Gaussian 09 GINC-KIMIK2026 CBGUSER 000257301 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,13,10,8,9,14,11,12,16,7,6,4,5,3,1,2/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s10;s3s9;s13;s4s5s6;s15;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15184.inp" -scrdir="/scratch/" chk=000257301.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 000257301 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 17 17 17 11 12 14 34 11 16 30 12 16 16 35 36 8 9 11 12 10 18 19 14 20 21 13 22 23 15 24 25 26 27 17 28 29 31 32 33 1.2099 1.2044 1.4324 0.977 1.4354 1.4249 1.0257 1.4157 1.3231 1.3966 1.0192 1.0083 1.5456 1.542 1.5268 1.5642 1.5337 1.1095 1.112 1.5337 1.1081 1.1167 1.5349 1.1066 1.1096 1.5353 1.1078 1.1072 1.1071 1.1067 1.5268 1.1074 1.1081 1.0963 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 14 11 11 16 12 16 16 35 8 8 8 9 9 11 7 7 7 10 10 18 7 7 7 14 14 20 8 8 8 13 13 22 1 1 4 2 2 5 10 10 10 15 15 24 3 3 3 9 9 26 13 13 13 17 17 28 4 4 5 15 15 15 31 31 32 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 34 16 30 30 16 35 36 36 9 11 12 11 12 12 10 18 19 18 19 19 14 20 21 20 21 21 13 22 23 22 23 23 4 7 7 5 7 7 15 24 25 24 25 25 9 26 27 26 27 27 17 28 29 28 29 29 5 6 6 31 32 33 32 33 33 110.7843 121.5039 117.0789 121.2426 122.7868 116.3917 119.9584 114.793 112.1107 107.7355 107.2366 108.4405 106.0222 115.3899 113.2862 109.4694 108.3474 109.7694 109.7109 105.9899 114.6326 109.9431 108.8392 109.7157 108.6149 104.6023 110.8017 110.5268 110.247 109.6009 109.4156 106.1367 115.9946 126.1049 117.8984 120.5673 120.7091 118.7155 111.373 109.9702 110.1268 109.6568 109.7691 105.7932 109.3886 109.8065 102.5777 112.6295 112.2957 109.6671 111.5888 109.9627 109.8487 109.6931 109.6565 105.9333 123.3942 116.7661 119.7626 111.6281 111.1884 111.7075 107.3205 107.3541 107.4045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 34 34 34 16 16 30 30 11 11 30 30 16 16 12 12 35 35 36 36 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 13 13 13 28 28 28 29 29 29 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 11 11 11 11 16 16 16 16 12 12 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 9 26 27 1 7 1 7 5 6 5 6 2 7 4 6 4 5 4 5 10 18 19 10 18 19 10 18 19 14 20 21 14 20 21 14 20 21 1 4 1 4 1 4 2 5 2 5 2 5 13 22 23 13 22 23 13 22 23 3 26 27 3 26 27 3 26 27 15 24 25 15 24 25 15 24 25 17 28 29 17 28 29 17 28 29 31 32 33 31 32 33 31 32 33 69.6343 -54.4423 -170.9852 178.2952 -2.199 3.0402 -177.454 1.3418 -175.4511 176.3999 -0.393 -175.249 5.7811 -3.2596 173.4417 -174.8297 8.2547 -29.105 153.9793 -174.8605 62.2711 -52.8835 65.9039 -56.9645 -172.119 -58.8857 178.2459 63.0914 -53.5834 -177.7205 68.2522 65.2372 -58.8999 -172.9272 -170.2908 65.5721 -48.4552 64.2245 -115.2258 -57.3234 123.2264 -176.0292 4.5205 -65.2003 113.7681 54.7413 -126.2903 174.7799 -6.2517 -178.1079 -56.4108 60.6171 -55.4056 66.2915 -176.6805 60.6796 -177.6233 -60.5954 -175.0656 -52.6615 71.7422 -50.8079 71.5962 -164.0 62.9766 -174.6193 -50.2156 -179.2908 -57.5183 58.6866 58.4702 -179.7572 -63.5524 -57.527 64.2456 -179.5496 -179.9464 -57.9879 58.2204 58.0995 -179.942 -63.7337 -57.7171 64.2415 -179.5502 -60.1035 -179.9173 60.1086 177.7826 57.9688 -62.0053 61.8407 -57.9732 -177.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8920 LenP2D= 28964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.65D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00256 0.00298 0.00303 0.00314 0.00405 0.00412 0.00508 0.00533 0.00907 0.01210 0.01338 0.01776 0.01880 0.02005 0.03127 0.03444 0.03447 0.03491 0.03581 0.03904 0.04137 0.04392 0.04722 0.04781 0.04815 0.04822 0.04839 0.05067 0.05487 0.05562 0.05740 0.06449 0.07785 0.08161 0.08382 0.08393 0.08538 0.09151 0.11596 0.11933 0.12242 0.12252 0.12340 0.12503 0.13727 0.14905 0.15645 0.15885 0.15999 0.16002 0.16014 0.16182 0.16482 0.17048 0.20527 0.21887 0.21916 0.22099 0.22249 0.22643 0.23898 0.24030 0.24724 0.24838 0.26349 0.27588 0.27645 0.28876 0.29005 0.29179 0.29223 0.29705 0.30140 0.31875 0.32273 0.32416 0.32718 0.32803 0.32811 0.32834 0.32875 0.32907 0.32944 0.33006 0.33073 0.34105 0.34131 0.34448 0.34520 0.37230 0.40067 0.42158 0.43461 0.43580 0.44999 0.46505 0.49488 0.51939 0.60479 0.83204 1.00273 RFO step: Lambda=-6.34479316D-09. 1 2 0.00133575 0.00000083 0.00000097 0.00000089 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 R35 R36 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 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.37998 2.37895 2.78461 1.87266 2.67093 2.66036 1.93731 2.66296 2.50332 2.59733 1.92491 1.92188 2.93695 2.99519 2.89800 2.96275 2.91936 2.08869 2.08952 2.91616 2.09905 2.08989 2.92018 2.09689 2.09232 2.92068 2.09754 2.09803 2.09397 2.07945 2.91775 2.09652 2.09563 2.09081 2.08940 2.09106 1.90350 2.14106 2.01622 2.12129 2.08610 2.03202 2.15855 2.09219 1.93597 1.92032 1.93244 1.87722 1.81697 1.97798 1.99561 1.89465 1.87382 1.89931 1.90821 1.88963 2.01673 1.90681 1.86676 1.90329 1.89706 1.86742 1.95446 1.91537 1.91295 1.89840 1.90450 1.87644 2.08085 2.18101 2.02062 2.11318 2.08795 2.07883 1.97360 1.90676 1.90999 1.90587 1.90623 1.85782 1.92646 1.94026 1.81402 1.94739 1.93965 1.89160 1.97093 1.90498 1.90414 1.91168 1.91275 1.85579 2.17533 2.02832 2.07944 1.93659 1.94679 1.93688 1.88120 1.87813 1.88148 1.13260 -1.03807 -3.06947 -3.03806 0.14181 0.00189 -3.10142 0.07621 -3.07988 -2.95774 0.16935 2.96076 -0.26729 -0.00880 -3.13550 -3.09824 0.02969 0.07481 -3.08044 -3.06469 1.09454 -0.94456 1.14353 -0.98042 -3.01953 -1.05652 3.10271 1.06361 -0.98335 -3.13672 1.13098 1.11740 -1.03597 -3.05146 -3.06237 1.06744 -0.94805 0.63088 -2.55148 -1.47973 1.62109 2.80492 -0.37744 -0.60536 2.62142 1.47606 -1.58035 -2.77281 0.45396 -3.13184 -1.02173 1.03519 -1.01045 1.09966 -3.12661 1.05025 -3.12283 -1.06591 3.13774 -0.97887 1.13458 -0.99022 1.17635 -2.99338 1.03984 -3.07677 -0.96332 -3.13845 -1.01211 1.01561 1.02483 -3.13201 -1.10430 -1.01742 1.10892 3.13664 -3.14052 -1.00983 1.01120 1.01582 -3.13667 -1.11564 -1.00929 1.12141 -3.14075 -1.04544 3.14004 1.04178 3.11082 1.01312 -1.08514 1.08118 -1.01652 -3.11478 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 -0.00001 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 0.00000 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 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0.00025 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00041 0.00042 0.00041 -0.00015 -0.00024 0.00014 0.00005 -0.00054 -0.00028 -0.00085 -0.00058 0.00089 0.00112 0.00006 -0.00021 -0.00031 -0.00006 -0.00057 -0.00032 0.00011 0.00011 0.00009 0.00010 0.00009 0.00008 0.00002 0.00001 0.00000 0.00030 0.00026 0.00029 0.00023 0.00019 0.00022 0.00046 0.00042 0.00045 0.00129 0.00138 0.00133 0.00142 0.00120 0.00129 -0.00160 -0.00183 -0.00169 -0.00192 -0.00153 -0.00176 0.00006 0.00008 0.00002 0.00005 0.00007 0.00002 0.00008 0.00010 0.00005 -0.00028 -0.00029 -0.00029 -0.00026 -0.00028 -0.00027 -0.00021 -0.00022 -0.00022 0.00007 0.00006 0.00005 0.00003 0.00002 0.00001 0.00007 0.00007 0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 2.37996 2.37899 2.78463 1.87266 2.67095 2.66026 1.93731 2.66291 2.50334 2.59733 1.92491 1.92188 2.93704 2.99521 2.89797 2.96282 2.91937 2.08869 2.08951 2.91615 2.09905 2.08988 2.92016 2.09691 2.09233 2.92068 2.09754 2.09803 2.09396 2.07945 2.91775 2.09652 2.09564 2.09082 2.08940 2.09106 1.90349 2.14114 2.01618 2.12128 2.08612 2.03200 2.15858 2.09219 1.93594 1.92024 1.93232 1.87728 1.81696 1.97816 1.99557 1.89465 1.87383 1.89934 1.90821 1.88964 2.01679 1.90679 1.86666 1.90330 1.89708 1.86746 1.95450 1.91539 1.91292 1.89839 1.90452 1.87640 2.08077 2.18100 2.02072 2.11314 2.08776 2.07908 1.97361 1.90675 1.90999 1.90587 1.90624 1.85781 1.92641 1.94027 1.81404 1.94740 1.93966 1.89160 1.97093 1.90498 1.90414 1.91167 1.91275 1.85579 2.17538 2.02834 2.07937 1.93659 1.94679 1.93688 1.88120 1.87813 1.88148 1.13301 -1.03765 -3.06907 -3.03821 0.14157 0.00203 -3.10137 0.07567 -3.08016 -2.95859 0.16877 2.96165 -0.26617 -0.00874 -3.13571 -3.09855 0.02964 0.07424 -3.08077 -3.06458 1.09465 -0.94448 1.14363 -0.98033 -3.01945 -1.05650 3.10272 1.06360 -0.98305 -3.13646 1.13126 1.11763 -1.03578 -3.05124 -3.06192 1.06786 -0.94760 0.63217 -2.55009 -1.47841 1.62251 2.80612 -0.37615 -0.60696 2.61959 1.47437 -1.58226 -2.77434 0.45220 -3.13178 -1.02165 1.03521 -1.01040 1.09973 -3.12660 1.05033 -3.12272 -1.06587 3.13746 -0.97917 1.13429 -0.99049 1.17608 -2.99365 1.03963 -3.07699 -0.96353 -3.13838 -1.01204 1.01565 1.02486 -3.13199 -1.10429 -1.01735 1.10899 3.13669 -3.14055 -1.00986 1.01118 1.01580 -3.13669 -1.11566 -1.00930 1.12139 -3.14076 -1.04543 3.14005 1.04179 3.11083 1.01313 -1.08513 1.08119 -1.01651 -3.11477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006320 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.576247e-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 R35 R36 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 17 17 17 11 12 14 34 11 16 30 12 16 16 35 36 8 9 11 12 10 18 19 14 20 21 13 22 23 15 24 25 26 27 17 28 29 31 32 33 1.2594 1.2589 1.4736 0.991 1.4134 1.4078 1.0252 1.4092 1.3247 1.3744 1.0186 1.017 1.5542 1.585 1.5336 1.5678 1.5449 1.1053 1.1057 1.5432 1.1108 1.1059 1.5453 1.1096 1.1072 1.5456 1.11 1.1102 1.1081 1.1004 1.544 1.1094 1.109 1.1064 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 14 11 11 16 12 16 16 35 8 8 8 9 9 11 7 7 7 10 10 18 7 7 7 14 14 20 8 8 8 13 13 22 1 1 4 2 2 5 10 10 10 15 15 24 3 3 3 9 9 26 13 13 13 17 17 28 4 4 5 15 15 15 31 31 32 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 34 16 30 30 16 35 36 36 9 11 12 11 12 12 10 18 19 18 19 19 14 20 21 20 21 21 13 22 23 22 23 23 4 7 7 5 7 7 15 24 25 24 25 25 9 26 27 26 27 27 17 28 29 28 29 29 5 6 6 31 32 33 32 33 33 109.0626 122.674 115.5209 121.5412 119.5249 116.4264 123.6757 119.8736 110.9227 110.026 110.7209 107.557 104.1045 113.3299 114.34 108.5554 107.3622 108.8226 109.3322 108.2676 115.55 109.2524 106.9575 109.0505 108.6935 106.9955 111.9823 109.7426 109.6041 108.7705 109.1197 107.5121 119.2241 124.9626 115.7731 121.0764 119.6308 119.1084 113.0788 109.249 109.4344 109.1985 109.2188 106.445 110.3778 111.1688 103.9356 111.5771 111.134 108.3806 112.9259 109.1472 109.0991 109.531 109.5925 106.329 124.6372 116.2143 119.1434 110.9585 111.5431 110.9751 107.7846 107.6088 107.