Gaussian 09 GINC-KIMIK2028 CBGUSER 000281974 EM64L-G09RevD.01 25-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 132.1177 0 1 AuxInfo=1/0/N:11,5,7,2,6,8,4,9,10,1,3/CRV:1.3,8.3,9.3,11.3/rA:27CCC3CCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s3;s8s9;s10;s1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20529.inp" -scrdir="/scratch/" chk=000281974.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 000281974 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 2 3 4 12 5 13 14 6 9 8 15 16 7 17 18 7 19 20 21 22 10 23 24 10 25 11 26 27 1.5429 1.5151 1.5434 1.1211 1.5322 1.108 1.1055 1.5063 1.3449 1.5325 1.1049 1.1086 1.533 1.106 1.1066 1.5342 1.1085 1.1113 1.1078 1.1057 1.5094 1.1097 1.107 1.4693 1.0898 1.3383 1.0769 1.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 5 5 13 1 1 6 1 1 1 8 8 15 2 2 2 7 7 17 3 3 3 7 7 19 5 5 5 6 6 21 4 4 4 10 10 23 3 3 10 8 8 9 10 10 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 6 9 9 8 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 10 25 25 9 11 11 26 27 27 111.8739 109.2449 108.5924 111.8438 106.5731 108.5819 111.7569 109.6175 109.6264 109.4561 110.1279 106.0955 116.3408 122.5923 120.9189 111.6995 109.8744 109.781 110.1292 108.995 106.2072 110.2671 109.9934 110.2169 110.1218 110.1207 106.0404 112.8369 110.9404 108.1929 109.3749 109.7409 105.4836 111.0352 109.8248 110.3009 109.5597 109.8439 106.1569 110.6728 110.4236 109.8842 108.7539 111.2114 105.7818 123.2587 121.2836 115.4566 115.4664 122.0964 122.4228 123.7074 123.4725 112.8195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 3 4 4 4 12 12 12 2 2 4 4 12 12 2 2 2 3 3 3 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 1 1 6 6 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 23 23 24 24 3 3 25 25 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 5 13 14 5 13 14 5 13 14 6 9 6 9 6 9 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 10 25 10 25 10 23 24 10 23 24 10 23 24 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 9 11 9 11 9 11 8 11 8 11 26 27 26 27 50.8122 -70.7204 173.2025 175.2029 53.6703 -62.4068 -66.5325 171.935 55.8578 -45.4035 138.9852 -168.3314 16.0574 73.1473 -102.464 -168.7095 68.7638 -47.6856 -44.3011 -166.8279 76.7227 73.0193 -49.5074 -165.9568 -57.9713 -179.6119 63.8156 63.6545 -57.9862 -174.5586 179.9259 58.2852 -58.2872 46.1926 169.3246 -75.4205 -138.1173 -14.9853 100.2696 0.2126 179.8182 -175.2025 4.4031 57.1785 -63.2979 -179.6122 179.5594 59.083 -57.2313 -64.3011 175.2225 58.9082 57.9346 -63.393 179.9432 179.4991 58.1715 -58.4923 -63.9093 174.7631 58.0993 -51.6035 69.8795 -173.8779 -175.6016 -54.1186 62.124 69.1302 -169.3868 -53.1442 -40.8786 140.4687 80.5878 -98.0649 -163.3167 18.0306 12.7106 -168.6416 -166.9161 11.7317 -1.2234 179.0816 -179.7824 0.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4693 LenP2D= 16615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00524 0.00591 0.00776 0.00990 0.01148 0.01571 0.01973 0.02296 0.02551 0.02903 0.02912 0.03210 0.03583 0.03881 0.04119 0.04368 0.04637 0.04836 0.04985 0.05264 0.05621 0.05920 0.06051 0.06138 0.06958 0.07955 0.07982 0.08073 0.08231 0.08329 0.08809 0.09158 0.09467 0.11112 0.11564 0.12115 0.14458 0.15490 0.15998 0.16002 0.16130 0.18421 0.19206 0.21337 0.23263 0.24999 0.27105 0.27182 0.27910 0.28179 0.28470 0.28539 0.29544 0.31108 0.31358 0.31735 0.32467 0.32640 0.32749 0.32774 0.32825 0.32899 0.32927 0.33025 0.33049 0.33089 0.33147 0.33284 0.34869 0.34945 0.36330 0.36501 0.54380 0.57638 RFO step: Lambda=-6.00486082D-07. 1 2 3 0.00212088 0.00000252 0.00000000 0.00000185 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.94285 2.89206 2.92789 2.10775 2.91804 2.09739 2.09401 2.87383 2.59048 2.91998 2.09294 2.09506 2.92010 2.09217 2.09783 2.93108 2.09090 2.10334 2.09495 2.09226 2.88075 2.09847 2.08907 2.78092 2.07878 2.58234 2.07154 2.07315 1.93949 1.92683 1.86800 1.95356 1.87530 1.89742 1.97051 1.89365 1.90119 1.89891 1.93117 1.86510 2.03310 2.12578 2.12378 1.95742 1.91175 1.89584 1.92616 1.90180 1.86845 1.92676 1.92161 1.91417 1.92641 1.90855 1.86532 1.97434 1.92182 1.89263 1.93309 1.87790 1.85945 1.92986 1.90565 1.93085 1.91059 1.91484 1.87103 1.93398 1.89836 1.93620 1.89715 1.92909 1.86717 2.16211 2.07814 2.04217 2.01504 2.13841 2.12884 2.12398 2.11992 2.03929 0.87374 -1.23251 3.02639 