Gaussian 09 GINC-KIMIK2020 CBGUSER 000075538 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,7,6,4,2,3,5,8,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s5;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28996.inp" -scrdir="/scratch/" chk=000075538.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075538 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 14 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 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 10 28 3 4 11 12 5 13 14 6 15 16 8 17 18 7 19 20 9 21 22 23 24 25 26 27 29 30 31 1.4581 1.456 1.0196 1.5302 1.5321 1.0971 1.0972 1.5312 1.0966 1.0967 1.5309 1.0969 1.097 1.5277 1.0973 1.0975 1.5309 1.097 1.097 1.521 1.0965 1.0966 1.0967 1.0969 1.0946 1.0946 1.0944 1.095 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 8 8 10 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 8 8 17 4 4 4 7 7 19 6 6 6 9 9 21 1 1 1 5 5 23 7 7 7 25 25 26 1 1 1 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 28 28 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 110.8863 109.6395 109.319 113.398 109.289 109.2024 108.962 109.0141 106.7614 111.2225 109.4 109.5456 109.7539 109.6383 107.1921 113.2983 109.2358 108.9813 109.1253 109.2111 106.7826 111.1943 109.4913 109.3375 109.8442 109.7692 107.1132 113.1787 109.2351 109.1317 109.0245 109.2824 106.7889 113.4818 109.319 109.3458 108.7725 108.8624 106.8447 110.3197 109.9378 110.1951 109.1742 109.3031 107.8644 110.8633 110.8761 110.3533 108.291 108.1873 108.1731 111.5629 109.4319 111.2607 107.8771 109.1107 107.4535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 28 28 28 8 8 8 28 28 28 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 10 10 10 10 10 10 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 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 23 24 5 23 24 29 30 31 29 30 31 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 1 23 24 1 23 24 1 23 24 9 21 22 9 21 22 9 21 22 25 26 27 25 26 27 25 26 27 178.9648 -60.5783 58.1809 58.1582 178.6151 -62.6257 -61.2808 179.4163 60.8262 59.7152 -59.5877 -178.1779 179.0473 -59.5435 57.6856 57.2749 178.6841 -64.0868 -59.176 62.2332 179.4623 178.9281 57.0523 -59.2699 -59.1171 179.0072 62.6849 57.0463 -64.8295 178.8483 178.5883 -59.8463 57.2202 57.3862 178.9516 -63.982 -60.1042 61.4612 178.5277 177.489 55.8238 -60.59 -60.5735 177.7613 61.3475 55.8157 -65.8495 177.7367 -179.6317 59.4542 -58.3159 59.009 -61.9051 -179.6751 -58.5163 -179.4304 62.7995 178.9063 57.2984 -59.3508 -59.3102 179.0818 62.4326 57.0698 -64.5382 178.8127 60.1365 -60.1828 179.9816 -177.9508 61.7298 -58.1057 -61.8756 177.8051 57.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25473 LenC2= 4632 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.50D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00345 0.00354 0.00357 0.00367 0.00373 0.00411 0.00490 0.00926 0.02192 0.03444 0.03447 0.03448 0.03476 0.03498 0.03536 0.04365 0.04759 0.04801 0.04805 0.04807 0.04829 0.04868 0.05533 0.05593 0.05602 0.06962 0.07620 0.08343 0.08428 0.08442 0.08455 0.08458 0.08472 0.09143 0.11863 0.12254 0.12266 0.12268 0.12294 0.12298 0.12319 0.12762 0.15733 0.15942 0.16000 0.16002 0.16163 0.16292 0.21012 0.21901 0.21906 0.21909 0.21910 0.21934 0.22672 0.26204 0.29233 0.29267 0.29354 0.29396 0.29567 0.29990 0.30490 0.33471 0.33930 0.33981 0.34001 0.34008 0.34012 0.34014 0.34019 0.34025 0.34048 0.34056 0.34058 0.34071 0.34161 0.34224 0.34270 0.34286 0.34300 0.34308 0.34439 0.37287 0.38647 0.44461 RFO step: Lambda=-5.04913659D-08. 1 2 3 0.00129081 0.00000126 0.00000000 0.00000150 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.79270 2.78535 1.94469 2.92033 2.92042 2.09764 2.09826 2.91926 2.09821 2.09796 2.92044 2.09833 2.09821 2.91171 2.09254 2.10071 2.92151 2.09817 2.09830 2.91797 2.09630 2.09625 2.09588 2.12065 2.09104 2.09106 2.08943 2.11466 2.08757 2.09056 2.00190 1.94039 1.95548 1.97823 1.90667 1.90696 1.90745 1.90677 1.85362 1.97385 1.90618 1.90565 1.91227 1.90775 1.85431 1.97812 1.90743 1.90691 1.90687 1.90678 1.85359 1.97420 1.92251 1.90438 1.89345 1.90674 1.85898 1.97867 1.90807 1.90812 1.90569 1.90575 1.85336 1.97163 1.90486 1.90478 1.91242 1.91232 1.85411 1.94015 1.88245 1.96709 1.90878 1.90619 1.85656 1.93624 1.93637 1.94776 1.87753 1.88157 1.88159 1.99830 1.91618 1.91009 1.88698 1.87228 1.87582 -3.12648 -1.03409 1.01003 0.91570 3.00809 -1.23098 -0.98661 -3.11254 1.11570 1.24680 -0.87914 -2.93408 3.13757 -1.01132 1.00945 1.00612 3.14041 -1.12201 -1.01482 1.11947 3.14024 3.14102 1.00983 -1.01147 -1.01114 3.14086 1.11955 1.01012 -1.12106 3.14082 -3.14019 -1.01801 1.01684 1.01211 3.13429 -1.11405 -1.01324 1.10893 -3.13940 -3.14084 1.01184 -1.01021 -1.00934 -3.13985 1.12128 1.01158 -1.11893 -3.14098 -3.13770 1.06881 -0.95640 1.00705 -1.06963 -3.09484 -1.01287 -3.08955 1.16843 -3.14097 1.01019 -1.00912 -1.00914 -3.14116 1.12271 1.01027 -1.12176 -3.14107 1.04222 -1.04369 3.14081 -3.11318 1.08410 -1.01460 -1.08539 3.11189 1.01320 -0.00002 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00023 -0.00024 0.00011 0.00011 0.00008 -0.00016 0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00022 -0.00024 0.00012 -0.00022 -0.00044 -0.00056 -0.00027 -0.00056 -0.00068 -0.00040 0.00056 0.00080 0.00090 0.00075 0.00100 