Gaussian 09 GINC-KIMIK2030 CBGUSER 000246716 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 213.1551609999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:13.4,14.1/rA:32S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21440.inp" -scrdir="/scratch/" chk=000246716.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246716 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 32 31 14 14 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 31.9720718 30.9737634 14.0030740 14.0030740 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 0 1 2 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 2 3 4 5 6 7 8 9 10 11 7 15 16 17 18 9 19 20 21 22 12 23 24 13 25 26 14 27 28 14 29 30 31 32 1.9411 1.7703 1.7658 1.7498 1.4959 1.4975 1.4969 1.4949 1.4998 1.5012 1.5121 1.0985 1.0963 1.0958 1.0962 1.5126 1.0959 1.0954 1.0968 1.0968 1.5399 1.1138 1.1172 1.5397 1.1138 1.1155 1.5335 1.1055 1.1084 1.5338 1.1079 1.1051 1.1057 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 1 1 1 3 3 4 2 2 2 2 2 2 10 3 3 7 7 15 3 3 6 6 17 4 4 9 9 19 4 4 8 8 21 5 5 5 12 12 23 5 5 5 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 2 2 2 2 2 2 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 7 8 9 10 11 11 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 113.5112 112.9518 114.7675 103.9151 104.6797 106.0155 119.5696 120.3011 121.9187 120.1767 114.1748 113.3599 112.3034 122.2391 114.3637 120.9776 120.3961 110.6923 114.4919 121.9197 120.3498 120.8254 110.9699 114.364 122.0501 120.3254 120.9677 110.9036 122.2345 114.3313 121.1776 120.4014 110.5772 108.7228 112.8143 109.6194 109.4828 108.7525 107.3739 108.8409 109.54 112.7193 109.1906 109.3272 107.1657 111.3356 109.3851 109.3379 110.5612 109.7112 106.3794 110.9272 109.5427 109.5655 109.6238 110.5581 106.521 110.099 110.133 110.1225 110.1502 110.1334 106.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 11 11 11 2 2 2 10 10 10 15 15 16 16 19 19 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 15 16 17 18 19 20 21 22 12 23 24 12 23 24 13 25 26 13 25 26 17 18 17 18 21 22 21 22 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 19.5601 90.8683 142.6464 -146.0453 -106.3312 -35.023 103.0537 30.7504 -20.3987 -92.7019 -130.4422 157.2546 36.1998 166.5167 161.3017 -68.3814 -89.1969 41.12 0.6312 -137.4596 138.7748 0.4352 138.6071 0.3927 2.1418 -135.6874 -168.9534 69.4041 -50.1908 60.2103 -61.4323 178.9728 168.1266 48.8091 -70.4077 -60.6249 -179.9424 60.8408 -145.9622 0.3761 0.1329 146.4712 -146.2188 0.0153 0.199 146.4331 -56.9061 -179.3958 64.4812 66.7482 -55.7414 -171.8644 -176.2121 61.2983 -54.8247 57.3944 -63.7555 179.7319 176.9295 55.7796 -60.733 -66.1189 172.7312 56.2186 55.4568 177.1145 -66.1731 177.2663 -61.076 55.6364 -65.7127 55.9451 172.6575 -55.5677 -177.2152 66.0557 65.5345 -56.1131 -172.8422 -177.3261 61.0263 -55.7027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 8256 NPrTT= 39686 LenC2= 7719 LenP2D= 24455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.54D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00195 0.00460 0.00540 0.00683 0.00836 0.01101 0.02174 0.02293 0.02419 0.02438 0.02574 0.03549 0.03603 0.03957 0.04020 0.04131 0.04212 0.04300 0.04317 0.04740 0.04855 0.04923 0.04956 0.05532 0.05816 0.06040 0.06767 0.07541 0.07976 0.07995 0.08026 0.08234 0.08484 0.08980 0.09050 0.09361 0.10130 0.10454 0.11877 0.12011 0.12060 0.12201 0.12357 0.12743 0.14382 0.15788 0.16042 0.16192 0.16443 0.17060 0.17618 0.18004 0.19278 0.22452 0.24624 0.25185 0.26754 0.27281 0.27693 0.28164 0.28280 0.28601 0.29194 0.29624 0.30035 0.31149 0.31732 0.31773 0.31945 0.32085 0.32148 0.32231 0.32348 0.32777 0.32853 0.32938 0.33063 0.33100 0.33206 0.33352 0.33903 0.34018 0.34083 0.34085 0.34159 0.34197 0.34281 0.34681 0.35128 RFO step: Lambda=-2.28358098D-08. 1 2 0.00037216 0.00000016 0.00000053 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.97471 3.40665 3.40656 3.24805 2.86717 2.86440 2.86752 2.86530 2.78906 2.80230 2.86630 2.07580 2.06723 2.06706 2.07579 2.86623 2.06720 2.07569 2.07546 2.06702 2.92203 2.10255 2.08785 2.92082 2.08292 2.10142 2.92558 2.09279 2.09342 2.92527 2.09275 2.09316 2.09113 2.09861 2.03950 2.04496 2.00833 1.70609 1.80988 1.81326 2.05924 2.04018 2.05972 2.04122 2.15345 2.10828 2.02143 2.05501 1.99183 2.02983 2.10376 2.02858 1.98970 2.05235 2.09906 2.03544 2.02981 1.99119 2.05486 2.10319 2.02963 2.02941 2.05364 1.98802 2.03631 2.09955 2.02912 1.92825 1.90315 1.89606 1.91005 1.94394 1.88138 1.92570 1.90202 1.89803 