Gaussian 09 GINC-KIMIK2073 CBGUSER 000254947 EM64L-G09RevD.01 13-Feb-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 128.08769999999998 0 1 AuxInfo=1/0/N:8,7,5,4,10,6,9,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCCC3C2HHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s6;s3s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32568.inp" -scrdir="/scratch/" chk=000254947.chk nprocshared=4 mem=3GB #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 000254947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 21 22 10 5 6 11 12 7 13 14 9 10 15 8 16 17 18 19 20 1.2173 1.3878 1.0047 1.0103 1.1552 1.5322 1.5441 1.1095 1.1117 1.5358 1.1077 1.1078 1.5388 1.4556 1.1344 1.5264 1.1082 1.108 1.0961 1.0964 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 21 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 9 9 10 5 5 5 8 8 16 7 7 7 18 18 19 1 1 2 2 2 2 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 21 22 22 6 11 12 11 12 12 7 13 14 13 14 14 9 10 15 10 15 15 8 16 17 16 17 17 18 19 20 19 20 20 2 6 6 123.98 119.4646 116.5352 113.7105 109.8882 109.9429 108.7431 108.4094 105.8335 111.042 110.2811 110.335 109.4734 109.5693 106.0122 109.9741 111.7214 107.6216 113.7137 105.5478 107.8747 111.5145 109.9499 109.9914 109.6733 109.6494 105.9075 111.7595 111.107 111.751 107.267 107.4467 107.2633 120.6456 121.2541 118.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 3 3 10 10 6 6 8 8 -1 -2 180.0566 estimate D2E/DX2|estimate D2E/DX2 179.2222 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 21 21 22 22 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 10 10 15 15 5 5 5 16 16 16 17 17 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 1 6 1 6 7 13 14 7 13 14 7 13 14 9 10 15 9 10 15 9 10 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 179.6833 -0.8383 1.3792 -179.1423 178.0351 -60.434 56.3464 55.8883 177.4192 -65.8004 -60.2105 61.3204 178.1008 67.0928 -60.1654 -178.4077 -170.1295 62.6123 -55.63 -55.5092 177.2326 58.9902 179.8447 57.9702 -58.2824 57.8422 -64.0322 179.7151 -58.0202 -179.8947 63.8526 82.6928 -96.7823 -151.1681 29.3568 -33.1218 147.4031 -60.4827 179.7382 59.9695 61.5515 -58.2276 -177.9963 177.447 57.6679 -62.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3406 LenP2D= 12075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00284 0.00291 0.00334 0.00417 0.01507 0.01861 0.03278 0.03512 0.03558 0.03566 0.04657 0.04807 0.04823 0.04870 0.05495 0.05508 0.05564 0.06338 0.07912 0.08168 0.08339 0.08433 0.09490 0.12126 0.12202 0.12249 0.15395 0.15981 0.16000 0.16011 0.16148 0.18531 0.19919 0.21755 0.21973 0.22992 0.25017 0.25819 0.26604 0.28659 0.28942 0.29542 0.30251 0.30927 0.32410 0.32653 0.32790 0.32810 0.32851 0.33083 0.34106 0.34115 0.34284 0.37140 0.46087 0.46522 0.47567 0.87450 1.18514 RFO step: Lambda=-1.03463008D-06. 1 2 3 0.00320592 0.00000700 0.00000000 0.00000427 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.38653 2.60081 1.92798 1.92761 2.25814 2.91549 2.95531 2.09150 2.08955 2.92120 2.09527 2.09601 2.95291 2.78249 2.09552 2.91697 2.09553 2.09599 2.09066 2.08871 2.09077 2.13315 2.06563 2.08440 1.99227 1.92109 1.91980 1.89291 1.85214 1.88147 1.95522 1.91221 1.91860 1.90330 1.90714 1.86511 1.92009 1.95872 1.87846 1.98411 1.83405 1.88069 1.96690 1.90515 1.90681 1.91207 1.91237 1.85730 1.93688 1.94381 1.93851 1.88110 1.87937 1.88149 2.15455 2.08800 2.04057 3.14212 3.15992 -3.13696 0.01672 0.00547 -3.12404 3.14033 -1.02821 1.01639 1.00719 3.12183 -1.11675 -1.06347 1.05117 3.09577 1.15893 -1.06869 -3.13503 -2.97574 1.07982 -0.98652 -0.95833 3.09724 1.03089 3.12687 0.99827 -1.02614 1.00710 -1.12150 3.13727 -1.02581 3.12877 1.10435 0.92446 -2.22873 3.13792 -0.01527 -1.09300 2.03700 -1.04762 3.13980 1.04244 1.07707 -1.01870 -3.11606 3.10854 1.01277 -1.08459 -0.00012 0.00005 0.00001 -0.00014 -0.00031 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00008 0.00000 -0.00006 -0.00003 0.00005 0.00006 -0.00003 -0.00001 -0.00006 -0.00003 -0.00005 0.00007 