Gaussian 09 GINC-KIMIK2076 CBGUSER 000012968 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.1674 0 1 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31SO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24749.inp" -scrdir="/scratch/" chk=000012968.chk nprocshared=4 mem=3GB #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 000012968 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 16 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 31.9720718 15.9949146 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 0 0 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 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 8 4 5 8 6 13 14 7 15 16 9 17 18 10 19 20 21 22 23 24 25 26 12 27 28 29 30 31 1.7724 1.8061 1.2291 1.4638 1.458 1.4041 1.5239 1.0976 1.0937 1.524 1.096 1.0966 1.5222 1.0966 1.0957 1.5221 1.0965 1.0968 1.0945 1.0943 1.0946 1.0946 1.0944 1.0945 1.5169 1.0948 1.0948 1.0954 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 9 9 17 5 5 5 10 10 19 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 12 12 27 11 11 11 29 29 30 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 5 8 8 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 100.9273 115.0031 122.5038 122.4932 112.3864 108.0382 111.2708 109.3633 110.6686 104.7834 112.394 109.3734 108.0157 111.1047 108.8055 106.9499 112.7357 109.7546 110.4444 108.6953 108.8516 106.1282 112.739 109.9245 109.6856 108.8265 109.0871 106.3718 119.818 116.2235 123.9507 110.9147 110.3038 110.8737 108.1502 108.3483 108.1525 110.8912 110.2988 110.8902 108.1607 108.3421 108.1611 110.5679 109.4509 109.4832 109.5677 109.4372 108.2965 111.5675 111.5597 109.8951 108.5474 107.5539 107.5514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 27 27 27 28 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 3 12 27 28 6 13 14 6 13 14 7 15 16 7 15 16 1 2 1 2 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 0.9807 180.0 178.7614 -60.4487 58.1127 90.0069 -30.7403 -145.244 -89.9989 149.2538 34.7502 89.9962 -33.9013 -149.9621 -89.998 146.1046 30.0438 1.03 -179.9958 -178.9763 -0.0021 -179.0955 -57.7793 58.8922 -59.1139 62.2023 178.8738 55.8247 177.1409 -66.1876 -179.0986 -57.4913 59.1311 -56.1689 65.4385 -177.9392 61.3184 -177.0743 -60.4519 59.8579 179.6576 -60.5663 -62.0584 57.7413 177.5173 -177.2357 -57.436 62.34 60.2941 -179.9117 -60.1176 -61.9332 57.8611 177.6551 -177.5978 -57.8035 61.9905 -60.7925 60.8047 -179.998 178.4871 -59.9156 59.2816 59.8835 -178.5192 -59.3219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 6555 NPrTT= 31683 LenC2= 6045 LenP2D= 19322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.33D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00369 0.00436 0.00450 0.00472 0.00497 0.00699 0.00903 0.01087 0.01229 0.01766 0.03705 0.03724 0.04205 0.04276 0.04644 0.04933 0.04971 0.05333 0.05410 0.05490 0.05543 0.05557 0.05586 0.05589 0.05690 0.05848 0.06007 0.08139 0.08237 0.09568 0.09760 0.10546 0.12024 0.12093 0.12461 0.12962 0.13007 0.14534 0.15537 0.15987 0.15994 0.16000 0.16002 0.16014 0.16111 0.16294 0.16424 0.20963 0.21531 0.21906 0.22063 0.22444 0.23030 0.25195 0.25556 0.25933 0.29066 0.29697 0.30114 0.30218 0.31054 0.31999 0.33773 0.33948 0.34031 0.34044 0.34069 0.34094 0.34125 0.34181 0.34218 0.34226 0.34271 0.34290 0.34291 0.34293 0.34312 0.34323 0.34377 0.34437 0.35171 0.37624 0.38105 0.42464 0.48368 0.83587 RFO step: Lambda=-4.76223682D-09. 1 2 0.00114408 0.00000057 0.00000042 0.00000001 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 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 3.58229 3.58240 2.38565 2.79633 2.80786 2.60326 2.92446 2.09283 2.08950 2.92197 2.09263 2.08660 2.91647 2.09370 2.08970 2.91702 2.09430 2.08924 2.09147 2.08731 2.09019 2.09138 2.08749 2.08997 2.89837 2.08295 2.08429 2.08655 2.08456 2.09280 1.69505 2.05725 2.16788 2.05800 1.97830 1.87847 1.90898 1.91476 1.91736 1.86204 1.97133 1.88192 1.88610 1.92450 1.91088 1.88684 1.94944 1.90687 1.89715 1.91889 1.92262 1.86686 1.94809 1.91228 1.89335 1.91775 1.92219 1.86832 2.11445 1.99774 2.17099 1.94417 1.93753 1.93909 1.88002 1.88120 1.87906 1.94417 1.93774 1.93833 1.88004 1.88149 1.87933 1.96222 1.84453 1.82308 1.94127 1.96831 1.91709 1.94793 1.92409 1.91969 1.89687 1.88848 1.88527 -0.03231 3.10598 -1.51010 0.61074 2.63318 1.53147 -0.58918 -2.60573 -1.59945 2.56309 0.54654 1.56829 -0.56260 -2.59826 -1.58330 2.56900 0.53334 0.00632 -3.13869 -3.12460 0.01358 -3.10387 -0.97701 1.05440 -1.00368 1.12317 -3.12860 1.03797 -3.11837 -1.08695 -3.10841 -0.98018 1.05381 -1.00160 1.12663 -3.12256 1.07224 -3.08272 -1.04872 1.04324 3.13832 -1.05439 -1.07667 1.01840 3.10888 -3.12979 -1.03471 1.05577 1.04907 -3.13887 -1.04841 -1.07600 1.01925 3.10970 -3.12995 -1.03470 1.05576 -1.01395 1.09585 -3.11021 -3.07862 -0.96881 1.10831 1.04180 -3.13158 -1.05446 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00011 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00009 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00009 -0.00007 0.00004 0.00010 0.00005 0.00000 -0.00005 0.00003 -0.00001 -0.00003 0.00015 0.00019 0.00120 0.00112 0.00120 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00059 0.00062 0.00059 0.00063 0.00066 0.00063 -0.00023 -0.00018 -0.00027 -0.00022 0.00012 0.00012 0.00011 0.00014 0.00014 0.00012 0.00010 0.00010 0.00009 -0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 0.00014 0.00015 0.00015 0.00016 0.00017 0.00017 0.00014 0.00015 0.00015 0.00018 0.00019 0.00017 0.00020 0.00021 0.00019 0.00016 0.00018 0.00016 -0.00030 -0.00022 -0.00029 -0.00026 -0.00018 -0.00025 -0.00036 -0.00029 -0.00036 