Gaussian 09 GINC-KIMIK2020 CBGUSER 000267568 EM64L-G09RevD.01 2-Mar-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 262.15349999999984 0 1 AuxInfo=1/0/N:20,19,17,14,13,15,12,18,16,7,10,11,8,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:33OOOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s8;s3s9;s10s11;s7;s13;s6s14;s1s4;s3;s2s5;s16;s18;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21902.inp" -scrdir="/scratch/" chk=000267568.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 000267568 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 16 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 9 10 11 12 13 13 14 14 15 16 17 17 17 18 19 19 19 20 20 20 9 16 10 18 11 17 16 18 8 15 8 9 13 10 11 12 12 21 14 22 15 23 24 19 25 26 27 20 28 29 30 31 32 33 1.396 1.4019 1.383 1.4194 1.3687 1.4517 1.2002 1.1958 1.3892 1.3269 1.4236 1.4222 1.4341 1.4406 1.398 1.3778 1.4218 1.0877 1.3687 1.0912 1.4383 1.088 1.0971 1.4883 1.0984 1.0942 1.0935 1.4834 1.1007 1.1024 1.1028 1.1028 1.1004 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 8 8 8 9 6 6 7 1 1 7 2 2 8 3 3 9 10 10 11 7 7 14 13 13 15 6 6 14 1 1 4 3 3 3 25 25 26 2 2 5 16 16 16 28 28 29 18 18 18 31 31 32 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 18 17 15 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 21 21 14 22 22 15 23 23 14 24 24 4 19 19 25 26 27 26 27 27 5 20 20 28 29 30 29 30 30 31 32 33 32 33 33 118.8126 120.803 117.6615 118.0631 118.9527 117.7079 123.3364 122.3178 119.5371 118.1439 118.3239 120.1795 121.3327 120.3672 116.9606 122.4198 114.9771 124.8377 120.1764 118.9663 119.8151 121.2185 119.4548 118.2207 122.3244 119.1615 121.8214 119.0171 123.2879 117.1012 119.6108 122.8053 106.8174 130.3698 101.3212 110.3748 110.2537 110.9846 111.1023 112.2884 121.2567 106.7482 131.8517 110.9392 110.3786 112.5126 107.3408 108.1786 107.2805 112.5124 111.3426 109.7999 108.5974 106.5809 107.7895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 18 18 10 10 17 17 11 11 11 15 15 8 8 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 1 1 7 7 2 2 8 8 3 3 9 9 7 7 22 22 13 13 23 23 1 1 1 4 4 4 2 2 2 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 9 9 16 16 10 10 18 18 11 11 17 17 17 8 8 15 15 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 7 11 4 19 8 12 5 20 9 12 25 26 27 7 10 14 24 6 10 6 10 1 11 1 11 14 22 14 22 2 12 2 12 3 12 3 12 11 21 11 21 10 21 10 21 15 23 15 23 6 24 6 24 28 29 30 28 29 30 31 32 33 31 32 33 -102.0146 82.5759 5.0568 -175.845 57.053 -128.5798 25.4468 -158.4193 -172.5727 8.5064 176.9227 59.2802 -65.3507 0.9174 -179.5034 -0.3028 179.6881 178.5162 -1.0685 -0.8737 179.5415 -174.5788 0.7752 4.7748 -179.8712 0.2064 -179.9071 -179.1547 0.7319 -4.8923 -178.9436 174.7043 0.653 -3.7185 175.257 -178.9873 -0.0118 -174.1404 5.7195 0.1019 179.9618 178.4391 -1.4187 -0.4294 179.7128 0.3663 -179.6374 -179.5154 0.481 -0.3369 179.6724 179.6666 -0.3241 -126.1172 115.0288 -4.7721 52.8879 -65.9661 174.2331 -22.2152 -144.3959 96.3094 153.3467 31.166 -88.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9477 LenP2D= 30657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.70D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00071 0.00498 0.00987 0.01460 0.01589 0.01723 0.01732 0.01774 0.01854 0.01886 0.01932 0.01944 0.01978 0.01988 0.02052 0.02118 0.02158 0.02256 0.02573 0.03350 0.03863 0.04464 0.04770 0.07345 0.07541 0.07666 0.07751 0.09933 0.10629 0.14821 0.15930 0.15999 0.16000 0.16002 0.16005 0.16007 0.16012 0.16043 0.16165 0.16501 0.16562 0.16841 0.22082 0.22507 0.23253 0.23522 0.24280 0.24520 0.24920 0.24988 0.25001 0.25026 0.25117 0.25203 0.25765 0.27348 0.28243 0.30977 0.33120 0.33352 0.33383 0.33463 0.33624 0.33652 0.33810 0.33877 0.34006 0.34237 0.34356 0.34484 0.34691 0.35072 0.35189 0.36636 0.37298 0.38426 0.39328 0.39611 0.39891 0.41261 0.42261 0.44343 0.45306 0.45665 0.46309 0.47982 0.48873 0.50536 0.52719 0.57873 0.95993 1.04608 RFO step: Lambda=-2.22467662D-07. 1 2 3 0.00205876 0.00000581 0.00000000 0.00000283 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.68844 2.70801 2.67317 2.71504 2.63273 2.77283 2.34340 2.34180 2.61502 2.54229 2.73798 2.69090 2.71079 2.71124 2.65831 2.63004 2.70061 2.06483 2.63507 2.06682 2.70852 2.06790 2.07155 2.85218 2.07731 2.08976 2.09140 2.84796 2.07785 2.08819 2.08264 2.08271 2.07787 2.08808 2.07117 2.06921 2.05950 2.05370 2.08800 2.04610 2.14906 2.14644 2.08019 2.05655 2.06922 2.09909 2.11258 2.08424 2.07179 2.12407 2.03212 2.16585 2.08514 2.09927 2.06723 2.11669 2.08112 2.07919 2.12286 2.08289 2.11430 2.08598 2.15583 2.02963 2.09772 2.15055 1.90073 2.23190 1.83081 1.93697 1.94073 1.91627 1.91467 1.92239 2.14479 1.90120 2.23686 1.91756 1.90269 1.93402 1.90504 1.92928 1.87439 1.93388 1.92175 1.89079 1.93077 1.87757 1.90797 -2.08608 1.12754 0.16796 -2.97095 1.08481 -2.13968 0.34960 -2.81796 -3.03082 0.12481 3.09186 1.02347 -1.12290 0.01979 -3.12648 0.00075 3.14084 3.11140 -0.02558 -0.02466 3.12155 -3.07550 -0.00650 0.06021 3.12921 0.00887 -3.13861 -3.12698 0.00873 -0.04799 -3.10412 3.08917 0.03304 -0.02837 3.09987 -3.09612 0.03212 -3.06476 0.07574 -0.00805 3.13246 3.10214 -0.03833 -0.02501 3.11770 0.00986 -3.13831 -3.12569 0.00933 -0.01568 3.12747 3.13238 -0.00766 -2.88377 1.31252 -0.74675 0.26066 -1.82624 2.39768 -0.71398 -2.85565 1.34183 2.39987 0.25821 -1.82750 0.00017 0.00003 -0.00005 0.00009 0.00011 0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00004 -0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00006 -0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00017 0.00027 -0.00014 -0.00027 0.00019 0.00006 0.00010 0.00019 0.00008 -0.00003 -0.00007 -0.00003 