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00014 0.00000 0.00008 0.00012 -0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00011 -0.00025 0.00015 0.00002 0.00004 0.00013 -0.00005 0.00011 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00005 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00009 0.00010 -0.00011 0.00007 -0.00010 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00020 -0.00042 -0.00006 0.00063 -0.00001 -0.00007 0.00002 -0.00008 -0.00006 -0.00060 -0.00032 0.00014 0.00007 -0.00006 -0.00004 -0.00013 -0.00007 -0.00012 0.00035 -0.00021 -0.00015 -0.00026 0.00007 0.00008 0.00025 -0.00017 0.00004 0.00012 -0.00008 0.00027 -0.00015 0.00007 -0.00025 -0.00081 0.00024 0.00012 0.00066 0.00007 -0.00030 0.00013 -0.00014 0.00004 -0.00003 0.00001 -0.00003 -0.00003 0.00018 0.00009 -0.00010 -0.00005 -0.00010 0.00021 -0.00054 0.00036 0.00013 0.00000 0.00375 -0.00134 0.00296 -0.00213 0.00124 0.00107 0.00088 0.00104 0.00087 0.00068 0.00090 0.00073 0.00054 0.00152 0.00111 0.00126 0.00162 0.00121 0.00136 0.00170 0.00129 0.00144 -0.00101 -0.00097 -0.00088 -0.00088 -0.00084 -0.00075 -0.00054 -0.00050 -0.00041 -0.00205 0.00283 -0.00188 0.00301 -0.00184 0.00304 0.00010 0.00013 0.00008 0.00000 0.00002 -0.00003 -0.00005 -0.00002 -0.00007 -0.00009 0.00012 0.00001 -0.00004 0.00017 0.00001 -0.00055 0.00003 0.00009 -0.00001 -0.00012 0.00006 0.00036 0.00020 0.00003 0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00025 -0.00027 -0.00012 -0.00018 0.00049 -0.00017 0.00001 -0.00018 -0.00001 0.00010 -0.00007 0.00016 0.00027 -0.00018 0.00014 -0.00012 -0.00019 0.00010 -0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00005 -0.00007 0.00002 -0.00004 0.00003 0.00008 -0.00016 0.00009 0.00008 0.00068 -0.00036 -0.00069 0.00047 0.00014 -0.00118 -0.00117 -0.00109 -0.00092 -0.00091 -0.00083 -0.00048 -0.00047 -0.00039 0.00391 0.00400 0.00390 0.00359 0.00369 0.00358 0.00356 0.00366 0.00355 0.00034 0.00035 0.00036 0.00049 0.00050 0.00051 0.00028 0.00029 0.00030 -0.00018 0.00014 -0.00030 0.00001 -0.00037 -0.00006 0.00024 0.00018 0.00016 0.00023 0.00016 0.00014 0.00024 0.00017 0.00015 -0.00013 0.00008 0.00000 -0.00024 -0.00025 -0.00005 0.00008 0.00002 0.00002 0.00001 -0.00020 0.00000 -0.00024 -0.00012 0.00017 0.00014 -0.00006 -0.00003 -0.00015 -0.00007 -0.00012 0.00035 -0.00025 -0.00009 -0.00002 -0.00020 -0.00004 0.00007 0.00032 -0.00013 0.00013 -0.00027 0.00026 -0.00005 0.00000 -0.00009 -0.00054 0.00006 0.00026 0.00053 -0.00012 -0.00020 0.00011 -0.00014 0.00004 -0.00003 0.00004 -0.00003 -0.00001 0.00023 0.00002 -0.00008 -0.00009 -0.00007 0.00029 -0.00070 0.00046 0.00022 0.00068 0.00338 -0.00203 0.00343 -0.00199 0.00005 -0.00010 -0.00021 0.00012 -0.00004 -0.00015 0.00042 0.00027 0.00016 0.00543 0.00511 0.00516 0.00522 0.00490 0.00494 0.00527 0.00494 0.00499 -0.00068 -0.00062 -0.00052 -0.00040 -0.00034 -0.00024 -0.00026 -0.00021 -0.00011 -0.00223 0.00297 -0.00218 0.00302 -0.00222 0.00299 0.00035 0.00031 0.00024 0.00022 0.00018 0.00011 0.00019 0.00015 0.00008 2.38640 2.60089 1.92798 1.92738 2.25789 2.91544 2.95540 2.09152 2.08957 2.92120 2.09508 2.09600 2.95267 2.78237 2.09570 2.91711 2.09547 2.09596 2.09051 2.08864 2.09066 2.13350 2.06538 2.08431 1.99225 1.92089 1.91976 1.89299 1.85245 1.88135 1.95536 1.91194 1.91885 1.90325 1.90714 1.86502 1.91955 1.95877 1.87872 1.98465 1.83393 1.88049 1.96701 1.90500 1.90685 1.91205 1.91241 1.85726 1.93687 1.94404 1.93853 1.88102 1.87927 1.88141 2.15484 2.08730 2.04103 3.14233 3.16060 -3.13357 0.01469 0.00890 -3.12603 3.14038 -1.02832 1.01618 1.00730 3.12179 -1.11690 -1.06305 1.05144 3.09593 1.16437 -1.06358 -3.12987 -2.97052 1.08472 -0.98158 -0.95306 3.10218 1.03589 3.12620 0.99765 -1.02666 1.00671 -1.12184 3.13703 -1.02608 3.12856 1.10425 0.92223 -2.22576 3.13574 -0.01225 -1.09521 2.03998 -1.04727 3.14011 1.04267 1.07730 -1.01851 -3.11595 3.10873 1.01292 -1.08451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000063 0.009956 