0.00110 -0.00058 -0.00067 -0.00041 -0.00051 -0.00060 -0.00035 -0.00059 -0.00068 -0.00043 -0.00062 -0.00057 -0.00063 -0.00065 -0.00060 -0.00067 -0.00059 -0.00054 -0.00060 -0.00047 -0.00051 -0.00049 -0.00037 -0.00041 -0.00039 -0.00059 -0.00063 -0.00061 -0.00113 -0.00110 -0.00117 -0.00117 -0.00113 -0.00121 -0.00108 -0.00105 -0.00113 -0.00051 -0.00062 -0.00049 -0.00026 -0.00038 -0.00024 -0.00057 -0.00069 -0.00055 -0.00051 -0.00048 -0.00054 -0.00054 -0.00052 -0.00057 -0.00047 -0.00044 -0.00050 0.00024 0.00006 0.00016 0.00030 0.00013 0.00022 0.00022 0.00005 0.00014 -0.00004 0.00010 0.00000 0.00002 -0.00004 -0.00003 -0.00002 0.00007 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00008 -0.00009 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 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0.00124 0.00095 0.00119 0.00121 -0.00009 -0.00032 0.00010 -0.00006 -0.00029 0.00013 -0.00019 -0.00042 0.00000 -0.00065 -0.00057 -0.00071 -0.00070 -0.00063 -0.00077 -0.00061 -0.00053 -0.00068 -0.00064 -0.00070 -0.00052 -0.00052 -0.00058 -0.00040 -0.00074 -0.00080 -0.00062 -0.00138 -0.00137 -0.00144 -0.00150 -0.00148 -0.00155 -0.00138 -0.00136 -0.00143 -0.00061 -0.00066 -0.00058 -0.00036 -0.00041 -0.00033 -0.00086 -0.00091 -0.00084 -0.00053 -0.00055 -0.00055 -0.00061 -0.00063 -0.00063 -0.00047 -0.00049 -0.00049 0.00026 0.00009 0.00017 0.00031 0.00013 0.00021 0.00026 0.00009 0.00017 2.79257 2.78541 1.94468 2.92044 2.92047 2.09763 2.09825 2.91948 2.09816 2.09791 2.92045 2.09832 2.09820 2.91180 2.09253 2.10063 2.92146 2.09816 2.09828 2.91807 2.09630 2.09626 2.09583 2.12069 2.09103 2.09105 2.08945 2.11469 2.08760 2.09055 2.00183 1.94036 1.95555 1.97825 1.90663 1.90697 1.90744 1.90668 1.85374 1.97362 1.90627 1.90574 1.91216 1.90768 1.85458 1.97800 1.90739 1.90699 1.90690 1.90676 1.85369 1.97389 1.92235 1.90428 1.89366 1.90687 1.85926 1.97854 1.90803 1.90813 1.90577 1.90577 1.85343 1.97178 1.90485 1.90474 1.91236 1.91225 1.85413 1.94030 1.88254 1.96711 1.90852 1.90604 1.85669 1.93635 1.93648 1.94756 1.87755 1.88154 1.88157 1.99827 1.91619 1.91032 1.88681 1.87237 1.87569 -3.12733 -1.03510 1.00923 0.91482 3.00705 -1.23180 -0.98563 -3.11133 1.11694 1.24775 -0.87794 -2.93287 3.13748 -1.01164 1.00954 1.00606 3.14012 -1.12188 -1.01501 1.11905 3.14024 3.14037 1.00926 -1.01218 -1.01185 3.14023 1.11879 1.00951 -1.12160 3.14015 -3.14083 -1.01871 1.01632 1.01159 3.13371 -1.11445 -1.01398 1.10813 -3.14002 3.14096 1.01047 -1.01165 -1.01084 -3.14133 1.11973 1.01020 -1.12029 3.14077 -3.13831 1.06815 -0.95699 1.00669 -1.07004 -3.09517 -1.01373 -3.09046 1.16759 -3.14150 1.00964 -1.00967 -1.00975 3.14139 1.12208 1.00980 -1.12224 -3.14156 1.04249 -1.04360 3.14097 -3.11287 1.08423 -1.01438 -1.08512 3.11198 1.01337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.005143 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271139e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 10 28 3 4 11 12 5 13 14 6 15 16 8 17 18 7 19 20 9 21 22 23 24 25 26 27 29 30 31 1.4778 1.4739 1.0291 1.5454 1.5454 1.11 1.1104 1.5448 1.1103 1.1102 1.5454 1.1104 1.1103 1.5408 1.1073 1.1116 1.546 1.1103 1.1104 1.5441 1.1093 1.1093 1.1091 1.1222 1.1065 1.1065 1.1057 1.119 1.1047 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 8 8 10 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 3 8 8 17 4 4 4 7 7 19 6 6 6 9 9 21 1 1 1 5 5 23 7 7 7 25 25 26 1 1 1 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 28 28 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 29 30 31 30 31 31 114.7003 111.1761 112.0406 113.3441 109.2444 109.261 109.2889 109.2498 106.2044 113.0931 109.2158 109.1858 109.5649 109.3062 106.2444 113.3378 109.2877 109.2582 109.2558 109.2506 106.2028 113.1131 110.1514 109.1132 108.4867 109.2483 106.5119 113.3694 109.3245 109.3273 109.1878 109.1915 106.1895 112.9662 109.1403 109.1356 109.5734 109.5681 106.2327 111.1623 107.8563 112.7062 109.3649 109.2164 106.3733 110.9386 110.9457 111.5981 107.5745 107.8059 107.8072 114.4942 109.7892 109.4399 108.1158 107.2739 107.4767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 28 28 28 8 8 8 28 28 28 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 10 10 10 10 10 10 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 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 23 24 5 23 24 29 30 31 29 30 31 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 19 20 7 19 20 7 19 20 1 23 24 1 23 24 1 23 24 9 21 22 9 21 22 9 21 22 25 26 27 25 26 27 25 26 -179.1342 -59.2488 57.8703 52.4656 172.3509 -70.53 -56.5283 -178.3357 63.9248 71.4365 -50.3708 -168.1103 179.7697 -57.9445 57.837 57.6463 179.9322 -64.2863 -58.1451 64.1407 179.9223 179.9673 57.8592 -57.9528 -57.9341 179.9578 64.1458 57.8759 -64.2322 179.9558 -179.9196 -58.3279 58.2605 57.9898 179.5815 -63.8301 -58.0545 63.5372 -179.8744 180.0432 57.9742 -57.8811 -57.831 -179.9 64.2448 57.9591 -64.1099 180.0349 -179.7769 61.238 -54.7979 57.6995 -61.2855 -177.3215 -58.0329 -177.0179 66.9461 -179.9643 57.8796 -57.8184 -57.8192 180.0247 64.3266 57.8843 -64.2718 -179.9698 59.715 -59.7988 179.9549 -178.372 62.1141 -58.1321 -62.188 178.