0.00006 -0.00002 0.00005 0.00006 -0.00009 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00004 0.00009 -0.00002 0.00003 -0.00004 0.00000 0.00002 -0.00005 -0.00019 0.00005 -0.00013 0.00000 0.00006 0.00002 -0.00008 -0.00002 -0.00006 0.00009 0.00030 -0.00013 -0.00015 -0.00001 0.00011 -0.00011 -0.00008 -0.00005 0.00013 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00007 -0.00003 0.00003 0.00001 -0.00003 -0.00010 -0.00001 0.00011 0.00002 0.00005 -0.00006 0.00006 -0.00003 -0.00004 0.00000 0.00025 -0.00026 -0.00006 -0.00021 0.00009 -0.00007 0.00022 0.00003 -0.00003 -0.00018 0.00006 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0.00001 0.00001 -0.00002 -0.00001 -0.00009 0.00011 0.00003 0.00002 -0.00005 0.00003 -0.00010 0.00007 -0.00003 -0.00005 0.00008 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00001 -0.00005 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00023 -0.00014 0.00020 -0.00029 0.00002 0.00016 0.00000 -0.00014 0.00008 0.00005 -0.00016 -0.00001 -0.00007 -0.00044 -0.00065 -0.00019 -0.00017 0.00018 0.00037 0.00128 0.00205 -0.00143 -0.00142 -0.00145 0.00016 0.00018 -0.00058 0.00061 0.00021 0.00018 0.00016 0.00013 -0.00008 -0.00002 -0.00002 0.00003 -0.00006 -0.00016 -0.00012 -0.00021 -0.00016 -0.00018 -0.00013 -0.00016 0.00061 -0.00011 0.00056 -0.00017 -0.00006 -0.00018 -0.00003 -0.00015 -0.00059 -0.00047 0.00020 0.00032 -0.00032 -0.00026 -0.00022 -0.00016 0.00067 -0.00056 0.00061 -0.00062 -0.00256 -0.00294 -0.00302 -0.00278 -0.00317 -0.00324 0.00241 0.00220 0.00248 0.00262 0.00240 0.00268 0.00014 0.00031 -0.00015 -0.00012 0.00030 0.00007 0.00005 0.00014 0.00002 0.00002 0.00004 -0.00008 0.00002 -0.00001 0.00000 0.00009 -0.00014 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00004 -0.00003 -0.00041 -0.00008 -0.00023 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00020 -0.00014 -0.00004 0.00001 0.00006 -0.00007 -0.00007 -0.00004 0.00011 -0.00002 -0.00006 0.00008 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00005 -0.00007 -0.00002 0.00008 0.00002 0.00003 0.00000 0.00006 -0.00008 -0.00003 0.00000 0.00019 -0.00019 -0.00006 0.00002 -0.00005 0.00012 -0.00007 0.00004 0.00013 -0.00018 -0.00008 0.00003 0.00024 -0.00014 0.00063 0.00027 -0.00152 -0.00139 -0.00001 -0.00006 -0.00008 -0.00015 0.00467 0.00525 -0.00437 -0.00447 -0.00446 0.00008 0.00030 -0.00057 0.00067 0.00030 0.00008 0.00028 0.00006 -0.00017 0.00019 -0.00015 0.00021 -0.00015 -0.00028 -0.00017 -0.00029 -0.00035 -0.00031 -0.00014 -0.00010 0.00051 -0.00005 0.00012 -0.00043 -0.00010 -0.00044 -0.00014 -0.00048 -0.00019 0.00016 0.00041 0.00076 -0.00029 -0.00020 -0.00017 -0.00007 0.00069 -0.00060 0.00060 -0.00069 -0.00052 -0.00065 -0.00069 -0.00039 -0.00052 -0.00055 0.00225 0.00225 0.00257 0.00218 0.00217 0.00250 2.68858 2.70833 2.67303 2.71492 2.63303 2.77290 2.34345 2.34194 2.61503 2.54231 2.73801 2.69082 2.71081 2.71123 2.65831 2.63013 2.70048 2.06484 2.63507 2.06683 2.70851 2.06790 2.07154 2.85215 2.07731 2.08975 2.09144 2.84793 2.07785 2.08816 2.08266 2.08268 2.07791 2.08806 2.07076 2.06913 2.05927 2.05371 2.08799 2.04608 2.14910 2.14643 2.08014 2.05661 2.06942 2.09895 2.11254 2.08425 2.07185 2.12399 2.03204 2.16581 2.08524 2.09924 2.06716 2.11678 2.08115 2.07919 2.12282 2.08288 2.11427 2.08602 2.15583 2.02958 2.09777 2.15048 1.90071 2.23199 1.83083 1.93700 1.94072 1.91633 1.91459 1.92236 2.14479 1.90139 2.23666 1.91750 1.90271 1.93398 1.90516 1.92921 1.87443 1.93401 1.92157 1.89071 1.93080 1.87781 1.90783 -2.08544 1.12781 0.16644 -2.97235 1.08480 -2.13974 0.34952 -2.81812 -3.02616 0.13006 3.08749 1.01899 -1.12736 0.01986 -3.12618 0.00018 3.14151 3.11169 -0.02551 -0.02438 3.12161 -3.07567 -0.00631 0.06006 3.12942 0.00871 -3.13889 -3.12715 0.00843 -0.04835 -3.10443 3.08902 0.03294 -0.02786 3.09983 -3.09600 0.03168 -3.06486 0.07531 -0.00819 3.13198 3.10195 -0.03818 -0.02460 3.11846 0.00957 -3.13850 -3.12585 0.00926 -0.01499 3.12687 3.13298 -0.00835 -2.88429 1.31187 -0.74743 0.26027 -1.82676 2.39713 -0.71173 -2.85340 1.34440 2.40205 0.26038 -1.82500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000026 0.009840 0.002059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.001010e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 6 6 7 7 7 8 9 10 11 12 13 13 14 14 15 16 17 17 17 18 19 19 19 20 20 20 9 16 10 18 11 17 16 18 8 15 8 9 13 10 11 12 12 21 14 22 15 23 24 19 25 26 27 20 28 29 30 31 32 33 1.4227 1.433 1.4146 1.4367 1.3932 1.4673 1.2401 1.2392 1.3838 1.3453 1.4489 1.424 1.4345 1.4347 1.4067 1.3918 1.4291 1.0927 1.3944 1.0937 1.4333 1.0943 1.0962 1.5093 1.0993 1.1059 1.1067 1.5071 1.0995 1.105 1.1021 1.1021 1.0996 1.105 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 8 8 8 9 6 6 7 1 1 7 2 2 8 3 3 9 10 10 11 7 7 14 13 13 15 6 6 14 1 1 4 3 3 3 25 25 26 2 2 5 16 16 16 28 28 29 18 18 18 31 31 32 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 18 17 15 9 13 13 7 10 10 7 11 11 8 12 12 9 12 12 11 21 21 14 22 22 15 23 23 14 24 24 4 19 19 25 26 27 26 27 27 5 20 20 28 29 30 29 30 30 31 32 33 32 33 33 118.6695 118.5569 118.0004 117.6683 119.6338 117.2331 123.1323 122.9819 119.186 117.8316 118.5576 120.2688 121.042 119.4182 118.7049 121.7 116.4317 124.0939 119.4696 120.2791 118.4434 121.2775 119.2392 119.1288 121.6311 119.3405 121.1403 119.5181 123.5201 116.2892 120.1907 123.2173 108.9039 127.8786 104.8977 110.9804 111.1955 109.7939 109.7027 110.1448 122.8874 108.9306 128.1626 109.8681 109.0162 110.8115 109.1506 110.5396 107.3945 110.8031 110.1081 108.3342 110.6248 107.5769 109.3186 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 18 18 10 10 17 17 11 11 11 15 15 8 8 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 