1.93870 1.91572 1.88270 1.93435 1.90635 1.89902 1.93019 1.91526 1.87752 1.93652 1.89466 1.90674 1.91737 1.92934 1.87793 1.93450 1.92676 1.90504 1.92664 1.90615 1.86317 -0.63485 0.56217 1.56136 2.75838 -2.86455 -1.66752 0.60002 -0.59722 -1.59232 -2.78957 2.83641 1.63917 -0.00497 3.12902 2.24395 -0.90525 -2.26371 0.87027 0.01114 -2.45864 2.43135 -0.03398 2.45801 -0.01214 0.03354 -2.43001 -2.17819 2.00514 -0.04095 0.97066 -1.12919 3.10791 2.18049 0.04748 -2.00066 -0.96816 -3.10117 1.13387 -2.61351 0.00513 0.00032 2.61896 -2.61820 0.00162 -0.00399 2.61583 -0.93648 -3.06731 1.17095 1.15923 -0.97159 -3.01653 -3.04544 1.10693 -0.93801 0.93224 -1.17634 3.06367 3.04350 0.93493 -1.10825 -1.15915 3.01546 0.97229 0.95256 3.09287 -1.14756 3.06940 -1.07347 0.96928 -1.14522 0.99509 3.03785 -0.95264 -3.09301 1.14682 1.14247 -0.99791 -3.04126 -3.07085 1.07196 -0.97139 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 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 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 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 0.00000 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 0.00006 0.00003 -0.00026 0.00003 0.00019 0.00018 -0.00011 -0.00016 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00002 0.00000 0.00003 0.00009 -0.00001 -0.00032 -0.00035 0.00020 0.00021 -0.00004 0.00006 -0.00003 0.00004 -0.00007 0.00005 -0.00009 0.00002 -0.00017 -0.00001 -0.00008 0.00009 0.00006 0.00006 0.00003 -0.00001 -0.00006 0.00002 0.00001 0.00009 -0.00004 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00064 0.00027 0.00062 0.00026 0.00064 0.00028 -0.00003 -0.00026 0.00009 -0.00015 -0.00002 -0.00025 0.00025 0.00034 0.00017 0.00026 0.00023 0.00032 -0.00039 -0.00039 0.00027 0.00040 -0.00015 -0.00030 0.00024 0.00010 0.00002 -0.00001 -0.00002 -0.00006 -0.00010 -0.00011 -0.00002 -0.00005 -0.00003 0.00006 0.00003 0.00006 -0.00010 0.00007 -0.00012 0.00005 0.00007 -0.00006 -0.00002 -0.00015 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00001 0.00000 0.00002 0.00005 0.00007 0.00009 0.00003 0.00005 0.00007 0.00001 0.00003 0.00005 -0.00004 -0.00006 -0.00007 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 0.00006 0.00015 -0.00009 -0.00003 -0.00001 0.00007 -0.00005 -0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00006 -0.00001 0.00002 -0.00005 -0.00002 0.00011 0.00008 0.00002 -0.00002 0.00000 -0.00004 -0.00011 0.00003 0.00004 0.00002 0.00004 0.00002 -0.00006 -0.00002 0.00003 0.00005 0.00004 -0.00003 0.00010 -0.00010 0.00009 -0.00005 0.00000 0.00006 -0.00006 0.00003 -0.00007 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00009 0.00005 0.00010 0.00006 0.00011 0.00007 -0.00011 -0.00019 -0.00012 -0.00020 -0.00009 -0.00018 -0.00014 0.00012 -0.00013 0.00014 -0.00019 0.00007 -0.00009 0.00009 0.00014 0.00001 0.00002 0.00005 0.00014 0.00019 0.00018 0.00022 0.00024 -0.00007 -0.00004 -0.00002 -0.00027 -0.00027 -0.00028 -0.00002 -0.00002 -0.00004 0.00002 -0.00008 0.00022 0.00012 0.00018 0.00017 0.00010 0.00009 0.00013 0.00009 0.00011 0.00006 0.00001 0.00004 0.00006 0.00002 0.00004 0.00006 0.00006 0.00006 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 -0.00009 -0.00012 -0.00014 -0.00003 -0.00006 -0.00008 -0.00004 -0.00007 -0.00009 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00004 0.00012 0.00017 -0.00035 0.00000 0.00018 0.00025 -0.00016 -0.00022 0.00003 0.00001 -0.00007 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00006 -0.00002 -0.00003 0.00008 0.00001 -0.00037 -0.00038 0.00031 0.00029 -0.00001 0.00004 -0.00003 0.00000 -0.00018 0.00009 -0.00005 0.00005 -0.00012 0.00001 -0.00013 0.00007 0.00009 0.00011 0.00007 -0.00005 0.00005 -0.00008 0.00010 0.00004 -0.00004 0.00004 -0.00006 0.00006 -0.00005 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00072 0.00032 0.00072 0.00032 0.00075 0.00034 -0.00013 -0.00045 -0.00003 -0.00035 -0.00011 -0.00043 0.00011 0.00047 0.00004 0.00040 0.00004 0.00040 -0.00048 -0.00030 0.00041 0.00041 -0.00013 -0.00025 0.00038 0.00030 0.00020 0.00021 0.00021 -0.00014 -0.00014 -0.00013 -0.00029 -0.00033 -0.00031 0.00004 0.00001 0.00002 -0.00009 -0.00001 0.00009 0.00017 0.00025 0.00011 0.00008 -0.00006 0.00011 0.00005 0.00010 0.00008 0.00002 0.00007 0.00006 0.00001 0.00005 0.00009 0.00006 0.00009 0.00012 0.00010 0.00013 0.00011 0.00008 0.00011 -0.00004 -0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 3.97483 3.40682 3.40621 3.24805 2.86736 2.86465 2.86735 2.86508 2.78910 2.80231 2.86624 2.07579 2.06724 2.06706 