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 34 34 34 16 16 30 30 11 11 30 30 16 16 12 12 35 35 36 36 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 13 13 13 28 28 28 29 29 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 14 14 14 11 11 11 11 16 16 16 16 12 12 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 9 26 27 1 7 1 7 5 6 5 6 2 7 4 6 4 5 4 5 10 18 19 10 18 19 10 18 19 14 20 21 14 20 21 14 20 21 1 4 1 4 1 4 2 5 2 5 2 5 13 22 23 13 22 23 13 22 23 3 26 27 3 26 27 3 26 27 15 24 25 15 24 25 15 24 25 17 28 29 17 28 29 17 28 29 31 32 33 31 32 33 31 32 64.893 -59.4772 -175.8679 -174.0683 8.125 0.1083 -177.6984 4.3667 -176.4642 -169.4659 9.7033 169.6392 -15.3143 -0.5042 -179.6507 -177.5161 1.7012 4.2864 -176.4963 -175.594 62.7126 -54.1195 65.5193 -56.1742 -173.0063 -60.5343 177.7723 60.9402 -56.3417 -179.7207 64.8002 64.0225 -59.3565 -174.8356 -175.4611 61.1599 -54.3192 36.1468 -146.1889 -84.7824 92.8819 160.71 -21.6257 -34.6846 150.1961 84.5721 -90.5472 -158.8706 26.0102 -179.4412 -58.5407 59.3117 -57.8945 63.006 -179.1416 60.1747 -178.9247 -61.0723 179.7793 -56.0852 65.0065 -56.7355 67.4 -171.5083 59.5787 -176.2858 -55.1941 -179.8199 -57.9894 58.1899 58.7184 -179.4511 -63.2718 -58.2939 63.5367 179.716 -179.9386 -57.8591 57.9376 58.2025 -179.718 -63.9213 -57.8278 64.2518 -179.9515 -59.8995 179.9112 59.6898 178.2367 58.0474 -62.174 61.9469 -58.2424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,13,10,8,9,14,11,12,16,7,6,4,5,3,1,2/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s10;s3s9;s13;s4s5s6;s15;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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AuxInfo=1/0/N:17,15,13,10,8,9,14,11,12,16,7,6,4,5,3,1,2/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s10;s3s9;s13;s4s5s6;s15;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811210 0.000000 4.608734 5.458383 0.000000 2.306950 4.068093 5.251906 0.000000 4.176182 2.324215 5.648785 2.420059 0.000000 4.668044 4.646523 6.774015 2.362299 2.327510 0.000000 2.480225 2.448365 3.925608 2.496880 2.567753 4.219005 0.000000 2.921217 2.864037 4.462451 3.744970 3.820071 5.585603 1.554167 0.000000 3.246010 3.143307 2.477162 3.315734 3.298844 4.808915 1.584985 2.585916 0.000000 3.411831 3.275996 5.984342 4.104400 4.165513 5.794493 2.604064 1.544860 3.991091 0.000000 1.259430 3.725760 4.427533 1.413397 2.926755 3.685319 1.533558 2.529745 2.516033 3.123027 0.000000 3.770292 1.258887 4.952406 2.820144 1.409176 3.621667 1.567820 2.568609 2.486236 3.104716 2.591181 0.000000 4.535362 4.432344 6.808610 5.594192 5.664141 7.331656 3.969294 2.561584 5.144540 1.545292 4.515339 4.522571 0.000000 3.253341 4.546943 1.473553 4.139646 4.738061 5.956232 2.646386 3.110715 1.543166 4.590445 3.107103 3.924521 5.473811 0.000000 5.517274 5.375860 8.303161 6.401975 6.457147 7.944220 5.182128 3.949346 6.514324 2.578586 5.525308 5.501375 1.545555 6.931528 0.000000 3.602500 3.505738 5.743627 1.407802 1.324698 1.374446 2.852732 4.216868 3.590350 4.523060 2.475480 2.362300 6.068243 4.787819 6.811634 0.000000 6.780452 6.665967 9.276932 7.876885 7.940061 9.481825 6.514430 5.136753 7.718148 3.957788 6.911763 6.906291 2.575240 7.970101 1.544007 8.329445 0.000000 2.641234 3.921293 4.144428 4.105754 4.673687 6.201996 2.174943 1.105287 2.824477 2.170270 2.720866 3.517624 2.775651 2.758093 4.221018 4.856775 5.236293 0.000000 3.956668 2.613718 4.448155 4.589739 4.169246 6.196148 2.159559 1.105725 2.734464 2.177199 3.465973 2.776456 2.802067 3.319635 4.240245 4.832067 5.263470 1.791777 0.000000 3.590276 3.524126 2.696325 3.073404 3.036110 4.186448 2.215175 3.540186 1.110769 4.806130 2.738818 2.705136 6.088398 2.175808 7.377260 3.164874 8.659477 3.824427 3.755628 0.000000 4.236668 2.807314 2.711394 4.210664 3.593327 5.421789 2.181222 2.825395 1.105922 4.233880 3.457632 2.607110 5.243881 2.167576 6.643449 4.218560 7.765609 3.224488 2.522495 1.781852 0.000000 2.850398 3.951810 6.294947 3.649558 4.245966 5.459116 2.847292 2.185401 4.329145 1.109628 2.776211 3.470398 2.173179 4.836663 2.804498 4.284662 4.240817 2.524857 3.095645 5.010213 4.811405 0.000000 4.107837 2.679178 6.503627 4.211023 3.714289 5.483970 2.850122 2.181810 4.282294 1.107207 3.526038 2.741885 2.175927 5.181568 2.805669 4.286774 4.244277 3.087210 2.516556 4.974851 4.381112 1.787893 0.000000 5.259730 4.291395 6.789470 6.201851 5.923345 7.825075 4.247340 2.785033 5.220486 2.179656 5.103181 4.658282 1.109973 5.585854 2.179232 6.526744 2.803629 3.097675 2.567651 6.219676 5.087093 3.090115 2.527055 0.000000 4.354771 5.177904 6.592385 5.836425 6.267826 7.806410 4.245905 2.789639 5.259593 2.182249 4.619650 5.118516 1.110231 5.270688 2.179688 6.524345 2.801100 2.543753 3.136771 6.248161 5.461167 2.524153 3.093119 1.778308 0.000000 2.585608 5.143533 2.139737 3.780242 4.945533 5.786228 2.898570 3.430758 2.206101 4.732157 2.774645 4.313958 5.656290 1.108080 7.023831 4.699140 8.094429 2.907893 3.938015 2.585270 3.102768 4.724604 5.424838 5.968172 5.344416 0.000000 3.580566 4.703833 2.040403 4.823712 5.327258 6.758762 2.956502 2.836305 2.194706 4.306760 3.596579 4.289462 4.906262 1.100397 6.418659 5.502057 7.301401 2.270742 2.888872 3.096585 2.487479 4.684231 5.010218 4.921176 4.592931 1.791003 0.000000 5.188094 5.802817 8.530245 6.112685 6.497996 7.691267 5.303527 4.239528 6.723363 2.803625 5.332412 5.706425 2.178163 7.097424 1.109428 6.645167 2.181773 4.416533 4.775755 7.506862 7.021895 2.571897 3.128191 3.093145 2.533387 7.019879 6.680444 0.000000 5.968543 5.031184 8.682956 6.465142 6.170341 7.714260 5.306307 4.237043 6.693711 2.803302 5.757976 5.300752 2.177192 7.334156 1.108962 6.651151 2.182220 4.756403 4.423171 7.484589 6.735989 