0.003206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.021610e-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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 21 22 10 5 6 11 12 7 13 14 9 10 15 8 16 17 18 19 20 1.2629 1.3763 1.0202 1.02 1.195 1.5428 1.5639 1.1068 1.1057 1.5458 1.1088 1.1092 1.5626 1.4724 1.1089 1.5436 1.1089 1.1091 1.1063 1.1053 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0 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 9 9 21 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 9 9 10 5 5 5 8 8 16 7 7 7 18 18 19 1 1 2 2 2 2 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 21 22 22 6 11 12 11 12 12 7 13 14 13 14 14 9 10 15 10 15 15 8 16 17 16 17 17 18 19 20 19 20 20 2 6 6 122.2205 118.352 119.4274 114.1488 110.0704 109.9964 108.4559 106.1196 107.8005 112.0261 109.5616 109.9274 109.0512 109.2711 106.8629 110.0128 112.2263 107.6278 113.6814 105.0831 107.7558 112.6949 109.1569 109.2524 109.5537 109.5707 106.4152 110.9751 111.372 111.0686 107.7792 107.6798 107.8013 123.4464 119.6338 116.9161 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0001 A37 3 10 6 8 -1 180.03 -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 21 21 22 22 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 10 10 15 15 5 5 5 16 16 16 17 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 1 6 1 6 7 13 14 7 13 14 7 13 14 9 10 15 9 10 15 9 10 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 -179.7344 0.9579 0.3134 -178.9942 179.9276 -58.9122 58.2349 57.7075 178.8676 -63.9853 -60.9325 60.2276 177.3748 66.402 -61.2313 -179.6241 -170.4976 61.8691 -56.5237 -54.908 177.4587 59.0659 179.1567 57.1966 -58.7936 57.7027 -64.2575 179.7523 -58.7748 179.2651 63.2749 52.9675 -127.6971 179.7897 -0.875 -62.6241 116.7113 -60.0239 179.8973 59.7273 61.7118 -58.3669 -178.5369 178.1062 58.0274 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13244 0.85924 0.97168 0.83417 1.05291 1.11084 1.24921 0.37080 0.24005 0.38880 1.15912 0.83129 0.82746 0.71338 1.15794 1.01752 0.97551 0.50539 0.24325 0.18771 1.16034 0.82966 0.94660 0.72583 0.86255 1.02364 0.86297 0.20317 0.16097 0.20002 1.17430 0.81418 0.72445 0.65073 0.81541 0.94162 0.90101 0.02347 0.23776 0.13113 1.17427 0.81423 0.72301 0.62026 0.87434 0.92543 0.87007 0.08411 0.18987 0.10594 1.17425 0.81405 0.72703 0.62383 0.90752 0.83490 0.92500 0.03730 0.01537 0.15368 1.17428 0.81428 0.72446 0.60455 0.85891 0.92068 0.88278 0.07543 0.19034 0.10263 1.17422 0.81435 0.72589 0.67650 0.91647 0.92373 0.88062 0.21495 0.22902 0.15103 1.17453 0.81405 0.79284 0.23312 0.75797 0.89007 0.84379 0.14716 0.09567 0.06988 1.17458 0.81368 0.77994 0.33467 0.81375 0.92205 0.81646 0.21489 0.14438 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3.092898 4.862973 0.000000 5.418222 5.997653 5.270163 2.791222 2.179561 4.256703 1.109148 2.181715 5.139195 4.652699 2.565539 3.158218 3.091655 2.528664 4.874496 1.776244 0.000000 5.506448 5.805191 6.322293 4.265472 2.839071 5.341227 2.197555 1.106328 5.381628 5.753767 4.803625 4.455547 2.606347 3.172576 6.286463 2.544709 3.107843 0.000000 6.639208 7.135945 7.019390 4.757322 3.534830 6.112370 2.201789 1.105299 6.517470 6.493103 4.920505 4.937569 3.809354 3.818445 6.924882 2.528657 2.526895 1.786735 0.000000 6.252740 6.176192 5.680004 4.274340 2.838208 5.347056 2.198785 1.106390 5.812944 5.371680 4.477358 4.817286 3.153944 2.618278 6.294351 3.108428 2.549324 1.786485 1.787037 0.000000 3.243388 1.020241 2.737227 3.893156 4.019460 2.680656 5.554466 6.211370 2.105324 2.376761 4.650447 4.467322 3.660122 3.824801 3.380345 5.996795 6.101606 6.027901 7.299522 6.128200 0.000000 2.561519 1.020049 4.423411 4.473048 4.587338 3.441423 5.994951 6.605539 2.065926 3.798020 5.443871 4.654808 3.882589 4.751690 4.012310 6.165305 6.747773 6.176662 7.647636 6.757131 1.761823 0.000000 1.6444424 0.7549652 0.6226088 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3394 LenP2D= 11989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.18D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.790278144645 -457.730333082194 0.059945062451 -457.965551009220 -0.235217927026 -457.966627928590 -0.001076919370 -458.025936898754 -0.059308970164 -458.061091429071 -0.035154530317 -458.062111972315 -0.001020543245 -458.062309553053 -0.000197580738 -458.062314270642 -0.000004717589 -458.062279848200 0.000034422442 -458.062279799889 0.000000048311 -458.062279928750 -0.000000128861 -458.062279956980 -0.000000028230 -458.062279963840 -0.000000006860 -458.062279964507 -0.000000000667 -458.062279964549 -0.000000000041 -458.062279964553 -0.000000000005 -458.062279965 17 4.561985671021e+02 -2.093191810574e+03 6.659222327716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31098337. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84354374e-01 2.27525831e-01 -5.59978117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003245584 0.056457668 0.037395992 -0.002849305 -0.005340023 0.004264529 0.029576288 -0.075728129 -0.033307550 -0.008692533 0.001432970 0.006394184 -0.000957889 0.000802942 0.000223404 0.007457870 0.002315938 0.020441257 -0.000728071 0.000012548 0.001442635 -0.006394636 -0.000417198 -0.001845711 0.005142348 -0.038042010 -0.037552711 -0.025740665 0.065752955 0.029159030 0.000935160 -0.000221349 -0.001781599 0.002757522 -0.001591877 -0.001878558 -0.000757807 0.000920224 0.000589974 -0.000463589 -0.001658651 0.000641267 -0.003659939 0.000153011 -0.015269944 0.000922213 0.000849571 0.000147879 0.000938128 -0.000877118 0.000302614 0.002279951 0.005309191 -0.003335768 -0.006235801 -0.000095645 0.000005483 0.002500073 -0.005602007 -0.002199208 -0.001543177 -0.014007193 -0.003874520 0.002268273 0.009574181 0.000037322 0.075728129 0.018441328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -458.072812961941 -458.072858370846 -0.000045408905 -458.072857923399 0.000000447447 -458.072936649885 -0.000078726486 -458.072935129265 0.000001520620 -458.072936836704 -0.000001707439 -458.072936850541 -0.000000013837 -458.072936869072 -0.000000018531 -458.072936871133 -0.000000002061 -458.072936871164 -0.000000000031 -458.072936871155 0.000000000009 -458.072936871 11 4.557041209461e+02 -2.080086016435e+03 6.597462992923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31096878. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 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 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 -18.753261 -14.042602 -14.031344 -10.030101 -9.968965 -9.964840 -9.918320 -9.898973 -9.896243 -9.883946 -0.967793 -0.858723 -0.845766 -0.760068 -0.710701 -0.647041 -0.581030 -0.558272 -0.527089 -0.519658 -0.489861 -0.443400 -0.421349 -0.403279 -0.377670 -0.375042 -0.363438 -0.352650 -0.338051 -0.321844 -0.315272 -0.312882 -0.308136 -0.294364 -0.286676 -0.284284 -0.249087 -0.223925 -0.043209 -0.033613 -0.026436 0.037091 0.078314 0.081869 0.100482 0.101815 0.114763 0.122616 0.131030 0.144640 0.153706 0.161593 0.169585 0.181861 0.184985 0.190235 0.199080 0.208451 0.226838 0.231283 0.256818 0.259896 0.272789 0.278137 0.288721 0.304677 0.313175 0.328471 0.345908 0.352358 0.362336 0.383602 0.397177 0.408014 0.430833 0.438579 0.452505 0.467434 0.469471 0.488741 0.492668 0.502422 0.511939 0.526812 0.582068 0.637909 0.657836 0.662530 0.726930 0.791219 0.796281 0.803455 0.846172 0.859306 0.893856 0.925220 0.939895 0.978101 0.984264 0.995255 1.025784 1.044725 1.080835 1.097420 1.116312 1.145082 1.178798 1.187331 1.251000 1.304953 1.347118 1.369424 1.428098 1.683903 22.387439 22.491574 22.536547 22.599190 22.626945 22.647918 22.666542 31.431728 31.479860 41.544003 29.117449 22.045688 22.047738 15.958496 15.956800 15.948459 15.957786 15.957920 15.958865 15.957679 2.488974 2.149439 2.201155 1.475533 1.399301 1.437644 1.520413 1.675857 1.240936 1.367427 1.404765 1.123915 0.957911 1.338511 1.359224 1.419542 1.700765 1.476816 1.236219 1.765405 1.364752 1.330234 1.440065 1.233692 1.372702 1.094545 2.027819 2.341620 2.107764 1.869273 1.810178 1.390368 1.293051 1.163597 1.210919 1.124171 1.025347 1.590243 1.018578 1.373882 1.294629 1.298825 1.089647 1.093956 1.321112 