2.07577 2.86626 2.06721 2.07570 2.07546 2.06703 2.92201 2.10254 2.08786 2.92081 2.08293 2.10141 2.92558 2.09280 2.09343 2.92527 2.09276 2.09317 2.09113 2.09862 2.03942 2.04501 2.00831 1.70606 1.80996 1.81327 2.05887 2.03980 2.06003 2.04151 2.15344 2.10832 2.02140 2.05501 1.99165 2.02992 2.10370 2.02863 1.98957 2.05236 2.09893 2.03550 2.02990 1.99130 2.05494 2.10314 2.02968 2.02933 2.05373 1.98806 2.03626 2.09960 2.02907 1.92831 1.90310 1.89609 1.91005 1.94391 1.88138 1.92572 1.90203 1.89801 1.93871 1.91570 1.88269 1.93439 1.90635 1.89901 1.93021 1.91524 1.87749 1.93651 1.89469 1.90670 1.91738 1.92937 1.87791 1.93448 1.92676 1.90506 1.92665 1.90615 1.86316 -0.63413 0.56249 1.56208 2.75870 -2.86380 -1.66718 0.59989 -0.59767 -1.59236 -2.78992 2.83630 1.63874 -0.00486 3.12948 2.24399 -0.90485 -2.26367 0.87067 0.01067 -2.45894 2.43176 -0.03357 2.45787 -0.01239 0.03392 -2.42971 -2.17799 2.00535 -0.04074 0.97052 -1.12933 3.10778 2.18019 0.04715 -2.00098 -0.96813 -3.10117 1.13389 -2.61359 0.00512 0.00042 2.61913 -2.61795 0.00173 -0.00391 2.61577 -0.93638 -3.06725 1.17104 1.15931 -0.97157 -3.01646 -3.04537 1.10693 -0.93796 0.93233 -1.17627 3.06377 3.04362 0.93502 -1.10812 -1.15904 3.01555 0.97240 0.95252 3.09282 -1.14760 3.06940 -1.07348 0.96928 -1.14525 0.99505 3.03781 -0.95268 -3.09305 1.14679 1.14245 -0.99792 -3.04126 -3.07087 1.07195 -0.97139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002438 0.000372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.303467e-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 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 2 3 4 5 6 7 8 9 10 11 7 15 16 17 18 9 19 20 21 22 12 23 24 13 25 26 14 27 28 14 29 30 31 32 2.1033 1.8027 1.8027 1.7188 1.5172 1.5158 1.5174 1.5163 1.4759 1.4829 1.5168 1.0985 1.0939 1.0938 1.0985 1.5167 1.0939 1.0984 1.0983 1.0938 1.5463 1.1126 1.1048 1.5456 1.1022 1.112 1.5482 1.1075 1.1078 1.548 1.1074 1.1077 1.1066 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 1 1 1 3 3 4 2 2 2 2 2 2 10 3 3 7 7 15 3 3 6 6 17 4 4 9 9 19 4 4 8 8 21 5 5 5 12 12 23 5 5 5 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 2 2 2 2 2 2 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 7 8 9 10 11 11 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 116.855 117.1674 115.0687 97.7517 103.6986 103.892 117.9858 116.8938 118.0133 116.9533 123.3838 120.7956 115.8193 117.7437 114.1234 116.3006 120.5363 116.2291 114.0012 117.5911 120.2672 116.6219 116.2997 114.0867 117.735 120.5039 116.2892 116.2766 117.6649 113.9052 116.6719 120.2956 116.2603 110.4805 109.0425 108.6364 109.438 111.3798 107.7949 110.3345 108.9777 108.7493 111.0795 109.7627 107.8707 110.8298 109.2261 108.8059 110.5915 109.7363 107.5741 110.9542 108.5561 109.248 109.8573 110.543 107.5977 110.8389 110.395 109.1506 110.3886 109.2143 106.7518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 11 11 11 2 2 2 10 10 10 15 15 16 16 19 19 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 15 16 17 18 19 20 21 22 12 23 24 12 23 24 13 25 26 13 25 26 17 18 17 18 21 22 21 22 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 -36.3744 32.2101 89.4591 158.0436 -164.1266 -95.5421 34.3787 -34.2184 -91.2334 -159.8304 162.5144 93.9174 -0.2845 179.2795 128.5689 -51.8671 -129.7012 49.8628 0.6384 -140.8697 139.3061 -1.9471 140.8334 -0.6958 1.9215 -139.2292 -124.8012 114.886 -2.346 55.6149 -64.6979 178.0701 124.9327 2.7203 -114.6297 -55.4718 -177.6841 64.9659 -149.7429 0.2941 0.0185 150.0555 -150.0118 0.0929 -0.2286 149.8761 -53.6566 -175.7438 67.0903 66.419 -55.6682 -172.8342 -174.4906 63.4222 -53.7438 53.4134 -67.399 175.5356 174.3798 53.5674 -63.4981 -66.4143 172.7733 55.7078 54.5778 177.2085 -65.7503 175.8639 -61.5054 55.5357 -65.6161 57.0146 174.0558 -54.5822 -177.2166 65.7081 65.4585 -57.1759 -174.2513 -175.9467 61.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.1551609999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:13.4,14.1/rA:32S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.941097 0.000000 3.105370 1.770262 0.000000 3.091818 1.765842 2.784875 0.000000 3.110540 1.749788 2.786670 2.808009 0.000000 3.357595 2.825777 1.495872 4.096215 3.809182 0.000000 3.974997 2.837471 1.497469 4.122010 3.125486 1.512097 0.000000 4.101145 2.855549 3.061476 1.496932 4.056781 4.295656 4.477784 0.000000 3.408128 2.829657 3.673346 1.494939 4.184289 4.723493 5.146726 1.512570 0.000000 3.343806 2.731410 4.141783 3.580101 1.499801 5.007849 4.480356 5.025593 4.766558 0.000000 4.438985 