1 1 7 7 2 2 8 8 3 3 9 9 7 7 22 22 13 13 23 23 1 1 1 4 4 4 2 2 2 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 9 9 16 16 10 10 18 18 11 11 17 17 17 8 8 15 15 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 7 11 4 19 8 12 5 20 9 12 25 26 27 7 10 14 24 6 10 6 10 1 11 1 11 14 22 14 22 2 12 2 12 3 12 3 12 11 21 11 21 10 21 10 21 15 23 15 23 6 24 6 24 28 29 30 28 29 30 31 32 33 31 32 -119.5234 64.603 9.6236 -170.2231 62.1552 -122.5948 20.0307 -161.4573 -173.6535 7.1509 177.1505 58.6403 -64.3375 1.1337 -179.134 0.0429 179.957 178.2699 -1.4658 -1.4127 178.8516 -176.213 -0.3726 3.45 179.2904 0.508 -179.8294 -179.1625 0.5001 -2.7499 -177.8528 176.9962 1.8932 -1.6253 177.6097 -177.3948 1.8401 -175.5981 4.3398 -0.4613 179.4766 177.7398 -2.1963 -1.4329 178.631 0.5651 -179.8117 -179.0887 0.5345 -0.8984 179.1907 179.4722 -0.4387 -165.2279 75.2017 -42.7854 14.9346 -104.6358 137.3771 -40.9082 -163.6167 76.8812 137.5027 14.7941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:20,19,17,14,13,15,12,18,16,7,10,11,8,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:33OOOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s8;s3s9;s10s11;s7;s13;s6s14;s1s4;s3;s2s5;s16;s18;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.561104 0.000000 2.679075 4.823133 0.000000 2.286666 6.268154 3.370917 0.000000 6.411703 2.281643 6.027713 6.418932 0.000000 4.880653 2.826560 5.592165 5.707066 3.060205 0.000000 2.419758 3.726419 3.660925 3.536325 4.399269 2.464009 0.000000 3.715226 2.450025 4.203286 4.615772 3.190583 1.389232 1.423626 0.000000 1.395970 4.170822 2.333122 2.735094 5.086687 3.741371 1.422182 2.451435 0.000000 4.185188 1.383039 3.696538 4.959591 2.795524 2.445111 2.456991 1.440604 2.791819 0.000000 2.421826 3.656826 1.368656 3.324182 4.846336 4.227160 2.458602 2.838821 1.397990 2.411903 0.000000 3.720851 2.353471 2.473499 4.449630 3.784123 3.718560 2.852279 2.470169 2.444243 1.377757 1.421843 0.000000 2.874592 4.894402 4.846594 3.911001 5.257930 2.834834 1.434149 2.445838 2.514189 3.758201 3.788227 4.285662 0.000000 4.240637 5.064005 6.056657 5.117314 5.150050 2.434005 2.420884 2.769986 3.742852 4.210437 4.878805 5.073008 1.368720 0.000000 5.055814 4.152625 6.333906 5.884165 4.128669 1.326911 2.774813 2.329180 4.194557 3.646288 5.017502 4.798454 2.420879 1.438308 0.000000 1.401905 6.435142 3.160601 1.200160 6.929618 5.754326 3.355434 4.627713 2.408406 5.063087 3.206707 4.519492 3.627236 4.951090 5.857413 0.000000 4.126699 5.066356 1.451698 4.478545 6.315936 6.465093 4.867797 5.110810 3.663715 4.237987 2.413597 2.863078 6.157758 7.288243 7.380026 4.464019 0.000000 6.489313 1.419354 5.945755 6.873240 1.195817 2.935288 4.437292 3.072147 5.106068 2.436768 4.748903 3.512707 5.397203 5.293220 4.168963 7.214217 6.175547 0.000000 2.321157 7.788344 4.123484 2.443239 8.390840 6.990306 4.559555 5.915495 3.643935 6.408345 4.432956 5.817989 4.569218 5.866674 6.948135 1.488320 5.370166 8.632298 0.000000 7.749846 2.329952 7.133377 8.310871 2.449031 3.829061 5.646947 4.230337 6.365894 3.618821 5.969925 4.660210 6.527498 6.254041 4.972066 8.581018 7.257643 1.483450 9.963361 0.000000 4.609407 2.564221 2.774306 5.188966 4.071224 4.582639 3.939918 3.450475 3.435304 2.138121 2.192700 1.087715 5.373060 6.128855 5.751869 5.318590 2.577686 3.703547 6.575314 4.689445 0.000000 2.533828 5.852145 4.951199 3.577552 6.237182 3.925744 2.174257 3.429201 2.741117 4.626987 4.132666 4.919128 1.091162 2.158984 3.432560 3.101799 6.354370 6.420345 3.773927 7.587145 5.994374 0.000000 4.933509 6.112964 6.989565 5.730994 6.066480 3.391943 3.425274 3.856213 4.656917 5.296788 5.874829 6.147587 2.151129 1.087951 2.184136 5.526342 8.271904 6.257834 6.260426 7.149873 7.209460 2.525838 0.000000 6.132830 4.772579 7.410365 6.902083 4.511113 2.071379 3.871874 3.317034 5.291240 4.514956 6.080384 5.755916 3.409780 2.198097 1.097074 6.906040 8.417184 4.546805 7.964053 5.106828 6.650897 4.341007 2.508118 0.000000 4.450176 6.157977 1.984924 4.686531 7.366006 7.427828 5.633454 6.051520 4.311117 5.283296 3.246439 3.918258 6.821118 8.035544 8.262639 4.595089 1.098388 7.265154 5.245107 8.355924 3.673381 6.864067 8.966866 9.324112 0.000000 4.587044 4.885215 2.100219 4.474678 5.813115 6.435878 5.041660 5.135321 3.971318 4.168419 2.709730 2.865617 6.359566 7.415437 7.407222 4.744262 1.094247 5.809915 5.808099 6.944607 2.446628 6.635509 8.417432 8.410009 1.806842 0.000000 4.674694 4.800189 2.098143 5.379038 6.359372 6.485920 5.141495 5.191307 4.070468 4.170097 2.750266 2.837474 6.485173 7.530768 7.488342 5.257443 1.093490 6.018401 6.140485 6.924855 2.322244 6.781450 8.546575 8.485368 1.807493 1.816790 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85933 0.94550 0.89460 1.01487 1.26903 1.17282 0.18782 0.45779 0.34917 1.13228 0.85936 0.94296 0.89057 1.01027 1.25581 1.19687 0.18221 0.44890 0.37829 1.13227 0.85939 0.94305 0.89173 1.17192 0.97716 1.30469 0.35978 0.13026 0.46907 1.13246 0.85919 0.97733 0.82936 1.28281 1.01901 1.10779 0.38239 0.34264 0.23313 1.13246 0.85918 0.97738 0.83217 1.28400 1.02822 1.09843 0.37900 0.34607 0.21918 1.15972 0.83032 0.88537 0.74540 1.15644 0.94759 0.83156 0.26348 -0.10968 0.27811 1.17429 0.81379 0.75501 0.42757 0.92163 0.92556 0.78957 -0.30342 -0.12866 0.21677 1.17427 0.81379 0.75501 0.41618 0.89945 0.88917 0.82451 0.15508 0.03219 0.22303 1.17424 0.81385 0.75655 0.34393 0.75689 0.94254 0.89223 -0.04966 0.12339 0.20288 1.17437 0.81380 0.77118 0.31383 0.77308 0.95461 0.82873 -0.09540 -0.08750 0.17658 1.17436 0.81384 0.77375 0.30355 0.88206 0.86076 0.82464 0.00873 -0.07478 0.19817 1.17423 0.81400 0.74294 0.57223 0.90255 0.94782 0.82099 