78868 0.14772 0.03347 0.17653 0.51675 0.21230 0.51966 0.24897 0.51388 0.21659 0.51950 0.23985 0.51880 0.24093 0.51963 0.23850 0.51443 0.21966 0.50959 0.25535 0.51368 0.25792 0.50969 0.25585 0.51912 0.24865 0.51877 0.24705 0.51896 0.24639 1.4757 -3.2058 0.3381 3.5453 -76.6917 -100.7830 -108.7683 2.9554 -1.6692 2.2805 18.7227 -5.3687 -13.3540 2.9554 -1.6692 2.2805 3.8198 -15.8253 -5.9621 2.4295 -4.8957 8.0609 -6.2107 5.1356 -0.8524 -22.6960 -7612.2550 -789.9517 -201.4470 49.3135 -78.2535 27.2846 -4.3023 -5.7379 -8.8166 -1491.1891 -1600.6967 -166.7506 45.4943 10.5172 1.3381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,6,8,7,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;;s1s3;s2;s4s5;s5;;s3;s3;s8s9;s8s10;s7;s7;s8;s13;s14;s16s17;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459891 0.000000 2.450878 3.701202 0.000000 1.408016 2.334151 1.462756 0.000000 2.237904 1.364908 3.718361 2.264239 0.000000 2.268365 2.321217 2.628410 1.388622 1.440804 0.000000 3.656260 2.461485 5.140487 3.709400 1.477742 2.628314 0.000000 5.128391 6.501673 2.865773 4.328528 6.578234 5.391334 7.977370 0.000000 3.760043 4.838386 1.420682 2.505626 4.521737 3.166882 5.794099 2.464261 0.000000 2.833603 4.281907 1.423001 2.507893 4.690751 3.859752 6.165254 2.465592 2.445596 0.000000 4.907209 6.117619 2.456605 3.796900 5.908070 4.572959 7.201063 1.419181 1.408893 2.817855 0.000000 4.240163 5.687281 2.455113 3.795680 6.035212 5.072599 7.499000 1.421193 2.815235 1.406619 2.433417 0.000000 4.745243 3.754544 5.727356 4.428606 2.518957 3.100882 1.420118 8.428511 6.063674 6.935098 7.454510 8.173308 0.000000 4.307092 2.877270 6.208723 4.746067 2.515999 3.887475 1.422495 9.074380 7.029348 7.053074 8.421562 8.438776 2.448522 0.000000 6.609172 8.002505 4.383404 5.846159 8.094718 6.889686 9.487441 1.517644 3.858774 3.854914 2.560320 2.555724 9.898268 10.592018 0.000000 6.050345 4.919896 7.138582 5.828927 3.813653 4.511620 2.458568 9.829819 7.445960 8.336633 8.826206 9.583598 1.411278 2.825487 11.291748 0.000000 5.710811 4.285986 7.527209 6.070667 3.808865 5.081227 2.457026 10.385757 8.248053 8.432258 9.653477 9.808099 2.822906 1.408813 11.901355 2.445500 0.000000 6.460042 5.138367 7.935934 6.532441 4.321534 5.340036 2.843797 10.731222 8.435921 9.006121 9.839616 10.327879 2.449010 2.450298 12.225979 1.413752 1.415874 0.000000 3.321918 3.362770 3.067123 2.217028 2.266226 1.086262 3.026050 5.532138 3.108647 4.447463 4.481679 5.488816 2.983313 4.421326 6.965127 4.344580 5.430052 5.405778 0.000000 4.126144 4.934030 2.185348 2.732299 4.315747 2.877182 5.401137 3.449994 1.095749 3.443248 2.169366 3.910927 5.430069 6.736844 4.728773 6.760443 7.845239 7.862200 2.458020 0.000000 2.462241 3.896128 2.177573 2.720315 4.609437 4.101337 6.072840 3.456393 3.436166 1.094388 3.912240 2.176194 7.030921 6.764911 4.730992 8.394581 8.170657 8.901644 4.890608 4.347602 0.000000 5.880558 7.006274 3.445001 4.672536 6.644415 5.242744 7.838583 2.177657 2.168759 3.914200 1.096363 3.430000 7.916213 9.129887 2.766441 9.237915 10.293446 10.348387 4.942975 2.486699 5.008579 0.000000 4.869830 6.328525 3.444296 4.672294 6.846902 6.008332 8.323691 2.179163 3.912033 2.166368 3.429679 1.096813 9.095670 9.160042 2.757053 10.499663 10.552784 11.166540 6.508475 5.007736 2.498323 4.340109 0.000000 4.796613 4.101376 5.287635 4.161141 2.744407 2.772520 2.186203 7.823401 5.388626 6.604240 6.737379 7.737220 1.095563 3.445894 9.247077 2.169487 3.918419 3.436563 2.291835 4.627945 6.868013 7.090726 8.724480 0.000000 3.968683 2.517477 6.154593 4.718441 2.716087 4.156600 2.173977 8.993354 7.154930 6.798369 8.503055 8.204262 3.436136 1.094659 10.501902 3.920095 2.181279 3.446290 4.898700 7.027778 6.350906 9.308766 8.819465 4.346078 0.000000 6.988897 8.399802 4.892012 6.329190 8.572868 7.422529 9.981562 2.177825 4.503737 4.212647 3.289876 2.882182 10.445896 