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00012 -0.00008 -0.00009 -0.00010 -0.00010 -0.00009 -0.00006 -0.00006 -0.00005 0.00063 0.00066 0.00066 0.00060 0.00063 0.00063 0.00010 0.00008 0.00014 0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00005 -0.00008 -0.00007 -0.00008 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00006 0.00006 0.00005 0.00005 0.00003 0.00004 0.00006 0.00004 0.00005 0.00003 0.00001 0.00002 -0.00018 0.00012 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00009 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00005 0.00008 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00007 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00008 -0.00001 0.00001 0.00010 0.00006 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00013 0.00016 0.00108 0.00104 0.00111 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 0.00123 0.00128 0.00125 0.00123 0.00128 0.00125 -0.00013 -0.00010 -0.00013 -0.00011 0.00012 0.00012 0.00010 0.00013 0.00013 0.00011 0.00010 0.00011 0.00008 -0.00004 -0.00002 -0.00004 -0.00012 -0.00010 -0.00012 -0.00011 -0.00009 -0.00011 0.00018 0.00018 0.00017 0.00018 0.00018 0.00018 0.00018 0.00018 0.00018 0.00024 0.00025 0.00023 0.00027 0.00028 0.00026 0.00022 0.00023 0.00021 -0.00025 -0.00019 -0.00025 -0.00020 -0.00014 -0.00020 -0.00034 -0.00028 -0.00033 3.58211 3.58252 2.38569 2.79632 2.80787 2.60326 2.92446 2.09284 2.08950 2.92197 2.09260 2.08661 2.91647 2.09371 2.08970 2.91702 2.09429 2.08924 2.09147 2.08731 2.09019 2.09138 2.08749 2.08997 2.89834 2.08294 2.08427 2.08655 2.08456 2.09282 1.69497 2.05729 2.16789 2.05796 1.97828 1.87849 1.90900 1.91476 1.91737 1.86202 1.97129 1.88187 1.88617 1.92450 1.91088 1.88685 1.94946 1.90686 1.89714 1.91889 1.92263 1.86685 1.94811 1.91223 1.89332 1.91778 1.92220 1.86834 2.11445 1.99782 2.17091 1.94416 1.93753 1.93910 1.88002 1.88120 1.87905 1.94418 1.93774 1.93832 1.88004 1.88149 1.87932 1.96223 1.84450 1.82300 1.94126 1.96833 1.91720 1.94799 1.92408 1.91967 1.89689 1.88846 1.88525 -0.03218 3.10614 -1.50902 0.61178 2.63429 1.53139 -0.58926 -2.60580 -1.59953 2.56300 0.54646 1.56951 -0.56133 -2.59702 -1.58206 2.57028 0.53459 0.00619 -3.13879 -3.12473 0.01347 -3.10375 -0.97689 1.05450 -1.00356 1.12330 -3.12850 1.03807 -3.11826 -1.08687 -3.10845 -0.98020 1.05378 -1.00172 1.12652 -3.12268 1.07213 -3.08281 -1.04883 1.04342 3.13849 -1.05422 -1.07649 1.01858 3.10906 -3.12960 -1.03453 1.05595 1.04931 -3.13861 -1.04818 -1.07573 1.01953 3.10997 -3.12973 -1.03447 1.05597 -1.01420 1.09566 -3.11045 -3.07882 -0.96896 1.10811 1.04146 -3.13186 -1.05479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003672 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302667e-08 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 8 4 5 8 6 13 14 7 15 16 9 17 18 10 19 20 21 22 23 24 25 26 12 27 28 29 30 31 1.8957 1.8957 1.2624 1.4798 1.4859 1.3776 1.5476 1.1075 1.1057 1.5462 1.1074 1.1042 1.5433 1.1079 1.1058 1.5436 1.1083 1.1056 1.1068 1.1046 1.1061 1.1067 1.1047 1.106 1.5338 1.1022 1.103 1.1042 1.1031 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 9 9 17 5 5 5 10 10 19 1 1 2 6 6 6 21 21 22 7 7 7 24 24 25 1 1 1 12 12 27 11 11 11 29 29 30 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 5 8 8 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 97.1194 117.8719 124.2106 117.9148 113.3485 107.6286 109.3762 109.7074 109.8568 106.6869 112.9489 107.8259 108.0653 110.2655 109.4855 108.1081 111.6945 109.2558 108.6987 109.9444 110.1579 106.9632 111.6173 109.5653 108.4808 109.8788 110.1335 107.0467 121.1488 114.4621 124.3888 111.3925 111.0124 111.1016 107.7171 107.7849 107.6619 111.3926 111.0245 111.0581 107.7184 107.8013 107.6775 112.4271 105.6838 104.4547 111.2267 112.7761 109.8414 111.6082 110.2425 109.9903 108.6826 108.202 108.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 27 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 8 8 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 3 12 27 28 6 13 14 6 13 14 7 15 16 7 15 16 1 2 1 2 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 -1.8515 177.9597 -86.5221 34.9926 150.87 87.7468 -33.7576 -149.2972 -91.6415 146.854 31.3144 89.8563 -32.2348 -148.8696 -90.7161 147.1928 30.558 0.362 -179.8339 -179.0261 0.778 -177.8385 -55.9788 60.4127 -57.5069 64.3529 -179.2557 59.471 -178.6692 -62.2777 -178.0988 -56.1604 60.3791 -57.3876 64.5509 -178.9096 61.4347 -176.6268 -60.0873 59.7733 179.8124 -60.4121 -61.6889 58.3502 178.1257 -179.3236 -59.2845 60.491 60.1072 -179.8439 -60.0696 -61.6503 58.3986 178.1729 -179.3329 -59.2839 60.4904 -58.0952 62.7878 -178.2018 -176.392 -55.509 63.5014 59.6906 -179.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31SO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.611212 0.000000 2.704091 2.325839 0.000000 2.995117 3.654902 1.463827 0.000000 4.095629 2.881394 1.458009 2.464295 0.000000 3.566449 4.436431 2.482796 1.523917 3.287858 0.000000 4.877607 3.552931 2.478169 3.287320 1.523977 4.449669 0.000000 1.772407 1.229064 1.404068 2.514570 2.509311 3.349666 3.344832 0.000000 4.571799 5.859923 3.838019 2.536237 4.603635 1.522209 5.561723 4.704843 0.000000 6.327851 4.698345 3.832703 4.602116 2.536284 5.560800 1.522148 4.699406 6.625073 0.000000 1.806057 2.816197 4.084060 4.717519 5.262972 5.251747 5.942367 2.759869 6.315782 7.298217 0.000000 2.736361 4.329381 5.357297 5.713032 6.643455 6.110613 7.313140 4.140369 6.928786 8.720507 1.516877 0.000000 3.991230 4.368724 2.083857 1.097572 2.514119 2.153164 2.962081 3.340621 2.771633 4.131525 5.682497 6.694365 0.000000 2.590429 3.905702 2.121453 1.093698 3.336533 2.166810 3.912126 2.701173 2.765039 5.337340 