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,6,4,2,3,5,8,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s5;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.977072 0.000000 3.808904 1.530249 0.000000 6.323684 1.532149 2.559546 0.000000 2.450973 2.526342 1.531152 3.908963 0.000000 7.535403 2.558610 3.928720 1.530882 5.084707 0.000000 8.859956 3.927118 5.115219 2.555796 6.423582 1.530884 0.000000 1.458146 3.883566 2.523834 5.083130 1.527725 6.409853 7.638716 0.000000 10.087314 5.110455 6.442995 3.918838 7.636523 2.551988 1.520999 8.946714 0.000000 1.456009 6.241622 4.923614 7.482505 3.753525 8.788153 10.037958 2.399993 11.332813 0.000000 5.089934 1.097058 2.157383 2.154848 2.738392 2.788636 4.199507 4.167404 5.227646 6.421356 0.000000 5.089577 1.097150 2.156343 2.155588 2.752280 2.773395 4.215610 4.161155 5.223432 6.404870 1.761107 0.000000 4.093937 2.158491 1.096635 2.799544 2.163806 4.218045 5.253699 2.744465 6.629851 5.034622 3.062238 2.496308 0.000000 4.110106 2.160369 1.096656 2.787402 2.162346 4.221983 5.228855 2.764347 6.624707 5.067252 2.512061 3.062940 1.765276 0.000000 6.506338 2.158258 2.778300 1.096909 4.202385 2.155728 2.799219 5.197740 4.206842 7.560490 3.059471 2.510317 2.569214 3.093186 0.000000 6.515099 2.155071 2.791570 1.097023 4.199114 2.156915 2.763612 5.215371 4.194854 7.586911 2.491350 3.057806 3.139088 2.570235 1.761128 0.000000 2.696914 2.762418 2.160971 4.188940 1.097332 5.204732 6.588213 2.162464 7.713014 4.058038 2.518182 3.098264 3.068190 2.500020 4.725603 4.368670 0.000000 2.692001 2.739150 2.159160 4.181945 1.097545 5.178553 6.589384 2.161668 7.694323 4.043568 3.040773 2.507715 2.516203 3.065910 4.391008 4.716557 1.765657 0.000000 7.595137 2.767118 4.206309 2.157214 5.177590 1.097013 2.154512 6.576044 2.787033 8.905431 2.546211 3.062639 4.738123 4.419370 3.059762 2.518964 5.064005 5.317946 0.000000 7.623092 2.802522 4.218108 2.155894 5.215387 1.097023 2.157830 6.589091 2.773773 8.912836 3.145472 2.568137 4.393083 4.752291 2.485919 3.059706 5.415254 5.075739 1.761283 0.000000 9.003830 4.220508 5.232501 2.776451 6.617870 2.157893 1.096474 7.723379 2.142215 10.106108 4.735687 4.429606 5.139958 5.391639 2.570967 3.065001 6.952123 6.743985 3.059445 2.512109 0.000000 8.991727 4.205811 5.237992 2.792865 6.598813 2.158345 1.096621 7.726774 2.143480 10.113745 4.365179 4.736961 5.455323 5.119974 3.148554 2.550024 6.690240 6.935230 2.494665 3.062132 1.761165 0.000000 2.102294 4.176723 2.751145 5.207660 2.153451 6.601553 7.723702 1.096725 9.087838 2.657777 4.367269 4.699381 3.070762 2.536813 5.377375 5.106585 2.498192 3.063232 6.722959 6.950634 7.839596 7.655840 0.000000 2.105622 4.157958 2.744040 5.195714 2.155222 6.576126 7.718253 1.096885 9.066590 2.642698 4.688175 4.329790 2.507383 3.090583 5.076482 5.400985 3.065036 2.505104 6.913849 6.684790 7.647154 7.864515 1.773141 0.000000 10.184244 5.266583 6.665025 4.246859 7.749802 2.818156 2.167357 9.117757 1.094596 11.476266 5.152857 5.428893 7.018480 6.801014 4.772243 4.434681 7.670846 7.838649 2.607380 3.131789 3.061131 2.500849 9.227606 9.363902 0.000000 10.195213 5.278854 6.660689 4.236073 7.766441 2.818711 2.167524 9.114855 1.094607 11.469482 5.473279 5.161648 6.774205 7.009089 4.409483 4.751499 7.902443 7.669217 3.157074 2.593772 2.498664 3.062177 9.381563 9.180570 1.774363 0.000000 10.990710 6.025989 7.270785 4.712512 8.544807 3.494889 2.160822 9.792773 1.094428 12.190567 6.187501 6.197657 7.388598 7.368800 4.875799 4.849626 8.653993 8.650300 3.783301 3.775579 2.467344 2.467922 9.875283 9.865745 1.773058 1.772908 0.000000 1.019605 5.058319 4.058240 6.464575 2.637842 7.575812 8.955128 2.040875 10.111107 2.035147 5.224619 4.948129 4.255570 4.592322 6.602792 6.817696 2.978933 2.441279 7.665646 7.516210 9.073808 9.207093 2.948638 2.413101 10.230018 10.109700 11.050864 0.000000 2.119171 6.464907 5.093500 7.614209 4.091804 8.961561 10.153969 2.686264 11.480429 1.094999 6.816521 6.558200 4.965106 5.310738 7.533816 7.774196 4.639111 4.268770 9.206822 9.030815 10.104483 10.277598 3.054775 2.458116 11.723964 11.571245 12.304341 2.407479 0.000000 2.092374 7.065585 5.841328 8.384225 4.540854 9.623962 10.930887 3.347918 12.175853 1.094436 7.161486 7.152155 6.007828 6.033244 8.508380 8.526272 4.705494 4.695314 9.680106 9.699042 11.039030 11.034739 3.652383 3.648220 12.273043 12.277059 13.069762 2.374889 1.769908 0.000000 2.115370 6.483371 5.097190 7.625306 4.095759 8.987449 10.162567 2.678129 11.504814 1.094865 6.608520 6.818653 5.269136 5.002141 7.740577 7.571415 4.293733 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0.28959 0.51800 0.25423 0.51724 0.25621 -0.0125 -0.6286 1.1399 1.3018 -66.9179 -67.2806 -64.9835 -2.1355 5.2818 2.2477 -0.5239 -0.8866 1.4105 -2.1355 5.2818 2.2477 33.3246 2.5784 -1.2198 2.0388 -12.6128 21.1794 1.1902 0.4611 0.8484 10.2743 -5516.8876 -224.4956 -128.3296 24.6096 84.6448 21.9839 1.5939 -4.9789 0.5684 -974.5937 -942.3852 -51.1856 44.3927 4.9038 0.4955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,6,4,2,3,5,8,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s5;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068651 0.000000 3.875638 1.545374 0.000000 6.418717 1.545422 2.582483 0.000000 2.490417 2.578241 1.544804 3.962705 0.000000 7.651075 2.582437 3.965654 1.545433 5.160673 0.000000 8.985150 3.966478 5.165869 2.583387 6.509131 1.545998 0.000000 1.477835 3.956310 2.574729 5.157200 1.540809 