11.040669 1.106358 11.841251 12.365974 12.738146 7.553526 5.400351 4.973392 3.531123 2.822741 9.829158 10.900549 0.000000 7.264860 8.596057 4.900967 6.339029 8.527983 7.227624 9.855034 2.180066 4.074077 4.644949 2.667536 3.475110 10.116817 11.043677 1.103228 11.480467 12.301666 12.507081 7.137930 4.749022 5.611318 2.411804 3.827889 9.370503 11.053040 1.785208 0.000000 6.978377 8.393268 4.892950 6.330273 8.576931 7.432663 9.989668 2.178045 4.510750 4.206670 3.298894 2.872745 10.462953 11.043414 1.106238 11.860210 12.372191 12.751829 7.573325 5.409886 4.964137 3.545299 2.805035 9.851398 10.896481 1.778177 1.785388 0.000000 6.919216 5.887178 7.747487 6.532901 4.691128 5.162913 3.448296 10.314756 7.875676 9.022558 9.211062 10.202117 2.174039 3.921074 11.732931 1.095591 3.440120 2.179522 4.783376 7.076419 9.181542 9.504703 11.166446 2.491554 5.015669 12.310029 11.825090 12.334360 0.000000 6.387214 4.929410 8.377391 6.914653 4.685417 6.031908 3.447131 11.243147 9.188554 9.180797 10.585421 10.576258 3.918440 2.171161 12.760750 3.439247 1.095537 2.180617 6.461853 8.846680 8.816813 11.270275 11.256823 5.013956 2.510447 13.196967 13.213300 13.199811 4.347237 0.000000 7.548212 6.209375 9.020989 7.624171 5.417136 6.415362 3.939400 11.803576 9.484955 10.101037 10.883793 11.419718 3.442028 3.442860 13.292848 2.180872 2.183354 1.095603 6.424114 8.871663 9.993735 11.357436 12.261895 4.339921 4.352868 13.809598 13.549605 13.824839 2.513119 2.514906 0.000000 1.7258349 0.1517502 0.1396115 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7597 LenP2D= 24894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.183946659737 -746.236833523087 -0.052886863350 -746.360840988264 -0.124007465177 -746.021410522032 0.339430466232 -746.411930677577 -0.390520155546 -746.441900068030 -0.029969390452 -746.443276371894 -0.001376303864 -746.443359746807 -0.000083374913 -746.443371783259 -0.000012036452 -746.443376205794 -0.000004422535 -746.443446657356 -0.000070451562 -746.443446510071 0.000000147285 -746.443446820698 -0.000000310627 -746.443446874838 -0.000000054140 -746.443446881718 -0.000000006880 -746.443446881873 -0.000000000155 -746.443446881904 -0.000000000032 -746.443446881901 0.000000000003 -746.443446882 18 7.434489016477e+02 -3.978462822894e+03 1.367391430496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.80594500e-01 -1.26126001e+00 1.33018992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024111233 -0.008316795 0.001283093 -0.047092498 0.028376202 -0.001881904 -0.008500163 -0.000985441 0.000234587 0.013775172 0.000686104 -0.000421040 0.017391589 -0.017240483 0.001648972 -0.012279735 0.008967168 -0.002577399 0.010235090 0.008149369 -0.000304999 0.006919797 -0.001986148 0.000240573 -0.004185242 -0.006443462 0.001054176 -0.003082683 0.011239519 -0.002058123 -0.000527802 -0.004291849 0.000762977 0.000700305 0.002519868 -0.000438556 0.003891617 -0.005107518 -0.001124324 -0.000104514 0.008999639 0.002766291 0.012789822 -0.002282010 0.000326165 -0.002254470 -0.009361777 -0.003816191 -0.005325234 0.007517813 0.004005811 -0.010700992 -0.003303844 -0.000095336 0.001640722 -0.011428389 0.001413840 -0.002490670 -0.002719007 0.000895703 -0.000938413 0.000576609 -0.000161819 0.002530005 -0.003990083 0.000880015 0.003452136 0.003325620 -0.000852673 0.003044619 -0.002342112 -0.002317468 0.002124223 0.001346149 0.000653656 0.002350566 0.002860500 0.002236681 -0.000743000 -0.003881848 0.000851503 0.002195589 0.001760992 -0.003262030 -0.001393434 -0.003928137 -0.001937040 -0.002930618 0.002583454 0.001913589 -0.004603019 -0.001300102 0.000081273 0.047092498 0.008169640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.452710961276 -746.452913400221 -0.000202438945 -746.452912502171 0.000000898049 -746.452913919606 -0.000001417435 -746.452900353530 0.000013566076 -746.452900461072 -0.000000107542 -746.452900454846 0.000000006226 -746.452900576785 -0.000000121940 -746.452900592971 -0.000000016185 -746.452900593160 -0.000000000189 -746.452900593182 -0.000000000023 -746.452900593189 -0.000000000007 -746.452900593 12 7.426680988076e+02 -3.954171640880e+03 1.355744933537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842037 -14.046072 -9.978098 -9.950709 -9.934043 -9.929302 -9.927923 -9.920257 -9.918516 -9.915137 -9.915110 -9.914770 -9.913237 -9.912757 -9.912612 -9.911073 -9.908609 -9.900616 -1.034215 -0.812697 -0.793003 -0.774443 -0.740804 -0.701785 -0.688078 -0.683196 -0.680332 -0.636540 -0.581873 -0.569963 -0.557038 -0.546795 -0.525606 -0.508878 -0.489373 -0.455592 -0.431982 -0.427362 -0.420679 -0.410839 -0.407206 -0.399634 -0.384886 -0.381887 -0.381282 -0.378728 -0.371756 -0.348358 -0.341625 -0.334632 -0.327562 -0.320363 -0.312100 -0.307071 -0.304184 -0.282632 -0.260094 -0.254450 -0.236904 -0.232340 -0.218678 -0.204501 -0.087379 -0.064270 -0.046733 -0.041948 -0.000785 0.018799 0.032373 0.073352 0.084039 0.094351 0.099663 0.104472 0.111343 0.114394 0.127912 0.128127 0.133100 0.141124 0.149109 0.150612 0.164818 0.173325 0.173810 0.185834 0.189755 0.201981 0.207348 0.211475 0.221696 0.225863 0.231990 0.239874 0.246319 0.256120 0.257207 0.265406 0.272220 0.278378 0.284626 0.299269 0.308708 0.316221 0.319694 0.326790 0.334464 0.336053 0.341891 0.345144 0.352457 0.355550 0.358740 0.364584 0.380663 0.383196 0.383647 0.386030 0.389564 0.392552 0.399884 0.405839 0.413273 0.417071 0.421918 0.427867 0.431544 0.435147 0.448894 0.457254 0.474252 0.480420 0.494033 0.497517 0.505195 0.527483 0.529242 0.559125 0.567495 0.582023 0.597807 0.600599 0.602872 0.623498 0.632634 0.655723 0.662617 0.663858 0.704003 0.710108 0.731315 0.742345 0.753331 0.756957 0.761763 0.834593 0.877396 0.892860 0.909765 0.915785 0.930336 0.947261 0.963419 0.971273 0.989452 0.996152 1.019978 1.036446 1.046061 1.056371 1.057790 1.068778 1.098386 1.135774 1.142102 1.158750 1.205652 1.225153 1.246086 1.259136 1.280260 1.304480 1.352734 1.390989 1.434015 1.468466 1.493582 1.774605 22.253118 22.411379 22.478559 22.511373 22.551399 22.562874 22.574609 22.602718 22.637532 22.656268 22.678419 22.705027 22.722730 22.743023 22.773754 22.785627 31.503662 41.515319 29.115661 22.047435 15.953271 15.951933 15.953738 15.954065 15.956544 15.954415 15.952366 15.954362 15.954278 15.954759 15.955453 15.956214 15.954637 15.955690 15.954396 15.955976 2.400475 1.925544 1.538409 1.678514 1.711553 1.660627 1.625102 1.674327 1.620605 1.537244 1.603484 1.611359 1.477544 1.533245 1.663295 1.464488 1.157669 1.224154 1.363547 1.364359 1.387945 1.397975 1.420864 1.426736 1.298870 1.329359 0.929666 1.199160 1.455483 1.221886 0.995460 2.044049 1.095414 1.511509 1.569261 1.392174 1.463547 1.397429 1.380454 2.074257 1.135320 1.137206 1.329583 1.469707 1.785714 1.433168 1.379540 1.391362 1.745074 2.993929 1.650467 1.264250 1.162410 1.128547 1.718395 1.581593 1.635328 1.792725 1.134143 1.124357 1.194531 1.281185 1.201819 1.260679 1.412580 1.235225 0.972956 1.054836 1.237714 1.049531 1.538554 1.434092 1.490533 1.254667 1.303143 1.411056 1.579456 1.319202 1.144063 1.244491 1.310267 1.448137 1.796388 1.341333 1.853317 1.385220 1.645902 1.338854 1.574329 1.354672 1.701648 1.818788 1.742848 1.464349 2.112010 1.787160 1.780976 1.720600 1.495350 1.801125 2.053766 1.497702 2.009211 2.003456 2.180689 2.143361 1.470518 2.133633 1.509538 2.196530 2.417427 1.534564 2.106406 1.532417 1.543171 1.938080 2.195818 1.501825 2.466399 2.420885 2.435310 2.289047 1.972791 2.706145 2.447253 3.500181 2.699294 1.743509 2.295272 2.778199 2.400403 2.395521 2.386156 2.242969 2.238010 2.576539 2.222038 2.472442 3.023047 2.846974 2.969358 2.813119 2.961048 2.786153 2.908661 2.872974 2.916879 2.922553 2.970677 3.008237 3.024358 2.709858 2.705426 2.619330 2.768441 2.689679 