3.131035 2.574009 2.529739 3.092711 7.505232 6.909154 1.775511 0.000000 2.476094 5.076554 5.828548 1.025180 3.331318 2.582379 3.417048 4.539531 4.159661 4.781742 2.072981 3.836387 6.202336 4.753790 6.901571 2.131399 8.357387 4.745954 5.466818 3.860415 5.128070 4.134803 4.968504 6.919298 6.349445 4.184707 5.457684 6.463204 7.026297 0.000000 7.320200 6.608951 9.306899 8.352960 8.160481 9.898696 6.727003 5.292988 7.811222 4.281729 7.345656 7.032331 2.842432 8.090683 2.197771 8.701843 1.106411 5.455598 5.185533 8.793558 7.703456 4.806966 4.466657 2.617953 3.164130 8.356941 7.355173 3.107983 2.547028 8.934015 0.000000 7.553370 7.421848 10.310284 8.537796 8.592967 10.020441 7.376381 6.079357 8.662186 4.777060 7.682310 7.662187 3.539042 8.974446 2.204583 8.950569 1.105664 6.228064 6.252090 9.559634 8.733355 4.930410 4.933526 3.820016 3.817591 9.054538 8.348746 2.529701 2.531649 8.960406 1.787160 0.000000 6.693458 7.215508 9.160506 8.080361 8.411194 9.879881 6.722683 5.292540 7.834179 4.280333 7.013336 7.343125 2.841104 7.872405 2.198078 8.696146 1.106540 5.157326 5.488382 8.810220 7.953370 4.459790 4.808290 3.166129 2.613582 7.918464 7.136153 2.548134 3.108441 8.494589 1.785864 1.787449 0.000000 4.762609 5.698139 0.990967 5.079145 5.528202 6.381750 4.178734 5.001781 2.696330 6.481353 4.499260 5.070502 7.455833 2.026625 8.906272 5.503655 9.973693 4.777223 5.080854 2.493518 3.060221 6.698795 6.927548 7.502866 7.294353 2.406296 2.875079 9.064910 9.233474 5.586989 10.052494 10.976627 9.893914 0.000000 5.572106 4.715648 7.338665 3.275673 2.485178 1.018617 4.789683 6.134463 5.327987 6.307235 4.505563 3.890417 7.829457 6.603290 8.393553 2.042753 9.929348 6.860996 6.617608 4.675657 5.775567 6.083140 5.840042 8.234452 8.406245 6.559910 7.393734 8.213419 8.042038 3.590428 10.281124 10.436705 10.415819 6.932567 0.000000 4.782713 5.568396 7.132536 2.595075 3.268667 1.017015 4.825261 6.181664 5.368768 6.377236 4.004727 4.470937 7.897305 6.336162 8.475994 2.115086 10.007775 6.670190 6.892666 4.701609 6.104456 5.898341 6.179018 8.482246 8.279658 6.001333 7.184536 8.110827 8.321309 2.404734 10.505240 10.522046 10.337605 6.672069 1.761785 0.000000 0.5217447 0.2731789 0.2242741 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= 201 201 202 203 203 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8842 LenP2D= 28572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.55D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 202 202 202 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -818.965051572556 -819.094897025302 -0.129845452746 -819.213936163537 -0.119039138235 -818.439937189022 0.773998974515 -819.406563161555 -0.966625972533 -819.454701874432 -0.048138712877 -819.458605605240 -0.003903730808 -819.459034324526 -0.000428719286 -819.459081928737 -0.000047604211 -819.459085148613 -0.000003219875 -819.459052227507 0.000032921106 -819.459052049136 0.000000178371 -819.459052485859 -0.000000436723 -819.459052542138 -0.000000056279 -819.459052552611 -0.000000010473 -819.459052553477 -0.000000000866 -819.459052553562 -0.000000000085 -819.459052553546 0.000000000016 -819.459052554 18 8.161872657400e+02 -4.475094844762e+03 1.558662283726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71021269e-01 -1.91432628e+00 -2.09611203e+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 33 34 35 36 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005342843 0.052324879 -0.053039242 -0.013367754 0.015184111 0.076208252 0.008750121 0.024486708 0.013285424 0.000700970 -0.011480145 0.020577760 0.005216882 -0.010515739 -0.001489623 -0.012045113 0.009892292 0.006017683 0.003626303 -0.006597655 0.004258098 -0.005773185 0.008265927 0.002574694 -0.000106320 0.007910294 0.009385780 -0.000794295 0.001867260 0.003215970 0.007684179 -0.059159912 0.033094597 0.013634740 -0.020229039 -0.079314771 0.001140449 -0.004276164 -0.000836969 -0.007124626 0.000162752 -0.005984022 -0.000842771 -0.000452374 0.000520086 0.002230451 0.006168393 -0.000616973 -0.005239895 -0.003506346 -0.000965720 0.000922300 -0.002650233 -0.000596394 0.002341171 -0.002647378 -0.001614156 0.001933691 -0.000120157 -0.003540640 -0.001777064 -0.001979068 -0.006988469 -0.000343616 0.000297517 -0.002551491 -0.000554395 0.001104166 0.000115345 0.000279009 -0.000723020 0.001479393 0.000284859 0.000430358 -0.001954067 -0.004453794 -0.002827343 0.001727295 -0.000263170 -0.006160436 -0.002430354 0.000996815 0.000516087 -0.001289271 0.000720788 0.000309966 0.000978212 -0.000358528 0.002978487 0.000543990 -0.000863461 0.002299708 0.006056764 -0.004719500 -0.004794360 -0.001459776 -0.000227741 0.004854196 -0.004737468 0.009880407 -0.002972899 -0.003263101 0.001554178 0.003174994 0.005638263 0.002300755 -0.001135824 -0.013005098 0.079314771 0.015627943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.476189399335 -819.476204610286 -0.000015210951 -819.476204605508 0.000000004778 -819.476204665892 -0.000000060384 -819.476204703804 -0.000000037912 -819.476204706826 -0.000000003022 -819.476204707030 -0.000000000205 -819.476204707076 -0.000000000045 -819.476204707090 -0.000000000014 -819.476204707 9 8.155843853744e+02 -4.442855288043e+03 1.542957898036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773231 -18.761412 -18.745558 -14.079348 -14.062494 -14.002074 -10.057165 -10.038284 -10.006345 -9.946572 -9.944840 -9.918764 -9.894791 -9.882693 -9.882092 -9.880569 -9.873636 -0.993856 -0.958845 -0.939470 -0.926560 -0.862130 -0.833618 -0.759784 -0.712798 -0.674437 -0.659877 -0.629830 -0.600851 -0.594422 -0.571494 -0.544311 -0.527525 -0.507116 -0.504548 -0.489279 -0.485924 -0.449455 -0.439596 -0.419149 -0.414112 -0.396806 -0.389416 -0.382329 -0.373811 -0.369602 -0.359296 -0.351194 -0.344603 -0.337794 -0.332207 -0.320177 -0.313393 -0.302814 -0.284712 -0.279795 -0.277285 -0.271804 -0.267611 -0.266139 -0.244304 -0.234296 -0.233625 -0.222231 -0.202847 -0.095404 -0.049122 0.007328 0.010822 0.036731 0.050709 0.068846 0.078321 0.093213 0.096316 0.099291 0.116704 0.122508 0.124206 0.132011 0.137175 0.139377 0.149722 0.154840 0.161075 0.171314 0.175452 0.178473 0.184760 0.186594 0.188753 0.191430 0.198487 0.203751 0.221922 0.225774 0.229901 0.235457 0.247626 0.250625 0.255147 0.264047 0.271326 0.274399 0.284476 0.293117 0.301240 0.302925 0.313738 0.317533 0.323689 0.333765 0.343754 0.345371 0.354171 0.358578 0.370214 0.377454 0.399790 0.410724 0.414454 0.425014 0.428497 0.443208 0.451253 0.456315 0.466628 0.484308 0.491441 0.503612 0.503966 0.515131 0.526364 0.534839 0.542544 0.546735 0.561080 0.585378 0.594727 0.635094 0.667975 0.676300 0.684539 0.712601 0.719840 0.740399 0.768567 0.775699 0.794971 0.802532 0.817327 0.832358 0.851046 0.859663 0.866669 0.872356 0.880217 0.897875 0.912212 0.928368 0.946763 0.961706 0.978320 0.995278 1.001996 1.028414 1.035236 1.040913 1.065677 1.076854 1.089376 1.098008 1.116588 1.132560 1.143501 1.161246 1.171039 1.186597 1.217649 1.234053 1.254985 1.290029 1.300327 1.363702 1.387918 1.405141 1.494274 1.544260 1.663697 1.743306 1.770038 22.340272 22.424805 22.486636 22.529866 22.564494 22.598758 22.634185 22.658255 22.667266 22.690769 22.706552 31.401688 31.462174 31.535492 41.486802 41.555236 41.581203 29.116625 29.118966 29.116610 22.043500 22.045894 22.044579 15.959470 15.956250 15.956156 15.956678 15.959415 15.956329 15.956867 15.957348 15.958890 15.958127 15.957713 2.328419 2.377016 2.309077 2.542238 2.113869 2.123877 1.509675 1.350370 1.450618 1.700885 1.652954 1.732972 1.491341 1.465652 1.470150 1.554363 1.237701 1.575926 1.615144 1.559031 1.336295 1.419549 1.187252 0.932267 1.476886 2.111049 1.230024 1.273187 1.845196 1.311612 1.768597 1.196218 1.426545 1.470317 1.171107 1.501496 1.242862 1.122179 1.948314 1.234132 1.823980 1.173192 1.502648 2.194197 2.014945 2.092667 2.280511 2.324273 2.105718 2.224033 1.636857 1.820741 1.489166 1.488302 1.548070 1.445536 1.101239 1.127823 1.124231 1.406422 1.436698 1.281389 1.561720 1.625056 1.788860 1.125260 1.426254 1.369081 1.243716 1.808851 1.328730 1.226375 0.944440 1.683660 1.401069 1.436794 1.561084 1.416267 1.361169 1.584557 1.385375 1.445281 1.625472 1.445201 1.938352 1.331987 1.703673 1.289270 1.534617 1.866520 1.967249 1.702920 1.215479 1.507718 1.499282 2.118060 1.499517 1.719491 1.811402 1.962938 2.252890 2.151423 2.204525 1.955792 2.453968 2.513749 2.514026 2.281161 2.401267 2.307534 2.411857 2.677926 2.301905 2.471086 2.341686 2.035842 2.451993 2.264883 2.148872 1.967440 2.063128 1.872407 2.494653 2.364116 2.332322 2.287797 2.485758 2.420165 2.462489 2.583445 2.700796 2.621497 2.627659 2.524011 2.634692 3.081210 2.817011 2.701835 3.000304 2.610486 3.132962 2.798139 2.821143 2.953070 3.032596 2.863924 2.682820 2.971688 2.586273 2.875756 2.927426 2.978859 2.577072 2.575857 2.585090 2.734588 2.586939 2.864102 2.631112 2.707469 2.577627 2.756830 2.791096 2.843797 2.791354 3.207011 3.458227 2.977424 3.708084 3.319979 3.669018 4.596601 5.174825 5.253942 57.399131 57.405480 57.397688 57.413841 57.401407 57.412180 57.405116 57.389565 57.387072 57.385684 57.376324 80.072227 80.074481 80.071330 105.850362 105.841127 105.840959 8.155843853744D+02 PT5350.900S 2018-02-16T10:44:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.187983 -0.150466 -0.426466 -0.419539 -0.022005 -0.586080 0.099045 -0.510620 -0.488658 -0.366398 0.148198 -0.025835 -0.365109 -0.383269 -0.364101 0.141234 -0.709557 0.244089 0.245648 0.206878 0.274323 0.197285 0.226961 0.198487 0.193779 0.250507 0.223646 0.194078 0.202209 0.321834 0.216444 0.218841 0.213896 0.331647 0.350748 0.306308 0.00000 -14.00207 -10.05716 -10.03828 -10.00635 -9.94657 -9.94484 -9.91876 -9.89479 -9.88269 -9.88209 -9.88057 -9.87364 -0.99386 -0.95885 -0.93947 -0.92656 -0.86213 -0.83362 -0.75978 -0.71280 -0.67444 -0.65988 -0.62983 -0.60085 -0.59442 -0.57149 -0.54431 -0.52752 -0.50712 -0.50455 -0.48928 -0.48592 -0.44945 -0.43960 -0.41915 -0.41411 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85913 0.97462 0.86441 1.10906 1.12820 1.13674 0.37484 0.36373 0.27614 1.13254 0.85912 0.97725 0.86156 1.09408 1.21075 1.06277 0.34453 0.40799 0.24564 1.13238 0.85946 0.94921 0.90889 0.97076 1.16124 1.29609 0.19915 0.44736 0.50626 1.15916 0.83107 0.82935 0.71880 1.09744 1.04633 0.98246 0.34154 0.23802 0.15141 1.15965 0.83041 0.87813 0.71974 0.94715 1.02137 0.99841 0.15042 0.25183 0.05754 1.15906 0.83136 0.82172 0.73004 1.07734 1.06346 1.01556 0.35142 0.33838 0.22311 1.17435 0.81384 0.72173 0.58759 0.89101 0.86564 0.83476 0.05351 0.04148 -0.04038 1.17428 0.81415 0.72085 0.68397 0.82458 0.89571 0.94332 0.03759 0.15837 0.19945 1.17434 0.81403 0.72627 0.65165 0.88274 0.84147 0.92046 0.19284 0.04225 0.20354 