4.360547 5.155856 1.735928 0.000000 4.746885 3.836881 2.094558 2.550891 1.096000 2.982436 2.174067 3.337549 4.163794 2.775404 6.067711 7.383617 2.388375 3.591786 0.000000 4.342074 2.549533 2.077805 3.328546 1.096592 3.932105 2.145332 2.619471 5.363330 2.780259 5.199478 6.659320 3.559619 4.169443 1.761959 0.000000 4.333415 4.647761 2.724001 2.157453 3.050483 1.096628 4.330410 3.740215 2.142393 5.196390 5.897803 6.886638 2.498273 3.069718 2.450183 3.578088 0.000000 3.068361 4.187643 2.742640 2.165466 3.750488 1.095662 5.037658 3.158511 2.143689 6.206693 4.607655 5.376385 3.067137 2.551302 3.627299 4.164619 1.752315 0.000000 4.994688 4.208231 2.721021 3.050365 2.159562 4.332441 1.096492 3.735181 5.199804 2.143928 6.250013 7.500533 2.445158 3.530018 2.546847 3.056994 4.356119 5.067018 0.000000 4.649681 3.107044 2.729898 3.746637 2.156764 5.032200 1.096812 3.142081 6.204286 2.147511 5.449711 6.829701 3.620820 4.155354 3.075353 2.476985 5.059740 5.462471 1.755923 0.000000 5.305060 6.367032 4.153327 2.799488 4.671486 2.169033 5.420741 5.229210 1.094549 6.350487 7.092845 7.778860 2.585799 3.107374 4.103412 5.548642 2.501362 3.062266 4.914273 6.174864 0.000000 5.246635 6.527786 4.637832 3.481156 5.330929 2.161195 6.421417 5.430544 1.094338 7.393456 6.895266 7.434978 3.768567 3.773497 4.785681 5.969550 2.464218 2.464209 6.146479 7.100013 1.772532 0.000000 4.319325 6.035434 4.165467 2.804386 5.161880 2.168546 6.007216 4.824979 1.094585 7.210501 6.048325 6.461543 3.143335 2.586693 4.907748 5.949340 3.061420 2.504482 5.560504 6.512377 1.774949 1.772587 0.000000 6.799681 5.380593 4.149766 4.669211 2.802582 5.420460 2.168720 5.226234 6.350141 1.094597 7.935206 9.331201 4.059849 5.512170 2.594809 3.160972 4.911769 6.176502 2.502072 3.065338 5.956234 7.040917 7.048110 0.000000 6.982130 5.388456 4.633023 5.331314 3.481218 6.422666 2.161120 5.423798 7.396672 1.094395 7.895931 9.286644 4.766399 5.935271 3.782559 3.772606 6.144924 7.104776 2.466828 2.470608 7.044620 8.228884 7.905401 1.772734 0.000000 6.550970 4.563941 4.157869 5.158433 2.801172 6.002609 2.168667 4.818343 7.206609 1.094545 7.317876 8.798706 4.869161 5.939292 3.120421 2.597757 5.553295 6.510796 3.062613 2.506477 7.045022 7.897789 7.831561 1.774886 1.772696 0.000000 2.403571 2.718607 4.275289 5.068040 5.306058 5.407082 6.149185 2.933451 6.589860 7.389872 1.094760 2.147502 6.069603 4.920138 6.069181 5.038000 5.895216 4.660064 6.612359 5.704282 7.414032 7.051387 6.463207 8.002495 8.076036 7.264914 0.000000 2.404065 2.696967 4.257945 5.052781 5.290007 5.837891 5.712467 2.912427 6.949588 7.026659 1.094840 2.145900 5.896939 4.690946 6.220619 5.202868 6.445462 5.343344 6.046743 5.044329 7.617446 7.631645 6.698028 7.781954 7.505278 7.026063 1.774748 0.000000 2.956181 4.808316 5.577077 5.766523 6.912415 6.304949 7.423927 4.475372 6.970329 8.884809 2.173107 1.095397 6.663034 5.036610 7.660552 7.075973 7.182948 5.692375 7.467128 6.917759 7.749421 7.565245 6.372278 9.503875 9.360757 9.077603 3.070740 2.502863 0.000000 2.956166 4.821750 5.591559 5.780871 6.926161 5.908270 7.767121 4.490219 6.611513 9.176935 2.172997 1.095379 6.817663 5.251833 7.539264 6.956909 6.693586 5.055745 7.934365 7.415162 7.549823 6.978669 6.124708 9.687254 9.826817 9.265750 2.504874 3.069539 1.778506 0.000000 3.711219 4.864199 6.215614 6.706127 7.414655 7.116121 8.041814 4.911134 7.989715 9.393110 2.151946 1.095146 7.681287 6.192314 8.209382 7.315007 7.835572 6.353676 8.308788 7.466534 8.846132 8.469772 7.547110 10.068763 9.931879 9.381670 2.475837 2.474164 1.767161 1.767118 0.000000 0.9025350 0.4644204 0.3246613 -9.92499 -9.91544 -9.89037 -9.88899 -9.88814 -9.88219 -9.88008 -7.68530 -5.70814 -5.70221 -5.69507 -0.96627 -0.86067 -0.74779 -0.72264 -0.70531 -0.66671 -0.63192 -0.61701 -0.55285 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22741 0.97685 1.00843 1.07434 0.82389 1.79023 1.79996 1.80799 0.21144 0.21026 0.20938 0.60408 0.72478 0.82223 0.30608 0.60556 0.86614 1.13244 0.85925 0.96806 0.84650 1.28483 1.05523 1.06830 0.40555 0.23330 0.36257 1.15915 0.83114 0.81650 0.67730 0.94462 0.99426 1.15198 0.02992 0.11565 0.35686 1.17428 0.81421 0.73438 0.62976 0.96473 0.79092 0.90306 0.21726 0.02821 0.14684 1.17428 0.81421 0.73676 0.62085 0.80395 0.93227 0.92089 0.06599 0.15127 0.15403 1.17425 0.81426 0.72830 0.57667 0.93554 0.85796 0.88776 0.20630 0.03277 0.13587 1.17425 0.81427 0.72909 0.57779 0.88488 0.90861 0.88672 0.08892 0.15341 0.13540 1.17444 0.81426 0.78919 0.36182 0.88115 0.86211 0.80167 0.13719 0.09438 0.19276 1.17421 0.81437 0.72587 0.67148 0.92472 0.88300 0.91840 0.21991 0.14187 0.20939 1.17421 0.81437 0.72577 0.67199 0.88455 0.91796 0.92342 0.14559 0.20886 0.21885 1.17424 0.81424 0.72528 0.73355 0.84080 0.88753 0.96139 0.04893 0.14433 0.26224 1.17419 0.81437 0.72349 0.67526 0.86940 0.92822 0.93172 0.12872 0.21352 0.20881 0.51933 0.26345 0.51754 0.23855 0.51939 0.27294 0.51418 0.23983 0.51879 0.28048 0.51627 0.24883 0.51923 0.28515 0.51625 0.24538 0.51546 0.27762 0.51467 0.26103 0.51473 0.26720 0.51555 0.27829 0.51470 0.26175 0.51462 0.26592 0.51189 0.21031 0.51167 0.21046 0.51283 0.25867 0.51295 0.25904 0.51271 0.25976 -0.9771 1.8060 -0.7044 2.1709 -72.1646 -85.8282 -83.7565 -2.2113 0.0279 2.5131 8.4185 -5.2451 -3.1734 -2.2113 0.0279 2.5131 -4.9228 -3.7908 10.9259 -15.6026 -18.5723 4.6359 -13.9703 -3.3414 -0.8843 1.7410 -2903.0014 -1572.2689 -231.3220 -80.8575 27.7503 -5.8753 24.3792 16.1718 -2.7552 -746.0563 -539.0600 -291.5737 3.8656 1.9954 -1.7740 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 0 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31SO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768222 