2.825882 2.753688 2.643816 2.769342 2.797682 2.634407 2.773615 2.776910 2.772959 3.191011 3.793956 2.945767 2.982133 5.284495 57.412725 57.407070 57.409753 57.414809 57.406107 57.407419 57.407739 57.402510 57.390965 57.393663 57.396604 57.397227 57.397407 57.392716 57.381039 57.380540 80.065183 105.840589 7.426680988076D+02 PT2308.500S 2018-04-22T09:44:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.204593 -0.048795 0.309401 0.237952 0.069347 -0.505430 0.364316 0.464563 -0.365339 -0.353239 -0.446374 -0.369783 -0.388576 -0.386597 -0.823201 -0.245223 -0.230177 -0.237783 0.270954 0.231370 0.269529 0.240650 0.240266 0.241873 0.265903 0.235059 0.228404 0.234460 0.232231 0.234180 0.234651 0.00000 -9.92930 -9.92792 -9.92026 -9.91852 -9.91514 -9.91511 -9.91477 -9.91324 -9.91276 -9.91261 -9.91107 -9.90861 -9.90062 -1.03421 -0.81270 -0.79300 -0.77444 -0.74080 -0.70179 -0.68808 -0.68320 -0.68033 -0.63654 -0.58187 -0.56996 -0.55704 -0.54680 -0.52561 -0.50888 -0.48937 -0.45559 -0.43198 -0.42736 -0.42068 -0.41084 -0.40721 -0.39963 -0.38489 -0.38189 -0.38128 -0.37873 -0.37176 -0.34836 -0.34163 -0.33463 -0.32756 -0.32036 -0.31210 -0.30707 -0.30418 -0.28263 -0.26009 -0.25445 -0.23690 -0.23234 -0.21868 -0.20450 -0.08738 -0.06427 -0.04673 -0.04195 -0.00078 0.01880 0.03237 0.07335 0.08404 0.09435 0.09966 0.10447 0.11134 0.11439 0.12791 0.12813 0.13310 0.14112 0.14911 0.15061 0.16482 0.17333 0.17381 0.18583 0.18975 0.20198 0.20735 0.21147 0.22170 0.22586 0.23199 0.23987 0.24632 0.25612 0.25721 0.26541 0.27222 0.27838 0.28463 0.29927 0.30871 0.31622 0.31969 0.32679 0.33446 0.33605 0.34189 0.34514 0.35246 0.35555 0.35874 0.36458 0.38066 0.38320 0.38365 0.38603 0.38956 0.39255 0.39988 0.40584 0.41327 0.41707 0.42192 0.42787 0.43154 0.43515 0.44889 0.45725 0.47425 0.48042 0.49403 0.49752 0.50520 0.52748 0.52924 0.55912 0.56750 0.58202 0.59781 0.60060 0.60287 0.62350 0.63263 0.65572 0.66262 0.66386 0.70400 0.71011 0.73132 0.74234 0.75333 0.75696 0.76176 0.83459 0.87740 0.89286 0.90977 0.91579 0.93034 0.94726 0.96342 0.97127 0.98945 0.99615 1.01998 1.03645 1.04606 1.05637 1.05779 1.06878 1.09839 1.13577 1.14210 1.15875 1.20565 1.22515 1.24609 1.25914 1.28026 1.30448 1.35273 1.39099 1.43401 1.46847 1.49358 1.77460 22.25312 22.41138 22.47856 22.51137 22.55140 22.56287 22.57461 22.60272 22.63753 22.65627 22.67842 22.70503 22.72273 22.74302 22.77375 22.78563 31.50366 41.51532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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1.16037 0.82956 0.93883 0.85457 0.69112 1.08627 0.93665 0.04930 0.22753 0.29930 1.17431 0.81388 0.75176 0.46204 0.88841 0.93040 0.80389 -0.10470 -0.24128 0.21759 1.17446 0.81371 0.77769 0.37911 0.95674 0.75945 0.81467 -0.12467 -0.00352 0.20559 1.17439 0.81376 0.77187 0.41440 0.93863 0.85508 0.78929 -0.10302 0.00230 0.23588 1.17423 0.81404 0.73836 0.56728 0.88182 0.94912 0.83533 0.04787 0.19417 0.27210 1.17434 0.81384 0.75359 0.46606 0.89222 0.92736 0.78782 -0.11199 -0.24519 0.21312 1.17445 0.81403 0.76012 0.39296 0.90370 0.91538 0.74305 -0.11167 -0.23119 0.20266 1.17438 0.81399 0.75124 0.55809 0.93166 0.92038 0.75937 0.09525 0.10991 0.24109 1.17438 0.81400 0.75220 0.55871 0.92238 0.94216 0.74718 0.04314 0.16605 0.23096 1.17440 0.81402 0.75108 0.55274 0.91554 0.93037 0.76522 0.10026 0.17078 0.25073 1.17438 0.81403 0.74914 0.57023 0.92698 0.92360 0.76353 0.09882 0.09120 0.24550 1.17438 0.81400 0.75098 0.56101 0.93223 0.92025 0.76021 0.08178 0.12009 0.24758 1.17438 0.81401 0.75313 0.56198 0.91785 0.94784 0.74530 0.03483 0.18106 0.22554 1.17419 0.81432 0.72327 0.73256 0.87255 0.93392 0.92624 0.14852 0.25359 0.22817 1.17441 0.81411 0.75370 0.53135 0.91370 0.93756 0.75456 -0.01009 0.13423 0.24521 1.17441 0.81413 0.75419 0.53417 0.92938 0.92525 0.75033 0.05893 0.04652 0.24591 1.17443 0.81415 0.75674 0.53035 0.93833 0.91191 