2.720022 3.301109 3.045868 1.501220 4.566618 3.577111 4.024009 4.538723 2.492394 0.000000 4.750677 4.073398 5.185943 4.936963 2.470463 5.968818 5.151484 6.317243 6.221748 1.539854 2.935366 0.000000 5.582352 4.066172 4.535074 4.563798 2.473337 5.597144 4.377837 5.548670 6.049848 2.942461 1.539736 2.514164 0.000000 5.759934 4.621095 5.514816 5.134100 2.914570 6.508991 5.452235 6.354542 6.531670 2.537948 2.531911 1.533533 1.533840 0.000000 2.890848 3.017898 2.279808 4.485586 4.007586 1.098509 2.281021 4.890767 5.001741 4.948593 5.051335 5.936398 6.019566 6.717107 0.000000 4.161112 3.687250 2.189165 4.669144 4.807126 1.096275 2.272826 4.527981 5.075730 6.049803 5.420134 7.035894 6.494076 7.501402 1.805435 0.000000 5.016389 3.703634 2.191761 4.709801 3.859638 2.271949 1.095825 4.825773 5.746267 5.285068 3.926952 5.809943 4.593562 5.862733 3.190703 2.620481 0.000000 4.026855 3.029838 2.275922 4.519947 2.782421 2.277442 1.096175 5.162321 5.678087 3.962238 3.376880 4.396240 3.868158 4.796228 2.639217 3.189543 1.806158 0.000000 5.106524 3.714582 3.874281 2.189851 4.607538 5.189980 5.169075 1.095940 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4.624347 3.704936 2.200653 4.913373 4.208092 2.273679 1.093842 5.677756 6.297164 5.055328 4.535027 5.004913 4.470081 5.314131 3.161735 2.623925 0.000000 3.035344 2.910238 2.246446 4.473873 3.710077 2.236162 1.098460 5.091758 5.575722 4.267511 4.620039 4.516753 4.857176 5.335673 2.495717 3.167624 1.862210 0.000000 4.686746 3.727431 4.080901 2.203207 4.965333 4.187483 5.339586 1.093914 2.276304 6.190100 5.262861 7.435486 6.669390 7.690983 3.966792 4.317089 6.134175 5.811521 0.000000 3.122787 2.941248 3.610866 2.249543 4.506961 3.505576 4.545655 1.098410 2.232213 5.494148 5.303237 6.785797 6.629231 7.400931 2.890752 4.019279 5.536042 4.704063 1.861996 0.000000 3.074463 2.913430 4.487074 2.247582 3.686963 5.110929 5.583990 2.236572 1.098286 4.254154 4.564117 5.773960 6.008949 6.419550 4.723809 5.835981 6.544197 5.532889 3.167511 2.496238 0.000000 4.652466 3.704753 4.911452 2.199909 4.195629 5.664005 6.291446 2.273941 1.093820 5.062077 4.477617 6.477132 6.022457 6.702703 5.514134 6.120798 7.103023 6.534989 2.623803 3.162102 1.861647 0.000000 4.147236 3.491528 4.849960 4.294568 2.118438 6.172104 5.562225 5.553971 4.537895 1.112620 2.803950 2.184934 3.391025 2.840105 6.343352 7.031671 6.089128 5.331455 6.427487 5.881166 4.206949 4.854873 0.000000 2.750528 2.802217 4.142238 4.185863 2.107410 5.201113 4.486161 5.234541 4.552740 1.104845 3.434554 2.203909 3.950331 3.516175 5.219407 6.199359 5.144244 3.978498 6.235320 5.230231 4.045654 5.228557 1.791637 0.000000 4.819880 2.756382 2.765098 2.781762 2.115904 4.206323 4.015383 4.231480 4.018868 3.433655 1.102234 3.948371 2.197584 3.512139 4.868984 4.555739 4.246842 4.591978 4.590481 4.893366 4.585568 4.245152 3.789474 4.218722 0.000000 5.190844 3.461902 4.187175 3.499036 2.120311 5.673016 5.330400 4.979206 4.198520 2.802859 1.112021 3.395635 2.188126 2.846244 6.160543 6.190361 5.639347 5.630136 5.481132 5.686603 4.529502 4.199069 2.641602 3.787052 1.789909 0.000000 5.190436 4.812184 5.614292 6.147807 3.432315 6.844393 5.736481 7.443903 6.715389 2.178351 3.961294 1.107459 3.514454 2.197552 7.159833 7.718634 5.956048 5.319867 8.333461 7.587839 6.369627 7.183337 2.482077 2.557844 4.992927 4.209594 0.000000 4.432941 3.859858 4.202425 5.417212 2.781699 5.339274 4.090088 6.687257 6.307547 2.173140 3.381424 1.107791 2.837259 2.186841 5.772137 6.171366 4.208531 3.731096 7.523371 6.746636 6.112910 6.932704 3.090838 2.490057 4.178115 4.079348 1.787323 0.000000 5.435298 3.833683 3.406281 4.803416 2.781724 4.747877 3.766439 6.213371 6.065586 3.378519 2.169062 2.837529 1.107437 2.187988 5.570678 5.180932 3.518393 4.153931 6.723504 6.577595 6.343011 6.484707 4.074796 4.180031 2.478339 3.090102 3.857608 2.676984 0.000000 6.567104 4.783262 4.656884 5.257189 3.436910 6.096950 5.365918 6.748079 6.348399 3.959362 2.178220 3.514321 1.107655 2.196935 6.899482 6.426636 5.176748 5.810892 7.139170 7.348325 6.732825 6.472348 4.204802 4.994819 2.552392 2.486959 4.363921 3.856510 1.787466 0.000000 6.593008 5.450867 5.603811 6.536882 3.916901 6.956694 5.800894 8.008561 7.470696 3.511017 3.511642 2.194383 2.194156 1.106579 7.617938 7.550644 5.612724 5.807992 8.664950 8.360814 7.493350 7.788799 3.850407 4.366311 4.360621 3.856534 2.553861 2.512317 2.514779 2.552428 0.000000 6.244685 5.033447 5.648524 5.793958 3.319445 7.123385 6.235817 7.277515 6.465315 