3.05209 0.94584 -1.07845 -1.16885 3.00809 0.98380 -0.78572 2.39017 -2.94894 0.22695 1.25240 -1.85489 -2.93630 1.20202 -0.83325 -0.76601 -2.91087 1.33705 1.30275 -0.84211 -2.87738 -1.00392 -3.13521 1.10018 1.09933 -1.03197 -3.07976 -3.13987 1.01202 -1.03577 0.81947 2.99284 -1.26211 -2.35637 -0.18301 1.84523 0.09728 -3.08766 -3.00824 0.09001 0.99788 -1.08657 -3.13566 3.13458 1.05013 -0.99896 -1.10171 3.09703 1.04794 0.99973 -1.10338 3.12471 3.12820 1.02508 -1.03001 -1.10772 3.07235 1.01726 -0.90647 1.19369 -3.04085 -3.07369 -0.97353 1.07511 1.18358 -2.99945 -0.95081 -0.67512 2.51082 1.41006 -1.68719 -2.82886 0.35708 0.13894 -3.04673 -2.96012 0.13739 -0.03362 3.10722 -3.12800 0.01283 0.00010 -0.00007 -0.00003 -0.00004 -0.00012 0.00000 0.00001 -0.00014 0.00002 -0.00006 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00007 0.00002 0.00001 0.00000 -0.00001 0.00008 0.00001 0.00003 0.00000 -0.00004 0.00005 -0.00012 -0.00007 0.00000 -0.00007 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00005 0.00000 -0.00006 0.00000 -0.00001 -0.00003 0.00006 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00007 -0.00006 -0.00001 -0.00010 0.00011 0.00003 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00002 0.00003 0.00005 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00004 0.00005 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00028 -0.00014 0.00003 -0.00005 0.00006 -0.00009 -0.00003 -0.00016 0.00002 0.00003 -0.00004 -0.00008 0.00001 0.00000 -0.00010 0.00013 -0.00006 -0.00004 -0.00011 -0.00002 -0.00007 -0.00005 -0.00004 -0.00026 -0.00009 0.00003 -0.00023 -0.00025 -0.00033 -0.00001 -0.00005 0.00002 0.00027 0.00010 0.00019 -0.00010 0.00004 -0.00010 0.00000 -0.00004 -0.00005 -0.00004 0.00009 0.00008 0.00011 -0.00010 0.00003 -0.00010 -0.00003 0.00005 0.00010 0.00000 0.00003 -0.00018 -0.00001 -0.00001 0.00005 0.00006 0.00006 -0.00025 0.00008 -0.00018 -0.00002 0.00003 0.00000 0.00010 0.00008 0.00003 0.00004 0.00004 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-0.03368 3.10634 -3.12681 0.01321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000036 0.009625 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.375856e-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 R26 R27 R28 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 2 3 4 12 5 13 14 6 9 8 15 16 7 17 18 7 19 20 21 22 10 23 24 10 25 11 26 27 1.5573 1.5304 1.5494 1.1154 1.5442 1.1099 1.1081 1.5208 1.3708 1.5452 1.1075 1.1087 1.5453 1.1071 1.1101 1.5511 1.1065 1.113 1.1086 1.1072 1.5244 1.1105 1.1055 1.4716 1.1 1.3665 1.0962 1.0971 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 5 5 13 1 1 6 1 1 1 8 8 15 2 2 2 7 7 17 3 3 3 7 7 19 5 5 5 6 6 21 4 4 4 10 10 23 3 3 10 8 8 9 10 10 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 3 4 12 4 12 12 5 13 14 13 14 14 6 9 9 8 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 10 25 25 9 11 11 26 27 27 111.1243 110.3992 107.0283 111.9309 107.4466 108.714 112.9019 108.4982 108.9303 108.7994 110.6477 106.8623 116.4882 121.7983 121.6834 112.1517 109.535 108.6235 110.361 108.9653 107.0543 110.3951 110.1003 109.6737 110.3754 109.3519 106.875 113.1216 110.1124 108.4396 110.7581 107.596 106.5386 110.5727 109.1856 110.6293 109.4689 109.7123 107.2022 110.8086 108.7682 110.9359 108.6985 110.5289 106.9811 123.8796 119.0685 117.008 115.4536 122.522 121.9738 121.6951 121.4622 116.8426 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 3 4 4 4 12 12 12 2 2 4 4 12 12 2 2 2 3 3 3 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 9 9 9 1 1 6 6 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 23 23 24 24 3 3 25 25 8 8 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 5 13 14 5 13 14 5 13 14 6 9 6 9 6 9 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 10 25 10 25 10 23 24 10 23 24 10 23 24 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 9 11 9 11 9 11 8 11 8 11 26 27 26 50.0614 -70.6176 173.3991 174.8719 54.1928 -61.7904 -66.9702 172.3508 56.3675 -45.0185 136.9466 -168.9621 13.003 71.7573 -106.2776 -168.2377 68.8706 -47.7418 -43.8889 -166.7805 76.6071 74.6423 -48.2493 -164.8618 -57.5204 -179.6346 63.0355 62.9867 -59.1275 -176.4574 -179.9014 57.9845 -59.3455 46.9523 171.4772 -72.3135 -135.0103 -10.4855 105.7239 5.5739 -176.9099 -172.3592 5.157 57.1744 -62.2556 -179.6599 179.5983 