0.13785 0.17010 0.27566 1.17436 0.81400 0.75712 0.52337 0.96385 0.91654 0.74453 0.16503 0.01133 0.21965 1.17437 0.81410 0.75574 0.51821 0.91640 0.95216 0.75889 -0.06733 0.12623 0.24119 1.17440 0.81415 0.76970 0.50300 0.93444 0.90343 0.75376 0.17189 0.14760 0.21703 1.17462 0.81400 0.81411 0.20160 0.89849 0.73518 0.82795 0.07293 0.13788 0.06992 1.17433 0.81425 0.75237 0.68691 0.97371 0.69860 0.97802 0.20815 0.06503 0.18096 1.17464 0.81393 0.81620 0.20374 0.88867 0.72322 0.83687 0.08212 0.12926 0.07028 1.17414 0.81434 0.72769 0.70720 0.87609 0.93755 0.94728 0.14932 0.22148 0.22129 1.17414 0.81434 0.72780 0.70505 0.87797 0.94453 0.93859 0.14889 0.23125 0.20986 0.51179 0.21561 0.51483 0.22666 0.51637 0.25041 0.51676 0.24124 0.51328 0.23974 0.51534 0.24941 0.51723 0.25670 0.50436 0.25054 0.50259 0.24488 0.50515 0.22731 0.50444 0.23552 0.50570 0.25467 0.49961 0.23496 1.3666 -1.0330 2.9587 3.4188 -96.2508 -88.8697 -129.0634 2.7136 -1.6711 -2.9362 8.4772 15.8583 -24.3354 2.7136 -1.6711 -2.9362 14.8111 3.1236 51.8872 14.9943 9.2674 30.6315 3.1975 6.5927 11.5162 -5.6436 -3983.4147 -1835.8160 -467.5515 199.3087 -69.4667 35.9595 24.1063 -49.5446 61.2125 -1121.3860 -1002.1352 -462.9014 14.4647 -7.8881 59.0240 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 0 262.15349999999984 AuxInfo=1/0/N:20,19,17,14,13,15,12,18,16,7,10,11,8,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:33OOOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s8;s3s9;s10s11;s7;s13;s6s14;s1s4;s3;s2s5;s16;s18;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656452 0.000000 2.744254 4.905077 0.000000 2.353365 6.328025 3.032002 0.000000 6.377347 2.352323 6.010709 6.417980 0.000000 4.934414 2.805063 5.639796 6.027774 3.134959 0.000000 2.447136 3.766520 3.702673 3.811380 4.384640 2.489389 0.000000 3.773975 2.460329 4.257040 4.850494 3.209387 1.383806 1.448875 0.000000 1.422659 4.236069 2.380031 2.809315 5.052759 3.768014 1.423962 2.483379 0.000000 4.244760 1.414582 3.745036 5.014363 2.821005 2.430984 2.469554 1.434726 2.823149 0.000000 2.453635 3.729593 1.393182 3.160837 4.826697 4.248985 2.464222 2.866283 1.406716 2.446434 0.000000 3.755513 2.414374 2.493072 4.320424 3.782182 3.713664 2.844448 2.468589 2.449328 1.391755 1.429103 0.000000 2.889454 4.921551 4.892868 4.353947 5.236431 2.861081 1.434489 2.461544 2.513634 3.764835 3.794207 4.277974 0.000000 4.281896 5.071985 6.121251 5.619590 5.152302 2.448236 2.440545 2.779568 3.765446 4.214093 4.903658 5.075505 1.394419 0.000000 5.100792 4.150205 6.392221 6.316719 4.188760 1.345322 2.797443 2.335326 4.219147 3.647897 5.043979 4.803444 2.440768 1.433288 0.000000 1.433019 6.514403 2.969545 1.240075 6.919799 5.966346 3.533273 4.790023 2.456351 5.120627 3.113626 4.458762 3.913721 5.276373 6.134188 0.000000 4.207867 5.135002 1.467321 4.089529 6.305633 6.504898 4.914771 5.159512 3.720711 4.280537 2.452232 2.889451 6.211241 7.354946 7.436352 4.271864 0.000000 6.524468 1.436736 5.966104 6.903159 1.239229 2.976718 4.457818 3.091158 5.122064 2.451190 4.765514 3.523405 5.414738 5.314862 4.215612 7.253705 6.183021 0.000000 2.394372 7.907979 3.999797 2.472684 8.408539 7.225513 4.750653 6.101499 3.727412 6.502651 4.400269 5.806466 4.866537 6.212632 7.245209 1.509310 5.224359 8.710077 0.000000 7.878907 2.395913 7.247536 8.390229 2.472839 3.886458 5.736064 4.301726 6.468081 3.701938 6.078211 4.759992 6.602015 6.306967 5.030302 8.693188 7.349392 1.507074 10.126083 0.000000 4.652355 2.607990 2.786318 4.967864 4.065620 4.570079 3.936884 3.444796 3.447681 2.139976 2.204016 1.092662 5.369984 6.132067 5.753772 5.212954 2.589655 3.696965 6.520761 4.772994 0.000000 2.552836 5.895796 5.018017 4.076516 6.203333 3.954753 2.186639 3.456935 2.755414 4.649864 4.155107 4.928859 1.093714 2.177219 3.447556 3.443353 6.432886 6.438532 4.130625 7.667202 6.010893 0.000000 4.965565 6.126664 7.055938 6.286195 6.074223 3.416709 3.445236 3.872472 4.677721 5.307069 5.900804 6.154703 2.172568 1.094285 2.190273 5.880920 8.343175 6.287731 6.643029 7.205024 7.218095 2.533931 0.000000 6.178120 4.749366 7.464484 7.360238 4.590938 2.077962 3.893537 3.315841 5.314645 4.507278 6.103420 5.755361 3.434513 2.199146 1.096215 7.198102 8.466439 4.593409 8.281468 5.141414 6.644681 4.360217 2.523719 0.000000 4.599652 6.232953 2.047140 4.297284 7.353555 7.503569 5.731759 6.137493 4.423081 5.345807 3.321320 3.959736 6.935746 8.160454 8.364151 4.434343 1.099263 7.273534 5.121497 8.444144 3.683129 7.013401 9.100222 9.417245 0.000000 4.679091 4.928655 2.130236 4.116411 5.774340 6.482618 5.102668 5.189087 4.040378 4.203171 2.755776 2.883357 6.431313 7.498655 7.477184 4.596687 1.105852 5.778983 5.704276 6.971767 2.428517 6.734483 8.508310 8.472941 1.804051 0.000000 4.772537 4.863499 2.133570 5.043558 6.374973 6.505745 5.182535 5.226509 4.132423 4.205723 2.799391 2.871312 6.529992 7.581502 7.525069 5.096777 1.106722 6.039190 6.025177 7.041081 2.347657 6.853879 8.601934 8.510630 1.803753 1.814036 0.000000 3.335907 8.657774 4.707721 2.657867 8.942603 7.990896 5.562919 6.887518 4.574933 7.267894 5.180477 6.552801 5.630910 6.931679 7.984582 2.148267 5.796636 9.360160 1.099549 10.816670 7.217158 4.869516 7.304382 9.000148 5.592760 6.149542 6.701297 0.000000 2.766183 8.112015 3.779138 3.080122 8.865541 7.697051 5.211902 6.495544 4.031068 6.734534 4.454309 5.881825 5.497665 6.873419 7.829236 2.141485 4.876368 9.048236 1.105022 10.421444 6.481688 4.836233 7.368870 8.888801 4.609026 5.515845 5.608566 1.796459 0.000000 2.538343 8.183386 4.689658 3.254376 8.712535 7.158453 4.735981 6.163012 3.951101 6.770013 4.875146 6.248289 4.557515 5.830129 6.995645 2.162083 6.020078 8.982523 