2.829622 2.831958 2.181305 2.181987 1.110538 7.659929 7.766664 6.309805 6.254105 7.938965 7.762613 6.468921 6.610930 2.669543 3.854887 3.853546 2.677939 2.498689 3.097127 3.098494 2.499636 1.779385 0.000000 0.7514942 0.4055295 0.3795867 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 39686 LenC2= 7695 LenP2D= 24360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.30D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1256.02013520150 -1256.08638221330 -0.066247011804 -1256.31707860696 -0.230696393662 -1256.31275654292 0.004322064042 -1256.32532750483 -0.012570961911 -1256.32699851586 -0.001671011029 -1256.32702800998 -0.000029494121 -1256.32703681370 -0.000008803712 -1256.32681805034 0.000218763356 -1256.32681862545 -0.000000575114 -1256.32681855749 0.000000067967 -1256.32681870341 -0.000000145927 -1256.32681871123 -0.000000007812 -1256.32681871160 -0.000000000371 -1256.32681871161 -0.000000000015 -1256.32681871162 -0.000000000005 -1256.32681871 16 1.252082316861e+03 -5.428397437404e+03 1.685492719588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30355868e-01 -2.72041032e-01 1.14808944e+00 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 15 7 7 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 0.021071397 0.028399661 -0.060145879 -0.010483251 -0.011782853 0.031544373 -0.002582253 -0.001709475 0.006133344 0.000329768 -0.002146921 0.003137367 -0.007804041 -0.013969887 -0.000828113 0.012478427 0.007818509 0.004355214 -0.002016113 0.008087924 0.015212014 0.005228090 -0.013722904 0.010050903 0.003683703 -0.012759195 -0.008864110 -0.003390746 0.011979601 -0.005526846 -0.002965602 0.002765917 0.009335250 -0.001294579 0.003350066 -0.003418756 0.000063378 0.000289452 0.005383162 -0.007204624 0.001138288 0.001577061 -0.008622442 -0.004668891 -0.003045118 -0.001106152 -0.002314569 0.003388283 0.003432721 -0.001310228 0.001106048 0.000779583 -0.002648117 -0.009417085 -0.001954321 -0.002241644 -0.002279533 -0.001711215 0.008017614 -0.005203842 -0.001836695 0.008178090 0.005151217 -0.002318631 -0.001285323 0.002671823 0.002124385 -0.001314102 0.002872843 0.000737928 -0.006155629 0.007456069 -0.000680550 0.000461017 -0.005620559 0.002506561 0.002975685 -0.003155032 0.000156185 -0.001131319 -0.001854050 0.001533331 -0.000876895 0.000700394 0.001057455 0.000301459 -0.001127098 0.000370975 -0.002159165 0.000818702 -0.000844320 0.000412528 0.000420875 0.001261650 -0.001978695 -0.000828921 0.060145879 0.009454050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.35292985925 -1256.35294188444 -0.000012025190 -1256.35294135323 0.000000531214 -1256.35294208523 -0.000000731998 -1256.35294209884 -0.000000013608 -1256.35294210140 -0.000000002565 -1256.35294210139 0.000000000011 -1256.35294210143 -0.000000000036 -1256.35294210144 -0.000000000014 -1256.35294210 9 1.251606129505e+03 -5.402859977991e+03 1.672968736472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|32 H 1S|2S 0.74111 1.22726 0.97856 1.00948 1.06383 0.92992 1.80166 1.79989 1.79193 0.21174 0.21208 0.21316 0.72148 0.69780 0.59835 0.85874 0.82985 0.61653 0.74228 1.22725 0.95506 1.02614 1.00236 0.50338 1.82940 1.82992 1.82964 0.16621 0.16568 0.16472 0.54676 0.55962 0.56849 0.35039 0.41680 0.45056 1.15994 0.83020 0.87043 0.91534 0.94780 0.91984 1.00629 0.21442 0.14479 0.34157 1.15994 0.83020 0.87075 0.91590 0.92243 0.92775 1.02365 0.16156 0.23408 0.30399 1.15919 0.83123 0.79733 0.79369 0.91424 1.15793 1.00037 0.18798 0.41909 0.18758 1.17433 0.81432 0.75343 0.59534 0.82602 0.83142 0.97443 0.06701 0.11357 0.23510 1.17433 0.81432 0.75270 0.59868 0.87827 0.77472 0.97957 0.11431 0.06508 0.24199 1.17433 0.81432 0.75346 0.59608 0.79114 0.93343 0.90741 0.06277 0.20424 0.14780 1.17433 0.81432 0.75287 0.59867 0.85321 0.90949 0.86960 0.11616 0.18174 0.12114 1.17434 0.81425 0.73295 0.62546 0.86415 0.92007 0.84060 0.08353 0.18661 0.11363 1.17434 0.81424 0.73474 0.62147 0.89705 0.88020 0.84672 0.09884 0.12379 0.13420 1.17430 0.81426 0.72587 0.61136 0.87946 0.88558 0.89068 0.08853 0.15162 0.13386 1.17430 0.81424 0.72494 0.61941 0.87305 0.90166 0.88193 0.07918 0.16282 0.13793 1.17431 0.81429 0.72383 0.62027 0.88378 0.90175 0.86674 0.15803 0.17100 0.08604 0.50781 0.24135 0.51370 0.23789 0.51408 0.23834 0.50623 0.23233 0.51366 0.23819 0.50767 0.24102 0.50660 0.23209 0.51398 0.23717 0.51343 0.28441 0.50869 0.24014 0.51249 0.22533 0.51347 0.28107 0.51320 0.28823 0.51218 0.28645 0.51192 0.28043 0.51312 0.28937 0.51531 0.26744 0.51274 0.29933 