0.000000 2.766595 2.335805 0.000000 3.036301 3.697841 1.479754 0.000000 4.171434 2.799440 1.485857 2.540317 0.000000 3.655669 4.525971 2.529775 1.547556 3.371741 0.000000 4.976456 3.483161 2.527894 3.385333 1.546238 4.549837 0.000000 1.895667 1.262430 1.377586 2.525795 2.453988 3.410654 3.320467 0.000000 4.660031 5.966258 3.887186 2.557844 4.699317 1.543329 5.664602 4.780332 0.000000 6.435724 4.610700 3.887856 4.711204 2.555823 5.657991 1.543619 4.674940 6.734380 0.000000 1.895726 2.896861 4.137780 4.803987 5.281917 5.381382 5.992557 2.842202 6.482085 7.335231 0.000000 2.857394 3.423325 4.794212 5.509078 5.810046 5.723952 6.772091 3.549707 6.888260 7.981176 1.533753 0.000000 4.023033 4.390502 2.099712 1.107479 2.614014 2.185713 3.069008 3.336442 2.782939 4.268385 5.761464 6.550463 0.000000 2.543215 3.928879 2.120839 1.105717 3.409871 2.186322 4.035009 2.688078 2.800188 5.480713 4.402880 5.299854 1.775489 0.000000 4.824533 3.776790 2.107471 2.612083 1.107371 3.047812 2.191637 3.293959 4.247252 2.788190 6.102844 6.514935 2.486444 3.663218 0.000000 4.398757 2.430448 2.108204 3.393310 1.104181 4.009095 2.179240 2.549452 5.458313 2.807281 5.162873 5.476040 3.657493 4.213823 1.790409 0.000000 4.425514 4.701494 2.756202 2.180222 3.112240 1.107941 4.400800 3.772657 2.185390 5.257865 6.002214 6.194359 2.542573 3.096426 2.495650 3.642980 0.000000 3.143913 4.290629 2.780365 2.171413 3.817203 1.105820 5.126339 3.225746 2.186539 6.289791 4.723091 4.870723 3.089697 2.520502 3.681137 4.220674 1.779124 0.000000 5.095001 4.167646 2.757697 3.140308 2.183300 4.420085 1.108254 3.723561 5.285231 2.185037 6.336825 7.257276 2.532056 3.672941 2.555704 3.093330 4.409661 5.147820 0.000000 4.729235 3.024155 2.772033 3.829420 2.167240 5.125863 1.105580 3.110792 6.299089 2.186302 5.474044 6.360256 3.703062 4.253706 3.091334 2.494937 5.127073 5.543050 1.780144 0.000000 5.386878 6.449476 4.196274 2.825505 4.768668 2.202919 5.515372 5.286308 1.106758 6.460747 7.249837 7.769288 2.595392 3.166748 4.194161 5.651569 2.556177 3.114317 4.985211 6.259622 0.000000 5.367631 6.673067 4.714941 3.521874 5.448156 2.196457 6.540480 5.541147 1.104558 7.511877 7.093831 7.297516 3.799937 3.814664 4.888263 6.091717 2.528014 2.536123 6.242030 7.214841 1.785779 0.000000 4.393980 6.157277 4.216454 2.825853 5.261252 2.198736 6.119812 4.912438 1.106082 7.334674 6.229287 6.753937 3.145912 2.615578 4.996022 6.042534 3.110916 2.545929 5.661636 6.614308 1.787781 1.784604 0.000000 6.911486 5.298982 4.201404 4.780580 2.826080 5.509239 2.203139 5.202372 6.457822 1.106710 7.982517 8.550802 4.212187 5.667335 2.603994 3.188218 4.960513 6.250831 2.555337 3.114057 6.072543 7.150521 7.174641 0.000000 7.123236 5.332159 4.714232 5.466909 3.520214 6.542589 2.196935 5.434062 7.524539 1.104650 7.973203 8.740619 4.918648 6.119814 3.807722 3.815812 6.221909 7.213787 2.527965 2.536122 7.166579 8.361319 8.054355 1.785829 0.000000 6.646911 4.455321 4.214624 5.263777 2.820364 6.099401 2.198353 4.784054 7.319839 1.105966 7.314925 7.805489 5.008534 6.061923 3.143329 2.620330 5.620275 6.589381 3.110330 2.544983 7.164554 8.024826 7.954764 1.787835 1.784763 0.000000 2.436896 2.369316 4.056919 4.975039 4.988938 5.767500 5.498238 2.700398 6.974933 6.765934 1.102249 2.188956 5.818233 4.674026 5.935285 4.786236 6.285756 5.255062 5.935724 4.829136 7.631593 7.669239 6.807255 7.523552 7.324224 6.681409 0.000000 2.419532 3.894668 4.955528 5.429024 6.183538 6.036894 6.782697 3.738677 6.961938 8.182834 1.102958 2.208779 6.354643 4.831569 7.001239 6.163573 6.778769 5.381297 7.009108 6.217063 7.735911 7.587491 6.543674 8.849489 8.747904 8.233503 1.804648 0.000000 3.052514 4.229004 5.180040 5.640298 6.310469 5.612479 7.390019 4.090271 6.618232 8.640477 2.195186 1.104155 6.730626 5.374047 6.883770 6.067172 6.149105 4.641647 7.787769 7.092245 7.587912 6.904804 6.417175 9.112137 9.448229 8.528547 3.112531 2.576562 0.000000 3.073382 2.899884 4.354223 5.230964 5.173996 5.367494 6.242429 3.188446 6.672317 7.327143 2.177154 1.103103 6.248031 5.247156 5.834270 4.696621 5.655327 4.549262 6.844178 5.912258 7.517328 7.043897 6.717109 7.853311 8.153431 7.059363 2.505875 3.114028 1.793406 0.000000 3.840029 4.100539 5.758355 6.559314 6.681161 6.823120 7.552272 4.453603 7.994973 8.701242 2.177206 1.107463 7.576702 6.332345 7.444197 6.252004 7.264346 5.973024 8.095488 7.035430 8.871959 8.396786 7.842429 9.341906 9.413250 8.440251 2.554863 2.558281 1.791526 1.788592 0.000000 0.8115182 0.4942203 0.3349531 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 6555 NPrTT= 31683 LenC2= 6066 LenP2D= 19381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.72D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -881.275636395410 -881.113322482428 0.162313912982 -881.494263552633 -0.380941070205 -881.475093975144 0.019169577489 -881.617602176022 -0.142508200879 -881.665228496438 -0.047626320416 -881.666421479304 -0.001192982866 -881.666670106274 -0.000248626969 -881.666671833207 -0.000001726933 -881.666872871919 -0.000201038712 -881.666872678863 0.000000193056 -881.666872977110 -0.000000298247 -881.666873061632 -0.000000084522 -881.666873079101 -0.000000017469 -881.666873079181 -0.000000000080 -881.666873079205 -0.000000000023 -881.666873079190 0.000000000014 -881.666873079 17 8.788940617209e+02 -3.768236604208e+03 1.159445479513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.84432320e-01 7.10543773e-01 -2.77123805e-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 16 8 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 0.010678821 0.048339300 -0.022364403 -0.003897808 -0.050077121 