1.17427 0.81417 0.72094 0.64257 0.86003 0.88207 0.92121 0.04629 0.15201 0.16721 1.17460 0.81388 0.79114 0.29220 0.75699 0.77748 0.92562 0.11532 0.09189 0.11504 1.17457 0.81392 0.78657 0.34256 0.78103 0.83082 0.85711 0.11546 0.19427 0.10860 1.17431 0.81423 0.72424 0.62001 0.85710 0.87985 0.91455 0.04231 0.13484 0.19426 1.17440 0.81421 0.74102 0.62601 0.85189 0.81303 0.91889 0.16172 0.08764 0.16769 1.17431 0.81428 0.72423 0.60896 0.85381 0.88178 0.91413 0.04457 0.15207 0.19340 1.17445 0.81445 0.78771 0.17065 0.82187 0.81787 0.88736 0.09635 0.11034 0.15503 1.17426 0.81436 0.72498 0.68451 0.87399 0.90855 0.91631 0.15162 0.21528 0.23435 0.51229 0.26622 0.50958 0.26216 0.51308 0.28269 0.50781 0.22023 0.51409 0.28943 0.51298 0.26517 0.51312 0.29284 0.51341 0.29800 0.51444 0.26108 0.51793 0.24405 0.51429 0.29192 0.51404 0.28597 0.48648 0.18789 0.51089 0.27713 0.51143 0.27419 0.51097 0.27928 0.49126 0.17850 0.48130 0.15556 0.49094 0.18597 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 33 34 35 36 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.219396 -0.196236 -0.430799 -0.395587 -0.014652 -0.611449 0.056484 -0.452280 -0.449595 -0.380789 0.145831 -0.004903 -0.355725 -0.356497 -0.361535 0.163927 -0.698206 0.221490 0.228259 0.204233 0.271967 0.196474 0.221850 0.194037 0.188589 0.224486 0.238023 0.193791 0.199991 0.325635 0.211981 0.214383 0.209751 0.330237 0.363140 0.323090 0.00000 1.84536658e+00 -1.46935416e+00 -1.87977003e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6905 -3.7347 -4.7779 7.6666 -79.9026 -105.9721 -114.5104 -14.6255 -11.7614 11.0441 20.2258 -5.8437 -14.3821 -14.6255 -11.7614 11.0441 128.8011 -107.1504 -19.5220 36.1029 -46.5217 -29.1604 20.6837 -11.8730 -30.8424 17.5639 -4159.7926 -2006.6864 -842.3196 -124.4147 -107.3899 -308.9851 -69.7146 -69.4132 45.1080 -829.2761 -806.6381 -432.0852 43.3300 -82.2544 -52.5339 0 -819.4762047 6.171E-9 7.906E-6 15.0373823,-4.3446799,-10.6927024,-10.8736647,-8.7442863,8.2110386 C01 [X(C11H19N3O3)] 1.8453666 -1.4693542 -1.87977 @ 0.000009278 -0.000016504 0.000011656 0.000000283 -0.000000242 0.000006666 -0.000005589 -0.000001601 0.000001541 0.000015682 -0.000021295 0.000014436 0.000000150 -0.000004939 0.000005549 0.000005866 0.000003770 -0.000001508 -0.000009685 0.000002754 -0.000014585 0.000002376 -0.000002995 0.000003352 0.000013072 0.000014450 0.000006410 -0.000010602 -0.000001234 0.000001438 -0.000016530 0.000031704 -0.000008512 0.000023243 -0.000001711 -0.000002556 0.000003842 -0.000005174 -0.000000497 -0.000003595 0.000004455 0.000002718 0.000000165 -0.000003472 0.000004199 -0.000019230 0.000013505 -0.000033095 0.000000319 -0.000005631 0.000004199 -0.000003752 0.000000593 0.000001296 -0.000002548 0.000000499 0.000000365 -0.000004344 0.000003059 -0.000004429 -0.000001828 -0.000000435 -0.000003630 -0.000000320 -0.000000772 0.000001358 0.000004170 0.000000364 0.000000128 -0.000000054 -0.000002922 0.000002522 -0.000002187 -0.000001533 0.000002326 -0.000002243 0.000001023 -0.000002891 -0.000004771 0.000001336 -0.000003708 0.000000377 -0.000003282 0.000003026 0.000002311 -0.000004034 0.000003438 0.000000699 0.000002486 -0.000003272 0.000000853 -0.000005112 0.000005459 0.000000710 -0.000006247 0.000005070 -0.000001291 -0.000004633 0.000004551 -0.000001156 0.000005110 -0.000006390 0.000003723 0.000003866 -0.000002038 0.000002606 0.000004796 -0.000004592 222.1359999999999 AuxInfo=1/0/N:17,15,13,10,8,9,14,11,12,16,7,6,4,5,3,1,2/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s10;s3s9;s13;s4s5s6;s15;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257301 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,13,10,8,9,14,11,12,16,7,6,4,5,3,1,2/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s10;s3s9;s13;s4s5s6;s15;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16287.inp" -scrdir="/scratch/" chk=000257301-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 000257301 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000149 0.000039 0.057324 0.017129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.017033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.8368161787 208 484 208 65 65 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 36 36 36 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 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,13,10,8,9,14,11,12,16,7,6,4,5,3,1,2/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s10;s3s9;s13;s4s5s6;s15;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.811210 0.000000 4.608734 5.458383 0.000000 2.306950 4.068093 5.251906 0.000000 4.176181 2.324215 5.648785 2.420058 0.000000 4.668044 4.646524 6.774016 2.362299 2.327510 0.000000 2.480225 2.448366 3.925608 2.496879 2.567753 4.219005 0.000000 2.921217 2.864038 4.462451 3.744970 3.820071 5.585603 1.554167 0.000000 3.246011 3.143307 2.477162 3.315734 3.298843 4.808914 1.584985 2.585916 0.000000 3.411830 3.275996 5.984342 4.104400 4.165513 5.794492 2.604064 1.544860 3.991091 0.000000 1.259430 3.725760 4.427533 1.413397 2.926755 3.685319 1.533558 2.529745 2.516033 3.123027 0.000000 3.770292 1.258888 4.952405 2.820143 1.409175 3.621666 1.567820 2.568609 2.486236 3.104716 2.591181 0.000000 4.535362 4.432344 6.808610 5.594192 5.664141 7.331656 3.969295 2.561585 5.144540 1.545292 4.515340 4.522572 0.000000 3.253341 4.546943 1.473553 