0.74836 0.14124 -0.02178 0.24232 0.51111 0.24244 0.51703 0.25764 0.51258 0.21951 0.51617 0.24994 0.51546 0.25071 0.51818 0.26167 0.51232 0.21570 0.50697 0.25825 0.51125 0.26235 0.50708 0.25849 0.51601 0.25629 0.51575 0.25402 0.51565 0.25330 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.226693 -0.073498 0.303698 0.246764 0.107411 -0.474321 0.328818 0.436530 -0.355358 -0.351159 -0.425137 -0.357410 -0.362510 -0.355932 -0.807332 -0.248728 -0.233222 -0.236044 0.246451 0.225327 0.267913 0.233894 0.233827 0.220145 0.271980 0.234779 0.226399 0.234430 0.227703 0.230232 0.231045 0.00000 6.54123477e-01 -1.27395224e+00 -7.63576099e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6626 -3.2381 -0.1941 3.6451 -74.8758 -98.7774 -111.8215 2.1623 0.1775 0.9004 20.2824 -3.6192 -16.6633 2.1623 0.1775 0.9004 10.2386 -19.2949 -13.6784 -3.3559 -0.5900 -2.6634 2.4638 5.5725 -6.3719 0.5357 -7705.4690 -838.5026 -134.0822 21.6173 9.5488 36.5798 -20.0299 13.4275 -29.2661 -1495.5052 -1685.5762 -184.9133 13.6781 4.0337 3.9363 0 -746.4529006 6.442E-9 2.062E-5 15.0794917,-2.690762,-12.3887297,1.6076427,0.1319408,0.6693918 C01 [X(C16H13N1O1)] 0.6541235 -1.2739522 -0.0763576 @ 0.000052320 -0.000035790 0.000000156 0.000004685 -0.000005814 -0.000000036 0.000014899 0.000010507 -0.000010323 -0.000103586 0.000034024 0.000037382 -0.000030808 0.000023829 0.000006713 0.000039517 -0.000029537 -0.000049024 -0.000000994 -0.000002037 -0.000003229 -0.000008384 0.000011099 0.000001269 0.000016380 0.000005494 0.000026892 -0.000019911 -0.000024861 -0.000036060 0.000002710 -0.000020024 0.000010271 0.000027788 -0.000000711 -0.000014007 0.000001665 0.000012157 0.000011358 -0.000020095 -0.000003441 -0.000014488 -0.000048841 0.000014510 -0.000002305 0.000008807 -0.000007568 0.000012777 0.000035671 -0.000001044 -0.000005094 0.000003820 -0.000008191 0.000005664 0.000042655 0.000019223 -0.000000315 0.000000100 0.000003604 0.000015204 0.000004172 0.000004818 -0.000006177 -0.000003805 0.000010176 0.000007083 -0.000008388 -0.000007108 -0.000007357 -0.000032349 -0.000001149 0.000008060 -0.000011578 -0.000006103 -0.000008290 0.000004074 -0.000008191 0.000000060 0.000018470 0.000007449 0.000002449 0.000005201 -0.000006276 0.000004821 0.000000944 0.000010847 0.000010242 -0.000000264 -0.000002367 -0.000006303 0.000005125 0.000002475 0.000002610 222.1772999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,6,8,7,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;;s1s3;s2;s4s5;s5;;s3;s3;s8s9;s8s10;s7;s7;s8;s13;s14;s16s17;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296680 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,6,8,7,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;;s1s3;s2;s4s5;s5;;s3;s3;s8s9;s8s10;s7;s7;s8;s13;s14;s16s17;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9435.inp" -scrdir="/scratch/" chk=000296680-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 000296680 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000026 0.124497 0.030278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.200879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.3057339307 206 484 206 62 62 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,6,8,7,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;;s1s3;s2;s4s5;s5;;s3;s3;s8s9;s8s10;s7;s7;s8;s13;s14;s16s17;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459890 0.000000 2.450879 3.701202 0.000000 1.408016 2.334151 1.462756 0.000000 2.237904 1.364908 3.718362 2.264240 0.000000 2.268365 2.321216 2.628410 1.388622 1.440804 0.000000 3.656260 2.461485 5.140488 3.709401 1.477742 2.628314 0.000000 5.128392 6.501673 2.865773 4.328528 6.578235 5.391334 7.977370 0.000000 3.760043 4.838385 1.420681 2.505626 4.521737 3.166881 5.794099 2.464262 0.000000 2.833603 4.281906 1.423001 2.507892 4.690751 3.859751 6.165253 2.465592 2.445595 0.000000 4.907209 