6.502973 7.740583 0.000000 10.227348 5.158735 6.506779 3.961525 7.736960 2.576305 1.544122 9.064582 0.000000 1.473943 6.387987 5.058601 7.640442 3.837730 8.958897 10.223509 2.485348 11.529367 0.000000 5.184648 1.110025 2.179707 2.180326 2.803521 2.811564 4.254828 4.241240 5.276445 6.552161 0.000000 5.187988 1.110351 2.180166 2.180062 2.807826 2.810621 4.253538 4.245069 5.275314 6.560886 1.775652 0.000000 4.174298 2.179560 1.110326 2.810684 2.183579 4.252695 5.283205 2.808704 6.686194 5.201894 3.094899 2.534648 0.000000 4.172462 2.179074 1.110195 2.809319 2.180135 4.251916 5.282412 2.805092 6.685411 5.193065 2.534707 3.094950 1.776232 0.000000 6.603447 2.180581 2.811187 1.110387 4.252932 2.180177 2.811349 5.277834 4.250651 7.735941 3.096052 2.536253 2.582192 3.132281 0.000000 6.601424 2.180152 2.811429 1.110326 4.250501 2.180063 2.812245 5.275510 4.250826 7.729325 2.535606 3.095659 3.134835 2.581053 1.775902 0.000000 2.708912 2.821834 2.188880 4.263804 1.107323 5.293523 6.702283 2.163854 7.830159 4.093788 2.591724 3.145057 3.103480 2.543046 4.798265 4.455373 0.000000 2.725205 2.806774 2.178709 4.249873 1.111646 5.278215 6.687383 2.176963 7.814858 4.118953 3.128249 2.577968 2.535692 3.095418 4.444263 4.784738 1.778098 0.000000 7.730590 2.812550 4.254963 2.181004 5.278888 1.110304 2.179727 6.682225 2.801810 9.078876 2.584845 3.135255 4.788455 4.446307 3.096339 2.535935 5.176566 5.458031 0.000000 7.731291 2.811894 4.254219 2.181092 5.279825 1.110373 2.179826 6.683297 2.802406 9.083645 3.135166 2.582935 4.446088 4.787088 2.537040 3.096324 5.473225 5.160901 1.775718 0.000000 9.115293 4.251631 5.281416 2.809633 6.687033 2.178377 1.109315 7.818917 2.182338 10.292472 4.786408 4.443657 5.162946 5.458903 2.580757 3.133710 7.051574 6.809637 3.093506 2.533424 0.000000 9.114178 4.251671 5.281454 2.809071 6.685810 2.178297 1.109290 7.817423 2.182250 10.287687 4.445374 4.785369 5.459749 5.162207 3.131363 2.581157 6.823613 7.036947 2.533624 3.093535 1.774564 0.000000 2.102203 4.261999 2.829833 5.302896 2.176573 6.704317 7.847936 1.109094 9.218662 2.717633 4.439290 4.795052 3.172328 2.605402 5.492852 5.186073 2.499602 3.092799 6.820377 7.055874 7.975196 7.767125 0.000000 2.173398 4.231758 2.781891 5.251806 2.184410 6.664680 7.795767 1.122201 9.175091 2.788493 4.767811 4.436598 2.551361 3.093441 5.133315 5.423073 3.092323 2.556643 7.019290 6.797387 7.714023 7.909504 1.786373 0.000000 10.325062 5.315587 6.722472 4.282749 7.854375 2.841884 2.197709 9.230393 1.106528 11.659826 5.198951 5.494369 7.072062 6.843473 4.813712 4.472156 7.790668 7.976622 2.614110 3.163439 3.108314 2.548272 9.338039 9.470551 0.000000 10.326880 5.316346 6.723124 4.283678 7.856238 2.842652 2.197808 9.232401 1.106540 11.664847 5.496044 5.198500 6.844685 7.071912 4.473348 4.814683 7.993189 7.776468 3.163664 2.615572 2.547994 3.108303 9.513536 9.307557 1.785567 0.000000 11.155014 6.099722 7.362937 4.782383 8.668950 3.540419 2.205390 9.936533 1.105681 12.416464 6.266915 6.265866 7.466048 7.465072 4.940243 4.940513 8.801163 8.786210 3.818657 3.819490 2.531782 2.531182 10.040773 9.990576 1.787510 1.787534 0.000000 1.029087 5.137372 4.121865 6.555938 2.663348 7.684403 9.073081 2.083690 10.242440 2.090440 5.292715 5.034142 4.354334 4.653201 6.704944 6.901665 2.943776 2.458036 7.791315 7.616414 9.178438 9.323528 2.972856 2.557589 10.362022 10.231744 11.204728 0.000000 2.189160 6.687668 5.284782 7.835656 4.240692 9.211999 10.402925 2.803886 11.756562 1.119032 7.022099 6.815150 5.190201 5.461142 7.772026 7.955037 4.739698 4.438025 9.459746 9.305678 10.352591 10.490589 3.112566 2.640925 11.987547 11.866934 12.600874 2.594169 0.000000 2.120233 7.188765 5.958647 8.522637 4.610543 9.771201 11.096065 3.428088 12.347493 1.104696 7.273502 7.273726 6.154117 6.156122 8.660436 8.660929 4.729899 4.742092 9.835944 9.834489 11.199528 11.200265 3.723625 3.788763 12.436848 12.437011 13.271490 2.390998 1.800373 0.000000 2.117012 6.629467 5.249184 7.795432 4.176079 9.156142 10.360734 2.776622 11.702063 1.106278 6.719626 6.973208 5.472485 5.147453 7.947134 7.726443 4.306287 4.702955 9.223757 9.408646 10.472908 10.306620 2.543879 3.185022 11.790807 11.938055 12.554538 2.985136 1.792006 1.782763 0.000000 8.7206978 0.2497995 0.2463765 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 5253 NPrTT= 25473 LenC2= 4611 LenP2D= 15207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.61D-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= 136 136 136 136 136 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.383408519485 -409.490113071767 -0.106704552282 -409.703051330842 -0.212938259075 -409.703154096240 -0.000102765398 -409.705559650654 -0.002405554414 -409.705565179475 -0.000005528821 -409.705567125046 -0.000001945570 -409.705801278563 -0.000234153518 -409.705801348989 -0.000000070426 -409.705801348243 0.000000000746 -409.705801355120 -0.000000006877 -409.705801355159 -0.000000000039 -409.705801355183 -0.000000000024 -409.705801355 13 4.080110101327e+02 -1.995486170288e+03 6.551881811711e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089621. IVT= 80808 IEndB= 80808 NGot= 939524096 MDV= 887896508 LenX= 887896508 LenY= 887875903 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. -4.91107429e-03 -2.47327483e-01 