Gaussian 09 GINC-KIMIK2030 CBGUSER 000244045 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,5,6,3,4,7,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31NNC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s11;s12;s13s14;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9347.inp" -scrdir="/scratch/" chk=000244045.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 000244045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 14 12 12 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 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 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 2 2 0 0 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 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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 4 7 8 5 9 6 10 6 16 17 11 12 18 19 20 21 22 23 24 25 26 13 27 14 28 15 29 15 30 31 1.4055 1.4222 1.4186 1.4533 1.4988 1.389 1.4765 1.3902 1.4764 1.4304 1.0705 1.0701 1.4083 1.4106 1.1 1.1043 1.1037 1.1011 1.1008 1.0995 1.1007 1.1019 1.0986 1.3972 1.0868 1.3939 1.0912 1.3966 1.0897 1.3995 1.0901 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 7 1 1 5 1 1 6 3 3 6 4 4 5 2 2 11 2 2 2 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 3 4 4 7 8 8 5 9 9 6 10 10 6 16 16 5 17 17 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 128.7853 121.8405 109.3725 114.6342 110.8448 115.5537 106.6648 123.3788 129.9563 106.708 122.9533 130.3384 108.6247 126.3476 125.0277 108.6276 126.2661 125.1062 119.8387 120.2525 119.5294 114.3822 109.8665 107.7156 108.183 109.2943 107.1666 110.7664 112.374 111.7619 106.7374 106.9591 107.956 111.4451 111.6167 111.3946 106.6628 107.7616 107.726 119.7617 121.1819 119.0494 119.868 120.5897 119.5412 120.7207 119.386 119.8932 120.6466 119.5028 119.8507 119.4723 120.3263 120.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 1 7 7 7 1 1 9 9 1 1 1 5 5 5 1 1 10 10 1 1 1 6 6 6 3 3 16 16 2 2 12 12 2 2 11 11 7 7 27 27 7 7 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 7 8 5 9 5 9 6 10 6 10 11 12 11 12 18 19 20 18 19 20 6 16 6 16 21 22 23 21 22 23 5 17 5 17 24 25 26 24 25 26 4 17 4 17 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 64.6583 -68.3718 -114.8058 112.164 179.9997 -0.0535 -0.4828 179.464 -179.9519 -0.1377 0.4909 -179.695 -159.3032 27.8003 -28.5229 158.5806 81.9426 -39.9319 -156.3473 -50.6224 -172.497 71.0876 0.2861 -179.7355 -179.656 0.3225 -164.5278 -45.2425 76.311 15.4057 134.6911 -103.7555 -0.3079 179.7195 179.8968 -0.0758 -67.8498 51.2956 171.759 111.9166 -128.938 -8.4746 0.0133 179.9863 -179.9655 0.0075 -172.5677 6.4563 0.3805 179.4044 172.7038 -6.9196 -0.2147 -179.8381 -0.4378 179.6359 -179.4826 0.591 0.1019 -179.8747 179.7293 -0.2473 0.3228 -179.81 -179.7512 0.116 -0.1536 179.979 179.823 -0.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 7108 LenP2D= 24105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.12D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00527 0.00912 0.01061 0.01070 0.01307 0.01358 0.01522 0.01534 0.01901 0.01965 0.02011 0.02030 0.02068 0.02093 0.02113 0.02117 0.02131 0.02138 0.02404 0.03647 0.04748 0.06945 0.07197 0.07217 0.07291 0.07515 0.07532 0.13150 0.15468 0.15905 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16034 0.16051 0.16083 0.16099 0.16438 0.16983 0.21819 0.21941 0.22278 0.22895 0.23298 0.24453 0.24915 0.24959 0.24977 0.25788 0.31111 0.31326 0.33253 0.33305 0.33492 0.33560 0.33601 0.33615 0.33698 0.33848 0.33941 0.34689 0.34812 0.34866 0.34936 0.35064 0.35189 0.35548 0.37017 0.37142 0.37513 0.37783 0.39004 0.40397 0.41788 0.41982 0.43491 0.44827 0.45671 0.45836 0.46233 0.46714 0.49600 RFO step: Lambda=-1.94111309D-08. 1 2 3 0.00158276 0.00000165 0.00000000 0.00000595 0.00000580 0.00000580 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 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 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 2.64315 2.67323 2.67346 2.67016 2.77640 2.64131 2.83636 2.64100 2.83657 2.73240 2.05868 2.05863 2.69404 2.69567 2.09485 2.07921 2.09498 2.08349 2.09133 2.09313 2.09327 2.09117 2.08351 2.66734 2.06757 2.66197 2.06804 2.67036 2.07176 2.67511 2.07149 2.06893 2.17518 2.17405 1.93289 2.08036 2.05933 2.14345 1.85394 2.12812 2.30112 1.85407 2.12698 2.30214 1.89196 2.18260 2.20863 1.89187 2.18218 2.20914 2.09861 2.10866 2.07591 1.94759 1.88827 1.94976 1.89405 1.88937 1.89339 1.91056 1.95431 1.96153 1.88459 1.87861 1.87106 1.96132 1.95429 1.91095 1.87098 1.87854 1.88457 2.09604 2.10392 2.08322 2.09554 2.08896 2.09869 2.11214 2.07709 2.09396 2.11356 2.07630 2.09332 2.07318 2.10489 2.10512 1.53877 -1.59343 -1.54856 1.60243 -3.10377 0.03403 -0.00996 3.12785 3.10376 -0.03632 0.00991 -3.13017 3.13737 -0.00515 -0.01409 3.12657 2.08923 0.00679 -2.07614 -1.04261 -3.12505 1.07521 0.00600 -3.13520 -3.13127 0.01072 -3.09822 -1.00884 1.09847 0.03849 2.12787 -2.04801 -0.00589 3.13534 3.13398 -0.00798 -1.10957 0.99748 3.08709 2.03397 -2.14217 -0.05256 -0.00007 -3.14129 3.14112 -0.00010 3.14074 -0.00162 0.00006 3.14089 -3.14072 