0.022370075 0.019776058 0.004997767 -0.006650647 -0.000488586 0.001890640 -0.002151086 0.006039800 -0.015167225 0.008061710 0.001305947 0.004986363 0.005630692 -0.001736677 -0.002549958 -0.006528869 -0.040673609 0.022646613 -0.003562669 -0.000234040 0.002123356 -0.000904236 -0.001999197 -0.000764146 0.000561803 0.014746441 -0.023172799 0.007738433 0.004077314 0.005679699 -0.002967208 -0.006601071 0.000286998 -0.002415058 0.008138882 0.000254481 -0.004092712 -0.003391467 0.006135671 0.001139419 0.000562921 -0.004325927 0.005229130 -0.005528305 -0.003077568 0.005095622 0.006486041 -0.003633083 0.001932990 0.000267156 0.005502394 -0.006332310 0.005861711 -0.002943207 -0.000370808 -0.006403702 0.002619613 -0.004231791 0.000355195 0.005864296 0.003449879 0.004751864 0.002483848 -0.005230838 -0.006243366 0.004434495 0.002574794 -0.004101109 -0.003811904 -0.003879426 -0.000557721 -0.004615070 0.005769730 -0.003462929 -0.002507904 0.004372263 -0.004190021 -0.004583852 -0.000151675 0.000784581 0.002178311 -0.005860814 0.001967391 0.005745954 0.002022245 0.003709483 -0.004940035 0.001745763 0.050077121 0.010849820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.682817129486 -881.682828965588 -0.000011836102 -881.682828959189 0.000000006399 -881.682828975928 -0.000000016739 -881.682828980526 -0.000000004597 -881.682828981834 -0.000000001308 -881.682828981866 -0.000000000033 -881.682828981893 -0.000000000027 -881.682828982 8 8.780551202184e+02 -3.752388725082e+03 1.152090846290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.078058 -18.740659 -14.035144 -10.008918 -9.938490 -9.932487 -9.918679 -9.899706 -9.896878 -9.890069 -9.887487 -9.881817 -7.679280 -5.702149 -5.697418 -5.689277 -0.953080 -0.860168 -0.723714 -0.715984 -0.702415 -0.648225 -0.632529 -0.612682 -0.549093 -0.545037 -0.530504 -0.483605 -0.447946 -0.429258 -0.408926 -0.406530 -0.400238 -0.384515 -0.374646 -0.370405 -0.351202 -0.347893 -0.344019 -0.336645 -0.330182 -0.327033 -0.316666 -0.309280 -0.305131 -0.299366 -0.294869 -0.289414 -0.276354 -0.212997 -0.207541 -0.196806 -0.012284 0.004939 0.023258 0.077638 0.085611 0.085943 0.098781 0.100889 0.111329 0.121744 0.131910 0.133135 0.144275 0.146072 0.162586 0.168547 0.172561 0.174208 0.175932 0.178663 0.179572 0.185455 0.190046 0.193250 0.198016 0.201910 0.210361 0.220929 0.238082 0.243943 0.249468 0.259143 0.267701 0.272239 0.276539 0.285352 0.290367 0.297219 0.307355 0.311303 0.316334 0.329353 0.335316 0.340568 0.352391 0.389367 0.395758 0.401184 0.408292 0.414947 0.432978 0.438879 0.472916 0.476471 0.502603 0.520278 0.541638 0.549734 0.605510 0.647267 0.653449 0.679313 0.730546 0.739293 0.764671 0.782128 0.806434 0.851267 0.868562 0.876146 0.911789 0.936420 0.945841 0.962021 0.965821 0.980688 1.018902 1.043850 1.044873 1.057896 1.070369 1.078906 1.086393 1.094965 1.105376 1.114247 1.117809 1.121619 1.142110 1.170672 1.174797 1.196619 1.238563 1.273356 1.345845 1.456759 1.491512 1.693217 5.154760 5.165863 5.293384 7.444972 22.391883 22.489078 22.513543 22.519814 22.592236 22.611843 22.634632 22.651243 22.663744 31.505137 41.554538 191.695663 121.096082 29.117471 22.046375 15.958554 15.958471 15.958411 15.958095 15.958395 15.958452 15.957804 15.957804 15.957651 18.392437 17.452921 17.460287 17.471822 2.479417 2.053188 1.532560 1.567293 1.441210 1.648144 1.525854 1.694340 1.445020 1.311954 1.462966 1.383467 1.332080 1.292059 1.022093 1.035417 1.151181 1.484573 1.356983 1.097341 1.243491 1.194183 1.543841 1.197843 1.347850 1.325754 1.409419 1.210408 1.172249 1.224410 1.094482 1.094158 1.704169 2.270646 2.137518 1.878969 2.226691 2.035889 2.393547 1.276741 1.082956 1.103589 1.200569 1.271442 1.016811 1.237904 1.109884 1.162550 1.075322 1.312329 1.051102 1.013833 1.124984 1.146593 1.043820 1.099508 1.191758 1.211927 1.053214 1.262722 1.288303 1.256350 1.457574 1.556829 1.280313 1.403269 1.321954 1.373197 1.251105 1.332768 1.371758 1.382249 1.488092 1.279193 1.437285 1.555684 1.420459 1.441662 1.403772 2.077602 1.794824 2.117049 2.149609 2.338054 1.959778 1.913190 2.388651 2.528513 2.575449 2.201879 2.271219 2.377266 2.575919 2.018833 2.390145 2.694993 2.272659 2.437992 2.557969 2.677574 2.466153 2.564271 2.325273 2.985873 3.079526 2.848468 2.871257 3.090919 3.022761 2.943302 3.012629 2.953813 2.640762 2.889440 2.652159 2.626446 2.627356 2.570394 2.707411 2.640606 2.643543 2.639219 2.686020 2.698584 2.657618 2.670568 2.640447 2.696748 2.584325 2.640279 3.079297 3.729725 2.937775 5.100587 13.877759 13.846971 13.873426 29.758045 57.397743 57.411522 57.413568 57.408497 57.394607 57.397732 57.379563 57.375425 57.377461 80.072153 105.844834 495.233589 8.780551202184D+02 PT3459.300S 2017-04-21T04:55:28.000+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 S O 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 0.189947 -0.216040 -0.077381 -0.403666 -0.374495 -0.349686 -0.353326 -0.108971 -0.683197 -0.685566 -0.592524 -0.667695 0.217213 0.243914 0.207670 0.245986 0.200734 0.234898 0.195619 0.238375 0.206915 0.224306 0.218067 0.206164 0.223556 0.219464 0.277800 0.277868 0.228504 0.228014 0.227532 0.00000 -9.93249 -9.91868 -9.89971 -9.89688 -9.89007 -9.88749 -9.88182 -7.67928 -5.70215 -5.69742 -5.68928 -0.95308 -0.86017 -0.72371 -0.71598 -0.70242 -0.64823 -0.63253 -0.61268 -0.54909 -0.54504 -0.53050 -0.48360 -0.44795 -0.42926 -0.40893 -0.40653 -0.40024 -0.38451 -0.37465 -0.37041 -0.35120 -0.34789 -0.34402 -0.33665 -0.33018 -0.32703 -0.31667 -0.30928 -0.30513 -0.29937 -0.29487 -0.28941 -0.27635 -0.21300 -0.20754 -0.19681 -0.01228 0.00494 0.02326 0.07764 0.08561 0.08594 0.09878 0.10089 0.11133 0.12174 