1.496396 1.356600 1.560039 1.440628 1.356407 1.516514 1.445213 1.236153 1.455373 1.396308 1.618708 1.633180 1.705543 1.523779 1.519700 1.609456 1.764369 2.060431 2.278250 1.519253 1.886762 2.227025 2.009619 2.305307 2.226177 2.757994 1.933711 2.081267 2.082864 2.068631 2.020779 1.875993 1.916990 2.296901 3.458749 2.838424 2.870990 2.735724 3.030061 3.102222 3.080197 3.327637 3.096678 2.967510 3.023782 2.495451 3.065227 2.568379 2.669729 2.758362 2.611386 2.704170 2.790592 2.697696 2.928740 3.324928 3.786896 2.770899 5.157576 57.412882 57.403770 57.414856 57.408918 57.392901 57.380579 57.373088 80.073826 80.059794 105.844095 4.557041209461D+02 PT831.900S 2018-02-13T19:49:39.000+01:00 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 O N N C C C C C C C H H H H H H H H H H H H -0.210144 -0.618566 0.024254 -0.414056 -0.381537 -0.212925 -0.348335 -0.706779 0.180916 -0.231398 0.224301 0.242226 0.216575 0.220896 0.282103 0.199670 0.199529 0.214117 0.223160 0.216350 0.341112 0.338532 0.00000 -9.96484 -9.91832 -9.89897 -9.89624 -9.88395 -0.96779 -0.85872 -0.84577 -0.76007 -0.71070 -0.64704 -0.58103 -0.55827 -0.52709 -0.51966 -0.48986 -0.44340 -0.42135 -0.40328 -0.37767 -0.37504 -0.36344 -0.35265 -0.33805 -0.32184 -0.31527 -0.31288 -0.30814 -0.29436 -0.28668 -0.28428 -0.24909 -0.22393 -0.04321 -0.03361 -0.02644 0.03709 0.07831 0.08187 0.10048 0.10181 0.11476 0.12262 0.13103 0.14464 0.15371 0.16159 0.16958 0.18186 0.18499 0.19024 0.19908 0.20845 0.22684 0.23128 0.25682 0.25990 0.27279 0.27814 0.28872 0.30468 0.31318 0.32847 0.34591 0.35236 0.36234 0.38360 0.39718 0.40801 0.43083 0.43858 0.45251 0.46743 0.46947 0.48874 0.49267 0.50242 0.51194 0.52681 0.58207 0.63791 0.65784 0.66253 0.72693 0.79122 0.79628 0.80346 0.84617 0.85931 0.89386 0.92522 0.93990 0.97810 0.98426 0.99525 1.02578 1.04472 1.08084 1.09742 1.11631 1.14508 1.17880 1.18733 1.25100 1.30495 1.34712 1.36942 1.42810 1.68390 22.38744 22.49157 22.53655 22.59919 22.62695 22.64792 22.66654 31.43173 31.47986 41.54400 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 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 -18.75326 -14.04260 -14.03134 -10.03010 -9.96897 -9.96484 -9.91832 -9.89897 -9.89624 -9.88395 -0.96779 -0.85872 -0.84577 -0.76007 -0.71070 -0.64704 -0.58103 -0.55827 -0.52709 -0.51966 -0.48986 -0.44340 -0.42135 -0.40328 -0.37767 -0.37504 -0.36344 -0.35265 -0.33805 -0.32184 -0.31527 -0.31288 -0.30814 -0.29436 -0.28668 -0.28428 -0.24909 -0.22393 -0.04321 -0.03361 -0.02644 0.03709 0.07831 0.08187 0.10048 0.10181 0.11476 0.12262 0.13103 0.14464 0.15371 0.16159 0.16958 0.18186 0.18499 0.19024 0.19908 0.20845 0.22684 0.23128 0.25682 0.25990 0.27279 0.27814 0.28872 0.30468 0.31318 0.32847 0.34591 0.35236 0.36234 0.38360 0.39718 0.40801 0.43083 0.43858 0.45251 0.46743 0.46947 0.48874 0.49267 0.50242 0.51194 0.52681 0.58207 0.63791 0.65784 0.66253 0.72693 0.79122 0.79628 0.80346 0.84617 0.85931 0.89386 0.92522 0.93990 0.97810 0.98426 0.99525 1.02578 1.04472 1.08084 1.09742 1.11631 1.14508 1.17880 1.18733 1.25100 1.30495 1.34712 1.36942 1.42810 1.68390 22.38744 22.49157 22.53655 22.59919 22.62695 22.64792 22.66654 31.43173 31.47986 41.54400 0.58056 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10833 0.03632 0.04283 0.01576 -0.00878 0.00818 0.02195 0.03078 0.00851 0.00817 0.02441 -0.00848 -0.01147 -0.01046 -0.02945 0.03109 -0.03724 0.01369 0.00125 -0.00411 -0.00615 0.00154 -0.00335 0.00034 0.00110 0.00054 -0.00009 -0.00066 -0.00086 0.00474 -0.00139 -0.01466 -0.00275 -0.00737 0.00150 -0.00478 -0.00572 -0.01064 -0.01873 0.01407 -0.00947 -0.00061 0.01621 0.02030 0.00684 0.02567 0.00888 -0.01083 -0.02209 -0.00552 -0.00442 0.01371 0.00094 -0.01115 0.00812 -0.01775 -0.00831 -0.01827 -0.00039 0.00001 0.00926 -0.00103 0.01734 0.01147 -0.01400 -0.00296 0.00055 0.01363 0.00522 -0.01290 0.01397 -0.00825 -0.00160 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-0.13426 -2.31763 0.06386 0.24548 0.11846 0.05648 -1.39529 0.24831 -0.26375 0.01404 0.08104 0.00644 -0.02765 