1.102088 10.358256 7.067086 3.662149 6.115642 7.981744 6.002321 6.552225 6.719057 1.809403 1.778710 0.000000 8.182567 2.526540 7.233175 8.738149 3.254098 4.579155 6.197979 4.791690 6.762376 3.940000 6.181701 4.786864 7.194954 7.027039 5.801353 9.014901 7.157844 2.160036 10.424956 1.102121 4.586344 8.235879 7.972223 5.988435 8.234895 6.814150 6.708093 11.149742 10.610067 10.707837 0.000000 8.661472 3.336731 8.039561 8.965826 2.663995 4.613721 6.512013 5.107535 7.263986 4.565773 6.889183 5.588003 7.312089 6.942916 5.649301 9.376653 8.094326 2.149352 10.841995 1.099560 5.562667 8.372398 7.782763 5.648996 9.176883 7.600954 7.853391 11.463749 11.195529 11.100550 1.810370 0.000000 7.982650 2.772354 7.644043 8.749477 3.071607 3.562603 5.705409 4.262554 6.606951 3.955649 6.396190 5.166143 6.401505 5.925711 4.561690 8.924636 7.898286 2.130698 10.304056 1.104967 5.337136 7.490468 6.745577 4.507850 8.996574 7.641169 7.558981 11.051286 10.618051 10.421755 1.780770 1.798294 0.000000 0.5332679 0.2403430 0.1820274 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9447 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.74D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -970.583561988814 -970.500811461120 0.082750527694 -970.789276933452 -0.288465472332 -970.877064348501 -0.087787415049 -970.932397103867 -0.055332755366 -970.936054430800 -0.003657326933 -970.936313642106 -0.000259211306 -970.936448706992 -0.000135064886 -970.936461601270 -0.000012894278 -970.936477884138 -0.000016282867 -970.936477479359 0.000000404779 -970.936478278872 -0.000000799514 -970.936478350413 -0.000000071541 -970.936478377209 -0.000000026796 -970.936478378622 -0.000000001413 -970.936478378694 -0.000000000072 -970.936478378699 -0.000000000005 -970.936478378701 -0.000000000001 -970.936478379 18 9.675093741702e+02 -5.361032490088e+03 1.877433264263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.37669664e-01 -4.06399392e-01 1.16403077e+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 8 8 8 8 8 7 6 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 0.000215652 0.003429015 0.016888470 -0.005849095 -0.003589620 0.016594894 0.009978040 -0.002698851 0.000382741 -0.017277270 -0.016338830 -0.062740811 0.013235943 0.016007209 -0.067080589 -0.007281011 -0.016053534 0.001859783 0.009262518 -0.003505694 0.000805212 -0.014325384 -0.001419731 -0.000952993 -0.015335692 0.009051904 -0.000164690 0.002323803 0.010518243 -0.001449089 -0.001888835 0.009119857 -0.000406534 0.011559346 -0.003650195 -0.000156218 0.014774133 -0.014398775 0.001757399 -0.015161205 0.012452905 -0.002227580 0.004833883 0.013133911 -0.000596162 0.019839671 0.012858160 0.049292844 0.014188373 0.000353940 0.001656390 -0.011300478 -0.015242105 0.052244023 0.020623563 0.003253747 0.004729858 -0.022318756 0.000942452 0.003501512 -0.002634128 -0.001866972 0.000202521 0.001713090 0.001670321 0.000311265 0.001512496 0.004039827 -0.000278879 -0.000334710 -0.000638287 0.000218658 -0.003187840 -0.007978456 -0.000121770 -0.004261232 -0.004258425 -0.004997342 -0.005297635 -0.005387000 0.004482944 0.000658306 0.000020003 -0.003492723 0.000186007 -0.001675434 -0.002451572 -0.003551607 -0.000904922 -0.002249346 0.003764440 0.000277777 -0.001748253 -0.000277231 0.001480833 -0.002501567 0.001612845 0.000996727 -0.001312393 0.067080589 0.014225991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.952011650456 -970.952044785179 -0.000033134724 -970.952040721171 0.000004064008 -970.952045257789 -0.000004536618 -970.952045329164 -0.000000071375 -970.952045353862 -0.000000024698 -970.952045355269 -0.000000001407 -970.952045355344 -0.000000000075 -970.952045355370 -0.000000000026 -970.952045355375 -0.000000000005 -970.952045355 10 9.665505740599e+02 -5.328680369632e+03 1.861901790636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V -18.816198 -18.809565 -18.808573 -18.769914 -18.762920 -14.006443 -10.039590 -10.034028 -9.986623 -9.979018 -9.973785 -9.962378 -9.952704 -9.942439 -9.938310 -9.928373 -9.927224 -9.922275 -9.913941 -9.905796 -1.018384 -1.010901 -0.985884 -0.947148 -0.942635 -0.873142 -0.788913 -0.743857 -0.713290 -0.701643 -0.693614 -0.674485 -0.647259 -0.602022 -0.589390 -0.577003 -0.545752 -0.512771 -0.491733 -0.489498 -0.459379 -0.443533 -0.439542 -0.435656 -0.427000 -0.423530 -0.417012 -0.412704 -0.407007 -0.404946 -0.393447 -0.386090 -0.378340 -0.367967 -0.366078 -0.358635 -0.349519 -0.347229 -0.339351 -0.336316 -0.327617 -0.319015 -0.301432 -0.286899 -0.278072 -0.271783 -0.258764 -0.237792 -0.234814 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1.000947 1.021894 1.037669 1.055003 1.063504 1.072714 1.076763 1.079631 1.089227 1.117242 1.122744 1.138811 1.161161 1.177951 1.214885 1.241939 1.258572 1.288150 1.298929 1.378855 1.405644 1.494344 1.662756 1.677545 1.716700 1.758888 1.818970 22.267024 22.363584 22.377746 22.453102 22.503653 22.536332 22.567275 22.600876 22.609273 22.612793 22.672755 22.706395 22.729121 22.787687 31.547388 41.520486 41.526432 41.531881 41.540242 41.570821 29.115255 29.116213 29.115057 29.116622 29.116562 22.045662 15.958491 15.958476 15.955136 15.954850 15.954150 15.958163 15.952601 15.955374 15.952567 15.954398 15.952728 15.955065 15.954858 15.954824 2.477552 2.497900 2.569849 2.812837 2.796045 1.854145 1.700621 1.699781 1.713700 1.712397 1.571763 1.616978 1.717132 1.704714 1.647703 1.703146 1.932645 1.539830 1.619295 1.449517 1.718754 1.530627 1.596870 1.536230 1.375022 1.344079 1.487883 1.836031 1.354436 1.661600 1.413969 1.351619 1.362976 1.306184 1.373422 1.392145 1.679879 1.603250 1.786383 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2.876476 