0.00041 -0.00005 3.14108 0.00001 -3.14157 -3.14083 0.00077 -0.00002 3.14144 -3.14115 0.00031 -0.00008 3.14156 3.14149 -0.00005 0.00009 -3.14156 -3.14137 0.00017 -0.00002 0.00001 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0.00151 -0.00139 0.00141 -0.00005 0.00014 0.00005 0.00023 0.00010 0.00008 0.00000 -0.00001 0.00207 0.00236 -0.00086 -0.00057 -0.00413 -0.00431 -0.00411 -0.00123 -0.00141 -0.00121 -0.00007 -0.00002 -0.00029 -0.00024 0.00191 0.00187 0.00192 0.00215 0.00211 0.00217 -0.00005 0.00004 -0.00003 0.00005 -0.00061 -0.00061 -0.00061 -0.00063 -0.00063 -0.00063 0.00008 -0.00001 0.00002 -0.00006 0.00038 0.00051 0.00010 0.00023 -0.00033 -0.00042 -0.00004 -0.00013 -0.00008 0.00002 -0.00021 -0.00011 -0.00003 -0.00001 0.00006 0.00008 0.00001 0.00005 -0.00009 -0.00005 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00006 0.00003 -0.00004 0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 -0.00004 0.00009 -0.00005 -0.00001 0.00007 -0.00006 0.00001 0.00007 -0.00008 0.00001 -0.00007 0.00006 -0.00001 -0.00010 0.00011 -0.00008 0.00007 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00000 -0.00008 0.00004 0.00007 -0.00001 -0.00004 0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00033 -0.00004 0.00025 -0.00012 -0.00014 -0.00011 -0.00007 -0.00004 0.00010 0.00019 0.00002 0.00011 0.00007 0.00019 0.00046 0.00058 0.00017 0.00014 0.00013 -0.00021 -0.00024 -0.00026 0.00009 0.00002 0.00006 -0.00002 -0.00006 -0.00010 0.00000 -0.00002 -0.00006 0.00004 0.00004 0.00003 -0.00007 -0.00007 0.00071 0.00072 0.00069 0.00083 0.00084 0.00081 -0.00008 -0.00008 -0.00001 0.00000 0.00014 0.00021 0.00002 0.00009 -0.00022 -0.00006 -0.00010 0.00006 0.00004 0.00000 -0.00003 -0.00007 0.00012 0.00008 -0.00004 -0.00008 -0.00003 -0.00003 0.00002 0.00002 -0.00006 -0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00007 -0.00007 -0.00012 0.00005 -0.00003 0.00005 -0.00006 -0.00010 -0.00001 0.00000 0.00002 0.00001 0.00009 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00011 -0.00010 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00013 -0.00014 0.00000 -0.00011 0.00011 0.00001 -0.00017 0.00016 -0.00008 0.00010 -0.00002 0.00034 0.00006 -0.00022 -0.00003 -0.00009 -0.00008 -0.00003 0.00003 0.00006 -0.00006 -0.00007 0.00006 0.00004 0.00006 -0.00003 -0.00005 0.00001 -0.00003 0.00003 -0.00007 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00096 0.00147 -0.00114 0.00128 -0.00019 0.00003 -0.00003 0.00019 0.00019 0.00027 0.00002 0.00010 0.00215 0.00255 -0.00040 0.00001 -0.00396 -0.00417 -0.00398 -0.00144 -0.00165 -0.00147 0.00002 0.00000 -0.00023 -0.00025 0.00184 0.00177 0.00192 0.00213 0.00205 0.00220 -0.00001 0.00007 -0.00010 -0.00002 0.00010 0.00011 0.00009 0.00020 0.00021 0.00019 -0.00001 -0.00008 0.00001 -0.00006 0.00052 0.00072 0.00012 0.00032 -0.00054 -0.00048 -0.00014 -0.00007 -0.00004 0.00001 -0.00024 -0.00019 0.00009 0.00007 0.00002 0.00000 -0.00001 0.00002 -0.00007 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 2.64317 2.67325 2.67338 2.67009 2.77628 2.64136 2.83633 2.64105 2.83651 2.73231 2.05867 2.05863 2.69406 2.69568 2.09494 2.07921 2.09494 2.08349 2.09133 2.09315 2.09327 2.09118 2.08351 2.66732 2.06757 2.66196 2.06803 2.67035 2.07176 2.67512 2.07149 2.06893 2.17529 2.17395 1.93289 2.08032 2.05934 2.14346 1.85392 2.12817 2.30108 1.85407 2.12711 2.30200 1.89196 2.18249 2.20873 1.89187 2.18202 2.20930 2.09854 2.10875 2.07589 1.94794 1.88833 1.94955 1.89402 1.88928 1.89331 1.91053 1.95435 1.96159 1.88453 1.87854 1.87112 1.96136 1.95434 1.91092 1.87093 1.87855 1.88454 2.09607 2.10385 2.08327 2.09552 2.08896 2.09870 2.11213 2.07707 2.09399 2.11359 2.07630 2.09329 2.07317 2.10493 2.10509 1.53781 -1.59196 -1.54971 1.60371 -3.10396 0.03406 -0.00998 3.12804 3.10396 -0.03605 0.00994 -3.13007 3.13952 -0.00260 -0.01449 3.12658 2.08527 0.00261 -2.08012 -1.04405 -3.12670 1.07375 0.00602 -3.13520 -3.13150 0.01047 -3.09638 -1.00707 1.10039 0.04061 2.12992 -2.04580 -0.00590 3.13540 3.13388 -0.00800 -1.10946 0.99759 3.08717 2.03418 -2.14196 -0.05237 -0.00008 -3.14138 3.14114 -0.00017 3.14125 -0.00090 0.00018 3.14121 -3.14127 -0.00007 -0.00019 3.14100 -0.00003 -3.14156 -3.14107 0.00059 0.00007 3.14150 -3.14113 0.00031 -0.00009 3.14158 3.14143 -0.00008 0.00008 3.14159 -3.14136 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.005500 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.761407e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 2 3 4 7 8 5 9 6 10 6 16 17 11 12 18 19 20 21 22 23 24 25 26 13 27 14 28 15 29 15 30 31 1.3987 1.4146 1.4147 1.413 1.4692 1.3977 1.5009 1.3976 1.501 1.4459 1.0894 1.0894 1.4256 1.4265 1.1085 1.1003 1.1086 1.1025 1.1067 1.1076 1.1077 1.1066 1.1025 1.4115 1.0941 1.4087 1.0944 1.4131 1.0963 1.4156 1.0962 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 7 1 1 5 1 1 6 3 3 6 4 4 5 2 2 11 2 2 2 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 3 4 4 7 8 8 5 9 9 6 10 10 6 16 16 5 17 17 11 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31 124.6284 124.5639 110.7466 119.1957 