4.139646 4.738061 5.956232 2.646386 3.110716 1.543167 4.590446 3.107103 3.924521 5.473812 0.000000 5.517273 5.375860 8.303161 6.401976 6.457148 7.944220 5.182128 3.949346 6.514324 2.578587 5.525309 5.501376 1.545556 6.931529 0.000000 3.602500 3.505738 5.743627 1.407802 1.324698 1.374446 2.852732 4.216868 3.590350 4.523060 2.475480 2.362299 6.068244 4.787819 6.811634 0.000000 6.780451 6.665967 9.276931 7.876885 7.940061 9.481825 6.514430 5.136753 7.718149 3.957788 6.911763 6.906292 2.575239 7.970102 1.544007 8.329445 0.000000 2.641234 3.921293 4.144427 4.105754 4.673687 6.201996 2.174942 1.105287 2.824477 2.170270 2.720866 3.517624 2.775652 2.758093 4.221019 4.856775 5.236293 0.000000 3.956667 2.613717 4.448155 4.589738 4.169245 6.196147 2.159558 1.105725 2.734463 2.177199 3.465972 2.776456 2.802067 3.319635 4.240245 4.832067 5.263470 1.791776 0.000000 3.590276 3.524126 2.696325 3.073404 3.036110 4.186449 2.215174 3.540186 1.110768 4.806130 2.738818 2.705136 6.088398 2.175808 7.377259 3.164874 8.659477 3.824426 3.755627 0.000000 4.236667 2.807314 2.711393 4.210663 3.593326 5.421789 2.181222 2.825396 1.105921 4.233880 3.457631 2.607110 5.243881 2.167576 6.643449 4.218559 7.765609 3.224488 2.522495 1.781851 0.000000 2.850398 3.951810 6.294947 3.649558 4.245966 5.459115 2.847292 2.185401 4.329146 1.109628 2.776212 3.470399 2.173179 4.836663 2.804498 4.284662 4.240817 2.524857 3.095645 5.010213 4.811405 0.000000 4.107837 2.679178 6.503627 4.211023 3.714289 5.483970 2.850123 2.181810 4.282294 1.107207 3.526039 2.741885 2.175927 5.181569 2.805669 4.286773 4.244277 3.087210 2.516556 4.974851 4.381113 1.787894 0.000000 5.259730 4.291395 6.789469 6.201851 5.923345 7.825075 4.247341 2.785033 5.220486 2.179657 5.103181 4.658282 1.109973 5.585855 2.179232 6.526744 2.803630 3.097675 2.567651 6.219676 5.087093 3.090115 2.527056 0.000000 4.354770 5.177903 6.592385 5.836424 6.267826 7.806410 4.245905 2.789639 5.259594 2.182249 4.619650 5.118516 1.110230 5.270689 2.179687 6.524345 2.801100 2.543754 3.136771 6.248161 5.461168 2.524152 3.093119 1.778309 0.000000 2.585609 5.143533 2.139737 3.780242 4.945532 5.786228 2.898570 3.430759 2.206102 4.732157 2.774645 4.313958 5.656291 1.108080 7.023832 4.699140 8.094430 2.907893 3.938015 2.585270 3.102768 4.724604 5.424838 5.968173 5.344416 0.000000 3.580566 4.703833 2.040402 4.823712 5.327258 6.758762 2.956501 2.836304 2.194706 4.306760 3.596579 4.289462 4.906262 1.100397 6.418659 5.502057 7.301401 2.270741 2.888872 3.096585 2.487479 4.684231 5.010218 4.921176 4.592931 1.791003 0.000000 5.188093 5.802817 8.530244 6.112685 6.497996 7.691267 5.303527 4.239528 6.723363 2.803625 5.332413 5.706425 2.178163 7.097425 1.109428 6.645167 2.181773 4.416533 4.775755 7.506861 7.021895 2.571897 3.128190 3.093145 2.533386 7.019879 6.680443 0.000000 5.968542 5.031183 8.682955 6.465142 6.170341 7.714259 5.306307 4.237042 6.693710 2.803301 5.757976 5.300752 2.177192 7.334156 1.108962 6.651151 2.182220 4.756403 4.423170 7.484588 6.735989 3.131035 2.574009 2.529739 3.092711 7.505232 6.909153 1.775511 0.000000 2.476094 5.076554 5.828549 1.025180 3.331318 2.582379 3.417048 4.539531 4.159661 4.781741 2.072981 3.836386 6.202336 4.753790 6.901571 2.131399 8.357386 4.745954 5.466817 3.860416 5.128069 4.134803 4.968504 6.919298 6.349445 4.184707 5.457684 6.463203 7.026296 0.000000 7.320199 6.608950 9.306898 8.352959 8.160481 9.898695 6.727002 5.292988 7.811222 4.281729 7.345655 7.032331 2.842431 8.090683 2.197771 8.701842 1.106411 5.455597 5.185533 8.793557 7.703456 4.806965 4.466657 2.617952 3.164130 8.356941 7.355172 3.107982 2.547028 8.934014 0.000000 7.553370 7.421848 10.310284 8.537796 8.592968 10.020441 7.376381 6.079358 8.662187 4.777060 7.682311 7.662187 3.539042 8.974447 2.204583 8.950569 1.105664 6.228064 6.252090 9.559634 8.733356 4.930410 4.933527 3.820017 3.817591 9.054539 8.348747 2.529701 2.531650 8.960406 1.787160 0.000000 6.693457 7.215508 9.160506 8.080360 8.411194 9.879880 6.722683 5.292540 7.834179 4.280334 7.013336 7.343125 2.841104 7.872405 2.198077 8.696146 1.106539 5.157326 5.488382 8.810219 7.953370 4.459789 4.808289 3.166130 2.613582 7.918464 7.136153 2.548133 3.108440 8.494589 1.785863 1.787449 0.000000 4.762609 5.698139 0.990968 5.079144 5.528201 6.381750 4.178733 5.001780 2.696330 6.481353 4.499260 5.070502 7.455833 2.026624 8.906272 5.503655 9.973692 4.777222 5.080854 2.493517 3.060220 6.698795 6.927548 7.502866 7.294352 2.406296 2.875079 9.064909 9.233473 5.586988 10.052493 10.976627 9.893914 0.000000 5.572105 4.715648 7.338665 3.275673 2.485178 1.018616 4.789683 6.134463 5.327986 6.307234 4.505563 3.890417 7.829458 6.603290 8.393553 2.042753 9.929348 6.860996 6.617607 4.675657 5.775566 6.083140 5.840042 8.234452 8.406244 6.559910 7.393734 8.213419 8.042038 3.590428 10.281124 10.436706 10.415819 6.932566 0.000000 4.782713 5.568397 7.132536 2.595075 3.268667 1.017015 4.825261 6.181664 5.368768 6.377235 4.004728 4.470937 7.897306 6.336162 8.475995 2.115087 10.007775 6.670190 6.892665 4.701610 6.104456 5.898341 6.179019 8.482246 8.279658 6.001333 7.184537 8.110827 8.321310 2.404735 10.505240 10.522047 10.337605 6.672069 1.761785 0.000000 C11H19N3O3 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 