60.1683 -57.236 -63.1233 177.4467 60.0424 57.2804 -63.2192 179.0329 179.2324 58.7329 -59.015 -63.4679 176.0325 58.2847 -51.9368 68.3936 -174.228 -176.1096 -55.7792 61.5992 67.8139 -171.8557 -54.4773 -38.6815 143.8595 80.7903 -96.6687 -162.082 20.4591 7.9609 -174.5648 -169.6024 7.8719 -1.9261 178.0303 -179.2213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 132.1177 AuxInfo=1/0/N:11,5,7,2,6,8,4,9,10,1,3/CRV:1.3,8.3,9.3,11.3/rA:27CCC3CCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s3;s8s9;s10;s1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542945 0.000000 1.515085 2.533387 0.000000 1.543390 2.516457 2.533308 0.000000 2.545750 1.532183 2.937839 3.891422 0.000000 2.567005 2.960803 1.506266 3.907295 2.528300 0.000000 2.979886 2.514945 2.533061 4.356347 1.533005 1.534203 0.000000 2.545552 3.882650 2.878890 1.532543 5.073534 4.369314 5.236628 0.000000 2.509834 3.701763 1.344864 2.851956 4.257678 2.481779 3.682230 2.518820 0.000000 2.967183 4.292145 2.476903 2.502041 5.222907 3.859694 4.936166 1.509389 1.469341 0.000000 4.292334 5.553623 3.685684 3.670833 6.478537 4.941481 6.054536 2.493183 2.461435 1.338302 0.000000 1.121084 2.177276 2.126333 2.177526 2.835911 2.898579 3.434472 2.891442 3.084464 3.499525 4.827603 0.000000 2.180871 1.107971 2.871327 2.699011 2.169351 3.368492 2.782434 4.072549 3.822530 4.333969 5.462038 3.094830 0.000000 2.179171 1.105537 3.480367 2.769988 2.176140 3.971005 3.478868 4.239757 4.593741 4.963425 6.228436 2.476305 1.768896 0.000000 2.182270 2.828130 3.473766 1.104895 4.258410 4.734369 5.032612 2.175992 3.906185 3.461453 4.556417 2.440543 3.132873 2.630064 0.000000 2.183804 2.656152 2.924679 1.108556 4.090297 4.230179 4.464160 2.164147 3.135877 2.774127 3.740960 3.089876 2.363185 2.975508 1.770148 0.000000 3.503489 2.174798 3.964548 4.686253 1.106038 3.489334 2.177161 5.989897 5.247000 6.179366 7.405504 3.829987 2.493213 2.504227 4.941153 4.723242 0.000000 2.828663 2.178051 3.305920 4.257540 1.106570 2.809705 2.177545 5.334132 4.645379 5.597995 6.900456 2.664430 3.089418 2.507922 4.484506 4.699898 1.767536 0.000000 3.508193 3.941741 2.165927 4.674652 3.483985 1.108543 2.170500 4.916418 2.611782 4.080491 4.933997 3.907649 4.154251 4.998361 5.606556 4.882774 4.323944 3.828802 0.000000 2.935061 3.451933 2.132856 4.357837 2.850577 1.111300 2.177275 4.717533 3.058317 4.349419 5.459083 2.829190 4.116524 4.294962 5.048634 4.902651 3.843178 2.683137 1.766808 0.000000 3.383275 2.785888 2.866756 4.505986 2.174683 2.172328 1.107801 5.410555 3.797230 4.985714 5.979749 4.103834 2.594161 3.790707 5.260372 4.340856 2.502702 3.092489 2.463623 3.087165 0.000000 3.991021 3.480256 3.478621 5.424558 2.179214 2.174431 1.105732 6.261454 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0.98285 0.86728 1.68428 0.94315 0.73557 -0.25041 0.40153 -0.16946 -0.77800 -0.51803 -0.69380 0.46905 -0.34832 -0.24963 -0.34389 0.28904 0.06842 0.22579 0.12690 -0.02364 -0.15409 -0.45353 0.00661 0.03633 -1.68977 -2.89576 0.92919 -0.83527 0.65735 -1.06014 0.81033 -1.08630 0.34973 -0.05469 -0.00339 0.00367 0.03777 -0.04273 -0.03422 0.00563 0.08366 0.00020 0.04705 -0.11254 1 C 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 26 H 1S 2S 27 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 1 C 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|26 H 1S|2S|27 H 1S|2S 1.17429 0.81404 0.72225 0.57971 0.87686 0.86714 0.89212 0.05093 0.03952 0.15360 1.17429 0.81418 0.72384 0.62381 0.86243 0.90148 0.89873 0.06616 0.18331 0.18423 1.17440 0.81391 0.75487 0.37288 0.93125 0.89725 0.74726 -0.13423 -0.21166 0.16945 1.17428 0.81420 0.72214 0.63397 0.85888 0.89795 0.90818 0.04529 0.20801 0.19377 1.17428 0.81424 0.72271 0.62456 0.88977 0.86449 0.91125 0.15343 0.06405 0.19595 1.17424 0.81417 0.72153 0.67151 0.88164 0.90256 0.90308 0.12500 0.19044 0.22031 1.17428 0.81425 0.72384 0.61900 0.88553 0.87559 0.90183 0.12458 0.09152 0.18794 1.17424 0.81415 0.72073 0.68229 0.89670 0.87688 0.91251 0.18083 0.12637 0.21946 1.17433 0.81386 0.74315 0.62316 0.92239 0.92557 0.79274 0.17344 0.20523 0.27052 1.17443 0.81400 0.76520 0.30021 0.92863 0.89220 0.76410 -0.13883 -0.27548 0.13500 1.17433 0.81418 0.74616 0.63903 0.93583 0.93159 0.79263 0.19319 0.30108 0.29206 0.50992 0.27005 0.51352 0.28165 0.51646 0.27744 0.51641 0.27430 0.51280 