0.13191 0.13313 0.14427 0.14607 0.16259 0.16855 0.17256 0.17421 0.17593 0.17866 0.17957 0.18546 0.19005 0.19325 0.19802 0.20191 0.21036 0.22093 0.23808 0.24394 0.24947 0.25914 0.26770 0.27224 0.27654 0.28535 0.29037 0.29722 0.30736 0.31130 0.31633 0.32935 0.33532 0.34057 0.35239 0.38937 0.39576 0.40118 0.40829 0.41495 0.43298 0.43888 0.47292 0.47647 0.50260 0.52028 0.54164 0.54973 0.60551 0.64727 0.65345 0.67931 0.73055 0.73929 0.76467 0.78213 0.80643 0.85127 0.86856 0.87615 0.91179 0.93642 0.94584 0.96202 0.96582 0.98069 1.01890 1.04385 1.04487 1.05790 1.07037 1.07891 1.08639 1.09496 1.10538 1.11425 1.11781 1.12162 1.14211 1.17067 1.17480 1.19662 1.23856 1.27336 1.34584 1.45676 1.49151 1.69322 5.15476 5.16586 5.29338 7.44497 22.39188 22.48908 22.51354 22.51981 22.59224 22.61184 22.63463 22.65124 22.66374 31.50514 41.55454 191.69566 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 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10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97812 1.00778 1.07617 0.85254 1.79041 1.79838 1.80615 0.21222 0.21120 0.21018 0.59480 0.69403 0.79117 0.41273 0.63690 0.86623 1.13252 0.85919 0.97135 0.86486 1.25370 1.03708 1.08726 0.41366 0.24660 0.38253 1.15919 0.83110 0.81994 0.68430 0.96363 0.98977 1.12531 0.05171 0.11895 0.33439 1.17434 0.81423 0.73394 0.64417 0.95250 0.77505 0.90315 0.20729 0.02796 0.14837 1.17434 0.81421 0.73580 0.63760 0.82486 0.91523 0.88740 0.08525 0.14221 0.14366 1.17430 0.81429 0.72703 0.59629 0.92944 0.84559 0.88016 0.19670 0.03672 0.13507 1.17430 0.81429 0.72753 0.59713 0.87557 0.89911 0.88047 0.09122 0.14593 0.13799 1.17457 0.81427 0.78359 0.39693 0.85179 0.84092 0.78382 0.11835 0.09351 0.19184 1.17425 0.81440 0.72444 0.68445 0.91599 0.87507 0.91259 0.21657 0.14636 0.21311 1.17425 0.81439 0.72434 0.68476 0.88546 0.90995 0.90767 0.16676 0.20791 0.20452 1.17438 0.81423 0.72455 0.76106 0.84821 0.86795 0.90939 0.14903 0.18337 0.15481 1.17426 0.81441 0.72771 0.65820 0.90928 0.92340 0.87108 0.19465 0.21594 0.13467 0.51446 0.27185 0.51158 0.24869 0.51504 0.28406 0.50974 0.24290 0.51383 0.28984 0.51147 0.25741 0.51397 0.29327 0.51214 0.25226 0.51048 0.28344 0.51034 0.26570 0.51006 0.27250 0.51068 0.28408 0.51044 0.26681 0.51004 0.27117 0.50404 0.20523 0.51062 0.24471 0.50946 0.27084 0.50811 0.23943 0.50872 0.27807 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 S O 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 0.092611 -0.248745 -0.078291 -0.381002 -0.360574 -0.335593 -0.343536 -0.049595 -0.677215 -0.680007 -0.586978 -0.623604 0.213688 0.239730 0.200903 0.247362 0.196332 0.231115 0.192758 0.235608 0.206078 0.223964 0.217448 0.205240 0.222748 0.218792 0.290731 0.244674 0.219701 0.252453 0.213206 0.00000 -7.04246877e-01 7.12610288e-01 -2.55798972e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7900 1.8113 -0.0650 2.5474 -74.5224 -84.6935 -84.0272 -1.4393 -0.7772 1.3425 6.5586 -3.6124 -2.9462 -1.4393 -0.7772 1.3425 -21.6398 -10.0713 54.2322 -20.7072 -19.6973 10.9627 -16.5156 -8.0786 14.6662 3.7178 -2655.9143 -1661.8179 -346.4438 -44.1609 79.7746 12.9005 62.9564 99.6635 45.3110 -724.9879 -513.8437 -325.7479 29.2194 32.4251 -1.7391 0 -881.682829 4.346E-9 4.842E-6 4.8761808,-2.6857571,-2.1904237,-1.0701034,-0.5778471,0.9981394 C01 [X(C9H19N1O1S1)] -0.7042469 0.7126103 -0.0255799 @ -0.000015690 -0.000006748 0.000004450 -0.000001871 -0.000001766 0.000003874 -0.000001683 0.000000433 -0.000000322 0.000004639 0.000001082 0.000006388 0.000000863 -0.000001422 -0.000000504 -0.000002892 -0.000000244 -0.000003802 0.000002771 -0.000006219 0.000000199 0.000014361 0.000012126 -0.000012051 -0.000002149 -0.000000115 -0.000002396 0.000000447 -0.000000634 -0.000001076 0.000020430 -0.000005022 -0.000001942 -0.000008897 0.000003115 -0.000007018 0.000000320 -0.000001076 -0.000004037 -0.000001966 0.000000493 -0.000000682 -0.000000152 -0.000001217 -0.000008247 -0.000002982 0.000002150 0.000005817 -0.000002003 0.000000250 -0.000001814 -0.000001873 0.000000216 -0.000000738 0.000002139 -0.000000429 0.000000446 0.000001367 -0.000000009 0.000000676 -0.000000936 -0.000000947 -0.000003173 -0.000001944 -0.000000434 -0.000003523 -0.000001371 -0.000000756 -0.000002341 -0.000000166 -0.000002074 -0.000002854 0.000002071 -0.000002682 -0.000000812 0.000000544 -0.000000394 -0.000000547 -0.000007967 0.000001383 0.000006942 -0.000000178 0.000004312 0.000010677 0.000000881 0.000001880 0.000007723 0.000000620 0.000003838 0.000005078 0.000003267 0.000000908 0.000005606 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31SO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000012968 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.1674 0 1 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31SO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25809.inp" -scrdir="/scratch/" chk=000012968-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 000012968 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 16 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 31.9720718 15.9949146 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 0 0 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 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| 0.000143 0.000049 0.083371 0.029996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.349366e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.5599237701 166 376 166 52 52 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 0 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31SO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768222 0.000000 2.766595 2.335805 0.000000 3.036301 3.697841 1.479754 0.000000 