2.712300 2.755516 2.758788 2.794062 2.825520 2.744488 2.834628 2.789937 2.782328 2.735531 2.615764 2.533905 2.664123 2.643511 2.661239 2.662906 2.673601 2.852031 2.856216 2.648883 2.950574 3.047955 3.162137 2.787712 2.890181 2.884508 2.971059 2.993266 3.054502 3.915158 5.148664 5.148765 5.337046 5.421976 5.440775 57.407932 57.405997 57.405688 57.407687 57.390222 57.402614 57.403142 57.388496 57.399026 57.396372 57.403132 57.398471 57.394951 57.383953 80.068935 105.843904 105.843649 105.845808 105.842406 105.840965 9.665505740599D+02 PT5514.300S Fri Mar 2 11:09:25 2018 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 O O O O O N C 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 -0.283238 -0.297521 -0.239322 -0.166114 -0.156105 0.011695 0.407878 -0.182674 0.043163 0.376706 0.234923 -0.558384 -0.289801 -0.189960 -0.389402 0.253331 -0.532339 0.261060 -0.776373 -0.772413 0.272599 0.258517 0.233214 0.241994 0.246981 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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|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|V|V|V|V|V|V|V|V|V|V|V -18.81620 -18.80957 -18.80857 -18.76991 -18.76292 -14.00644 -10.03959 -10.03403 -9.98662 -9.97902 -9.97379 -9.96238 -9.95270 -9.94244 -9.93831 -9.92837 -9.92722 -9.92227 -9.91394 -9.90580 -1.01838 -1.01090 -0.98588 -0.94715 -0.94264 -0.87314 -0.78891 -0.74386 -0.71329 -0.70164 -0.69361 -0.67449 -0.64726 -0.60202 -0.58939 -0.57700 -0.54575 -0.51277 -0.49173 -0.48950 -0.45938 -0.44353 -0.43954 -0.43566 -0.42700 -0.42353 -0.41701 -0.41270 -0.40701 -0.40495 -0.39345 -0.38609 -0.37834 -0.36797 -0.36608 -0.35863 -0.34952 -0.34723 -0.33935 -0.33632 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199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85931 0.94625 0.90851 1.00145 1.25263 1.17555 0.19792 0.44279 0.37400 1.13235 0.85932 0.94628 0.90601 1.00238 1.26014 1.17037 0.19870 0.45325 0.36583 1.13231 0.85938 0.94376 0.90282 1.15911 0.96737 1.30798 0.36190 0.14513 0.47376 1.13255 0.85912 0.98025 0.85413 1.28789 1.01741 1.06790 0.39243 0.34045 0.26295 1.13255 0.85912 0.97988 0.85528 1.28580 1.01508 1.07321 0.39098 0.36058 0.24084 1.15976 0.83028 0.88780 0.75597 1.14604 0.94580 0.83026 0.25559 -0.10056 0.28195 1.17431 0.81381 0.75370 0.44616 0.91202 0.92382 0.78944 -0.29602 -0.12719 0.22026 1.17430 0.81379 0.75687 0.41799 0.89098 0.89531 0.81631 0.16011 0.02265 0.22424 1.17429 0.81385 0.75662 0.36899 0.74840 0.93577 0.88493 -0.05778 0.11720 0.20398 1.17440 0.81382 0.76824 0.34173 0.76332 0.94751 0.82795 -0.09272 -0.08959 0.18143 1.17439 0.81386 0.77088 0.32311 0.86956 0.85375 0.82505 -0.00479 -0.08691 0.19870 1.17426 0.81401 0.74350 0.57923 0.89759 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O O O O N C 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 -0.290763 -0.294628 -0.253509 -0.195063 -0.193316 0.007121 0.389680 -0.172543 0.053750 0.363905 0.262399 -0.541901 -0.306816 -0.178242 -0.373938 0.266458 -0.529044 0.262304 -0.749133 -0.748570 0.267180 0.265420 0.229905 0.242920 0.248055 0.235208 0.223747 0.246925 0.257958 0.248792 0.247108 0.243029 0.265601 0.00000 5.97237605e-01 -3.52744577e-01 1.16212189e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5180 -0.8966 2.9538 3.4400 -96.1896 -89.0366 -129.2301 2.7850 -0.7318 -3.9389 8.6291 15.7822 -24.4113 2.7850 -0.7318 -3.9389 16.4833 2.4018 42.6169 11.5163 6.2451 23.6374 6.3208 7.1058 14.8114 -10.5088 -4094.8924 -1842.3048 -475.5742 256.5939 -34.2864 90.3305 -15.9532 -38.4406 6.0442 -1156.2070 -1012.7008 -479.0327 -14.7158 7.2348 79.5084 0 -970.9520454 4.212E-9 5.118E-5 6.4155444,11.7336725,-18.1492169,2.0705456,-0.5440683,-2.9284755 C01 [X(C14H13N1O5)] 0.5972376 -0.3527446 1.1621219 @ 0.000172024 0.000043942 0.000093742 0.000094428 -0.000046585 0.000078785 0.000103143 -0.000052009 0.000100947 0.000003933 -0.000001364 0.000006009 0.000000158 -0.000014883 0.000048335 0.000003655 -0.000060388 0.000008318 0.000107948 0.000001719 0.000001378 -0.000063199 0.000006328 0.000020689 -0.000234940 -0.000030983 -0.000053791 -0.000083906 0.000018671 -0.000014550 -0.000100094 0.000076534 -0.000081849 0.000092922 -0.000027408 0.000014206 -0.000016100 -0.000020378 0.000001694 -0.000046541 -0.000002491 0.000028032 0.000033050 0.000055301 -0.000058887 -0.000018054 -0.000011494 -0.000042348 -0.000003658 0.000003831 -0.000063527 -0.000080182 0.000075786 -0.000114995 -0.000003492 -0.000042002 0.000041185 0.000052594 -0.000011512 0.000037903 -0.000016896 0.000008908 0.000003275 -0.000005486 0.000009665 0.000003896 0.000008175 -0.000002648 0.000012747 -0.000011764 -0.000014014 0.000028364 0.000006254 -0.000000047 -0.000013870 -0.000004807 0.000002530 -0.000000948 0.000013609 -0.000009511 -0.000000390 0.000004885 0.000030654 -0.000010051 -0.000004462 0.000020396 -0.000015352 0.000007936 0.000024095 -0.000016117 -0.000005746 -0.000013330 -0.000010612 -0.000007409 -0.000008646 -0.000012667 0.000002024 -0.000008664 -0.000019550 262.15349999999984 AuxInfo=1/0/N:20,19,17,14,13,15,12,18,16,7,10,11,8,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:33OOOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s8;s3s9;s10s11;s7;s13;s6s14;s1s4;s3;s2s5;s16;s18;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000267568 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:20,19,17,14,13,15,12,18,16,7,10,11,8,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:33OOOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s8;s3s9;s10s11;s7;s13;s6s14;s1s4;s3;s2s5;s16;s18;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22863.inp" -scrdir="/scratch/" chk=000267568-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 