0.27667 0.51581 0.27449 0.51479 0.28981 0.51410 0.26430 0.51045 0.27726 0.51363 0.28022 0.51623 0.27841 0.51094 0.27442 0.51379 0.26930 0.51991 0.24287 0.52238 0.25410 0.52248 0.25049 1.1284 -0.5228 0.3172 1.2835 -67.9551 -65.2818 -69.0206 1.3521 0.5485 -0.8173 -0.5359 2.1374 -1.6014 1.3521 0.5485 -0.8173 -7.7285 8.7324 4.7128 -5.1509 -1.2422 -2.4205 3.4337 -1.3537 -0.2639 2.6357 -1824.5414 -635.6046 -164.4844 12.9228 17.4463 -10.1983 -7.1308 -4.1497 0.5351 -407.3896 -347.5930 -140.8491 -5.0095 7.0255 3.1475 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 0 132.1177 AuxInfo=1/0/N:11,5,7,2,6,8,4,9,10,1,3/CRV:1.3,8.3,9.3,11.3/rA:27CCC3CCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s3;s8s9;s10;s1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557289 0.000000 1.530410 2.546595 0.000000 1.549373 2.551025 2.552239 0.000000 2.584799 1.544162 2.965951 3.940511 0.000000 2.594412 2.973215 1.520764 3.940549 2.545198 0.000000 3.025438 2.536794 2.563405 4.409715 1.545251 1.551063 0.000000 2.567794 3.927258 2.905945 1.545185 5.133711 4.409788 5.297475 0.000000 2.536182 3.722819 1.370822 2.859517 4.301522 2.526212 3.724354 2.533332 0.000000 3.001130 4.339915 2.508756 2.526866 5.284810 3.903973 4.996307 1.524425 1.471602 0.000000 4.360575 5.645725 3.744799 3.739907 6.576232 5.007414 6.146106 2.535968 2.482482 1.366515 0.000000 1.115374 2.164839 2.147038 2.180261 2.854504 2.923263 3.467138 2.926215 3.142913 3.550499 4.901387 0.000000 2.180318 1.109894 2.864419 2.725466 2.172763 3.365624 2.788300 4.103966 3.806041 4.361314 5.544423 3.077379 0.000000 2.184648 1.108100 3.493144 2.793655 2.195234 3.986858 3.506350 4.276921 4.614139 5.005682 6.315228 2.455736 1.781363 0.000000 2.185128 2.861051 3.492367 1.107536 4.305757 4.765003 5.084223 2.192055 3.921429 3.489856 4.626232 2.433995 3.165709 2.655021 0.000000 2.174116 2.675042 2.924712 1.108657 4.119288 4.246030 4.496967 2.174902 3.108954 2.786943 3.817732 3.078289 2.378516 2.988117 1.782127 0.000000 3.539214 2.187515 3.993264 4.733772 1.107130 3.511300 2.191992 6.048308 5.285204 6.239617 7.506614 3.843641 2.504551 2.524694 4.987724 4.753124 0.000000 2.856723 2.184268 3.320511 4.296996 1.110122 2.808812 2.181065 5.384493 4.689289 5.649705 6.979622 2.677239 3.093096 2.528323 4.524906 4.721612 1.780915 0.000000 3.527991 3.962815 2.166606 4.699729 3.511606 1.106457 2.201489 4.937810 2.632025 4.102843 4.975211 3.921664 4.165698 5.020518 5.629527 4.898988 4.363608 3.831788 0.000000 2.939802 3.425171 2.149970 4.374373 2.822565 1.113037 2.165279 4.759173 3.141011 4.411287 5.539281 2.833978 4.083988 4.268490 5.055249 4.902848 3.820130 2.630886 1.778830 0.000000 3.411081 2.795838 2.882875 4.543850 2.177780 2.186550 1.108601 5.454894 3.810142 5.029202 6.064773 4.119135 2.588005 3.805522 5.297188 4.360123 2.512488 3.093229 2.509027 3.083469 0.000000 4.036821 3.505078 3.507439 5.477882 2.195264 2.188633 1.107176 6.320680 4.610213 5.960460 7.067956 4.308990 3.800676 4.361110 6.113239 5.602292 2.535678 2.516810 2.549103 2.457444 1.783491 0.000000 2.818423 4.295852 3.194856 2.173673 5.357950 4.567792 5.585978 1.110463 2.956218 2.154622 3.090992 2.738676 4.721800 4.556098 2.516258 3.086665 6.339566 5.380713 5.145285 4.655377 5.942772 6.524709 0.000000 3.530048 4.735769 3.954201 2.197830 6.062764 5.471386 6.289319 1.105490 3.453993 2.174382 2.677601 3.901548 4.778799 4.950214 2.528244 2.525183 6.904887 6.358947 5.959504 5.861336 6.350605 7.340478 1.781094 0.000000 3.530890 4.573175 2.134139 3.948830 4.902934 2.726257 4.003624 3.522279 1.100042 2.201356 2.704668 4.089258 4.586084 5.546872 5.019335 4.096608 5.852782 5.303507 2.362665 3.356243 4.008593 4.723654 3.888549 4.352605 0.000000 5.030297 6.322201 4.657404 4.127474 7.392540 6.004043 7.101485 2.784697 3.487780 2.154793 1.096213 5.513346 6.207963 6.860657 4.836467 4.192251 8.302877 7.775802 6.042927 6.494235 7.016577 8.060729 3.293180 2.487278 3.797251 0.000000 5.011172 6.221932 4.101132 4.616276 6.977461 5.130624 6.312290 3.541524 2.736318 2.153098 1.097063 5.587655 6.063660 7.009739 5.581489 4.613109 7.897205 7.419580 4.857789 5.708201 6.160014 7.142621 4.046486 3.767355 2.499577 1.868499 0.000000 2.2284931 0.7618171 0.6037885 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= 140 140 140 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4685 