4.171433 2.799440 1.485856 2.540317 0.000000 3.655669 4.525971 2.529775 1.547556 3.371740 0.000000 4.976455 3.483160 2.527893 3.385333 1.546238 4.549836 0.000000 1.895666 1.262431 1.377586 2.525795 2.453988 3.410653 3.320468 0.000000 4.660032 5.966259 3.887187 2.557844 4.699316 1.543329 5.664602 4.780332 0.000000 6.435724 4.610700 3.887856 4.711204 2.555824 5.657991 1.543619 4.674941 6.734380 0.000000 1.895726 2.896861 4.137780 4.803987 5.281917 5.381383 5.992556 2.842201 6.482086 7.335231 0.000000 2.857394 3.423325 4.794213 5.509078 5.810046 5.723952 6.772091 3.549707 6.888261 7.981177 1.533754 0.000000 4.023033 4.390502 2.099712 1.107480 2.614014 2.185713 3.069008 3.336442 2.782939 4.268385 5.761464 6.550463 0.000000 2.543215 3.928879 2.120839 1.105717 3.409871 2.186322 4.035009 2.688077 2.800189 5.480713 4.402880 5.299854 1.775489 0.000000 4.824533 3.776790 2.107471 2.612083 1.107371 3.047812 2.191637 3.293959 4.247252 2.788190 6.102843 6.514935 2.486444 3.663218 0.000000 4.398758 2.430448 2.108204 3.393311 1.104181 4.009095 2.179239 2.549452 5.458313 2.807281 5.162874 5.476041 3.657493 4.213823 1.790409 0.000000 4.425514 4.701494 2.756202 2.180221 3.112239 1.107940 4.400799 3.772656 2.185390 5.257865 6.002214 6.194359 2.542572 3.096426 2.495650 3.642980 0.000000 3.143913 4.290630 2.780366 2.171413 3.817203 1.105820 5.126339 3.225745 2.186539 6.289791 4.723092 4.870723 3.089698 2.520503 3.681136 4.220674 1.779123 0.000000 5.095002 4.167647 2.757697 3.140309 2.183301 4.420085 1.108255 3.723562 5.285231 2.185037 6.336825 7.257276 2.532056 3.672941 2.555705 3.093330 4.409661 5.147821 0.000000 4.729235 3.024155 2.772032 3.829420 2.167240 5.125863 1.105580 3.110793 6.299089 2.186302 5.474044 6.360256 3.703062 4.253705 3.091334 2.494937 5.127073 5.543050 1.780144 0.000000 5.386878 6.449475 4.196274 2.825505 4.768667 2.202918 5.515371 5.286308 1.106758 6.460746 7.249837 7.769288 2.595392 3.166748 4.194161 5.651569 2.556177 3.114316 4.985211 6.259622 0.000000 5.367631 6.673067 4.714941 3.521873 5.448155 2.196456 6.540479 5.541146 1.104558 7.511877 7.093831 7.297516 3.799937 3.814664 4.888262 6.091717 2.528014 2.536123 6.242030 7.214841 1.785779 0.000000 4.393981 6.157277 4.216455 2.825853 5.261252 2.198736 6.119812 4.912438 1.106082 7.334674 6.229287 6.753938 3.145913 2.615579 4.996022 6.042534 3.110916 2.545929 5.661637 6.614309 1.787781 1.784604 0.000000 6.911487 5.298982 4.201404 4.780581 2.826081 5.509239 2.203139 5.202373 6.457822 1.106710 7.982517 8.550803 4.212187 5.667336 2.603995 3.188218 4.960514 6.250832 2.555337 3.114058 6.072543 7.150521 7.174642 0.000000 7.123236 5.332159 4.714232 5.466909 3.520215 6.542588 2.196936 5.434062 7.524539 1.104651 7.973203 8.740620 4.918648 6.119814 3.807722 3.815812 6.221909 7.213788 2.527965 2.536122 7.166578 8.361319 8.054356 1.785829 0.000000 6.646912 4.455321 4.214623 5.263777 2.820365 6.099401 2.198353 4.784055 7.319839 1.105967 7.314925 7.805489 5.008534 6.061923 3.143330 2.620330 5.620276 6.589381 3.110331 2.544983 7.164554 8.024826 7.954764 1.787836 1.784764 0.000000 2.436896 2.369315 4.056919 4.975039 4.988938 5.767500 5.498237 2.700398 6.974933 6.765934 1.102249 2.188957 5.818232 4.674026 5.935284 4.786235 6.285755 5.255062 5.935724 4.829136 7.631593 7.669239 6.807255 7.523552 7.324224 6.681409 0.000000 2.419531 3.894668 4.955528 5.429023 6.183537 6.036894 6.782696 3.738677 6.961938 8.182834 1.102957 2.208779 6.354643 4.831569 7.001238 6.163573 6.778768 5.381297 7.009108 6.217063 7.735911 7.587490 6.543674 8.849489 8.747903 8.233503 1.804648 0.000000 3.052514 4.229004 5.180041 5.640298 6.310469 5.612480 7.390019 4.090271 6.618232 8.640478 2.195187 1.104155 6.730626 5.374047 6.883770 6.067173 6.149105 4.641648 7.787770 7.092246 7.587912 6.904804 6.417176 9.112138 9.448229 8.528547 3.112531 2.576562 0.000000 3.073381 2.899884 4.354223 5.230963 5.173995 5.367494 6.242428 3.188446 6.672316 7.327143 2.177154 1.103102 6.248031 5.247156 5.834269 4.696622 5.655326 4.549261 6.844178 5.912258 7.517327 7.043897 6.717109 7.853311 8.153431 7.059363 2.505875 3.114028 1.793406 0.000000 3.840029 4.100539 5.758356 6.559313 6.681161 6.823121 7.552272 4.453603 7.994974 8.701242 2.177207 1.107463 7.576702 6.332345 7.444197 6.252004 7.264345 5.973024 8.095489 7.035431 8.871959 8.396786 7.842429 9.341906 9.413251 8.440252 2.554864 2.558282 1.791526 1.788593 0.000000 C9H19NOS 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 0 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31SO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8115182 0.4942203 0.3349531 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= 6555 NPrTT= 31683 LenC2= 6066 LenP2D= 19381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.72D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -881.308101437526 -880.984585296741 0.323516140785 -881.484328407203 -0.499743110462 -881.519890507559 -0.035562100356 -881.660453214906 -0.140562707346 -881.678998044629 -0.018544829723 -881.682455369928 -0.003457325299 -881.682669248431 -0.000213878503 -881.682673223796 -0.000003975365 -881.682825880202 -0.000152656405 -881.682825539503 0.000000340698 -881.682826074477 -0.000000534974 -881.682826131942 -0.000000057465 -881.682826180653 -0.000000048711 -881.682826181106 -0.000000000453 -881.682826181151 -0.000000000045 -881.682826181160 -0.000000000009 -881.682826181 17 8.780551010626e+02 -3.752388493144e+03 1.152090642130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408300. 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= 13861 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= 6.18D-15 1.04D-09 XBig12= 1.79D+02 6.