6.117618 2.456604 3.796899 5.908070 4.572958 7.201063 1.419181 1.408894 2.817855 0.000000 4.240164 5.687281 2.455113 3.795680 6.035213 5.072600 7.499000 1.421193 2.815236 1.406620 2.433417 0.000000 4.745243 3.754544 5.727356 4.428606 2.518957 3.100881 1.420118 8.428511 6.063674 6.935097 7.454509 8.173309 0.000000 4.307092 2.877270 6.208724 4.746068 2.515998 3.887475 1.422495 9.074380 7.029347 7.053074 8.421562 8.438777 2.448522 0.000000 6.609173 8.002505 4.383404 5.846159 8.094719 6.889686 9.487441 1.517644 3.858775 3.854915 2.560320 2.555724 9.898268 10.592018 0.000000 6.050345 4.919896 7.138583 5.828928 3.813653 4.511621 2.458568 9.829820 7.445960 8.336632 8.826206 9.583598 1.411279 2.825487 11.291748 0.000000 5.710810 4.285987 7.527209 6.070667 3.808864 5.081227 2.457026 10.385757 8.248052 8.432258 9.653477 9.808099 2.822906 1.408813 11.901355 2.445499 0.000000 6.460041 5.138367 7.935934 6.532441 4.321534 5.340036 2.843797 10.731222 8.435920 9.006121 9.839615 10.327879 2.449010 2.450298 12.225979 1.413752 1.415874 0.000000 3.321918 3.362770 3.067122 2.217027 2.266227 1.086261 3.026050 5.532138 3.108646 4.447462 4.481679 5.488816 2.983313 4.421325 6.965127 4.344580 5.430052 5.405778 0.000000 4.126144 4.934029 2.185347 2.732299 4.315747 2.877182 5.401137 3.449994 1.095748 3.443247 2.169365 3.910926 5.430068 6.736844 4.728773 6.760444 7.845238 7.862200 2.458020 0.000000 2.462242 3.896127 2.177574 2.720315 4.609438 4.101337 6.072840 3.456394 3.436166 1.094389 3.912240 2.176195 7.030921 6.764911 4.730993 8.394582 8.170657 8.901644 4.890608 4.347602 0.000000 5.880558 7.006273 3.445001 4.672535 6.644415 5.242743 7.838582 2.177658 2.168759 3.914200 1.096363 3.430000 7.916212 9.129887 2.766441 9.237915 10.293446 10.348387 4.942975 2.486698 5.008579 0.000000 4.869830 6.328524 3.444296 4.672293 6.846902 6.008332 8.323691 2.179162 3.912033 2.166368 3.429678 1.096813 9.095669 9.160042 2.757054 10.499663 10.552783 11.166539 6.508474 5.007736 2.498323 4.340109 0.000000 4.796613 4.101376 5.287635 4.161141 2.744407 2.772520 2.186203 7.823401 5.388625 6.604239 6.737379 7.737220 1.095563 3.445894 9.247077 2.169488 3.918419 3.436564 2.291835 4.627945 6.868014 7.090725 8.724479 0.000000 3.968683 2.517477 6.154593 4.718441 2.716086 4.156599 2.173976 8.993354 7.154930 6.798369 8.503054 8.204262 3.436136 1.094658 10.501902 3.920095 2.181279 3.446289 4.898700 7.027777 6.350906 9.308765 8.819464 4.346078 0.000000 6.988897 8.399801 4.892012 6.329190 8.572868 7.422529 9.981562 2.177824 4.503737 4.212647 3.289876 2.882182 10.445896 11.040669 1.106357 11.841252 12.365974 12.738145 7.553526 5.400351 4.973392 3.531124 2.822741 9.829158 10.900549 0.000000 7.264860 8.596056 4.900966 6.339029 8.527983 7.227624 9.855033 2.180065 4.074077 4.644949 2.667536 3.475110 10.116816 11.043677 1.103228 11.480467 12.301665 12.507080 7.137929 4.749021 5.611318 2.411804 3.827889 9.370502 11.053039 1.785209 0.000000 6.978378 8.393268 4.892950 6.330273 8.576932 7.432663 9.989669 2.178045 4.510751 4.206670 3.298894 2.872745 10.462953 11.043415 1.106238 11.860211 12.372191 12.751829 7.573325 5.409885 4.964137 3.545300 2.805036 9.851398 10.896481 1.778176 1.785388 0.000000 6.919216 5.887178 7.747487 6.532901 4.691128 5.162913 3.448296 10.314756 7.875676 9.022557 9.211062 10.202117 2.174039 3.921074 11.732931 1.095591 3.440120 2.179521 4.783377 7.076419 9.181542 9.504703 11.166445 2.491554 5.015668 12.310029 11.825090 12.334360 0.000000 6.387213 4.929410 8.377390 6.914653 4.685416 6.031907 3.447130 11.243147 9.188553 9.180796 10.585420 10.576258 3.918440 2.171161 12.760750 3.439247 1.095537 2.180616 6.461852 8.846679 8.816813 11.270274 11.256823 5.013956 2.510447 13.196967 13.213300 13.199810 4.347236 0.000000 7.548212 6.209375 9.020989 7.624172 5.417136 6.415362 3.939400 11.803577 9.484955 10.101037 10.883792 11.419719 