4.48457028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 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 1 1 1 1 1 0.003124072 0.001785148 -0.011762461 -0.003617342 -0.004879993 0.000111669 -0.002521981 0.008194063 0.000838659 0.000430344 0.002922820 -0.000281400 -0.001246941 -0.009357060 -0.001714951 0.000022319 -0.003034587 -0.000508714 0.002602309 -0.000624598 0.000426675 -0.008830548 0.012089596 -0.002107554 -0.002870844 0.000564843 -0.000078222 0.010175270 0.007250457 -0.001149044 0.000292326 0.005491340 -0.005981569 0.000252419 0.005605536 0.006069337 0.000081450 -0.005693000 0.006114075 0.000201800 -0.005417667 -0.005919517 0.000121810 -0.005889336 0.006060564 -0.000205767 -0.005664433 -0.006219905 0.002164952 0.003510971 -0.004624750 0.000113076 0.005414128 0.006177945 -0.000017032 0.006075401 -0.005862805 -0.000428313 0.005462333 0.006390653 0.001312861 -0.006341236 0.005400393 0.001392991 -0.005451473 -0.006045037 0.002259372 -0.003603857 -0.005324994 -0.003491390 -0.012601544 0.010468662 -0.001407255 0.005487390 -0.005100717 -0.001383681 0.004727229 0.005777805 -0.007320026 -0.002563057 -0.000212548 -0.001874304 0.009658998 0.004486692 0.004673380 -0.012548423 0.009673089 0.007004412 0.003163145 -0.000508764 -0.001009735 -0.003733137 -0.004593266 0.012601544 0.005247623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -409.712586951895 -409.712617927858 -0.000030975963 -409.712617990925 -0.000000063068 -409.712618034504 -0.000000043579 -409.712618042039 -0.000000007535 -409.712618042264 -0.000000000225 -409.712618042288 -0.000000000024 -409.712618042305 -0.000000000017 -409.712618042 8 4.073664407286e+02 -1.980718254975e+03 6.482168309527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089621. IVT= 80808 IEndB= 80808 NGot= 939524096 MDV= 887896508 LenX= 887896508 LenY= 887875903 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. (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 -13.970580 -9.908638 -9.903976 -9.884488 -9.884394 -9.883242 -9.882793 -9.882188 -9.881818 -9.876365 -0.808663 -0.724021 -0.700930 -0.665748 -0.624753 -0.586676 -0.553751 -0.524243 -0.508442 -0.505735 -0.428166 -0.418557 -0.402362 -0.391156 -0.380259 -0.370830 -0.362913 -0.352750 -0.336924 -0.334801 -0.321549 -0.308407 -0.304428 -0.297586 -0.284361 -0.282108 -0.274025 -0.270886 -0.268252 -0.255799 -0.156668 0.070973 0.088026 0.091221 0.095298 0.108228 0.114020 0.123239 0.128981 0.140628 0.146530 0.152281 0.157753 0.163066 0.170484 0.172396 0.178293 0.181788 0.183904 0.193561 0.197262 0.200309 0.206730 0.210155 0.211868 0.227461 0.234363 0.239540 0.245879 0.247721 0.263447 0.269104 0.274247 0.282194 0.298001 0.310643 0.311539 0.316235 0.324078 0.328031 0.342954 0.361162 0.371377 0.378190 0.382760 0.386802 0.414995 0.426069 0.454651 0.473508 0.481790 0.499354 0.500567 0.513007 0.526595 0.548065 0.573523 0.600762 0.671860 0.733825 0.783872 0.840881 0.853089 0.877757 0.893461 0.939555 0.971801 0.975726 0.981081 0.986723 1.005115 1.017139 1.019600 1.029539 1.073243 1.075741 1.086803 1.098435 1.120055 1.127345 1.146613 1.169548 1.173672 1.180702 1.188886 1.195196 1.222042 1.252879 1.299022 1.388565 1.488230 1.560213 22.487065 22.544424 22.569554 22.596112 22.625986 22.652443 22.673432 22.687889 22.694663 31.508989 22.049765 15.959320 15.958735 15.958933 15.958370 15.957616 15.958230 15.958230 15.958172 15.957735 1.759436 1.323116 1.356350 1.395144 1.430701 1.468568 1.469443 1.363228 1.191067 1.249205 0.959098 0.974459 0.939132 1.250632 0.962919 1.054018 1.020984 1.167191 1.024419 1.117959 1.192691 1.233736 1.136159 1.298790 1.192633 1.088002 1.169737 1.049980 1.002986 1.538848 1.627487 1.129527 0.963407 1.020316 0.924531 1.136065 1.073633 1.197923 1.063845 1.130358 1.100928 1.061437 1.016046 1.047288 1.139449 1.265767 1.045504 0.843346 1.093029 1.217627 1.208240 1.078233 1.148914 1.264954 1.275335 1.541047 1.113213 1.582114 1.573927 1.438217 1.472259 1.316191 1.429249 1.273922 1.683459 1.095563 1.062786 1.276171 1.442520 1.540286 1.627559 1.368176 2.138807 1.688657 1.933187 1.752723 1.429982 2.504508 2.250965 2.185481 1.520052 2.054918 2.804423 2.214733 2.212913 1.479050 2.032189 2.209914 1.811064 2.226042 2.299430 2.917786 2.581163 3.076524 3.052833 3.102331 3.097500 2.444186 3.119611 3.124918 2.814149 3.077722 3.050607 2.494205 2.505507 2.568208 2.574377 2.642261 2.686326 2.551847 2.524590 2.559117 2.542709 2.559629 2.553739 2.541979 2.670471 2.801634 2.769485 2.935511 3.145718 3.014254 57.413655 57.404435 57.406808 57.410610 57.403821 57.392356 57.380421 57.376626 57.370996 80.073187 4.073664407286D+02 PT612.800S 2017-06-10T09:19:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N 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 H H H H H -0.257978 -0.386045 -0.388776 -0.385396 -0.389804 -0.361015 -0.366999 -0.409200 -0.700866 -0.649254 0.198578 0.195005 0.194972 0.198772 0.194990 0.194257 0.223210 0.186218 0.192163 0.191765 0.198504 0.199573 0.216572 0.183953 0.211618 0.211339 0.216948 0.242687 0.189876 0.227777 0.226556 0.00000 -9.88324 -9.88279 -9.88219 -9.88182 -9.87637 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1.56021 22.48707 22.54442 22.56955 22.59611 22.62599 22.65244 22.67343 22.68789 22.69466 31.50899 