117.9912 122.8108 106.2227 121.9322 131.8447 106.2303 121.8669 131.9027 108.4013 125.0538 126.5449 108.3959 125.0299 126.5742 120.2418 120.8171 118.9411 111.5889 108.1901 111.7131 108.521 108.2531 108.483 109.467 111.974 112.3872 107.9789 107.6366 107.2037 112.3755 111.9723 109.4895 107.1994 107.6323 107.9781 120.094 120.546 119.36 120.0656 119.6884 120.246 121.0167 119.0084 119.9749 121.0982 118.9633 119.9385 118.7845 120.6011 120.6144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 1 7 7 7 1 1 9 9 1 1 1 5 5 5 1 1 10 10 1 1 1 6 6 6 3 3 16 16 2 2 12 12 2 2 11 11 7 7 27 27 7 7 28 28 11 11 29 29 12 12 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 7 8 5 9 5 9 6 10 6 10 11 12 11 12 18 19 20 18 19 20 6 16 6 16 21 22 23 21 22 23 5 17 5 17 24 25 26 24 25 26 4 17 4 17 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 88.1648 -91.2969 -88.7261 91.8122 -177.8329 1.9499 -0.5704 179.2123 177.8326 -2.0809 0.568 -179.3455 179.7582 -0.2953 -0.8074 179.1391 119.7039 0.3888 -118.9541 -59.7369 -179.0521 61.6051 0.344 -179.6335 -179.4085 0.614 -177.5149 -57.8021 62.9379 2.2051 121.9179 -117.3421 -0.3377 179.6416 179.5637 -0.4571 -63.5735 57.1513 176.877 116.5381 -122.7372 -3.0114 -0.0041 -179.9829 179.973 -0.0058 179.9509 -0.0926 0.0034 179.9599 -179.9502 0.0232 -0.003 179.9704 0.0005 -179.9986 -179.9565 0.0444 -0.0012 179.9911 -179.9745 0.0178 -0.0047 179.9982 179.9943 -0.0027 0.0051 180.0021 -179.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,5,6,3,4,7,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31NNC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s11;s12;s13s14;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.405452 0.000000 1.422217 2.549937 0.000000 1.418570 2.468045 2.318079 0.000000 2.254971 3.630597 1.388961 2.291123 0.000000 2.253667 3.595859 2.290062 1.390225 1.430429 0.000000 2.406257 1.453285 3.184749 3.485470 4.355692 4.495971 0.000000 2.391845 1.498822 3.170706 3.450911 4.317984 4.448908 2.497534 0.000000 2.552160 3.117975 1.476534 3.732124 2.596822 3.740770 3.349940 3.367823 0.000000 2.543774 2.963486 3.730162 1.476443 3.743083 2.601902 3.945325 3.915760 5.065155 0.000000 3.681179 2.476314 4.388316 4.796715 5.656122 5.857673 1.408327 2.874206 4.224093 5.096943 0.000000 2.815001 2.483458 3.340396 3.622673 4.264005 4.404318 1.410625 3.778881 3.602656 4.154184 2.435475 0.000000 4.823695 3.751414 5.405306 5.882511 6.632806 6.879341 2.426732 4.265240 5.109762 6.149866 1.397190 2.797187 0.000000 4.203415 3.754445 4.599637 4.978386 5.501476 5.701719 2.427201 4.913262 4.610080 5.400392 2.798975 1.393916 2.415010 0.000000 5.041620 4.257415 5.500644 5.967333 6.576232 6.823207 2.809841 5.117692 5.280184 6.287960 2.428244 2.426980 1.396615 1.399461 0.000000 3.295487 4.639104 2.199452 3.317867 1.070475 2.224819 5.271998 5.231622 2.983859 4.734217 6.536669 5.080975 7.446279 6.215791 7.315925 0.000000 3.293134 4.587651 3.316678 2.199482 2.225239 1.070060 5.485808 5.430926 4.731011 2.990462 6.857949 5.298211 7.850393 6.542140 7.724347 2.660238 0.000000 2.894394 2.194936 3.214299 4.154083 4.488758 4.942164 2.776960 1.100012 2.917096 4.855398 2.939591 4.009907 4.223566 5.018790 5.114377 5.263112 5.970171 0.000000 2.519648 2.142628 3.232451 3.272758 4.130970 4.150704 3.428214 1.104292 3.657454 3.726665 3.961022 4.580954 5.354661 5.822038 6.152238 5.010073 5.039501 1.785387 0.000000 3.288059 2.114529 4.225298 4.190158 5.352295 5.335620 2.826651 1.103655 4.399118 4.315822 2.767533 4.207988 4.114212 5.184227 5.156032 6.299379 6.272067 1.797321 1.776781 0.000000 3.441914 4.168284 2.132026 4.432663 2.773403 4.124380 4.295992 4.460114 1.101123 5.849149 5.164753 4.297454 5.898997 5.159550 5.902541 2.755322 4.992028 3.958459 4.679662 5.495434 0.000000 2.813528 2.974411 2.151564 4.118080 3.385919 4.367397 2.726922 3.361976 1.100776 5.303882 3.434221 2.921004 4.145569 3.731723 4.278070 3.861097 5.390227 2.852604 3.959003 4.241636 1.767005 0.000000 2.998341 3.346449 2.143070 4.209289 3.224950 4.301152 3.778936 3.087475 1.099472 5.464187 4.425754 4.358607 5.431044 5.373216 5.847812 3.584552 5.282731 2.416300 3.253930 4.100687 1.768496 1.779542 0.000000 2.927817 3.070000 4.171288 2.140035 4.314491 3.271770 4.251857 3.628600 5.408958 1.100700 5.217791 4.774890 6.388765 6.034649 6.747889 5.309281 3.670405 4.657131 3.257524 3.871797 6.282560 5.686634 5.598116 0.000000 2.825818 2.859543 4.119150 2.143102 4.348855 3.358280 3.498462 4.011769 5.317202 1.101942 4.559537 3.603363 5.464646 4.703617 5.535617 5.366165 3.819944 4.960211 4.103206 4.240811 6.144468 5.329359 5.794587 1.766747 0.000000 3.448111 4.036696 4.445514 2.137783 4.136798 2.781587 4.950547 4.986104 5.865622 1.098575 6.135444 4.972823 7.119902 6.154618 7.138366 5.004434 2.757823 5.908483 4.706649 5.392103 6.535936 6.176389 6.319972 1.776559 1.777159 0.000000 4.044958 2.717105 4.793277 5.172931 6.097256 6.286310 2.179341 2.539713 4.578013 5.398829 1.086823 3.429648 2.146620 3.885549 3.403905 6.991220 7.295016 2.564269 3.609074 2.122721 5.582910 3.917634 4.520274 