LenP2D= 16568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.18D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.878923806117 -427.965476832909 -0.086553026791 -428.140512985673 -0.175036152765 -428.139969257119 0.000543728554 -428.141626231062 -0.001656973942 -428.142115731673 -0.000489500611 -428.142132708482 -0.000016976810 -428.142349644989 -0.000216936507 -428.142349313631 0.000000331358 -428.142350041290 -0.000000727659 -428.142350114035 -0.000000072745 -428.142350118600 -0.000000004565 -428.142350119260 -0.000000000660 -428.142350119379 -0.000000000119 -428.142350119380 0.000000000000 -428.142350119 15 4.261508641435e+02 -2.226874239453e+03 7.555513494629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.43963102e-01 -2.05700379e-01 1.24791619e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004331103 -0.008084750 0.000119547 0.004301904 -0.003048760 0.002082610 0.015963505 -0.000267118 0.004719767 0.000090202 -0.003232559 0.002176532 0.007413546 -0.002824006 -0.003893252 0.000669315 0.009670692 0.002100370 0.007888857 0.003895957 -0.000691069 -0.006860865 -0.007651590 0.001859965 -0.023699003 0.001415016 -0.006199556 0.016963033 -0.006835290 0.006383168 -0.019110747 0.009642039 -0.006159822 0.001374154 -0.001055438 -0.003949088 -0.001034955 0.001800088 -0.000550212 -0.000883775 -0.001904151 0.001072101 0.001099087 -0.001627298 0.001145934 0.000976499 0.001800741 0.000011478 0.001087593 -0.000252506 -0.000803478 -0.000988956 0.000532952 0.002332622 -0.002141920 -0.001114723 0.000623807 0.003220445 -0.001411112 0.000600573 -0.001032243 -0.001342818 -0.000647285 0.000978251 0.000945551 0.000719691 0.002693775 -0.000407230 0.000688686 -0.000831317 0.001811865 -0.000403459 0.002441704 0.006585345 -0.001328129 -0.009197023 -0.011756727 0.000699614 0.002950034 0.014715830 -0.002711115 0.023699003 0.005916992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -428.146570651633 -428.146679431413 -0.000108779779 -428.146677383887 0.000002047525 -428.146680460027 -0.000003076140 -428.146880964012 -0.000200503985 -428.146881223008 -0.000000258995 -428.146881046343 0.000000176665 -428.146881349710 -0.000000303367 -428.146881353642 -0.000000003932 -428.146881354071 -0.000000000429 -428.146881354151 -0.000000000079 -428.146881354145 0.000000000005 -428.146881354 12 4.257403944624e+02 -2.215624528722e+03 7.501656901992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -9.902563 -9.901075 -9.900829 -9.892148 -9.889853 -9.889584 -9.889100 -9.888997 -9.888081 -9.886431 -9.876071 -0.769463 -0.727668 -0.690550 -0.672837 -0.643059 -0.596601 -0.557243 -0.531668 -0.517550 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1.408184 1.418711 1.518888 22.377757 22.512050 22.575125 22.592868 22.630865 22.662155 22.674571 22.690962 22.710270 22.714192 22.784498 15.956364 15.956058 15.957609 15.956943 15.956841 15.958499 15.958564 15.957290 15.957575 15.953603 15.955646 1.355833 1.386714 1.434670 1.507772 1.461861 1.503793 1.418328 1.280280 1.412340 1.273522 1.061926 1.002535 1.108629 1.002400 1.085267 1.098379 1.074825 1.085205 1.243952 1.257937 1.260797 1.196934 1.207896 1.179413 1.111618 1.251671 1.296962 1.412085 1.181960 1.189702 1.363848 1.328268 1.044548 1.135549 1.059727 1.077606 1.057981 1.113302 1.226584 1.083719 1.180175 1.156773 1.015413 1.096985 1.265763 1.226132 1.291058 1.283363 1.231628 1.189840 1.237567 1.365118 1.352055 1.201077 1.274180 1.346347 1.205372 1.192723 1.411312 1.210801 1.281158 1.356796 1.296873 1.444893 1.643227 1.452576 1.892669 1.835803 1.875684 1.390863 1.721337 1.964494 1.786299 2.532177 1.982739 2.211063 1.535476 2.067073 2.443270 1.921079 2.664436 2.269304 2.084238 2.238255 2.059549 1.878616 2.140072 2.628177 1.886892 2.048735 1.919971 1.965123 1.817636 2.159217 2.995384 3.042504 3.030311 3.088545 3.114880 3.068343 3.057644 2.986629 3.082849 2.996503 2.690397 2.625603 2.660383 2.640243 2.701912 2.733579 2.689815 2.669044 2.688936 2.653528 2.621208 2.693267 2.784411 2.881179 2.824321 2.973998 57.412292 57.409812 57.409234 57.413712 57.408686 57.396889 57.366928 57.384347 57.398680 57.390310 57.395717 4.257403944624D+02 PT537.800S 2018-04-25T09:41:22.000+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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.170469 -0.432454 0.484618 -0.456655 -0.414722 -0.604473 -0.398380 -0.604157 -0.644389 0.640556 -0.820073 0.220033 0.204832 0.206101 0.209290 0.210534 0.209700 0.195404 0.221596 0.212284 0.206145 0.205356 0.214634 0.216910 0.237219 0.223525 0.227032 0.00000 -9.88958 -9.88910 -9.88900 -9.88808 -9.88643 -9.87607 -0.76946 -0.72767 -0.69055 -0.67284 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22.66216 22.67457 22.69096 22.71027 22.71419 22.78450 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 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 -9.90256 -9.90108 -9.90083 -9.89215 -9.88985 -9.88958 -9.88910 -9.88900 -9.88808 -9.88643 -9.87607 -0.76946 -0.72767 -0.69055 -0.67284 -0.64306 -0.59660 -0.55724 -0.53167 -0.51755 -0.48190 -0.45084 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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|26 H 1S|2S|27 H 1S|2S 1.17431 0.81405 0.72199 0.58958 0.86997 0.86131 0.89314 0.04843 0.04234 0.15342 1.17431 0.81419 0.72354 0.63091 0.85529 0.89822 0.89714 0.06611 0.17940 0.18297 1.17446 0.81395 0.75400 0.40474 0.91818 0.88834 0.74141 -0.12204 -0.19870 0.16868 1.17429 0.81421 0.72200 0.63981 0.85330 0.89512 0.90879 0.04694 0.20349 0.19186 1.17430 0.81425 0.72247 0.63240 0.88573 0.85890 0.90963 0.15179 0.06425 0.19321 1.17426 0.81418 0.72129 0.68113 0.87405 0.90103 0.89989 0.12358 0.19115 0.21295 1.17431 0.81426 0.72372 0.62622 0.87943 0.87055 0.90057 0.12196 0.09128 0.19028 1.17426 0.81416 0.72078 0.68524 0.89316 0.87117 0.91143 0.17934 0.12871 0.20992 1.17437 0.81390 0.74303 0.63389 0.91312 0.91775 0.78905 0.16562 0.19234 0.27642 1.17447 0.81403 0.76470 0.32802 0.92228 0.88467 0.75536 -0.14837 -0.25791 0.14498 1.17439 0.81423 0.74487 0.65727 0.92354 0.91957 0.78229 0.18849 0.28202 0.30035 0.51227 0.27236 0.51268 0.28764 0.51522 0.28177 0.51501 0.27907 0.51250 0.28135 0.51479 0.27578 0.51335 0.29622 0.51450 0.26455 0.50953 0.28346 0.51323 0.28259 0.51528 0.28048 0.51025 0.27806 0.51365 0.27065 0.51545 0.25880 0.51355 0.27177 0.51351 0.26737 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.168539 -0.422065 0.456990 -0.449806 -0.406915 -0.593521 -0.392576 -0.588168 -0.619492 0.617768 -0.786996 0.215373 0.199685 0.203011 0.205917 0.206151 0.209428 0.190435 0.220955 0.207010 0.204182 0.204239 0.211688 0.215700 0.225746 0.214675 0.219123 0.00000 4.79628419e-01 -2.17901081e-01 1.40052832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2191 -0.5538 0.3560 1.3855 -67.9719 -65.2908 -69.4303 1.5616 0.4531 -0.9876 -0.4076 2.2735 -1.8660 1.5616 0.4531 -0.9876 -5.0566 9.0114 5.8165 -4.8144 -2.0662 -1.2215 4.5825 -1.4941 -0.0853 2.8911 -1871.9234 -643.2319 -164.2912 19.3552 10.9299 -10.1131 -6.8414 -6.5890 2.3790 -416.8078 -358.5638 -142.8792 -3.6013 7.2963 3.9057 0 -428.1468814 6.072E-9 8.094E-5 -0.3030301,1.6903197,-1.3872895,1.1610156,0.3368877,-0.734231 C01 [X(C11H16)] 0.4796284 -0.2179011 0.1400528 @ -0.000195485 0.000227355 0.000182829 0.000177706 0.000047117 -0.000100967 0.000136179 0.000003127 0.000019754 0.000019204 -0.000020965 0.000071597 -0.000175082 -0.000025616 0.000094075 -0.000263250 -0.000203279 -0.000025499 0.000073266 -0.000015101 -0.000079317 0.000146160 0.000045701 0.000023515 0.000089111 0.000021359 -0.000014244 0.000080760 0.000172377 -0.000097052 -0.000113918 -0.000070741 -0.000016370 0.000035194 -0.000034164 -0.000053527 -0.000046743 -0.000026378 0.000012140 0.000022214 -0.000010305 -0.000011242 -0.000004146 0.000011020 -0.000026161 -0.000026605 -0.000049659 -0.000024672 0.000011106 -0.000047735 0.000012776 0.000060803 -0.000007280 -0.000009239 0.000065543 0.000048856 0.000037118 0.000027511 0.000010634 -0.000003395 0.000001573 0.000058238 0.000000375 0.000004090 -0.000010873 -0.000032218 -0.000104351 -0.000051151 0.000009396 -0.000000256 -0.000054004 0.000010109 -0.000055783 -0.000047806 -0.000002202 0.000072405 0.000103001 0.000003804 -0.000037203 -0.000073728 0.000018614 132.1177 AuxInfo=1/0/N:11,5,7,2,6,8,4,9,10,1,3/CRV:1.3,8.3,9.3,11.3/rA:27CCC3CCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s3;s8s9;s10;s1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000281974 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,5,7,2,6,8,4,9,10,1,3/CRV:1.3,8.3,9.3,11.3/rA:27CCC3CCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s3;s8s9;s10;s1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13189.inp" -scrdir="/scratch/" chk=000281974-Freq.chk