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 -13.97058 -9.90864 -9.90398 -9.88449 -9.88439 -9.88324 -9.88279 -9.88219 -9.88182 -9.87637 -0.80866 -0.72402 -0.70093 -0.66575 -0.62475 -0.58668 -0.55375 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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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15936 0.83105 0.83471 0.74334 0.89079 0.99456 1.15638 0.07543 0.23986 0.36776 1.17431 0.81422 0.72385 0.61800 0.85847 0.87749 0.91494 0.04655 0.14210 0.20628 1.17431 0.81423 0.72337 0.61752 0.85843 0.87828 0.91548 0.05115 0.14208 0.19512 1.17431 0.81422 0.72387 0.61775 0.85962 0.87743 0.91394 0.04653 0.14376 0.20005 1.17430 0.81420 0.72454 0.61572 0.85720 0.87872 0.92037 0.06011 0.14770 0.19320 1.17432 0.81424 0.72497 0.61140 0.85852 0.87676 0.91379 0.03996 0.13924 0.19951 1.17431 0.81428 0.72453 0.60681 0.85283 0.87939 0.91629 0.04728 0.14245 0.19836 1.17436 0.81425 0.73197 0.61717 0.82046 0.86402 0.93296 0.03014 0.12425 0.26091 1.17427 0.81436 0.72501 0.68406 0.88330 0.89939 0.91571 0.16768 0.19904 0.23347 1.17429 0.81443 0.73338 0.67841 0.82962 0.90650 0.93707 0.11963 0.19666 0.23658 0.51363 0.29317 0.51370 0.29695 0.51364 0.29798 0.51346 0.29657 0.51363 0.29805 0.51358 0.29711 0.51214 0.26921 0.51348 0.30684 0.51352 0.29828 0.51353 0.29926 0.51420 0.29124 0.51418 0.29086 0.51583 0.27686 0.51259 0.31213 0.51095 0.27921 0.51096 0.27955 0.51143 0.27372 0.50664 0.24450 0.51077 0.30188 0.51311 0.26682 0.51314 0.26214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N 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 H H H H H -0.293233 -0.376210 -0.369964 -0.371494 -0.386063 -0.352708 -0.356537 -0.370488 -0.696274 -0.626570 0.193192 0.189349 0.188376 0.189964 0.188318 0.189312 0.218658 0.179680 0.188204 0.187211 0.194555 0.194958 0.207313 0.175275 0.209841 0.209486 0.214851 0.248863 0.187351 0.220071 0.224713 0.00000 -6.03625519e-03 -1.75572877e-01 3.85927755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0153 -0.4463 0.9809 1.0778 -66.2938 -67.1081 -65.4117 -1.4747 4.5027 2.1112 -0.0226 -0.8369 0.8595 -1.4747 4.5027 2.1112 37.2124 3.7349 -3.1260 3.1240 -7.6224 18.0342 1.1538 0.8318 0.7268 9.4670 -5649.4841 -227.4438 -130.4345 38.9990 66.3241 27.4593 1.7559 -11.9514 0.6172 -1001.4421 -978.3401 -51.4989 42.5222 4.3147 1.8533 0 -409.712618 3.279E-9 2.2E-5 -0.0167737,-0.6222245,0.6389982,-1.0964105,3.3476527,1.5696417 C01 [X(C9H21N1)] -0.0060363 -0.1755729 0.3859278 @ -0.000033433 0.000021924 -0.000016568 -0.000003017 0.000053921 0.000000040 -0.000035540 -0.000112061 -0.000004969 -0.000006565 -0.000034383 -0.000002188 0.000045864 0.000103844 0.000009965 -0.000010830 0.000014063 0.000000825 0.000035370 -0.000013922 0.000003227 0.000039712 -0.000029704 0.000009227 -0.000009478 0.000025360 0.000003176 0.000003500 -0.000043902 -0.000011890 0.000003190 -0.000008915 -0.000003977 -0.000007344 -0.000006420 0.000003933 0.000014646 0.000019410 -0.000000716 0.000007983 0.000020985 -0.000002557 0.000007335 0.000007828 0.000005529 -0.000010515 0.000002879 0.000000497 -0.000015798 -0.000012979 -0.000008525 -0.000014019 -0.000027394 -0.000005707 0.000010753 -0.000000163 0.000000707 -0.000002037 -0.000007493 0.000002735 0.000000343 -0.000002415 0.000001384 -0.000001041 0.000001965 -0.000005183 -0.000019026 0.000020025 0.000001305 -0.000002678 -0.000000407 0.000010362 -0.000007835 -0.000001224 0.000002422 -0.000006950 0.000000226 -0.000000243 0.000003562 -0.000009682 0.000002042 -0.000010544 0.000008799 -0.000000650 0.000006119 0.000002583 0.000003881 0.000001997 -0.000002115 0.000003736 0.000016278 0.000009369 -0.000001823 122.10300000000001 AuxInfo=1/0/N:9,10,7,6,4,2,3,5,8,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s5;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000075538 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,7,6,4,2,3,5,8,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s5;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5600.inp" -scrdir="/scratch/" chk=000075538-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075538 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 14 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 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000027 0.029363 0.007881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.687786e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.4223711571 142 324 142 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,6,4,2,3,5,8,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s5;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068651 0.000000 3.875638 1.545374 0.000000 6.418717 1.545422 2.582483 0.000000 2.490417 2.578241 1.544804 3.962705 0.000000 7.651075 2.582437 3.965654 1.545433 5.160672 0.000000 8.985150 3.966477 5.165869 2.583386 6.509130 1.545998 0.000000 1.477835 3.956310 2.574730 5.157200 1.540810 6.502973 7.740583 0.000000 10.227348 5.158735 6.506779 3.961525 7.736960 2.576305 1.544123 9.064583 0.000000 1.473942 6.387987 5.058601 7.640442 3.837730 8.958897 10.223508 2.485347 11.529367 0.000000 5.184648 1.110025 2.179707 2.180326 2.803521 2.811563 4.254828 4.241240 5.276445 6.552161 0.000000 5.187988 1.110352 2.180165 2.180063 2.807826 2.810621 4.253538 4.245069 5.275314 