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,13,10,8,9,14,11,12,16,7,6,4,5,3,1,2/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCC3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s10;s3s9;s13;s4s5s6;s15;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5217447 0.2731789 0.2242741 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= 9870 NPrTT= 49869 LenC2= 8842 LenP2D= 28572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.55D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -818.978009396580 -819.016459330564 -0.038449933983 -818.937887523944 0.078571806619 -817.780988650462 1.156898873483 -817.781214836246 -0.000226185784 -818.012709164744 -0.231494328498 -818.543420630936 -0.530711466192 -816.434653845056 2.108766785880 -819.355437442330 -2.920783597273 -819.415226914927 -0.059789472597 -819.471695460626 -0.056468545699 -819.475442019225 -0.003746558600 -819.475966176944 -0.000524157719 -819.476192730256 -0.000226553312 -819.476210184917 -0.000017454662 -819.476213987075 -0.000003802157 -819.476214242861 -0.000000255787 -819.476214340935 -0.000000098074 -819.476214357877 -0.000000016942 -819.476214362931 -0.000000005054 -819.476214363127 -0.000000000196 -819.476214363190 -0.000000000064 -819.476214363220 -0.000000000030 -819.476214363 23 8.155843908356e+02 -4.442855366648e+03 1.542957945271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812855. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 2.56D+02 7.84D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 8.16D+01 1.18D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 3.00D-01 6.70D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 1.05D-04 9.01D-04. 62 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 1.04D-08 1.14D-05. 6 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 1.47D-12 9.71D-08. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 4.95D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 502 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.018 -19.030 150.742 -9.170 2.024 138.247 250.141 -51.586 249.316 -37.138 2.404 308.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2493.600S 2018-02-16T10:54:34.000+01:00 -18.77323 -18.76142 -18.74555 -14.07935 -14.06250 -14.00208 -10.05717 -10.03828 -10.00634 -9.94657 -9.94484 -9.91877 -9.89479 -9.88269 -9.88209 -9.88057 -9.87364 -0.99385 -0.95884 -0.93947 -0.92656 -0.86213 -0.83362 -0.75978 -0.71280 -0.67444 -0.65988 -0.62983 -0.60085 -0.59442 -0.57149 -0.54431 -0.52752 -0.50711 -0.50455 -0.48928 -0.48592 -0.44945 -0.43960 -0.41915 -0.41411 -0.39681 -0.38941 -0.38233 -0.37381 -0.36960 -0.35930 -0.35119 -0.34460 -0.33780 -0.33221 -0.32018 -0.31339 -0.30281 -0.28471 -0.27980 -0.27728 -0.27180 -0.26761 -0.26614 -0.24430 -0.23430 -0.23363 -0.22223 -0.20284 -0.09540 -0.04912 0.00732 0.01082 0.03673 0.05071 0.06885 0.07832 0.09322 0.09631 0.09929 0.11671 0.12250 0.12421 0.13201 0.13718 0.13938 0.14972 0.15484 0.16108 0.17131 0.17546 0.17848 0.18475 0.18660 0.18876 0.19143 0.19849 0.20375 0.22192 0.22577 0.22990 0.23544 0.24762 0.25062 0.25515 0.26406 0.27132 0.27441 0.28448 0.29313 0.30124 0.30292 0.31374 0.31753 0.32368 0.33377 0.34376 0.34539 0.35418 0.35858 0.37022 0.37746 0.39978 0.41072 0.41447 0.42502 0.42849 0.44321 0.45126 0.45631 0.46663 0.48430 0.49144 0.50362 0.50397 0.51514 0.52638 0.53484 0.54256 0.54673 0.56108 0.58537 0.59474 0.63509 0.66798 0.67630 0.68454 0.71258 0.71984 0.74040 0.76856 0.77570 0.79496 0.80253 0.81732 0.83236 0.85104 0.85965 0.86666 0.87235 0.88021 0.89788 0.91221 0.92836 0.94676 0.96171 0.97831 0.99527 1.00200 1.02841 1.03523 1.04092 1.06568 1.07686 1.08938 1.09801 1.11659 1.13256 1.14350 1.16125 1.17104 1.18660 1.21764 1.23405 1.25499 1.29003 1.30033 1.36371 1.38791 1.40514 1.49426 1.54426 1.66369 1.74330 1.77003 22.34027 22.42481 22.48664 22.52986 22.56449 22.59875 22.63418 22.65825 22.66726 22.69076 22.70655 31.40168 31.46217 31.53549 41.48680 41.55524 41.58121 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 33 34 35 36 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.219430 -0.196256 -0.430799 -0.395631 -0.014582 -0.611490 0.056354 -0.452240 -0.449479 -0.380760 0.145992 -0.004926 -0.355718 -0.356568 -0.361578 0.163925 -0.698154 0.221493 0.228244 0.204223 0.271938 0.196456 0.221849 0.194036 0.188589 0.224495 0.238034 0.193797 0.200001 0.325627 0.211970 0.214371 0.209739 0.330243 0.363140 0.323096 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 15 16 17 O O O N N N C C C C C C C C C C C -0.219430 -0.196256 -0.100556 -0.070004 -0.014582 0.074746 0.056354 -0.002503 0.026682 0.037545 0.145992 -0.004926 0.026906 0.105961 0.032220 0.163925 -0.062074 0.00000 1.80261829e+00 -1.65278585e+00 -1.76537411e+00 1.66018289e+02 -1.90298816e+01 1.50741901e+02 -9.16956980e+00 2.02375551e+00 1.38246502e+02 -11.5967 -0.0006 0.0002 0.0003 1.9046 8.1529 19.8263 32.7169 44.5473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8049 32.5215 44.4250 54.7645 68.9653 102.4053 107.3419 122.3878 126.8613 133.3963 161.7345 176.4958 220.3142 222.7188 241.3520 272.9010 306.3835 315.0114 323.0234 332.6284 354.7692 371.8564 415.7139 484.1220 495.7732 512.2333 572.2371 601.1149 617.8671 646.4228 697.5657 710.6497 723.7516 736.7251 743.2650 760.1533 787.6724 817.8910 890.4866 895.9415 948.3833 967.1123 974.1715 991.8026 1000.9075 1023.6085 1042.5328 1056.4427 1063.9438 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