5.297374 4.961724 6.479647 0.000000 2.501329 2.719727 2.905438 3.009446 3.527245 3.580920 2.178847 4.136207 3.491789 3.679237 3.429603 1.091245 3.888351 2.152621 3.410971 4.311991 4.392958 4.444867 4.729249 4.729056 4.053667 3.077116 4.389600 4.483127 3.267118 4.346780 4.342640 0.000000 5.785822 4.623886 6.363251 6.869989 7.634640 7.901550 3.411764 4.893154 5.955711 7.074440 2.152653 3.886928 1.089745 3.403948 2.157572 8.439978 8.884202 4.770374 5.990897 4.565594 6.738808 4.980305 6.150672 7.214341 6.375985 8.063556 2.459659 4.978086 0.000000 4.848564 4.629738 5.112049 5.450750 5.816328 6.003478 3.413447 5.878929 5.178707 5.885471 3.889076 2.151264 3.403539 1.090101 2.159971 6.424778 6.736810 5.989241 6.724820 6.212734 5.553233 4.358336 6.060163 6.650602 5.184437 6.496457 4.975630 2.468795 4.305383 0.000000 6.102857 5.343796 6.501735 6.994001 7.541175 7.808759 3.896836 6.176432 6.209771 7.283038 3.412973 3.410647 2.159898 2.161135 1.086996 8.228445 8.679473 6.126395 7.223862 6.165848 6.739026 5.171308 6.792670 7.770913 6.480185 8.088009 4.297867 4.304721 2.488588 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15921 0.83100 0.82307 0.76733 0.96585 1.03213 1.06344 0.19503 0.21016 0.27120 1.15938 0.83074 0.83021 0.82728 0.85952 1.15026 0.98851 0.06255 0.29232 0.15873 1.17433 0.81421 0.75747 0.26090 0.89021 0.86918 0.82216 -0.00024 -0.04885 0.04373 1.17436 0.81420 0.76000 0.26615 0.85543 0.82382 0.89405 0.00817 -0.07514 0.08132 1.17430 0.81422 0.74474 0.52261 0.88869 0.88375 0.88055 0.16346 0.11410 0.25555 1.17429 0.81423 0.74462 0.51033 0.90041 0.89597 0.85748 0.20623 0.16635 0.16360 1.17442 0.81401 0.76924 0.32237 0.84686 0.83927 0.88267 -0.11177 0.13721 -0.10705 1.17427 0.81429 0.73530 0.71562 0.96283 0.85664 0.86317 0.24403 0.15217 0.14918 1.17413 0.81432 0.72164 0.71616 0.93561 0.89360 0.93032 0.23257 0.17008 0.23282 1.17414 0.81434 0.72367 0.70269 0.94018 0.90052 0.91409 0.23771 0.19519 0.19606 1.17429 0.81409 0.74795 0.52654 0.90744 0.83501 0.90864 0.03835 0.24462 0.19945 1.17431 0.81408 0.74992 0.52001 0.94492 0.81712 0.88326 0.13001 0.21854 0.10114 1.17439 0.81409 0.75495 0.52273 0.92935 0.80161 0.88903 0.11388 0.18996 0.04621 1.17439 0.81410 0.75594 0.51594 0.91540 0.80183 0.90179 -0.04474 0.21188 0.17881 1.17436 0.81416 0.75268 0.51785 0.93072 0.81194 0.88841 0.11474 0.17874 0.07667 0.52295 0.21980 0.52331 0.22043 0.51447 0.24861 0.50931 0.23761 0.51336 0.25523 0.50917 0.24813 0.50944 0.23697 0.51260 0.26310 0.51080 0.26201 0.50877 0.25015 0.51065 0.25320 0.52028 0.24213 0.51385 0.20818 0.51937 0.25362 0.51879 0.25079 0.51966 0.24829 -0.9072 1.1946 1.0764 1.8463 -89.0264 -86.9837 -84.1566 -1.8191 0.1810 2.9816 -2.3042 -0.2615 2.5657 -1.8191 0.1810 2.9816 -37.5471 1.9318 -5.9622 11.5779 0.2167 -14.7878 -5.0471 6.5527 -1.2116 -13.2453 -2600.5334 -814.0040 -754.2522 45.9772 -69.7884 96.7131 19.0719 -39.9121 43.6004 -588.5501 -551.3768 -258.0476 26.1685 -17.9332 54.1172 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 0 184.15249999999997 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,5,6,3,4,7,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31NNC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s11;s12;s13s14;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398697 0.000000 1.414614 2.491222 0.000000 1.414732 2.490591 2.328188 0.000000 2.249339 3.601713 1.397722 2.306361 0.000000 2.249416 3.601432 2.306570 1.397558 1.445925 0.000000 2.425073 1.412987 3.338707 3.342181 4.432821 4.434412 0.000000 2.458428 1.469206 3.386836 3.390138 4.491155 4.492699 2.530790 0.000000 2.549506 3.006090 1.500937 3.753020 2.646792 3.788690 3.626745 3.667004 0.000000 2.548902 3.003565 3.752699 1.501050 3.788807 2.647345 3.633296 3.671159 5.081624 0.000000 3.732268 2.461308 4.636547 4.636121 5.811409 5.811154 1.425625 2.927170 4.670960 4.669232 0.000000 2.826062 2.469126 3.464042 3.475928 4.304383 4.310290 1.426486 3.833233 3.851892 3.876050 2.456717 0.000000 4.883251 3.749290 5.693966 5.696369 6.813480 6.814672 2.458192 4.338643 5.649709 5.654791 1.411496 2.823799 0.000000 4.234617 3.751638 4.793981 4.805752 5.593387 5.599605 2.456131 4.986874 4.997637 5.023422 2.822226 1.408655 2.434586 0.000000 5.101795 4.267544 5.776166 5.783580 6.738909 6.742798 2.854570 5.208465 5.803821 5.820547 2.458598 2.459307 1.413091 1.415608 0.000000 3.303420 4.612349 2.211229 3.357909 1.089407 2.270115 5.393317 5.453140 3.033189 4.810937 6.760975 5.161337 7.712984 6.368526 7.560932 0.000000 3.303379 4.611726 3.358212 2.210821 2.270378 1.089381 5.395557 5.455352 4.810824 3.033748 6.760291 5.170462 7.714703 6.378653 7.567245 2.743738 0.000000 3.204447 2.141490 3.827618 4.340845 5.084731 5.334605 2.867588 1.108548 3.659420 4.745578 2.927483 4.206356 4.268445 5.218894 5.262441 5.948938 6.350399 0.000000 2.476434 2.092470 3.218713 3.230182 4.136608 4.142179 3.410729 1.100271 3.634035 3.653350 4.001204 4.560360 5.410010 5.829339 6.200163 5.036912 5.045439 1.792863 0.000000 3.201281 2.143075 4.335507 3.824098 5.328034 5.079002 2.881637 1.108617 