6.560886 1.775653 0.000000 4.174298 2.179560 1.110326 2.810685 2.183579 4.252695 5.283205 2.808704 6.686195 5.201894 3.094899 2.534647 0.000000 4.172462 2.179074 1.110195 2.809318 2.180135 4.251915 5.282411 2.805093 6.685411 5.193066 2.534707 3.094949 1.776233 0.000000 6.603447 2.180580 2.811186 1.110387 4.252932 2.180176 2.811349 5.277834 4.250651 7.735940 3.096051 2.536252 2.582193 3.132280 0.000000 6.601424 2.180151 2.811428 1.110325 4.250500 2.180064 2.812245 5.275510 4.250827 7.729324 2.535606 3.095659 3.134836 2.581052 1.775902 0.000000 2.708912 2.821835 2.188880 4.263805 1.107323 5.293523 6.702283 2.163854 7.830159 4.093788 2.591724 3.145057 3.103479 2.543046 4.798264 4.455373 0.000000 2.725206 2.806774 2.178708 4.249873 1.111646 5.278215 6.687383 2.176963 7.814858 4.118953 3.128249 2.577968 2.535691 3.095418 4.444262 4.784737 1.778097 0.000000 7.730590 2.812551 4.254964 2.181004 5.278888 1.110304 2.179727 6.682226 2.801809 9.078876 2.584845 3.135256 4.788456 4.446307 3.096339 2.535936 5.176567 5.458031 0.000000 7.731291 2.811894 4.254219 2.181092 5.279824 1.110372 2.179826 6.683297 2.802406 9.083644 3.135166 2.582935 4.446088 4.787087 2.537040 3.096324 5.473224 5.160900 1.775718 0.000000 9.115293 4.251630 5.281416 2.809633 6.687033 2.178377 1.109315 7.818918 2.182338 10.292472 4.786408 4.443657 5.162947 5.458902 2.580757 3.133711 7.051574 6.809637 3.093506 2.533424 0.000000 9.114177 4.251670 5.281453 2.809070 6.685809 2.178297 1.109290 7.817423 2.182250 10.287686 4.445374 4.785368 5.459749 5.162206 3.131363 2.581156 6.823612 7.036946 2.533623 3.093535 1.774565 0.000000 2.102202 4.261999 2.829833 5.302896 2.176573 6.704317 7.847936 1.109094 9.218662 2.717633 4.439291 4.795052 3.172328 2.605402 5.492851 5.186073 2.499602 3.092799 6.820377 7.055873 7.975196 7.767124 0.000000 2.173398 4.231758 2.781891 5.251806 2.184410 6.664680 7.795766 1.122201 9.175091 2.788492 4.767811 4.436598 2.551361 3.093441 5.133314 5.423072 3.092323 2.556643 7.019291 6.797387 7.714023 7.909504 1.786373 0.000000 10.325063 5.315588 6.722472 4.282750 7.854375 2.841885 2.197710 9.230393 1.106528 11.659826 5.198951 5.494369 7.072063 6.843473 4.813712 4.472157 7.790668 7.976622 2.614110 3.163439 3.108315 2.548272 9.338040 9.470551 0.000000 10.326880 5.316345 6.723123 4.283678 7.856238 2.842651 2.197808 9.232401 1.106540 11.664846 5.496043 5.198500 6.844685 7.071911 4.473347 4.814683 7.993189 7.776468 3.163663 2.615572 2.547993 3.108302 9.513536 9.307557 1.785566 0.000000 11.155014 6.099722 7.362937 4.782383 8.668950 3.540419 2.205390 9.936534 1.105681 12.416463 6.266915 6.265866 7.466048 7.465071 4.940243 4.940514 8.801163 8.786210 3.818657 3.819490 2.531782 2.531182 10.040773 9.990576 1.787510 1.787534 0.000000 1.029087 5.137373 4.121866 6.555939 2.663348 7.684403 9.073081 2.083690 10.242440 2.090440 5.292716 5.034143 4.354334 4.653202 6.704944 6.901665 2.943776 2.458037 7.791316 7.616414 9.178439 9.323528 2.972856 2.557590 10.362022 10.231744 11.204728 0.000000 2.189160 6.687669 5.284783 7.835656 4.240692 9.211999 10.402925 2.803886 11.756562 1.119032 7.022099 6.815150 5.190200 5.461143 7.772026 7.955037 4.739698 4.438026 9.459747 9.305678 10.352592 10.490589 3.112565 2.640925 11.987548 11.866934 12.600875 2.594170 0.000000 2.120233 7.188765 5.958647 8.522637 4.610543 9.771201 11.096065 3.428088 12.347493 1.104696 7.273503 7.273726 6.154117 6.156122 8.660436 8.660929 4.729898 4.742092 9.835945 9.834489 11.199528 11.200265 3.723625 3.788763 12.436848 12.437010 13.271491 2.390998 1.800374 0.000000 2.117012 6.629468 5.249185 7.795433 4.176080 9.156142 10.360734 2.776622 11.702064 1.106278 6.719627 6.973208 5.472485 5.147454 7.947134 7.726443 4.306287 4.702956 9.223758 9.408646 10.472909 10.306620 2.543880 3.185022 11.790808 11.938055 12.554539 2.985136 1.792006 1.782763 0.000000 C9H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,10,7,6,4,2,3,5,8,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s1s5;s7;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.7206980 0.2497995 0.2463765 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= 5253 NPrTT= 25473 LenC2= 4611 LenP2D= 15207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.61D-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= 136 136 136 136 136 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.413420696756 -409.509917762012 -0.096497065256 -409.709813189891 -0.199895427879 -409.709822627963 -0.000009438072 -409.712447614527 -0.002624986564 -409.712453162670 -0.000005548143 -409.712455263726 -0.000002101056 -409.712594246494 -0.000138982768 -409.712594300050 -0.000000053556 -409.712594299659 0.000000000391 -409.712594304887 -0.000000005228 -409.712594304933 -0.000000000046 -409.712594304933 0.000000000000 -409.712594305 13 4.073665123512e+02 -1.980718339467e+03 6.482168616533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089865. IVT= 81052 IEndB= 81052 NGot= 939524096 MDV= 887896264 LenX= 887896264 LenY= 887875659 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53017791. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.31D-15 1.04D-09 XBig12= 8.84D+01 2.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.31D-15 1.04D-09 XBig12= 2.65D+00 3.01D-01. 93 vectors produced by pass 2 Test12= 4.31D-15 1.04D-09 XBig12= 3.83D-03 8.06D-03. 