000267568 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 16 16 16 16 16 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 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| 0.000235 0.000063 0.051954 0.011063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.057382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.2759311898 226 532 226 72 72 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 33 33 33 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 0 262.15349999999984 AuxInfo=1/0/N:20,19,17,14,13,15,12,18,16,7,10,11,8,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:33OOOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s8;s3s9;s10s11;s7;s13;s6s14;s1s4;s3;s2s5;s16;s18;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656452 0.000000 2.744254 4.905077 0.000000 2.353365 6.328025 3.032003 0.000000 6.377347 2.352323 6.010708 6.417980 0.000000 4.934414 2.805064 5.639796 6.027774 3.134959 0.000000 2.447137 3.766520 3.702673 3.811380 4.384639 2.489389 0.000000 3.773975 2.460330 4.257040 4.850494 3.209387 1.383807 1.448875 0.000000 1.422659 4.236069 2.380031 2.809316 5.052759 3.768015 1.423963 2.483379 0.000000 4.244761 1.414582 3.745036 5.014364 2.821004 2.430985 2.469554 1.434726 2.823150 0.000000 2.453635 3.729593 1.393182 3.160837 4.826697 4.248985 2.464223 2.866283 1.406716 2.446434 0.000000 3.755514 2.414374 2.493072 4.320424 3.782182 3.713664 2.844447 2.468588 2.449328 1.391755 1.429103 0.000000 2.889454 4.921552 4.892868 4.353947 5.236430 2.861080 1.434490 2.461544 2.513635 3.764835 3.794208 4.277974 0.000000 4.281897 5.071985 6.121251 5.619590 5.152302 2.448236 2.440545 2.779567 3.765447 4.214093 4.903659 5.075505 1.394419 0.000000 5.100793 4.150205 6.392222 6.316720 4.188761 1.345322 2.797443 2.335326 4.219148 3.647897 5.043979 4.803444 2.440768 1.433288 0.000000 1.433018 6.514403 2.969545 1.240076 6.919798 5.966346 3.533273 4.790023 2.456350 5.120627 3.113626 4.458762 3.913721 5.276373 6.134189 0.000000 4.207868 5.135002 1.467321 4.089530 6.305633 6.504898 4.914771 5.159512 3.720711 4.280537 2.452232 2.889451 6.211241 7.354947 7.436353 4.271865 0.000000 6.524468 1.436736 5.966104 6.903159 1.239229 2.976719 4.457818 3.091158 5.122064 2.451190 4.765513 3.523405 5.414738 5.314862 4.215612 7.253704 6.183020 0.000000 2.394372 7.907979 3.999797 2.472684 8.408538 7.225513 4.750654 6.101499 3.727412 6.502651 4.400269 5.806466 4.866537 6.212632 7.245210 1.509310 5.224360 8.710076 0.000000 7.878907 2.395914 7.247536 8.390229 2.472839 3.886458 5.736064 4.301726 6.468081 3.701938 6.078211 4.759992 6.602015 6.306967 5.030302 8.693188 7.349392 1.507075 10.126083 0.000000 4.652355 2.607990 2.786318 4.967864 4.065619 4.570079 3.936883 3.444796 3.447680 2.139976 2.204015 1.092662 5.369984 6.132067 5.753772 5.212953 2.589655 3.696964 6.520760 4.772994 0.000000 2.552837 5.895796 5.018017 4.076516 6.203333 3.954753 2.186640 3.456935 2.755414 4.649865 4.155108 4.928859 1.093715 2.177220 3.447557 3.443353 6.432887 6.438532 4.130625 7.667202 6.010893 0.000000 4.965565 6.126664 7.055938 6.286195 6.074223 3.416709 3.445236 3.872472 4.677722 5.307069 5.900804 6.154703 2.172568 1.094285 2.190273 5.880920 8.343175 6.287732 6.643029 7.205024 7.218095 2.533931 0.000000 6.178120 4.749366 7.464484 7.360237 4.590938 2.077962 3.893537 3.315841 5.314646 4.507278 6.103420 5.755361 3.434512 2.199146 1.096215 7.198102 8.466439 4.593410 8.281469 5.141415 6.644681 4.360217 2.523719 0.000000 4.599652 6.232953 2.047140 4.297284 7.353555 7.503569 5.731759 6.137493 4.423080 5.345807 3.321320 3.959737 6.935746 8.160455 8.364152 4.434342 1.099263 7.273534 5.121497 8.444145 3.683130 7.013401 9.100222 9.417245 0.000000 4.679090 4.928655 2.130236 4.116410 5.774339 6.482619 5.102667 5.189087 4.040378 4.203171 2.755775 2.883358 6.431313 7.498655 7.477185 4.596686 1.105852 5.778983 5.704275 6.971768 2.428517 6.734483 8.508309 8.472941 1.804051 0.000000 4.772537 4.863499 2.133569 5.043558 6.374972 6.505746 5.182535 5.226509 4.132422 4.205723 2.799391 2.871312 6.529992 7.581502 7.525070 5.096776 1.106720 6.039189 6.025176 7.041082 2.347658 6.853879 8.601934 8.510631 1.803753 1.814036 0.000000 3.335907 8.657774 4.707721 2.657867 8.942604 7.990896 5.562920 6.887519 4.574933 7.267895 5.180478 6.552802 5.630911 6.931679 7.984582 2.148268 5.796637 9.360160 1.099550 10.816671 7.217158 4.869516 7.304382 9.000148 5.592760 6.149542 6.701296 0.000000 2.766182 8.112014 3.779138 3.080122 8.865540 7.697051 5.211902 6.495543 4.031067 6.734534 4.454309 5.881824 5.497665 6.873418 7.829236 2.141485 4.876369 9.048235 1.105021 10.421444 6.481687 4.836233 7.368870 8.888801 4.609026 5.515844 5.608565 1.796459 0.000000 2.538342 8.183386 4.689658 3.254375 8.712534 7.158452 4.735981 6.163011 3.951101 6.770013 4.875146 6.248288 4.557515 5.830129 6.995645 2.162083 6.020078 8.982522 1.102088 10.358256 7.067085 3.662148 6.115642 7.981744 6.002321 6.552224 6.719056 1.809403 1.778710 0.000000 8.182567 2.526540 7.233175 8.738150 3.254098 4.579156 6.197979 4.791690 6.762376 3.940000 6.181701 4.786864 7.194955 7.027039 5.801354 9.014900 7.157843 2.160037 10.424956 1.102121 4.586344 8.235880 7.972224 5.988436 8.234895 6.814150 6.708093 11.149742 10.610066 10.707837 0.000000 8.661472 3.336732 8.039561 8.965826 2.663996 4.613722 6.512013 5.107536 7.263987 4.565774 6.889183 5.588003 7.312089 6.942916 5.649301 9.376653 8.094326 2.149353 10.841995 1.099560 5.562667 8.372399 7.782763 5.648996 9.176884 7.600955 7.853392 11.463750 11.195529 11.100550 1.810371 0.000000 7.982650 2.772354 7.644042 8.749477 3.071607 3.562603 5.705409 4.262554 