3.442029 3.442860 13.292848 2.180872 2.183354 1.095603 6.424114 8.871663 9.993735 11.357435 12.261895 4.339921 4.352868 13.809597 13.549604 13.824839 2.513119 2.514906 0.000000 C16H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:15,18,16,17,13,14,11,12,9,10,6,8,7,3,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ON2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:s1;;s1s3;s2;s4s5;s5;;s3;s3;s8s9;s8s10;s7;s7;s8;s13;s14;s16s17;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7258351 0.1517502 0.1396115 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= 9045 NPrTT= 46777 LenC2= 7597 LenP2D= 24894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.210299807109 -746.250488262413 -0.040188455304 -746.365759886119 -0.115271623706 -746.080224298735 0.285535587383 -746.429316185080 -0.349091886344 -746.451009306921 -0.021693121841 -746.452822835325 -0.001813528404 -746.452949930093 -0.000127094768 -746.452956597628 -0.000006667535 -746.452958958156 -0.000002360528 -746.452919830195 0.000039127961 -746.452919544336 0.000000285859 -746.452920036289 -0.000000491954 -746.452920099708 -0.000000063419 -746.452920118010 -0.000000018302 -746.452920118615 -0.000000000605 -746.452920118668 -0.000000000053 -746.452920118694 -0.000000000026 -746.452920119 18 7.426679522425e+02 -3.954171217971e+03 1.355744611679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747307. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 8.17D+02 1.44D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.70D+02 3.48D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 8.84D-01 9.99D-02. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 4.22D-04 1.72D-03. 74 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 7.98D-08 3.47D-05. 15 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 5.83D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 1.45D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.634 1.881 174.700 -0.137 -0.170 75.646 586.712 7.809 413.544 -0.368 -0.307 114.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1725.100S 2018-04-22T09:52:03.000+02:00 -18.84204 -14.04608 -9.97811 -9.95071 -9.93405 -9.92931 -9.92793 -9.92026 -9.91852 -9.91514 -9.91511 -9.91477 -9.91324 -9.91276 -9.91262 -9.91108 -9.90861 -9.90061 -1.03422 -0.81270 -0.79300 -0.77445 -0.74081 -0.70179 -0.68808 -0.68320 -0.68034 -0.63654 -0.58188 -0.56997 -0.55704 -0.54680 -0.52561 -0.50888 -0.48938 -0.45560 -0.43198 -0.42736 -0.42068 -0.41084 -0.40721 -0.39964 -0.38489 -0.38189 -0.38128 -0.37873 -0.37176 -0.34836 -0.34163 -0.33464 -0.32757 -0.32036 -0.31210 -0.30707 -0.30419 -0.28264 -0.26010 -0.25445 -0.23691 -0.23234 -0.21868 -0.20450 -0.08738 -0.06427 -0.04674 -0.04195 -0.00079 0.01880 0.03237 0.07335 0.08403 0.09435 0.09966 0.10446 0.11134 0.11439 0.12791 0.12812 0.13309 0.14112 0.14911 0.15061 0.16481 0.17332 0.17380 0.18583 0.18973 0.20197 0.20734 0.21146 0.22169 0.22585 0.23198 0.23986 0.24631 0.25606 0.25720 0.26538 0.27217 0.27837 0.28462 0.29923 0.30869 0.31622 0.31971 0.32678 0.33445 0.33603 0.34188 0.34513 0.35245 0.35553 0.35873 0.36457 0.38065 0.38318 0.38365 0.38602 0.38956 0.39253 0.39989 0.40583 0.41327 0.41707 0.42191 0.42786 0.43154 0.43514 0.44889 0.45724 0.47425 0.48042 0.49402 0.49751 0.50520 0.52746 0.52924 0.55912 0.56750 0.58202 0.59780 0.60059 0.60288 0.62350 0.63263 0.65573 0.66263 0.66387 0.70401 0.71010 0.73131 0.74235 0.75332 0.75695 0.76177 0.83459 0.87739 0.89285 0.90975 0.91578 0.93032 0.94726 0.96341 0.97127 0.98942 0.99613 1.01998 1.03642 1.04605 1.05637 1.05779 1.06872 1.09836 1.13575 1.14209 1.15874 1.20565 1.22514 1.24609 1.25912 1.28025 1.30446 1.35272 1.39099 1.43400 1.46846 1.49358 1.77460 22.25311 22.41137 22.47855 22.51137 22.55139 22.56287 22.57461 22.60271 22.63753 22.65626 22.67841 22.70502 22.72272 22.74302 22.77375 22.78562 31.50366 