nprocshared=4 mem=3GB #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 000281974 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000265 0.000080 0.019589 0.005970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.056945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.5715666251 142 328 142 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:11,5,7,2,6,8,4,9,10,1,3/CRV:1.3,8.3,9.3,11.3/rA:27CCC3CCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s3;s8s9;s10;s1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557289 0.000000 1.530410 2.546595 0.000000 1.549373 2.551026 2.552239 0.000000 2.584799 1.544161 2.965951 3.940511 0.000000 2.594413 2.973215 1.520764 3.940550 2.545198 0.000000 3.025437 2.536793 2.563405 4.409715 1.545251 1.551062 0.000000 2.567795 3.927259 2.905945 1.545185 5.133711 4.409788 5.297474 0.000000 2.536182 3.722819 1.370821 2.859517 4.301522 2.526212 3.724353 2.533332 0.000000 3.001131 4.339916 2.508756 2.526866 5.284810 3.903974 4.996307 1.524424 1.471602 0.000000 4.360575 5.645726 3.744799 3.739907 6.576232 5.007414 6.146105 2.535968 2.482482 1.366514 0.000000 1.115374 2.164839 2.147038 2.180261 2.854504 2.923263 3.467137 2.926216 3.142913 3.550499 4.901387 0.000000 2.180318 1.109894 2.864420 2.725466 2.172763 3.365625 2.788300 4.103966 3.806041 4.361315 5.544423 3.077380 0.000000 2.184647 1.108100 3.493144 2.793655 2.195233 3.986858 3.506349 4.276921 4.614138 5.005682 6.315227 2.455735 1.781363 0.000000 2.185128 2.861052 3.492367 1.107536 4.305757 4.765003 5.084222 2.192055 3.921429 3.489856 4.626232 2.433994 3.165709 2.655020 0.000000 2.174116 2.675043 2.924712 1.108657 4.119288 4.246031 4.496966 2.174902 3.108954 2.786944 3.817732 3.078289 2.378516 2.988117 1.782127 0.000000 3.539213 2.187514 3.993265 4.733772 1.107130 3.511300 2.191992 6.048308 5.285204 6.239617 7.506614 3.843640 2.504552 2.524694 4.987723 4.753124 0.000000 2.856723 2.184267 3.320512 4.296996 1.110123 2.808812 2.181065 5.384494 4.689289 5.649705 6.979622 2.677239 3.093096 2.528323 4.524905 4.721612 1.780914 0.000000 3.527991 3.962816 2.166606 4.699729 3.511607 1.106458 2.201490 4.937810 2.632024 4.102844 4.975210 3.921664 4.165699 5.020518 5.629527 4.898988 4.363609 3.831789 0.000000 2.939803 3.425171 2.149970 4.374374 2.822565 1.113038 2.165279 4.759173 3.141010 4.411287 5.539280 2.833978 4.083989 4.268490 5.055249 4.902849 3.820130 2.630888 1.778831 0.000000 3.411080 2.795838 2.882876 4.543850 2.177780 2.186550 1.108601 5.454894 3.810142 5.029202 6.064773 4.119135 2.588005 3.805522 5.297188 4.360123 2.512488 3.093229 2.509028 3.083469 0.000000 4.036821 3.505078 3.507440 5.477883 2.195265 2.188633 1.107177 6.320681 4.610213 5.960461 7.067956 4.308990 3.800677 4.361111 6.113239 5.602293 2.535679 2.516811 2.549104 2.457444 1.783491 0.000000 2.818423 4.295852 3.194855 2.173673 5.357950 4.567792 5.585977 1.110463 2.956218 2.154621 3.090992 2.738676 4.721800 4.556098 2.516258 3.086665 6.339566 5.380713 5.145284 4.655377 5.942772 6.524709 0.000000 3.530048 4.735769 3.954200 2.197829 6.062763 5.471386 6.289318 1.105490 3.453992 2.174381 2.677601 3.901547 4.778798 4.950213 2.528244 2.525183 6.904887 6.358947 5.959504 5.861335 6.350605 7.340478 1.781094 0.000000 3.530891 4.573175 2.134138 3.948831 4.902934 2.726257 4.003623 3.522279 1.100043 2.201357 2.704668 4.089258 4.586084 5.546872 5.019336 4.096608 5.852782 5.303507 2.362664 3.356242 4.008593 4.723653 3.888550 4.352605 0.000000 5.030297 6.322202 4.657404 4.127473 7.392540 6.004044 7.101485 2.784696 3.487781 2.154793 1.096214 5.513346 6.207963 6.860656 4.836467 4.192251 8.302877 7.775803 6.042927 6.494235 7.016578 8.060730 3.293180 2.487278 3.797252 0.000000 5.011172 6.221932 4.101132 4.616276 6.977461 5.130625 6.312290 3.541523 2.736318 2.153098 1.097062 5.587655 6.063660 7.009738 5.581489 4.613108 7.897205 7.419580 4.857789 5.708201 6.160014 7.142621 4.046485 3.767355 2.499577 1.868499 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:11,5,7,2,6,8,4,9,10,1,3/CRV:1.3,8.3,9.3,11.3/rA:27CCC3CCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s3;s8s9;s10;s1;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2284932 0.7618171 