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 32 S P N N 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 -0.303363 0.665317 -0.350630 -0.350254 -0.448623 -0.384965 -0.393953 -0.384979 -0.391506 -0.355596 -0.325589 -0.355518 -0.369459 -0.400019 0.250836 0.248411 0.247579 0.261443 0.248152 0.251309 0.261314 0.248849 0.202157 0.251170 0.262187 0.205459 0.198570 0.201366 0.207643 0.197512 0.217253 0.187927 0.00000 -3.28281639e-01 -3.43491660e-01 6.76561188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8344 -0.8731 1.7196 2.1014 -92.0443 -96.3864 -105.6811 -2.9790 5.5859 7.2205 5.9930 1.6508 -7.6439 -2.9790 5.5859 7.2205 -39.5134 -32.3557 81.6227 -14.0226 -18.0812 35.4203 -28.4020 -11.0500 26.3252 10.3674 -2639.7607 -1067.4641 -1021.6827 61.6348 116.8860 55.7210 -30.1442 105.7661 -33.8624 -625.4085 -618.1483 -345.4346 -14.6337 26.1472 25.7061 0 -1256.3529421 3.94E-9 1.745E-5 4.4556635,1.2273628,-5.6830263,-2.2147952,4.1529827,5.3682506 C01 [X(C9H18N3P1S1)] -0.3282816 -0.3434917 0.6765612 @ 0.000005497 0.000038539 -0.000033746 -0.000016972 -0.000057457 0.000020665 -0.000001153 -0.000046276 0.000039914 0.000026786 0.000030463 -0.000053376 0.000015739 -0.000004951 -0.000000574 0.000013784 0.000020071 -0.000026409 -0.000003556 0.000035224 -0.000016743 -0.000048582 0.000014811 -0.000027462 -0.000002850 0.000031905 0.000028392 -0.000013716 0.000004526 0.000001680 -0.000004088 0.000000176 0.000004987 -0.000004978 -0.000012090 0.000012215 0.000003395 -0.000008515 0.000003814 0.000000020 -0.000005941 0.000013927 0.000000240 0.000004588 -0.000005894 -0.000001360 -0.000004762 -0.000004097 0.000006587 -0.000010373 0.000009293 -0.000006531 -0.000001308 0.000003274 0.000020249 0.000005571 -0.000024510 0.000017045 0.000006900 -0.000006969 -0.000002631 -0.000000647 -0.000016632 0.000000464 0.000005602 -0.000021804 -0.000004199 0.000001994 0.000008577 -0.000012338 0.000007475 0.000005150 0.000008836 -0.000006165 0.000000769 0.000005219 -0.000003286 0.000000382 -0.000010643 -0.000000077 0.000014972 -0.000006302 -0.000002968 0.000013661 0.000005296 -0.000008671 0.000012154 0.000012174 -0.000013624 0.000011614 0.000000403 -0.000012102 0.000018428 -0.000001836 -0.000008630 0.000014350 213.1551609999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:13.4,14.1/rA:32S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000246716 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18N3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.1551609999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:13.4,14.1/rA:32S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22450.inp" -scrdir="/scratch/" chk=000246716-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 000246716 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 32 31 14 14 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 31.9720718 30.9737634 14.0030740 14.0030740 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 0 1 2 2 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 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 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| 0.000332 0.000092 0.077675 0.030511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.075417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.9321151827 192 432 192 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 213.1551609999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:13.4,14.1/rA:32S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.103326 0.000000 3.331586 1.802722 0.000000 3.337071 1.802672 2.715893 0.000000 3.231371 1.718791 2.769763 2.773388 0.000000 3.643185 2.849350 1.517242 3.542048 4.174239 0.000000 3.588786 2.831858 1.515774 4.118026 3.665432 1.516781 0.000000 3.638561 2.849865 3.563395 1.517426 4.173233 3.799847 4.781001 0.000000 3.612514 2.833102 4.125463 1.516252 3.652926 4.780154 5.409239 1.516746 0.000000 3.487612 2.815005 4.003298 4.014958 1.475909 5.289078 4.543470 5.289575 4.543581 0.000000 4.632199 2.786245 3.220787 3.206855 1.482915 4.733885 4.274747 4.722597 4.229628 2.506752 0.000000 4.619876 3.912618 4.581466 5.249316 2.483197 5.872217 4.796364 6.597046 5.984664 1.546271 2.964218 0.000000 5.549035 3.891141 3.904104 4.649055 2.486159 5.369217 4.538755 6.143447 5.744985 2.962003 1.545633 2.549138 0.000000 5.745630 4.531393 4.909809 5.535350 2.909103 6.335025 5.319564 7.012875 6.400347 2.547588 2.548831 1.548150 1.547985 0.000000 3.139877 2.940607 2.249521 3.575164 4.511685 1.098465 2.232423 3.477324 4.535651 