41.51532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.226694 -0.073483 0.303664 0.246790 0.107388 -0.474323 0.328769 0.436576 -0.355229 -0.351243 -0.425192 -0.357459 -0.362455 -0.355955 -0.807346 -0.248743 -0.233213 -0.236030 0.246451 0.225288 0.267934 0.233922 0.233849 0.220139 0.271996 0.234776 0.226403 0.234428 0.227718 0.230231 0.231043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.226694 -0.073483 0.303664 0.246790 0.107388 -0.227872 0.328769 0.436576 -0.129941 -0.083309 -0.191270 -0.123610 -0.142316 -0.083959 -0.111739 -0.021025 -0.002982 -0.004987 0.00000 -6.59275981e-01 1.27336798e+00 1.44223238e-02 3.54634156e+02 1.88111563e+00 1.74699547e+02 -1.36760556e-01 -1.69593092e-01 7.56457318e+01 -19.1815 -1.6808 -0.0010 -0.0007 -0.0005 3.4800 15.7106 23.2036 32.2777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.6695 22.6846 32.2497 61.6261 62.1669 103.6450 161.7135 182.8529 222.7334 282.2554 313.2688 358.4572 387.2616 396.5566 400.3598 402.3312 492.2524 493.6635 501.0005 601.6448 616.4072 634.8722 639.2628 680.0377 681.3907 697.9465 722.7568 779.3898 789.6085 826.2926 835.0136 853.1402 853.6465 856.6743 917.2764 928.5421 932.7821 961.5161 983.7184 985.7227 985.9300 989.8381 997.6379 1003.6691 1019.3707 1025.8496 1047.6887 1071.1587 1090.0132 1126.4871 1174.8496 1192.5860 1197.6924 1220.6343 1227.1542 1244.0906 1305.3318 1316.6179 1356.7587 1371.3657 1389.0348 1397.3422 1414.2551 1422.1849 1449.8985 1469.0494 1472.8403 1493.0264 1515.0350 1572.8387 1584.2150 1596.4049 1618.9909 1626.9690 2977.8382 3055.8704 3086.9462 3125.4318 3126.7203 3127.1546 3134.9277 3147.1408 3149.7519 3158.6925 3164.9577 3169.7151 3244.2385 1.0310 4.0168 4.4558 4.8000 4.6392 4.5342 4.8673 4.3937 6.0634 4.5405 3.2546 5.3436 6.9449 4.7904 2.7989 2.8201 3.5321 4.6974 3.2515 5.3783 6.4067 6.9682 6.2830 6.3101 2.3175 2.0378 2.8264 1.7498 5.1423 1.4262 1.7007 1.2936 11.4424 1.3073 9.7443 8.0356 1.4459 1.3478 1.3807 1.3676 1.4169 6.1607 4.3688 1.3301 2.4158 2.4554 1.5697 2.0596 1.8483 1.3740 1.0559 1.1407 1.1215 1.8289 2.9279 4.1129 1.7577 1.3148 2.7756 4.3820 8.8293 1.2586 3.4332 2.9835 2.6009 1.0459 1.1256 2.5864 3.5324 5.7351 6.6169 6.9807 6.0189 6.2947 1.0373 1.0974 1.0988 1.0878 1.0848 1.0891 1.0881 1.0932 1.0964 1.0964 1.0957 1.1010 1.0982 0.0002 0.0012 0.0027 0.0107 0.0106 0.0287 0.0750 0.0866 0.1772 0.2131 0.1882 0.4045 0.6137 0.4438 0.2643 0.2690 0.5043 0.6745 0.4808 1.1470 1.4342 1.6548 1.5128 1.7193 0.6340 0.5849 0.8699 0.6262 1.8890 0.5737 0.6987 0.5547 4.9127 0.5653 4.8306 4.0820 0.7412 0.7342 0.7872 0.7829 0.8115 3.5564 2.5619 0.7894 1.4790 1.5224 1.0152 1.3923 1.2939 1.0273 0.8587 0.9559 0.9479 1.6055 2.5978 3.7506 1.7646 1.3428 3.0103 4.8555 10.0370 1.4479 4.0458 3.5554 3.2215 1.3299 1.4387 3.3969 4.7771 8.3591 9.7844 10.4818 9.2952 9.8171 5.4194 6.0378 6.1691 6.2607 6.2487 6.2752 6.3006 6.3794 6.4087 6.4449 6.4665 6.5174 6.8101 0.5771 1.0100 1.0993 0.7443 1.1265 0.1369 2.1139 1.2168 0.3422 0.4738 0.4797 0.8227 0.0872 3.6423 0.0314 0.0015 15.3563 5.2212 8.6118 0.3277 0.0260 0.1641 0.0766 17.5600 21.5745 32.7882 0.1311 74.5055 1.3122 84.4547 0.3445 3.4561 15.7035 0.1974 4.7983 9.1270 4.4771 1.5721 0.1158 0.9462 4.5539 0.4417 4.8894 0.4203 6.9597 7.0019 13.5492 0.9576 9.7449 13.2450 0.0215 9.2799 9.0956 1.4917 0.7714 1.5284 5.2765 1.1641 6.4415 10.9490 11.1450 6.9360 8.3997 54.4797 39.9875 13.6830 16.8477 99.4912 25.7500 10.6546 25.4521 29.5316 0.0010 36.1946 38.0535 18.7179 19.0358 9.1171 5.3596 27.5676 4.1941 31.7335 17.0332 20.6501 2.1751 19.9897 1.7407 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.01 -0.11 -0.50 -0.32 0.00 0.01 0.52 0.11 0.47 -0.35 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.20 0.00 0.00 -0.22 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 -0.26 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 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