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.18D-15 1.04D-09 XBig12= 1.38D+02 3.31D+00. 93 vectors produced by pass 2 Test12= 6.18D-15 1.04D-09 XBig12= 2.88D-01 5.62D-02. 93 vectors produced by pass 3 Test12= 6.18D-15 1.04D-09 XBig12= 9.61D-05 9.74D-04. 43 vectors produced by pass 4 Test12= 6.18D-15 1.04D-09 XBig12= 4.92D-09 6.86D-06. 4 vectors produced by pass 5 Test12= 6.18D-15 1.04D-09 XBig12= 1.48D-13 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.453 -5.291 130.881 -3.528 -5.673 94.919 241.557 -10.718 229.022 -13.031 -27.595 158.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.500S 2017-04-21T05:00:58.000+02:00 -88.07807 -18.74066 -14.03515 -10.00892 -9.93849 -9.93249 -9.91868 -9.89971 -9.89687 -9.89007 -9.88747 -9.88182 -7.67929 -5.70216 -5.69743 -5.68929 -0.95308 -0.86017 -0.72371 -0.71599 -0.70241 -0.64823 -0.63253 -0.61268 -0.54909 -0.54504 -0.53051 -0.48360 -0.44795 -0.42926 -0.40892 -0.40653 -0.40024 -0.38451 -0.37465 -0.37040 -0.35120 -0.34789 -0.34402 -0.33665 -0.33018 -0.32703 -0.31667 -0.30928 -0.30513 -0.29937 -0.29487 -0.28941 -0.27636 -0.21300 -0.20755 -0.19682 -0.01228 0.00494 0.02326 0.07764 0.08562 0.08595 0.09878 0.10088 0.11133 0.12174 0.13192 0.13314 0.14428 0.14607 0.16259 0.16854 0.17256 0.17421 0.17593 0.17866 0.17957 0.18546 0.19005 0.19325 0.19802 0.20191 0.21036 0.22092 0.23810 0.24395 0.24946 0.25915 0.26770 0.27224 0.27654 0.28535 0.29036 0.29723 0.30736 0.31130 0.31634 0.32936 0.33533 0.34058 0.35240 0.38936 0.39578 0.40116 0.40829 0.41494 0.43298 0.43889 0.47294 0.47646 0.50264 0.52027 0.54163 0.54973 0.60550 0.64725 0.65346 0.67931 0.73054 0.73929 0.76467 0.78215 0.80646 0.85126 0.86857 0.87615 0.91181 0.93642 0.94584 0.96202 0.96582 0.98070 1.01891 1.04384 1.04488 1.05789 1.07037 1.07891 1.08639 1.09496 1.10538 1.11425 1.11781 1.12162 1.14211 1.17067 1.17480 1.19662 1.23856 1.27335 1.34583 1.45676 1.49149 1.69322 5.15476 5.16587 5.29339 7.44497 22.39188 22.48908 22.51354 22.51981 22.59224 22.61185 22.63463 22.65124 22.66375 31.50513 41.55454 191.69565 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 S O 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 0.092721 -0.248783 -0.078309 -0.381086 -0.360519 -0.335700 -0.343338 -0.049574 -0.677156 -0.680098 -0.586979 -0.623619 0.213719 0.239731 0.200878 0.247293 0.196371 0.231138 0.192717 0.235558 0.206068 0.223956 0.217442 0.205243 0.222743 0.218809 0.290731 0.244671 0.219706 0.252456 0.213211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.092721 -0.248783 -0.078309 0.072363 0.087652 0.091809 0.084937 -0.049574 -0.029690 -0.033304 -0.051578 0.061755 0.00000 -7.06044870e-01 7.10606676e-01 -2.93509767e-02 1.61452990e+02 -5.29063707e+00 1.30881316e+02 -3.52804570e+00 -5.67344535e+00 9.49186081e+01 -9.7129 -5.9244 -0.0024 -0.0005 0.0019 13.0942 33.8075 41.7427 47.6466 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 33.5420 41.6143 47.5454 57.3956 73.2448 75.2477 89.9397 105.1392 182.4126 214.0749 220.6305 237.5353 244.5062 261.7359 282.4316 309.3500 340.6085 352.5257 399.2830 464.2968 533.7714 618.2294 624.1159 686.8291 743.9183 748.5148 753.1405 850.5539 867.0852 882.0770 889.1288 935.0980 983.7731 1048.0807 1048.3138 1058.9578 1070.4890 1091.2706 1104.1068 1110.6510 1117.0270 1203.1480 1215.8268 1254.4780 1261.6667 1280.2349 1287.0672 1290.5828 1300.0037 1304.2956 1355.7301 1361.7181 1382.1891 1388.8220 1391.3060 1392.7532 1428.2474 1450.0327 1464.6909 1472.0511 1473.0873 1476.9552 1479.1726 1479.2823 1479.9873 1485.4930 1489.0518 1620.5598 2975.7604 2976.1941 2981.0798 2983.1299 2984.9421 2991.9697 2994.6860 3032.9706 3034.7170 3040.2145 3054.3990 3065.8913 3074.1712 3076.2560 3079.6805 3080.7628 3081.3176 3092.7329 3118.8384 3.0278 2.8384 3.2535 3.2302 3.9022 1.9461 1.7508 4.9978 1.6858 1.2890 1.1265 2.3455 2.2728 1.9067 2.3594 3.1554 3.4626 3.3346 4.1918 5.8152 4.2273 5.3950 10.8798 3.7324 1.1402 1.0969 1.1930 1.8590 1.2617 1.4063 1.7240 2.9706 1.7328 2.9419 2.9178 1.3246 2.3516 1.7269 2.1276 2.2158 1.9994 2.5603 1.6441 1.2008 1.3801 1.2135 1.1981 1.2847 1.3007 1.2550 1.3639 1.3919 2.0377 1.2103 1.2098 1.2111 1.1013 1.0869 1.0409 1.0712 1.0598 1.0597 1.0470 1.0526 1.0482 1.0697 1.0872 8.0833 1.0362 1.0360 1.0372 1.0610 1.0622 1.0630 1.0631 1.0592 1.0972 1.0962 1.1025 1.1005 1.0960 1.1022 1.0999 1.0992 1.1024 1.1012 1.1058 0.0020 0.0029 0.0043 0.0063 0.0123 0.0065 0.0083 0.0326 0.0330 0.0348 0.0323 0.0780 0.0801 0.0770 0.1109 0.1779 0.2367 0.2442 0.3937 0.7386 0.7096 1.2149 2.4969 1.0374 0.3718 0.3621 0.3987 0.7924 0.5589 0.6447 0.8030 1.5304 0.9881 1.9040 1.8893 0.8752 1.5877 1.2116 1.5281 1.6104 1.4698 2.1837 1.4319 1.1134 1.2943 1.1719 1.1693 1.2607 1.2951 1.2579 1.4770 1.5207 2.2937 1.3754 1.3797 1.3841 1.3237 1.3465 1.3157 1.3677 1.3550 1.3620 1.3497 1.3571 1.3527 1.3908 1.4202 12.5074 5.4060 5.4069 5.4309 5.5629 5.5761 5.6064 5.6174 5.7405 5.9536 5.9695 6.0600 6.0950 6.1027 6.1454 6.1465 6.1466 6.1668 6.2060 6.3376 0.1264 0.1700 1.5082 0.9677 0.7667 0.1917 0.0659 1.6855 4.1260 0.5566 0.2689 0.5399 0.8643 0.5615 7.1736 2.0809 9.7132 10.9266 4.0790 6.4147 10.5453 8.5926 9.6007 26.4358 8.9474 15.1066 7.0089 10.3660 1.8449 18.2623 19.3506 21.4398 32.6662 0.0768 0.5584 1.3892 11.3506 44.5165 31.4138 1.9517 128.0674 36.3615 57.3572 7.3777 11.0677 23.2373 6.4593 4.2329 0.0319 11.7807 0.7561 7.3081 91.6873 20.1131 16.2633 15.1296 30.6639 18.5600 13.2730 1.4004 4.4783 9.3116 7.4915 3.3676 15.4172 15.5544 23.7948 276.3054 39.8450 33.1898 37.0603 2.8152 8.1763 70.4876 33.4035 21.5545 1.9696 2.3878 2.4598 9.2135 36.0442 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