0.00593 0.20442 -0.03845 -0.09320 -0.19476 0.05643 -0.03700 0.47800 0.61965 0.05892 -0.25742 -0.05777 0.03849 0.05999 0.02368 -0.00110 0.00028 -0.00672 -0.02125 0.01140 -0.01929 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13253 0.85918 0.97454 0.85680 1.11154 1.08321 1.18153 0.39129 0.24930 0.40912 1.15913 0.83128 0.82786 0.72209 1.09510 1.00542 1.04054 0.39912 0.22946 0.30269 1.16044 0.82961 0.95222 0.75699 0.85644 0.98960 0.86232 0.21772 0.17255 0.21745 1.17432 0.81420 0.72536 0.65627 0.80129 0.94816 0.90015 0.03002 0.21679 0.13669 1.17429 0.81424 0.72356 0.62469 0.86778 0.92526 0.86740 0.06393 0.18695 0.10919 1.17430 0.81403 0.72921 0.61835 0.90559 0.81876 0.92632 0.06335 0.02391 0.13929 1.17430 0.81430 0.72422 0.61191 0.85311 0.92021 0.87813 0.07219 0.18929 0.10865 1.17426 0.81437 0.72458 0.68706 0.90746 0.91808 0.87540 0.20865 0.22948 0.15587 1.17459 0.81410 0.79192 0.24656 0.77416 0.88226 0.80446 0.12037 0.09034 0.10738 1.17466 0.81369 0.78629 0.36407 0.79797 0.90293 0.80313 0.21540 0.14019 0.21030 0.51256 0.27260 0.50852 0.24131 0.51324 0.27697 0.51272 0.27371 0.50217 0.21370 0.51340 0.28670 0.51375 0.29052 0.51059 0.27710 0.51118 0.27017 0.51057 0.27735 0.48583 0.15935 0.48639 0.17265 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 O N N C C C C C C C H H H H H H H H H H H H -0.249030 -0.612698 -0.015320 -0.403246 -0.357283 -0.213106 -0.346320 -0.695190 0.193865 -0.208617 0.214836 0.250172 0.209794 0.213566 0.284131 0.199894 0.195729 0.212313 0.218649 0.212076 0.354820 0.340965 0.00000 -6.75792996e-02 1.31471607e-01 -2.64033226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1718 0.3342 -0.6711 0.7691 -56.4793 -76.6658 -56.9548 6.0885 -3.9553 -6.0858 6.8873 -13.2992 6.4119 6.0885 -3.9553 -6.0858 38.1000 -58.0294 -51.5896 -6.5411 3.7630 -28.0228 18.9481 -16.9655 -37.3509 -9.1786 -1597.7231 -769.5343 -355.1191 0.0286 -134.9442 -19.4358 -79.2868 -99.9914 -37.4579 -391.4797 -320.5519 -171.4810 -29.1060 -60.6023 -10.3039 0 -458.0729369 3.937E-9 1.123E-4 5.120562,-9.8876226,4.7670606,4.5266299,-2.9406774,-4.5246565 C01 [X(C7H12N2O1)] -0.0675793 0.1314716 -0.2640332 @ -0.000253879 -0.000186575 -0.000083322 -0.000062561 0.000048483 -0.000176666 -0.000094845 0.000276954 0.000106253 0.000095941 0.000093624 -0.000058444 0.000006536 -0.000002995 0.000022953 -0.000130096 0.000007594 -0.000168964 0.000028182 -0.000004428 0.000023418 -0.000049997 0.000010148 -0.000045867 0.000481090 0.000182407 0.000336625 0.000050700 -0.000284583 -0.000072911 -0.000028008 0.000008747 0.000015497 -0.000043457 0.000002252 -0.000004336 -0.000006759 -0.000054524 0.000067089 -0.000012867 0.000011668 -0.000026176 0.000079774 -0.000006345 0.000018657 0.000017303 -0.000025494 -0.000000930 0.000006658 0.000005925 -0.000000840 -0.000020181 -0.000048882 0.000037710 0.000020299 -0.000000607 -0.000024925 -0.000018709 0.000044484 0.000018434 -0.000016252 0.000011041 -0.000070565 -0.000048874 -0.000088896 0.000087309 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,10,6,9,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCCC3C2HHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s6;s3s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000254947 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:8,7,5,4,10,6,9,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCCC3C2HHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s6;s3s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-682.inp" -scrdir="/scratch/" chk=000254947-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 000254947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000505 0.000121 0.050979 0.016492 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.621777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.5626247639 124 288 124 38 38 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 22 22 22 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 0 