4.743146 3.656266 2.942978 4.224195 4.288161 5.240642 5.284950 6.343192 5.942690 1.796599 1.792491 0.000000 3.444126 4.080605 2.138081 4.460434 2.801099 4.166951 4.657017 4.728022 1.102536 5.887508 5.714182 4.692889 6.607952 5.753722 6.640500 2.766943 5.071044 4.691232 4.581184 5.813196 0.000000 2.876536 2.979860 2.172708 4.156620 3.372770 4.378811 3.153406 3.813548 1.106686 5.350874 4.074000 3.241355 4.863208 4.194734 4.929754 3.812333 5.415762 3.676822 4.086771 4.819305 1.787061 0.000000 2.916452 3.073961 2.178538 4.189344 3.356341 4.383779 3.881310 3.266072 1.107634 5.400404 4.707029 4.454786 5.810418 5.607392 6.212384 3.772565 5.414940 3.047872 3.133426 4.373628 1.783938 1.782336 0.000000 2.919639 3.079918 4.190123 2.178553 4.381410 3.352705 3.898651 3.279166 5.403656 1.107711 4.717431 4.486623 5.828285 5.642306 6.240923 5.411531 3.766478 4.386119 3.161775 3.051376 6.276289 5.734987 5.501207 0.000000 2.871471 2.967882 4.154300 2.172722 4.380629 3.376900 3.153487 3.805943 5.346935 1.106602 4.062140 3.269417 4.861856 4.226020 4.946606 5.418628 3.819004 4.805747 4.094387 3.665827 6.217908 5.389263 5.723426 1.782280 0.000000 3.443865 4.077889 4.460858 2.138473 4.168195 2.802814 4.659685 4.735235 5.887889 1.102545 5.708657 4.711551 6.607798 5.774057 6.651490 5.072390 2.769066 5.819161 4.606673 4.690198 6.582436 6.218760 6.276568 1.783960 1.786991 0.000000 4.099598 2.707688 5.037689 5.032482 6.263857 6.261217 2.194298 2.575567 5.003164 4.990212 1.094109 3.455175 2.168813 3.916208 3.441946 7.227556 7.222946 2.387481 3.669979 2.395069 6.077903 4.539657 4.795213 4.792797 4.512758 6.062445 0.000000 2.479255 2.705170 2.896582 2.914847 3.467246 3.476714 2.186057 4.172447 3.538448 3.572454 3.449561 1.094359 3.918153 2.175995 3.449183 4.267593 4.282008 4.669668 4.672904 4.685188 4.235366 3.116002 4.331577 4.368346 3.158079 4.264862 4.364183 0.000000 5.852396 4.625444 6.678149 6.678585 7.842360 7.842533 3.445410 4.964634 6.542093 6.542622 2.166820 3.920094 1.096330 3.432268 2.178717 8.746060 8.746064 4.758337 6.063102 4.776731 7.504445 5.746227 6.587290 6.600761 5.738416 7.499703 2.479589 5.014453 0.000000 4.869090 4.629714 5.269401 5.284488 5.874144 5.882504 3.443330 5.953524 5.515486 5.548635 3.918379 2.163663 3.431487 1.096186 2.180471 6.536598 6.550640 6.224227 6.721940 6.246740 6.122539 4.713974 6.266382 6.306855 4.756760 6.151250 5.012386 2.490764 4.344068 0.000000 6.170730 5.362376 6.797547 6.805602 7.721001 7.725344 3.949403 6.277085 6.773548 6.792018 3.450958 3.451055 2.184173 2.186586 1.094833 8.500368 8.507586 6.283887 7.283505 6.307509 7.550627 5.842255 7.207043 7.237487 5.861895 7.563351 4.344058 4.352926 2.518185 2.520246 0.000000 1.0115591 0.4161983 0.4111668 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 38038 LenC2= 7109 LenP2D= 24006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.33D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.264875705712 -613.312887313863 -0.048011608151 -613.528958242444 -0.216070928581 -613.551238271383 -0.022280028939 -613.600837713204 -0.049599441821 -613.602051701187 -0.001213987983 -613.602167692385 -0.000115991198 -613.602185698839 -0.000018006454 -613.602197041164 -0.000011342325 -613.602197270081 -0.000000228917 -613.602197519021 -0.000000248939 -613.602197614966 -0.000000095946 -613.602197629858 -0.000000014891 -613.602197630544 -0.000000000686 -613.602197630607 -0.000000000063 -613.602197630618 -0.000000000011 -613.602197630607 0.000000000011 -613.602197631 17 6.108804405839e+02 -3.385856998123e+03 1.181056221437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56924388e-01 4.69996477e-01 4.23491245e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 7 6 6 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 0.018352985 -0.014566995 -0.009433889 -0.006303587 0.026865047 -0.004007693 -0.001498482 -0.007072334 0.003172724 0.000214149 0.008158361 -0.006644535 -0.003298296 -0.003335770 0.004346619 -0.003921318 0.002880932 0.001148464 0.013359683 -0.008141503 0.012055305 -0.001140888 -0.011598020 0.011943568 -0.006051493 0.010526363 -0.004085423 -0.006875807 -0.006773376 0.008180983 0.000690088 0.003164726 0.005996957 0.009611705 -0.004186871 -0.002246030 -0.007612129 0.004759547 0.003318928 -0.000961179 -0.003325123 -0.008640646 -0.010223654 -0.001478001 -0.005619134 0.006538011 0.007615083 -0.009891089 0.009538732 -0.010475523 -0.000560984 -0.002585689 0.003400587 -0.004116090 -0.001137856 -0.003410570 -0.003228691 0.000349409 0.002587893 0.001019439 0.002066322 -0.000682001 -0.000749834 -0.003331868 0.000622061 0.000466444 -0.000856563 0.005614245 0.003351116 -0.000086622 -0.000482580 0.005213141 -0.002698453 -0.001461514 0.000541614 0.002779004 -0.000336504 -0.001702947 0.000388669 0.001814747 0.003402509 0.002778382 -0.000232908 0.000871610 -0.003340984 0.001866545 0.001811510 0.000290021 -0.001790531 -0.003396529 -0.005032289 -0.000526012 -0.002517419 0.026865047 0.006381973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.611501623614 -613.611514880720 -0.000013257106 -613.611514768542 0.000000112178 -613.611514958343 -0.000000189801 -613.611514969643 -0.000000011300 -613.611514970950 -0.000000001306 -613.611514970967 -0.000000000017 -613.611514970964 0.000000000003 -613.611514971 8 6.104046585460e+02 -3.373274213052e+03 1.175013401738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15920 0.83102 0.82282 0.75943 0.96650 1.02159 1.07700 0.20433 0.17160 0.27456 1.15903 0.83123 0.80007 0.75214 0.87784 1.20711 1.00528 0.06862 0.34574 0.13646 1.17438 0.81421 0.75932 0.28301 0.87022 0.87827 0.81517 0.02262 -0.06411 0.06211 1.17438 0.81421 0.75941 0.28291 0.87145 0.80265 0.88928 0.02217 -0.08118 0.07948 1.17433 0.81426 0.74382 0.53103 0.88497 0.87510 0.87363 0.18782 0.08171 0.25226 1.17433 0.81426 0.74382 0.53095 0.88456 0.89924 0.85004 0.18646 0.17185 0.16322 1.17443 0.81409 0.77001 0.30229 0.84506 0.82341 0.89589 -0.14469 0.13143 -0.06254 1.17425 0.81438 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C C C C C C C H H H H H H H H H H H H H H H H -0.288046 -0.183524 0.384806 0.385241 -0.418917 -0.418708 0.450617 -0.665071 -0.796411 -0.795840 -0.390011 -0.366271 -0.216653 -0.219230 -0.269166 0.246076 0.246013 0.232124 0.250413 0.231948 0.238175 0.249383 0.225321 0.225259 0.248957 0.238090 0.237172 0.270269 0.219391 0.222357 0.226235 0.00000 -8.34529955e-02 3.50049564e-01 6.39167967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2121 0.8897 1.6246 1.8644 -90.6876 -86.9380 -83.6295 -0.4104 -0.8113 2.3771 -3.6026 0.1470 3.4555 -0.4104 -0.8113 2.3771 -36.8822 -0.0803 1.0175 14.2114 -4.8411 -11.8544 -3.9685 4.4282 0.2409 -13.4378 -2641.1752 -819.1397 -775.9878 -11.0153 -35.9816 -3.6766 7.6116 14.2989 30.3393 -595.9115 -562.3054 -260.1943 25.9628 2.4152 23.8262 0 -613.611515 6.074E-9 1.221E-5 -2.6784333,0.1093265,2.5691068,-0.3050947,-0.6032096,1.7672882 C01 [X(C13H16N2)] -0.083453 0.3500496 0.639168 @ -0.000017710 0.000002987 0.000004191 0.000019411 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-0.000000857 0.000000280 -0.000006078 0.000005175 -0.000001441 0.000002829 -0.000003720 0.000001664 -0.000003069 -0.000002827 184.15249999999997 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,5,6,3,4,7,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31NNC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s11;s12;s13s14;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244045 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,5,6,3,4,7,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31NNC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s11;s12;s13s14;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10054.inp" -scrdir="/scratch/" chk=000244045-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 000244045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 14 12 12 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 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 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 2 2 0 0 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 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| 0.000269 0.000055 0.083149 0.031126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300983e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.2446744563 182 424 182 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,5,6,3,4,7,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31NNC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s11;s12;s13s14;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398696 0.000000 1.414613 2.491222 0.000000 1.414732 2.490591 2.328188 0.000000 2.249339 3.601713 1.397723 2.306362 0.000000 2.249416 3.601432 2.306570 1.397558 1.445926 0.000000 2.425073 1.412987 3.338707 3.342180 4.432821 4.434411 0.000000 2.458427 1.469206 3.386836 3.390138 4.491155 4.492699 2.530790 0.000000 2.549505 3.006090 1.500937 3.753020 2.646792 3.788690 3.626745 3.667004 0.000000 2.548901 3.003564 3.752698 1.501050 3.788807 2.647345 3.633295 3.671159 5.081623 0.000000 3.732268 2.461308 4.636546 4.636120 5.811410 5.811154 1.425625 2.927171 4.670960 4.669232 0.000000 2.826063 2.469127 3.464042 3.475928 4.304383 4.310290 1.426487 3.833234 3.851892 3.876051 2.456717 0.000000 4.883251 3.749290 5.693966 5.696368 6.813480 6.814671 2.458192 4.338644 5.649709 5.654790 1.411496 2.823798 0.000000 4.234616 3.751637 4.793980 4.805752 5.593387 5.599605 2.456131 4.986874 4.997636 5.023421 2.822226 1.408654 2.434585 0.000000 5.101795 4.267544 5.776165 5.783579 6.738909 6.742798 2.854570 5.208466 5.803820 5.820546 2.458598 2.459307 1.413092 1.415608 0.000000 3.303420 4.612350 2.211229 3.357909 1.089407 2.270116 5.393317 5.453140 3.033188 4.810937 6.760975 5.161338 7.712983 6.368526 7.560932 0.000000 3.303380 4.611726 3.358212 2.210822 2.270378 1.089381 5.395557 5.455352 4.810824 3.033748 6.760291 5.170463 7.714703 6.378653 7.567245 2.743738 0.000000 3.204446 2.141490 3.827618 4.340845 5.084731 5.334605 2.867588 1.108548 3.659420 4.745577 2.927483 4.206356 4.268445 5.218894 5.262441 5.948937 6.350399 0.000000 