6.606951 3.955648 6.396190 5.166142 6.401505 5.925710 4.561690 8.924636 7.898286 2.130698 10.304055 1.104966 5.337135 7.490468 6.745578 4.507851 8.996574 7.641168 7.558981 11.051286 10.618051 10.421754 1.780770 1.798294 0.000000 C14H13NO5 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 0 262.15349999999984 AuxInfo=1/0/N:20,19,17,14,13,15,12,18,16,7,10,11,8,9,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1/rA:33OOOO1O1N2C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s2s8;s3s9;s10s11;s7;s13;s6s14;s1s4;s3;s2s5;s16;s18;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5332678 0.2403430 0.1820274 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= 10731 NPrTT= 55737 LenC2= 9447 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.74D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -970.595414781422 -970.413448993275 0.181965788147 -970.798505711441 -0.385056718166 -970.853947534585 -0.055441823144 -970.941395443800 -0.087447909215 -970.951082317635 -0.009686873835 -970.951673623303 -0.000591305668 -970.951886965228 -0.000213341925 -970.951915252891 -0.000028287663 -970.951918438000 -0.000003185110 -970.952018648859 -0.000100210859 -970.952018621984 0.000000026876 -970.952018943508 -0.000000321525 -970.952019057521 -0.000000114012 -970.952019080941 -0.000000023420 -970.952019082392 -0.000000001451 -970.952019082590 -0.000000000198 -970.952019082605 -0.000000000015 -970.952019082607 -0.000000000001 -970.952019083 19 9.665507258878e+02 -5.328680543899e+03 1.861901867738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.68D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.81D+02 2.99D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.21D+00 9.85D-02. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.78D-04 1.19D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 7.59D-08 2.31D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.62D-12 3.44D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.80D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.210 15.387 215.234 -0.474 1.786 104.798 418.096 37.837 443.469 0.669 6.530 206.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2541.800S Fri Mar 2 11:20:07 2018 -18.81619 -18.80957 -18.80858 -18.76992 -18.76290 -14.00645 -10.03959 -10.03402 -9.98662 -9.97901 -9.97378 -9.96238 -9.95270 -9.94244 -9.93830 -9.92838 -9.92721 -9.92228 -9.91394 -9.90579 -1.01838 -1.01090 -0.98589 -0.94715 -0.94263 -0.87314 -0.78891 -0.74386 -0.71329 -0.70164 -0.69361 -0.67448 -0.64726 -0.60202 -0.58939 -0.57700 -0.54575 -0.51277 -0.49173 -0.48950 -0.45938 -0.44354 -0.43954 -0.43565 -0.42700 -0.42353 -0.41701 -0.41270 -0.40700 -0.40494 -0.39345 -0.38609 -0.37834 -0.36797 -0.36608 -0.35863 -0.34952 -0.34723 -0.33935 -0.33632 -0.32761 -0.31901 -0.30143 -0.28690 -0.27807 -0.27179 -0.25877 -0.23779 -0.23481 -0.22455 -0.21309 -0.19449 -0.09306 -0.05434 -0.05234 -0.04695 -0.01909 0.02060 0.03342 0.06255 0.07223 0.08125 0.10023 0.10680 0.11083 0.11670 0.12522 0.12817 0.13306 0.13930 0.14435 0.15509 0.15622 0.15906 0.16336 0.16481 0.16874 0.17248 0.18606 0.19394 0.19879 0.20714 0.21783 0.22358 0.23314 0.23710 0.24137 0.24786 0.25130 0.25534 0.26061 0.26684 0.26865 0.27384 0.28481 0.29264 0.29675 0.30225 0.31481 0.32217 0.32230 0.33075 0.34377 0.35224 0.35369 0.36826 0.37266 0.37279 0.38190 0.38582 0.39382 0.39851 0.40074 0.41368 0.41763 0.43043 0.44775 0.45619 0.46685 0.47281 0.48709 0.50102 0.50825 0.51798 0.53349 0.54802 0.56613 0.57048 0.59462 0.59941 0.61044 0.61931 0.62626 0.63892 0.64473 0.66092 0.66603 0.68042 0.70557 0.73132 0.73881 0.74625 0.78046 0.81185 0.82551 0.83123 0.83836 0.86005 0.86163 0.87983 0.88260 0.90006 0.90833 0.91561 0.93104 0.94240 0.96923 0.98304 0.99666 1.00093 1.02189 1.03772 1.05501 1.06349 1.07272 1.07676 1.07963 1.08923 1.11723 1.12269 1.13881 1.16113 1.17791 1.21490 1.24194 1.25859 1.28815 1.29893 1.37885 1.40563 1.49425 1.66276 1.67755 1.71669 1.75889 1.81893 22.26703 22.36358 22.37775 22.45310 22.50365 22.53633 22.56727 22.60087 22.60928 22.61280 22.67276 22.70640 22.72913 22.78769 31.54738 41.52048 41.52643 41.53189 41.54024 41.57082 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 O O O O O N C 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 -0.290770 -0.294623 -0.253549 -0.195049 -0.193330 0.007089 0.389842 -0.172488 0.053592 0.363915 0.262446 -0.541838 -0.306982 -0.178308 -0.373844 0.266599 -0.529061 0.262306 -0.749232 -0.748553 0.267140 0.265410 0.229940 0.242918 0.248070 0.235215 0.223744 0.246924 0.257954 0.248800 0.247098 0.243019 0.265607 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 18 19 20 O O O O O N C C C C C C C C C C C C C C -0.290770 -0.294623 -0.253549 -0.195049 -0.193330 0.007089 0.389842 -0.172488 0.053592 0.363915 0.262446 -0.274698 -0.041572 0.051632 -0.130926 0.266599 0.177968 0.262306 0.004446 0.007170 0.00000 -6.57467586e-01 -2.90115416e-01 -1.14712945e+00 2.36210240e+02 1.53868879e+01 2.15233536e+02 -4.74483409e-01 1.78637953e+00 1.04798154e+02 -9.0725 0.0000 0.0005 0.0005 1.3263 6.5265 39.8059 51.9352 52.8977 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7938 51.9292 52.8912 58.2462 65.9294 75.2580 86.3748 91.7413 107.9356 142.3201 158.9973 179.8873 203.2814 216.8143 244.4982 275.8726 280.1069 310.6081 334.0392 362.1506 398.7585 433.4637 450.6416 483.8005 518.0234 530.7645 532.4861 547.4466 573.2087 582.4547 630.7675 647.5748 687.5967 696.7161 737.6610 754.1245 797.1756 806.7329 838.3706 859.4871 881.0792 899.9827 938.5170 983.1063 986.2830 992.2295 1004.1379 1033.1898 1037.5143 1038.6250 1061.8956 1090.3703 1112.6556 1138.6976 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