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,10,6,9,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCCC3C2HHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s6;s3s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324874 0.000000 4.804924 3.461806 0.000000 2.971874 3.643309 3.570079 0.000000 3.610659 3.864168 3.873124 1.542812 0.000000 2.447080 2.506597 2.667290 1.563885 2.607715 0.000000 4.739371 5.349775 5.223735 2.560994 1.545830 3.976214 0.000000 5.764394 6.079032 6.028440 3.942693 2.571680 5.179086 1.543596 0.000000 1.262898 1.376290 3.584096 2.561276 3.151941 1.562612 4.546340 5.538205 0.000000 3.701823 2.779755 1.194958 2.521082 3.092957 1.472429 4.513098 5.505865 2.541272 0.000000 3.957594 4.546481 3.656834 1.106777 2.185680 2.183251 2.793615 4.240231 3.506613 2.778062 0.000000 2.604513 3.980222 4.559331 1.105742 2.183958 2.151425 2.817743 4.246956 2.697793 3.431279 1.787699 0.000000 3.125476 3.346858 4.257295 2.180629 1.108772 2.847879 2.176670 2.792491 2.795640 3.449850 3.099335 2.519358 0.000000 4.297161 3.954330 3.228641 2.185628 1.109158 2.848491 2.179810 2.804574 3.548847 2.762013 2.551504 3.101126 1.781318 0.000000 2.720141 3.155204 3.189183 2.173878 3.532654 1.108904 4.733520 6.067556 2.138513 2.096089 2.461283 2.441441 3.841373 3.840872 0.000000 4.539721 5.612739 5.949673 2.776914 2.178144 4.247077 1.108908 2.181318 4.645402 5.083582 3.097943 2.577372 2.530293 3.092897 4.862973 0.000000 5.418222 5.997653 5.270164 2.791221 2.179560 4.256704 1.109148 2.181716 5.139196 4.652698 2.565540 3.158218 3.091655 2.528664 4.874497 1.776244 0.000000 5.506448 5.805191 6.322294 4.265471 2.839070 5.341228 2.197554 1.106327 5.381628 5.753766 4.803626 4.455547 2.606346 3.172575 6.286463 2.544708 3.107843 0.000000 6.639209 7.135945 7.019391 4.757322 3.534830 6.112371 2.201790 1.105299 6.517470 6.493103 4.920505 4.937569 3.809354 3.818445 6.924883 2.528658 2.526895 1.786735 0.000000 6.252740 6.176192 5.680004 4.274340 2.838208 5.347057 2.198786 1.106390 5.812944 5.371680 4.477358 4.817287 3.153943 2.618277 6.294352 3.108428 2.549324 1.786485 1.787037 0.000000 3.243388 1.020241 2.737227 3.893156 4.019461 2.680656 5.554466 6.211370 2.105325 2.376760 4.650447 4.467322 3.660123 3.824801 3.380345 5.996795 6.101606 6.027901 7.299523 6.128200 0.000000 2.561520 1.020049 4.423412 4.473049 4.587340 3.441424 5.994952 6.605539 2.065926 3.798020 5.443872 4.654809 3.882590 4.751691 4.012311 6.165306 6.747773 6.176662 7.647637 6.757132 1.761824 0.000000 C7H12N2O 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 0 128.08769999999998 AuxInfo=1/0/N:8,7,5,4,10,6,9,3,2,1/CRV:5.2,7.3,8.1,10.1/rA:22O1NN1CCCCCC3C2HHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s1s2s6;s3s6;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6444423 0.7549652 0.6226087 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= 3570 NPrTT= 18012 LenC2= 3394 LenP2D= 11989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.18D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -457.804860755756 -457.677727082822 0.127133672934 -457.966870770079 -0.289143687257 -457.983880840712 -0.017010070633 -458.054922375295 -0.071041534583 -458.071863892790 -0.016941517495 -458.072895179843 -0.001031287053 -458.073032486208 -0.000137306364 -458.073045950726 -0.000013464519 -458.072956365594 0.000089585132 -458.072955723692 0.000000641903 -458.072956526184 -0.000000802492 -458.072956526150 0.000000000034 -458.072956532042 -0.000000005893 -458.072956532932 -0.000000000889 -458.072956533006 -0.000000000074 -458.072956533010 -0.000000000005 -458.072956533 17 4.557040607089e+02 -2.080085786721e+03 6.597461447147e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31097086. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31094273. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.43D+02 5.39D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 4.10D+01 1.17D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 2.19D-01 5.58D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 7.49D-05 8.39D-04. 33 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 6.48D-09 1.47D-05. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 3.30D-13 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.296 3.821 95.419 6.428 6.129 78.747 116.515 14.121 194.977 18.779 33.584 137.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT562.900S 2018-02-13T19:52:13.000+01:00 -18.75327 -14.04261 -14.03134 -10.03011 -9.96897 -9.96484 -9.91832 -9.89897 -9.89624 -9.88394 -0.96780 -0.85872 -0.84577 -0.76007 -0.71070 -0.64704 -0.58103 -0.55827 -0.52709 -0.51966 -0.48986 -0.44340 -0.42135 -0.40328 -0.37767 -0.37504 -0.36344 -0.35265 -0.33806 -0.32184 -0.31527 -0.31288 -0.30814 -0.29437 -0.28668 -0.28428 -0.24909 -0.22393 -0.04321 -0.03361 -0.02644 0.03709 0.07831 0.08186 0.10048 0.10181 0.11476 0.12261 0.13103 0.14464 0.15370 0.16159 0.16958 0.18186 0.18498 0.19023 0.19907 0.20845 0.22684 0.23127 0.25681 0.25987 0.27279 0.27811 0.28872 0.30467 0.31318 0.32842 0.34591 0.35235 0.36233 0.38359 0.39717 0.40800 0.43083 0.43856 0.45250 0.46743 0.46947 0.48873 0.49266 0.50242 0.51191 0.52680 0.58207 0.63791 0.65782 0.66253 0.72692 0.79121 0.79626 0.80345 0.84617 0.85931 0.89386 0.92522 0.93989 0.97810 0.98426 0.99525 1.02579 1.04472 1.08084 1.09742 1.11629 1.14508 1.17880 1.18733 1.25100 1.30495 1.34707 1.36942 1.42810 1.68389 22.38744 22.49157 22.53655 22.59919 22.62695 22.64792 22.66654 31.43172 31.47986 41.54400 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 O N N C C C C C C C H H H H H H H H H H H H -0.248999 -0.612643 -0.015312 -0.403134 -0.357407 -0.213226 -0.346318 -0.695153 0.193794 -0.208590 0.214828 0.250162 0.209833 0.213582 0.284149 0.199894 0.195733 0.212300 0.218643 0.212067 0.354826 0.340972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.248999 0.083155 -0.015312 0.061855 0.066008 0.070923 0.049309 -0.052143 0.193794 -0.208590 0.00000 -8.90536779e-02 -1.34742425e-01 2.55942975e-01 8.82959309e+01 3.82125640e+00 9.54187215e+01 6.42822577e+00 6.12852581e+00 7.87465691e+01 -13.4338 -0.0014 -0.0008 0.0002 6.3946 8.1005 44.2628 51.5182 71.2470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9862 51.3889 71.2110 100.4199 126.8893 149.8836 208.2103 226.5130 257.7119 348.8133 384.2940 406.4738 470.5835 516.6920 566.1987 592.6442 650.9597 705.9598 731.6749 774.8276 802.3743 881.2987 905.7259 953.7450 989.0618 1055.3424 1071.6599 1092.3424 1102.2686 1137.6212 1192.3699 1218.1559 1259.6972 1281.8671 1293.4791 1304.9699 1332.8021 1339.6293 1361.8136 1389.6025 1454.4665 1467.7240 1476.0963 1477.7979 1487.7323 1595.6586 1655.6368 2176.0417 2963.6270 2971.5041 2973.6911 2994.1351 3004.3755 3006.3881 3030.9437 3066.4996 3072.2351 3073.9757 3507.8834 3658.2271 4.7723 4.1081 1.7272 4.7560 2.4895 6.6073 3.7357 1.1621 2.4055 5.1916 2.8969 4.2204 6.0076 2.2839 3.5768 1.2808 1.6227 3.6774 1.0917 1.3578 3.3612 1.8293 1.8539 1.6766 2.4899 2.6655 1.9947 2.6059 2.1901 1.5793 1.4428 1.3338 1.3647 1.2740 1.1853 1.1739 2.6478 1.5756 1.5589 1.2153 1.0808 1.0707 1.0601 1.0509 1.0807 1.4118 3.9574 12.5255 1.0585 1.0594 1.0366 1.0699 1.0860 1.0842 1.1030 1.1029 1.1019 1.0993 1.0453 1.1044 0.0054 0.0064 0.0052 0.0283 0.0236 0.0875 0.0954 0.0351 0.0941 0.3722 0.2521 0.4108 0.7838 0.3592 0.6756 0.2651 0.4051 1.0798 0.3443 0.4803 1.2750 0.8371 0.8961 0.8986 1.4351 1.7491 1.3497 1.8320 1.5678 1.2042 1.2086 1.1661 1.2759 1.2334 1.1684 1.1778 2.7712 1.6659 1.7034 1.3827 1.3471 1.3590 1.3609 1.3522 1.4093 2.1179 6.3914 34.9446 5.4774 5.5113 5.4007 5.6513 5.7756 5.7737 5.9702 6.1106 6.1279 6.1201 7.5788 8.7082 12.9475 0.3406 0.1005 4.8700 0.1375 9.8881 3.2722 0.3645 4.0660 3.1450 0.4487 5.1764 4.8559 0.8104 13.1333 153.0378 130.5300 22.2245 13.3038 0.7162 2.2679 1.9129 6.8387 1.5059 1.4421 0.9910 0.6576 1.2600 4.4524 4.1314 21.0545 2.8795 4.0418 1.5848 4.0779 4.8435 86.8170 22.2805 2.7078 10.1432 9.9272 0.2641 6.9550 10.8130 15.8785 84.5649 302.1272 18.4915 2.7168 40.7449 39.7323 21.4386 7.5018 12.8748 20.2444 0.5955 92.3283 49.8590 40.3104 45.9653 8 7 7 6 6 6 6 6 6 6 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