90 vectors produced by pass 3 Test12= 4.31D-15 1.04D-09 XBig12= 5.37D-07 7.39D-05. 29 vectors produced by pass 4 Test12= 4.31D-15 1.04D-09 XBig12= 1.15D-11 3.43D-07. 3 vectors produced by pass 5 Test12= 4.31D-15 1.04D-09 XBig12= 8.69D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.538 0.581 93.531 -0.087 0.712 87.661 160.674 -0.711 154.337 0.355 1.889 151.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.700S 2017-06-10T09:23:34.000+02:00 -13.97058 -9.90864 -9.90397 -9.88449 -9.88439 -9.88324 -9.88279 -9.88219 -9.88182 -9.87636 -0.80866 -0.72402 -0.70093 -0.66575 -0.62475 -0.58668 -0.55375 -0.52424 -0.50844 -0.50574 -0.42817 -0.41856 -0.40236 -0.39115 -0.38026 -0.37083 -0.36291 -0.35275 -0.33692 -0.33480 -0.32155 -0.30841 -0.30443 -0.29759 -0.28436 -0.28211 -0.27403 -0.27089 -0.26825 -0.25580 -0.15667 0.07097 0.08803 0.09122 0.09530 0.10823 0.11402 0.12324 0.12898 0.14063 0.14653 0.15228 0.15775 0.16307 0.17048 0.17240 0.17829 0.18179 0.18391 0.19356 0.19726 0.20031 0.20673 0.21016 0.21187 0.22746 0.23436 0.23954 0.24588 0.24772 0.26345 0.26911 0.27425 0.28219 0.29800 0.31064 0.31154 0.31623 0.32408 0.32803 0.34296 0.36117 0.37138 0.37819 0.38276 0.38680 0.41500 0.42607 0.45465 0.47351 0.48179 0.49935 0.50057 0.51301 0.52659 0.54807 0.57352 0.60076 0.67186 0.73383 0.78388 0.84088 0.85309 0.87776 0.89346 0.93956 0.97180 0.97573 0.98109 0.98672 1.00512 1.01714 1.01960 1.02954 1.07324 1.07574 1.08680 1.09843 1.12006 1.12734 1.14661 1.16955 1.17367 1.18070 1.18889 1.19520 1.22204 1.25288 1.29903 1.38857 1.48823 1.56022 22.48707 22.54443 22.56956 22.59612 22.62599 22.65245 22.67343 22.68789 22.69467 31.50899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N 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 H H H H H -0.293243 -0.376189 -0.369957 -0.371477 -0.386050 -0.352690 -0.356513 -0.370445 -0.696282 -0.626569 0.193179 0.189342 0.188368 0.189961 0.188306 0.189307 0.218649 0.179673 0.188194 0.187203 0.194548 0.194950 0.207300 0.175264 0.209841 0.209486 0.214852 0.248856 0.187353 0.220072 0.224712 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.044387 0.006332 0.008372 0.006135 0.012272 0.022707 0.032985 0.012119 -0.062103 0.005569 0.00000 -2.98820048e-03 1.56128930e-01 -3.94225116e-01 1.39537530e+02 5.80704305e-01 9.35313971e+01 -8.67913502e-02 7.12082537e-01 8.76610246e+01 -6.8530 -0.0007 -0.0004 0.0005 8.9548 31.0928 42.1800 49.1874 60.2192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3591 49.1632 60.1369 75.3986 105.0111 119.7408 129.4551 146.8688 150.7065 218.2142 225.7285 228.2057 244.8182 345.8696 399.3760 455.1763 497.9997 660.0299 722.8751 730.0127 752.6127 797.4349 863.3857 886.7736 938.5363 950.7408 988.2754 1009.5217 1023.4513 1037.4725 1065.0760 1079.6593 1080.4034 1088.4102 1111.2985 1132.1371 1162.5553 1182.0855 1197.6035 1221.9271 1232.2103 1261.7653 1265.1324 1278.0233 1284.0525 1293.3416 1296.8075 1303.2823 1335.0384 1353.0722 1355.1061 1371.6001 1387.4509 1434.8467 1447.3812 1462.4167 1463.1169 1465.0237 1466.7709 1470.5167 1475.9332 1477.1961 1483.8361 1488.7203 1490.5595 1498.9036 2833.5524 2863.5669 2950.4008 2951.4787 2952.7460 2956.2459 2963.0923 2968.9550 2971.4825 2984.4850 2989.2558 2992.1416 3004.2607 3009.2299 3020.0693 3034.5954 3045.4184 3068.0090 3070.4275 3071.6384 3442.5359 3.2653 3.4831 1.5758 2.8207 1.5949 2.4812 3.1420 1.8038 2.1122 4.3335 1.1291 1.9564 1.4670 2.8162 3.5174 2.8694 2.9732 1.3134 1.0616 1.0804 1.1109 1.1640 1.2063 1.9074 1.2675 1.9785 4.5971 1.1340 3.4587 2.5662 2.6871 2.1499 2.1089 1.3647 1.7640 2.2885 3.3983 1.9033 1.5456 1.3788 1.4203 1.2637 1.3170 1.0644 1.0908 1.1232 1.1050 1.3195 1.4088 1.5822 1.6647 1.5023 1.2172 1.1512 1.2027 1.0710 1.0726 1.0707 1.0676 1.0754 1.0430 1.0747 1.0824 1.0786 1.0781 1.0739 1.0713 1.0571 1.0590 1.0587 1.0619 1.0615 1.0604 1.0587 1.0367 1.0963 1.0837 1.0979 1.1010 1.0741 1.1029 1.1034 1.1029 1.1007 1.0993 1.0994 1.0744 0.0019 0.0050 0.0034 0.0094 0.0104 0.0210 0.0310 0.0229 0.0283 0.1216 0.0339 0.0600 0.0518 0.1985 0.3305 0.3503 0.4344 0.3371 0.3268 0.3392 0.3707 0.4361 0.5298 0.8837 0.6578 1.0537 2.6454 0.6809 2.1345 1.6274 1.7960 1.4765 1.4503 0.9525 1.2835 1.7282 2.7061 1.5670 1.3061 1.2130 1.2706 1.1854 1.2420 1.0244 1.0597 1.1069 1.0949 1.3205 1.4794 1.7067 1.8011 1.6651 1.3805 1.3964 1.4844 1.3495 1.3529 1.3540 1.3532 1.3701 1.3386 1.3817 1.4041 1.4084 1.4112 1.4216 5.0677 5.1072 5.4316 5.4338 5.4549 5.4657 5.4853 5.4982 5.3930 5.7534 5.7055 5.7913 5.8550 5.7306 5.9268 5.9864 6.0269 6.1042 6.1059 6.1115 7.5018 0.2646 0.0949 1.3323 0.6770 0.6575 1.3828 0.1494 0.1198 0.6797 0.0689 0.0070 1.4789 2.3136 4.0658 0.9845 6.5590 0.8772 119.8909 14.8608 0.5215 5.0231 0.2083 0.7415 4.1919 0.9985 6.1017 0.1502 1.2726 0.6966 0.0577 1.3095 1.9482 0.6134 20.9219 12.4877 4.0680 30.7631 0.3945 1.2084 3.7462 4.1119 0.4220 1.9496 0.4177 0.8815 0.0554 0.2920 0.0646 0.0763 1.6342 0.0417 7.9206 11.3746 1.6493 19.8387 0.5155 0.1139 8.3803 1.1528 0.9440 12.4942 3.9567 1.1617 22.0573 16.1272 7.3407 93.4300 178.0905 0.3114 1.1465 3.8226 0.7407 50.3281 162.3780 35.2522 0.2515 48.4874 2.4179 0.5693 52.2240 0.7010 17.5903 190.7183 100.8967 56.0036 41.6693 1.8478 7 6 6 6 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