5.504727 5.309412 6.270039 6.096685 6.926891 0.000000 4.696190 3.727517 2.203499 4.062568 4.960222 1.093932 2.276707 4.203161 5.343626 6.182974 5.265128 6.700670 5.849735 6.979390 1.861579 0.000000 4.624347 3.704936 2.200653 4.913372 4.208092 2.273679 1.093841 5.677756 6.297165 5.055327 4.535027 5.004912 4.470081 5.314131 3.161735 2.623925 0.000000 3.035344 2.910239 2.246445 4.473873 3.710076 2.236161 1.098459 5.091758 5.575722 4.267511 4.620039 4.516753 4.857176 5.335673 2.495717 3.167623 1.862209 0.000000 4.686747 3.727431 4.080901 2.203208 4.965334 4.187483 5.339586 1.093914 2.276305 6.190100 5.262861 7.435486 6.669391 7.690982 3.966792 4.317089 6.134174 5.811520 0.000000 3.122788 2.941248 3.610866 2.249543 4.506961 3.505576 4.545656 1.098409 2.232213 5.494148 5.303236 6.785797 6.629231 7.400930 2.890752 4.019279 5.536042 4.704063 1.861995 0.000000 3.074463 2.913430 4.487074 2.247583 3.686963 5.110930 5.583991 2.236573 1.098286 4.254154 4.564117 5.773960 6.008949 6.419550 4.723809 5.835981 6.544197 5.532890 3.167512 2.496238 0.000000 4.652467 3.704753 4.911452 2.199909 4.195629 5.664005 6.291446 2.273941 1.093820 5.062076 4.477616 6.477132 6.022457 6.702703 5.514134 6.120797 7.103022 6.534989 2.623803 3.162102 1.861647 0.000000 4.147236 3.491527 4.849960 4.294567 2.118438 6.172104 5.562226 5.553971 4.537894 1.112620 2.803949 2.184935 3.391026 2.840105 6.343353 7.031671 6.089128 5.331455 6.427488 5.881165 4.206949 4.854873 0.000000 2.750529 2.802217 4.142238 4.185863 2.107410 5.201113 4.486162 5.234541 4.552741 1.104845 3.434554 2.203909 3.950331 3.516175 5.219408 6.199359 5.144244 3.978499 6.235321 5.230232 4.045654 5.228558 1.791637 0.000000 4.819881 2.756383 2.765098 2.781762 2.115905 4.206324 4.015383 4.231481 4.018868 3.433655 1.102234 3.948371 2.197585 3.512139 4.868985 4.555739 4.246842 4.591978 4.590482 4.893366 4.585569 4.245153 3.789474 4.218722 0.000000 5.190845 3.461902 4.187176 3.499035 2.120312 5.673016 5.330400 4.979206 4.198520 2.802859 1.112021 3.395636 2.188127 2.846244 6.160544 6.190361 5.639347 5.630136 5.481132 5.686602 4.529502 4.199068 2.641602 3.787053 1.789909 0.000000 5.190436 4.812184 5.614293 6.147807 3.432315 6.844393 5.736481 7.443903 6.715389 2.178352 3.961294 1.107459 3.514454 2.197552 7.159833 7.718634 5.956048 5.319868 8.333461 7.587840 6.369627 7.183337 2.482078 2.557844 4.992927 4.209595 0.000000 4.432940 3.859857 4.202424 5.417211 2.781698 5.339274 4.090087 6.687258 6.307547 2.173140 3.381424 1.107791 2.837258 2.186841 5.772137 6.171366 4.208531 3.731096 7.523371 6.746636 6.112910 6.932704 3.090839 2.490057 4.178115 4.079348 1.787324 0.000000 5.435298 3.833683 3.406280 4.803416 2.781725 4.747877 3.766439 6.213371 6.065586 3.378519 2.169063 2.837529 1.107437 2.187989 5.570678 5.180932 3.518393 4.153930 6.723504 6.577595 6.343012 6.484707 4.074797 4.180031 2.478339 3.090102 3.857608 2.676984 0.000000 6.567104 4.783262 4.656885 5.257189 3.436911 6.096950 5.365918 6.748080 6.348399 3.959362 2.178221 3.514320 1.107655 2.196934 6.899482 6.426636 5.176748 5.810892 7.139170 7.348325 6.732825 6.472348 4.204802 4.994819 2.552392 2.486959 4.363920 3.856510 1.787466 0.000000 6.593008 5.450867 5.603811 6.536882 3.916901 6.956694 5.800894 8.008561 7.470697 3.511017 3.511643 2.194383 2.194155 1.106579 7.617938 7.550644 5.612724 5.807992 8.664950 8.360814 7.493350 7.788799 3.850408 4.366311 4.360621 3.856534 2.553861 2.512317 2.514780 2.552427 0.000000 6.244685 5.033447 5.648525 5.793958 3.319445 7.123384 6.235817 7.277515 6.465314 2.829622 2.831958 2.181305 2.181987 1.110538 7.659929 7.766663 6.309805 6.254106 7.938965 7.762613 6.468921 6.610930 2.669544 3.854888 3.853545 2.677940 2.498689 3.097127 3.098494 2.499636 1.779386 0.000000 C9H18N3PS 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 0 213.1551609999999 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(11,12)/CRV:13.4,14.1/rA:32S1P4NNNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4s8;s5;s5;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7514941 0.4055295 0.3795867 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= 8256 NPrTT= 39686 LenC2= 7695 LenP2D= 24360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.30D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1256.04295991436 -1256.09539995139 -0.052440037031 -1256.33833518407 -0.242935232680 -1256.33568726963 0.002647914438 -1256.35000361114 -0.014316341508 -1256.35291429634 -0.002910685193 -1256.35297157246 -0.000057276122 -1256.35299287574 -0.000021303282 -1256.35299533456 -0.000002458817 -1256.35297385379 0.000021480765 -1256.35297430109 -0.000000447299 -1256.35297422812 0.000000072967 -1256.35297433030 -0.000000102173 -1256.35297433236 -0.000000002064 -1256.35297433270 -0.000000000338 -1256.35297433278 -0.000000000079 -1256.35297433279 -0.000000000012 -1256.35297433274 0.000000000052 -1256.35297433 18 1.251606230668e+03 -5.402860389229e+03 1.672969069046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256499. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.14D-15 1.01D-09 XBig12= 2.54D+02 6.72D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.14D-15 1.01D-09 XBig12= 7.35D+01 1.58D+00. 96 vectors produced by pass 2 Test12= 8.14D-15 1.01D-09 XBig12= 4.33D-01 8.37D-02. 96 vectors produced by pass 3 Test12= 8.14D-15 1.01D-09 XBig12= 1.45D-04 1.21D-03. 54 vectors produced by pass 4 Test12= 8.14D-15 1.01D-09 XBig12= 8.56D-09 7.88D-06. 6 vectors produced by pass 5 Test12= 8.14D-15 1.01D-09 XBig12= 5.55D-13 1.90D-07. 1 vectors produced by pass 6 Test12= 8.14D-15 1.01D-09 XBig12= 2.52D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.419 0.282 146.388 -0.634 -0.170 147.383 264.311 -5.667 244.114 -21.263 2.733 314.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1900.300S 2018-01-29T14:00:59.000+01:00 -88.03679 -76.46249 -14.01865 -14.01863 -14.00890 -9.93811 -9.93805 -9.93669 -9.93667 -9.92314 -9.92288 -9.89206 -9.89083 -9.89053 -7.63719 -6.43411 -5.66314 -5.65003 -5.64998 -4.65082 -4.65002 -4.64925 -0.89701 -0.87975 -0.84261 -0.72272 -0.68356 -0.67816 -0.60883 -0.58884 -0.57766 -0.56422 -0.56209 -0.56018 -0.51595 -0.48890 -0.46763 -0.46283 -0.43739 -0.42562 -0.41148 -0.40294 -0.38656 -0.37218 -0.36576 -0.34907 -0.34335 -0.34039 -0.33811 -0.32639 -0.31751 -0.30902 -0.30247 -0.29288 -0.28646 -0.27712 -0.27621 -0.22731 -0.22068 -0.19287 -0.19246 -0.18394 -0.03387 0.01174 0.01563 0.02753 0.04587 0.06233 0.08118 0.08377 0.09218 0.09697 0.10721 0.11003 0.11100 0.11587 0.12496 0.12891 0.13255 0.14021 0.15449 0.16823 0.17914 0.18174 0.18772 0.18967 0.19699 0.19892 0.20334 0.20863 0.21416 0.21972 0.22653 0.22894 0.24167 0.25252 0.25627 0.27338 0.27605 0.28210 0.28319 0.28761 0.29473 0.30382 0.32308 0.32899 0.33502 0.34872 0.35486 0.35639 0.36414 0.37610 0.38534 0.40078 0.40563 0.41678 0.42546 0.44410 0.45056 0.47586 0.49349 0.50426 0.51104 0.52296 0.53353 0.54890 0.56807 0.58747 0.61751 0.62401 0.62901 0.64889 0.66755 0.69008 0.76731 0.77007 0.79409 0.83778 0.84556 0.86360 0.88239 0.88758 0.89742 0.91214 0.94549 0.96683 0.98450 1.00726 1.02295 1.02746 1.03871 1.07281 1.09466 1.10649 1.11401 1.12899 1.13879 1.15839 1.16604 1.19458 1.21585 1.23436 1.24274 1.25621 1.26760 1.31331 1.35573 1.37785 1.44520 1.47670 4.72937 4.75421 4.80157 5.18432 5.19443 5.23750 6.32221 7.34167 22.43897 22.45239 22.47321 22.57609 22.58514 22.59093 22.60689 22.66909 22.67289 31.46049 31.47278 31.52226 166.69997 191.54307 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 32 S P N N 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 -0.303007 0.664577 -0.350552 -0.350085 -0.448689 -0.385058 -0.393671 -0.385005 -0.391513 -0.355159 -0.325632 -0.355484 -0.369195 -0.400341 0.250849 0.248435 0.247547 0.261367 0.248132 0.251328 0.261274 0.248886 0.202091 0.251093 0.262169 0.205431 0.198564 0.201329 0.207547 0.197484 0.217303 0.187984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P N N N C C C C C C C C C -0.303007 0.664577 -0.350552 -0.350085 -0.448689 0.114225 0.115242 0.114455 0.118647 0.098025 0.141968 0.044409 0.035837 0.004946 0.00000 3.30954431e-01 2.67859573e-03 -7.56846676e-01 1.71418956e+02 2.81880366e-01 1.46388283e+02 -6.34134084e-01 -1.70351264e-01 1.47382698e+02 -23.2029 -16.3584 -3.7299 0.0012 0.0016 0.0027 13.7451 34.7835 45.0947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.1828 31.9653 44.5216 64.3131 111.3314 120.6505 136.4303 152.4799 164.2838 217.5540 236.5515 279.0265 299.5846 343.0379 348.5683 356.8848 381.2562 396.0090 439.6269 457.5567 533.8441 571.8577 608.2107 680.0215 790.8042 801.5017 802.6321 804.5513 811.5992 825.0207 843.0595 879.8458 893.8836 897.6615 945.2322 950.2589 990.6058 998.9896 1021.2843 1054.7391 1068.1023 1077.7672 1082.1591 1113.1282 1116.4056 1120.2589 1125.1427 1125.6715 1148.2738 1152.1907 1153.7231 1156.8746 1220.6013 1231.0599 1237.5918 1252.9592 1275.4094 1323.7085 1331.3289 1334.6609 1345.2253 1353.0812 1373.2483 1439.2734 1442.9846 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