0.6037885 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= 4851 NPrTT= 24150 LenC2= 4685 LenP2D= 16568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.18D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.899551021356 -427.981436673552 -0.081885652196 -428.145436940260 -0.164000266708 -428.145857448994 -0.000420508734 -428.146561789945 -0.000704340950 -428.146631338752 -0.000069548807 -428.146657981808 -0.000026643056 -428.146659005431 -0.000001023623 -428.146879575831 -0.000220570400 -428.146879947918 -0.000000372087 -428.146879923479 0.000000024439 -428.146879959178 -0.000000035699 -428.146879960812 -0.000000001634 -428.146879960944 -0.000000000132 -428.146879961004 -0.000000000060 -428.146879961016 -0.000000000012 -428.146879961 16 4.257404145735e+02 -2.215624568188e+03 7.501657070278e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 3.78D+02 1.73D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 1.15D+02 2.54D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 3.93D-01 6.92D-02. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 7.59D-05 1.08D-03. 33 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 7.07D-09 8.33D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 4.20D-13 4.91D-08. 1 vectors produced by pass 6 Test12= 4.93D-15 1.19D-09 XBig12= 3.04D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.129 -9.360 108.678 -9.587 3.809 80.575 309.771 -33.732 174.841 -36.004 13.365 144.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.200S 2018-04-25T09:45:37.000+02:00 -9.90256 -9.90107 -9.90083 -9.89215 -9.88985 -9.88959 -9.88910 -9.88900 -9.88808 -9.88643 -9.87607 -0.76946 -0.72767 -0.69055 -0.67284 -0.64306 -0.59660 -0.55724 -0.53167 -0.51755 -0.48190 -0.45084 -0.42204 -0.40462 -0.39814 -0.37562 -0.37456 -0.36700 -0.35659 -0.33738 -0.33026 -0.32097 -0.31424 -0.30675 -0.29159 -0.28328 -0.27566 -0.26120 -0.25001 -0.24431 -0.17927 -0.04418 0.03810 0.08854 0.10370 0.10680 0.10869 0.11624 0.12589 0.13456 0.13820 0.14882 0.15520 0.15933 0.16075 0.16983 0.17914 0.18206 0.19213 0.19584 0.19948 0.20542 0.21310 0.22116 0.22919 0.23070 0.24106 0.25515 0.26520 0.27028 0.27532 0.29841 0.30302 0.30582 0.31916 0.32892 0.34481 0.35376 0.36423 0.37642 0.38366 0.38941 0.39867 0.41525 0.42114 0.44653 0.45004 0.45946 0.47402 0.49298 0.49452 0.50491 0.52072 0.54276 0.55402 0.56629 0.57915 0.63313 0.63821 0.66816 0.69120 0.71206 0.72832 0.79187 0.81525 0.85260 0.90557 0.92577 0.93650 0.97432 0.99655 1.00551 1.02038 1.03551 1.04778 1.07987 1.09224 1.11895 1.13876 1.14605 1.17532 1.18126 1.20427 1.21714 1.22257 1.27974 1.34375 1.36837 1.40819 1.41871 1.51889 22.37776 22.51205 22.57512 22.59287 22.63086 22.66216 22.67457 22.69096 22.71027 22.71419 22.78450 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.168523 -0.422067 0.457008 -0.449806 -0.406941 -0.593520 -0.392569 -0.588172 -0.619519 0.617779 -0.786997 0.215368 0.199686 0.203014 0.205918 0.206152 0.209434 0.190439 0.220954 0.207008 0.204183 0.204239 0.211684 0.215701 0.225748 0.214676 0.219122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.046845 -0.019367 0.457008 -0.037736 -0.007068 -0.165558 0.015853 -0.160786 -0.393770 0.617779 -0.353199 0.00000 -4.77933631e-01 2.23050403e-01 1.37790085e-01 1.69129087e+02 -9.35963722e+00 1.08678260e+02 -9.58709159e+00 3.80928817e+00 8.05746243e+01 -12.6146 -0.0004 -0.0003 0.0003 10.9893 14.3408 64.8827 126.2798 180.4237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.8561 126.2738 180.4202 224.0562 264.3912 316.5484 320.3088 387.4109 399.5888 414.4474 469.8772 506.7546 522.1071 609.6038 652.2316 692.6049 729.8671 785.3265 828.9220 851.6242 859.3545 878.5238 901.6143 917.9803 931.5513 964.2441 983.0565 987.6532 1026.5324 1051.6221 1086.5780 1091.0337 1094.8264 1123.3215 1144.0406 1164.7650 1193.3362 1213.9593 1240.7386 1248.9960 1271.3008 1302.1935 1311.2455 1316.5224 1326.5769 1333.9385 1338.9437 1344.0158 1350.7531 1368.3107 1435.6985 1452.5454 1457.8810 1459.5234 1466.7308 1468.5525 1476.8664 1619.5881 1652.7550 2906.7535 2934.3164 2961.8624 2963.8458 2965.3649 2976.3267 2976.4307 3023.0317 3027.2967 3030.7903 3035.5272 3043.0688 3044.2596 3085.7725 3087.8714 3189.6161 2.9888 2.4669 2.7773 2.0511 2.7315 2.2289 1.9611 3.3972 2.5690 2.8349 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