2.476433 2.092470 3.218713 3.230183 4.136608 4.142179 3.410728 1.100270 3.634035 3.653350 4.001204 4.560361 5.410010 5.829339 6.200162 5.036913 5.045440 1.792862 0.000000 3.201281 2.143075 4.335507 3.824098 5.328034 5.079002 2.881636 1.108617 4.743145 3.656265 2.942978 4.224196 4.288162 5.240642 5.284951 6.343191 5.942690 1.796598 1.792490 0.000000 3.444125 4.080605 2.138081 4.460434 2.801099 4.166950 4.657017 4.728022 1.102535 5.887507 5.714182 4.692889 6.607952 5.753721 6.640500 2.766942 5.071043 4.691232 4.581183 5.813196 0.000000 2.876536 2.979860 2.172708 4.156620 3.372770 4.378811 3.153407 3.813548 1.106686 5.350874 4.074000 3.241356 4.863207 4.194733 4.929754 3.812333 5.415761 3.676823 4.086771 4.819305 1.787060 0.000000 2.916452 3.073961 2.178538 4.189344 3.356341 4.383779 3.881310 3.266072 1.107635 5.400404 4.707030 4.454787 5.810418 5.607392 6.212385 3.772564 5.414940 3.047872 3.133426 4.373628 1.783938 1.782336 0.000000 2.919639 3.079919 4.190123 2.178553 4.381411 3.352705 3.898651 3.279166 5.403656 1.107711 4.717431 4.486623 5.828285 5.642306 6.240923 5.411531 3.766478 4.386119 3.161775 3.051376 6.276289 5.734988 5.501208 0.000000 2.871471 2.967882 4.154299 2.172721 4.380629 3.376899 3.153487 3.805943 5.346935 1.106601 4.062140 3.269417 4.861857 4.226020 4.946606 5.418628 3.819005 4.805747 4.094387 3.665827 6.217907 5.389263 5.723425 1.782280 0.000000 3.443865 4.077889 4.460858 2.138473 4.168195 2.802814 4.659685 4.735234 5.887889 1.102545 5.708657 4.711551 6.607798 5.774056 6.651490 5.072390 2.769066 5.819160 4.606673 4.690198 6.582436 6.218760 6.276568 1.783959 1.786990 0.000000 4.099597 2.707687 5.037689 5.032482 6.263857 6.261217 2.194298 2.575568 5.003163 4.990212 1.094109 3.455175 2.168813 3.916208 3.441946 7.227556 7.222947 2.387481 3.669978 2.395070 6.077902 4.539657 4.795213 4.792797 4.512758 6.062445 0.000000 2.479255 2.705170 2.896581 2.914846 3.467246 3.476713 2.186057 4.172446 3.538447 3.572453 3.449560 1.094359 3.918153 2.175995 3.449183 4.267593 4.282008 4.669668 4.672904 4.685188 4.235365 3.116002 4.331577 4.368345 3.158079 4.264862 4.364183 0.000000 5.852396 4.625444 6.678149 6.678585 7.842361 7.842533 3.445410 4.964634 6.542093 6.542621 2.166820 3.920094 1.096330 3.432268 2.178717 8.746061 8.746064 4.758337 6.063102 4.776732 7.504445 5.746228 6.587290 6.600761 5.738416 7.499703 2.479590 5.014453 0.000000 4.869090 4.629714 5.269401 5.284487 5.874144 5.882503 3.443330 5.953524 5.515486 5.548634 3.918378 2.163663 3.431487 1.096186 2.180470 6.536598 6.550640 6.224226 6.721939 6.246740 6.122539 4.713974 6.266382 6.306855 4.756759 6.151249 5.012386 2.490765 4.344067 0.000000 6.170730 5.362376 6.797546 6.805601 7.721001 7.725343 3.949403 6.277085 6.773548 6.792017 3.450958 3.451054 2.184173 2.186586 1.094833 8.500368 8.507586 6.283887 7.283504 6.307509 7.550626 5.842255 7.207043 7.237487 5.861894 7.563350 4.344057 4.352926 2.518185 2.520245 0.000000 C13H16N2 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 0 184.15249999999997 AuxInfo=1/0/N:9,10,8,15,13,14,11,12,5,6,3,4,7,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31NNC3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4s5;s2;s2;s3;s4;s7;s7;s11;s12;s13s14;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0115592 0.4161983 0.4111668 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= 7503 NPrTT= 38038 LenC2= 7109 LenP2D= 24006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.33D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 181 181 181 181 181 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -613.284866424079 -613.323066094437 -0.038199670359 -613.540913569032 -0.217847474594 -613.565733025829 -0.024819456797 -613.610010129771 -0.044277103942 -613.611471965993 -0.001461836222 -613.611613107021 -0.000141141028 -613.611634129127 -0.000021022105 -613.611524627273 0.000109501853 -613.611524794961 -0.000000167687 -613.611525060449 -0.000000265488 -613.611525131448 -0.000000070999 -613.611525147678 -0.000000016230 -613.611525149202 -0.000000001524 -613.611525149355 -0.000000000153 -613.611525149350 0.000000000005 -613.611525149335 0.000000000015 -613.611525149 17 6.104045948471e+02 -3.373274084956e+03 1.175013290504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742783. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 3.26D+02 1.05D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 5.57D+01 2.66D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 3.16D-01 6.16D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 8.47D-05 9.49D-04. 54 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 2.34D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 2.67D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 8.89D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.964 0.483 121.689 7.268 1.455 137.964 332.760 1.509 202.887 22.147 5.510 271.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1896.300S 2018-01-19T21:57:26.000+01:00 -14.06213 -14.05354 -9.94775 -9.93553 -9.92136 -9.92134 -9.90143 -9.89991 -9.89879 -9.89492 -9.89324 -9.89317 -9.89197 -9.87844 -9.87821 -0.94839 -0.82957 -0.76326 -0.70177 -0.69618 -0.68027 -0.66534 -0.65044 -0.61285 -0.57666 -0.55642 -0.53817 -0.51420 -0.49725 -0.46726 -0.43525 -0.42812 -0.40522 -0.40341 -0.39702 -0.38007 -0.37860 -0.37047 -0.36785 -0.36464 -0.35938 -0.35300 -0.34035 -0.32765 -0.32200 -0.31420 -0.31139 -0.31029 -0.29420 -0.25742 -0.21987 -0.20526 -0.17261 -0.16855 -0.03172 -0.01742 0.00193 0.04884 0.06218 0.07700 0.08925 0.09333 0.10686 0.11093 0.12054 0.13407 0.13595 0.14359 0.14544 0.14841 0.14865 0.15180 0.16104 0.16386 0.16903 0.17300 0.17622 0.18117 0.19184 0.20826 0.21437 0.21769 0.22592 0.23192 0.23515 0.24670 0.25166 0.26064 0.27838 0.28368 0.29611 0.30021 0.32264 0.32450 0.33723 0.34555 0.35792 0.36096 0.36471 0.36861 0.37268 0.37572 0.38453 0.38939 0.40062 0.40331 0.41070 0.42207 0.42324 0.43283 0.43351 0.44550 0.44645 0.45186 0.47365 0.48399 0.50273 0.51483 0.52176 0.54236 0.55823 0.57328 0.58954 0.61301 0.62507 0.63564 0.63627 0.65872 0.66947 0.70043 0.71505 0.73129 0.76637 0.84114 0.85312 0.86180 0.89429 0.89693 0.91495 0.92379 0.94802 0.95394 0.97867 0.98773 0.99279 1.02585 1.03075 1.06492 1.07622 1.10115 1.10275 1.10979 1.11112 1.12135 1.13042 1.15317 1.17549 1.20349 1.23065 1.26124 1.31173 1.33336 1.36109 1.38148 1.44715 1.51448 1.55855 22.29536 22.39054 22.46440 22.54061 22.56132 22.56702 22.60680 22.64282 22.64454 22.67270 22.69538 22.76006 22.78202 31.51347 31.55537 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N C C 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 -0.288073 -0.183445 0.384821 0.385351 -0.418864 -0.418854 0.450417 -0.665111 -0.796397 -0.795874 -0.389984 -0.366303 -0.216595 -0.219294 -0.269138 0.246073 0.246050 0.232152 0.250411 0.231957 0.238179 0.249377 0.225311 0.225270 0.248977 0.238105 0.237254 0.270220 0.219394 0.222383 0.226230 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 N N C C C C C C C C C C C C C -0.288073 -0.183445 0.384821 0.385351 -0.172791 -0.172804 0.450417 0.049409 -0.083529 -0.083521 -0.152731 -0.096083 0.002800 0.003089 -0.042908 0.00000 9.21369055e-02 4.28954959e-02 7.26445260e-01 1.89963993e+02 4.82632578e-01 1.21688611e+02 7.26844017e+00 1.45488774e+00 1.37964347e+02 -7.5569 -0.0003 -0.0002 0.0006 6.3718 8.7058 23.6953 48.3017 59.2621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4279 48.2630 59.1910 87.6895 110.8520 119.3051 146.3229 165.5375 196.1899 225.3301 249.4689 283.4325 296.5774 360.0391 372.9310 413.5486 483.5357 511.6181 518.2663 583.5526 612.5253 622.3067 640.1482 665.2677 694.6482 715.9862 753.2800 769.5495 824.6935 835.6412 836.8716 882.1180 957.5645 961.8687 967.1429 976.9920 981.1527 1023.0828 1028.9187 1031.6872 1042.7807 1048.9326 1071.0794 1099.7092 1109.1713 1132.0583 1171.5085 1193.9408 1218.0983 1243.1864 1299.0702 1331.3602 1337.6792 1349.7766 1384.9137 1399.8999 1402.4457 1407.1845 1439.5537 1448.7887 1460.8959 1464.1653 1469.2495 1474.0126 1477.3193 1492.7644 1497.3885 1547.4026 1583.1253 1587.9351 1618.5691 2948.2469 2966.9224 2968.5029 3014.7752 3036.9707 3037.8523 3093.6989 3094.0250 3116.4282 3124.5288 3132.1478 3153.7002 3160.5472 3170.3813 3200.0791 3220.0342 3.5982 3.3249 3.4822 2.3830 1.1330 1.2560 2.1303 1.5530 1.9974 2.7785 3.3789 3.2643 3.4772 4.9567 3.4653 2.9624 3.0132 3.0433 4.6228 4.3686 6.3250 3.1899 5.4281 4.8817 2.0055 4.7331 1.7036 1.2209 1.2520 3.5226 1.3279 1.4430 2.1435 1.3958 1.6528 5.8182 1.2929 2.1455 1.3752 2.0830 1.4241 1.4563 2.5453 1.9629 1.2680 1.6925 1.0503 1.1139 1.4013 4.2116 3.1412 1.5139 3.2395 7.3646 7.0024 3.9655 1.2456 1.2478 1.2307 2.2741 1.0458 1.0543 1.0467 1.0939 1.2154 2.0444 1.2040 5.5747 6.3264 5.7262 6.0597 1.0376 1.0391 1.0389 1.1015 1.0974 1.0974 1.0965 1.0963 1.0958 1.0846 1.0889 1.0921 1.0945 1.1003 1.0928 1.1035 0.0012 0.0046 0.0072 0.0108 0.0082 0.0105 0.0269 0.0251 0.0453 0.0831 0.1239 0.1545 0.1802 0.3786 0.2840 0.2985 0.4151 0.4693 0.7316 0.8765 1.3982 0.7278 1.3106 1.2730 0.5702 1.4296 0.5695 0.4260 0.5017 1.4493 0.5479 0.6616 1.1580 0.7608 0.9109 3.2721 0.7333 1.3231 0.8578 1.3063 0.9124 0.9440 1.7204 1.3986 0.9191 1.2780 0.8493 0.9355 1.2250 3.8351 3.1233 1.5810 3.4153 7.9054 7.9130 4.5787 1.4434 1.4558 1.5027 2.8124 1.3150 1.3317 1.3312 1.4004 1.5629 2.6840 1.5906 7.8646 9.3420 8.5071 9.3533 5.3138 5.3891 5.3941 5.8986 5.9636 5.9671 6.1834 6.1837 6.2702 6.2387 6.2939 6.3998 6.4416 6.5159 6.5932 6.7414 0.2774 0.3261 0.0955 1.9486 0.4366 0.2959 2.2315 0.3681 0.8509 1.5536 4.2122 0.1313 3.3206 7.6183 0.0749 0.0078 5.1647 5.4340 12.6995 4.0457 0.3306 0.0049 0.3733 2.1651 30.3251 0.0009 85.7331 75.2354 0.0508 3.1837 0.0204 5.6709 3.8365 0.1879 0.1260 2.3405 0.5422 2.3048 31.0447 0.7493 0.3354 9.9188 1.1651 18.2802 0.0353 13.9015 0.3517 5.7602 5.4950 13.3829 24.4878 2.5852 66.1585 1.2156 10.6790 25.7387 13.7945 3.4664 0.0850 3.9215 1.5807 27.3427 3.5977 11.6756 6.7596 81.0344 80.9171 4.7693 5.2882 4.8371 148.4820 66.5502 64.3302 21.8487 37.1270 2.2689 38.8532 9.8092 30.4569 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