Gaussian 09 GINC-KIMIK2023 CBGUSER 000227732 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.08506099999988 0 1 AuxInfo=1/0/N:12,13,8,9,15,16,14,10,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)(14,15)/CRV:6.2,11.1,12.1,16.4/rA:34P4OOOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s2s7;s3s7;s8;s9;s4;s14;s6s15;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-687.inp" -scrdir="/scratch/" chk=000227732.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 000227732 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 10 11 14 16 8 9 10 11 12 21 22 13 23 24 17 18 19 20 25 26 27 28 29 30 15 31 32 16 33 34 1.6366 1.6441 1.6651 1.4619 1.4524 1.4473 1.4458 1.1557 1.5491 1.5453 1.5497 1.5505 1.5249 1.1096 1.1103 1.525 1.1111 1.1086 1.1088 1.1074 1.1081 1.11 1.0953 1.0975 1.0976 1.0975 1.0957 1.0972 1.5356 1.1077 1.1096 1.4515 1.121 1.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 8 8 8 9 9 10 7 7 7 12 12 21 7 7 7 13 13 23 2 2 2 7 7 17 3 3 3 7 7 19 8 8 8 25 25 26 9 9 9 28 28 29 4 4 4 15 15 31 14 14 14 16 16 33 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 14 9 10 11 10 11 11 12 21 22 21 22 22 13 23 24 23 24 24 7 17 18 17 18 18 7 19 20 19 20 20 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 105.9707 98.8834 117.2331 102.0829 113.9547 116.5835 114.685 115.4971 115.6791 112.3416 108.3731 107.0361 109.2062 110.7725 109.0225 114.2699 109.6902 108.7499 109.2983 109.0571 105.3957 114.3466 109.0501 109.1254 109.1311 109.4657 105.3337 112.6616 101.2426 108.8706 111.9024 112.5939 108.9337 113.0504 108.6401 101.5283 112.5819 111.5763 108.8412 112.3774 111.7794 110.7141 107.6143 106.9993 107.0802 111.7275 112.1192 110.6749 107.8887 106.8597 107.3173 103.6343 111.2814 108.4662 111.8751 111.0969 110.275 111.5457 108.7285 110.2762 109.2855 110.6689 106.1674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 6 6 16 16 15 15 2 2 -1 -2 179.0096 estimate D2E/DX2|estimate D2E/DX2 179.6519 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 4 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 10 10 10 11 11 11 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 14 14 14 7 17 18 7 19 20 15 31 32 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 33 34 16 33 34 16 33 34 47.558 -57.8152 176.039 -46.5153 56.5187 -176.9059 -167.4645 83.9781 -40.8711 -56.9113 -176.5903 68.7293 54.4144 -71.315 174.0621 -164.7137 -44.3209 77.1553 -60.0429 176.8371 62.05 60.7058 -62.4143 -177.2014 178.1562 55.0361 -59.751 -58.5475 178.9855 64.4126 -178.8151 58.7179 -55.855 61.1 -61.367 -175.9399 174.8351 -71.863 51.2364 -62.491 50.8109 173.9103 58.6642 171.966 -64.9346 -174.3599 -50.7755 71.9477 62.8582 -173.5574 -50.8342 -57.3364 66.248 -171.0288 -65.7474 55.3777 174.6681 57.5844 178.7094 -62.0001 172.3281 -66.5469 52.7436 -60.9808 60.2778 -179.9332 61.4421 -177.2994 -57.5103 176.2435 -62.498 57.2911 70.4813 -50.1028 -166.123 -49.5079 -170.092 73.8879 -173.228 66.1878 -49.8323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 8594 LenP2D= 27715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.78D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00256 0.00260 0.00332 0.00359 0.00435 0.00678 0.01076 0.01254 0.02563 0.03214 0.03250 0.03968 0.04325 0.04702 0.04729 0.04821 0.05164 0.05265 0.05348 0.05371 0.05550 0.05580 0.05648 0.05655 0.05812 0.05983 0.06014 0.06826 0.07672 0.08462 0.08879 0.08923 0.09222 0.09793 0.10906 0.11562 0.11837 0.12519 0.12594 0.12746 0.13329 0.13461 0.13496 0.15266 0.15565 0.15839 0.15979 0.15995 0.16000 0.16009 0.16039 0.16108 0.16382 0.16535 0.19234 0.20299 0.21789 0.22461 0.22957 0.23254 0.24296 0.26370 0.27176 0.27976 0.29163 0.29901 0.30084 0.30716 0.31520 0.32125 0.32417 0.32531 0.32589 0.32637 0.32659 0.32713 0.32756 0.32852 0.32927 0.33086 0.33308 0.33959 0.33978 0.34003 0.34011 0.34220 0.34361 0.36585 0.36963 0.38392 0.38528 0.40429 0.42868 0.70301 1.29703 RFO step: Lambda=-1.25258995D-07. 1 2 3 0.00139043 0.00000180 0.00000000 0.00000163 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.24232 3.27785 3.30336 2.97603 2.84265 2.83988 2.79220 2.25434 2.95698 2.94612 2.93597 2.93491 2.91993 2.09678 2.09322 2.91663 2.09014 2.09380 2.08055 2.09216 2.09224 2.08085 2.08829 2.08702 2.08799 2.08801 2.08915 2.08810 2.91121 2.09106 2.08710 2.78409 2.08840 2.09103 1.82266 1.72730 2.04093 1.80957 1.99007 2.03752 2.03426 2.01867 2.07294 1.97208 1.88483 1.84538 1.91338 1.94680 1.89842 2.02347 1.89612 1.88896 1.90334 1.89753 1.84636 2.02039 1.89382 1.88859 1.90016 1.90724 1.84576 1.97340 1.78798 1.88711 1.95228 1.93772 1.91907 1.97335 1.89809 1.79866 1.93205 1.95027 1.90614 1.96038 1.95214 1.91739 1.88360 1.87077 1.87576 1.95186 1.96081 1.91841 1.88770 1.86683 1.87417 1.84213 1.93291 1.91386 1.94095 1.92167 1.91139 1.94921 1.90417 1.91236 1.90131 1.91441 1.88105 3.11136 3.15225 0.71396 -1.14881 2.93111 -0.71997 1.08114 -2.96822 -3.12049 1.28923 -0.91487 -0.94833 -3.05241 1.20443 0.96497 -1.18849 3.07331 -2.82661 -0.72421 1.38715 -0.97598 -3.12574 1.16044 1.14341 -1.00635 -3.00335 -3.11003 1.02339 -0.97361 -1.02089 3.12076 1.12583 -3.12407 1.01758 -0.97735 1.05532 -1.08621 -3.08114 3.06937 -1.20607 0.94482 -1.05843 0.94932 3.10020 1.07449 3.08223 -1.05007 -3.10987 -0.97527 1.15345 1.02316 -3.12543 -0.99671 -1.08937 1.04522 -3.10924 -1.07080 1.05040 3.13188 1.07518 -3.08681 -1.00532 3.08050 -1.08149 1.00000 -1.09189 1.03475 3.12050 1.04630 -3.11025 -1.02450 3.05443 -1.10212 0.98362 1.06884 -1.03396 -3.08953 -1.02829 -3.13109 1.09652 3.13304 1.03023 -1.02533 0.00003 -0.00004 -0.00010 0.00007 -0.00004 -0.00002 -0.00009 -0.00016 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00011 -0.00015 0.00017 -0.00024 -0.00020 -0.00019 -0.00015 -0.00016 -0.00005 0.00006 0.00014 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00012 0.00000 -0.00002 0.00005 -0.00005 0.00001 0.00025 -0.00017 -0.00012 -0.00014 -0.00003 0.00020 -0.00010 0.00015 0.00020 -0.00002 -0.00003 -0.00004 0.00006 0.00003 0.00000 -0.00011 0.00007 0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00004 0.00008 0.00001 -0.00006 -0.00007 0.00013 0.00006 0.00007 -0.00007 -0.00003 -0.00015 0.00016 0.00007 -0.00001 -0.00003 -0.00006 -0.00014 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00016 0.00003 0.00002 -0.00019 -0.00004 0.00003 -0.00010 -0.00001 0.00009 0.00004 0.00004 -0.00006 -0.00004 -0.00078 -0.00038 -0.00024 -0.00029 0.00062 0.00046 0.00060 -0.00061 -0.00079 -0.00078 0.00007 0.00006 0.00017 -0.00067 -0.00079 -0.00066 0.00007 -0.00005 0.00002 -0.00037 -0.00037 -0.00037 -0.00033 -0.00033 -0.00033 -0.00037 -0.00037 -0.00037 0.00070 0.00067 0.00068 0.00072 0.00068 0.00070 0.00065 0.00062 0.00063 -0.00002 0.00008 -0.00018 -0.00003 0.00007 -0.00019 0.00005 0.00015 -0.00011 0.00040 0.00058 0.00034 0.00043 0.00062 0.00038 0.00034 0.00052 0.00028 -0.00065 -0.00065 -0.00065 -0.00062 -0.00063 -0.00063 -0.00063 -0.00064 -0.00064 0.00119 0.00116 0.00118 0.00124 0.00121 0.00123 0.00113 0.00110 0.00112 -0.00006 -0.00003 0.00000 -0.00008 -0.00006 -0.00003 0.00003 0.00006 0.00008 0.00009 -0.00009 -0.00021 0.00004 -0.00007 -0.00005 -0.00021 0.00000 0.00008 -0.00006 -0.00005 -0.00006 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00003 0.00005 -0.00005 0.00010 -0.00008 -0.00003 -0.00006 -0.00007 0.00014 -0.00011 0.00013 0.00020 0.00017 0.00009 0.00007 -0.00014 -0.00011 -0.00007 0.00008 0.00001 0.00000 -0.00005 -0.00004 -0.00002 0.00012 -0.00001 -0.00005 0.00005 -0.00005 -0.00007 -0.00005 0.00013 0.00007 -0.00009 -0.00004 0.00000 -0.00001 -0.00005 0.00015 -0.00011 -0.00001 0.00005 0.00000 0.00001 0.00002 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0.00141 0.00154 0.00177 0.00160 0.00173 0.00049 0.00067 0.00031 0.00066 0.00083 0.00047 0.00047 0.00064 0.00028 0.00021 0.00025 -0.00002 0.00006 0.00010 -0.00017 0.00026 0.00029 0.00003 -0.00086 -0.00085 -0.00086 -0.00081 -0.00080 -0.00080 -0.00088 -0.00087 -0.00087 0.00231 0.00233 0.00231 0.00247 0.00249 0.00247 0.00229 0.00231 0.00229 0.00054 0.00048 0.00048 0.00044 0.00038 0.00038 0.00067 0.00061 0.00060 3.24245 3.27766 3.30300 2.97624 2.84234 2.83962 2.79181 2.25418 2.95691 2.94601 2.93598 2.93499 2.91996 2.09676 2.09324 2.91664 2.09019 2.09381 2.08059 2.09218 2.09219 2.08090 2.08827 2.08702 2.08799 2.08802 2.08913 2.08808 2.91135 2.09108 2.08710 2.78411 2.08840 2.09100 1.82301 1.72705 2.04078 1.80937 1.98997 2.03785 2.03405 2.01896 2.07335 1.97223 1.88489 1.84540 1.91330 1.94672 1.89836 2.02344 1.89620 1.88898 1.90331 1.89754 1.84631 2.02050 1.89386 1.88861 1.90021 1.90713 1.84563 1.97348 1.78816 1.88725 1.95211 1.93766 1.91892 1.97350 1.89811 1.79880 1.93190 1.95020 1.90605 1.96034 1.95214 1.91743 1.88363 1.87077 1.87574 1.95204 1.96075 1.91840 1.88765 1.86675 1.87420 1.84224 1.93303 1.91397 1.94074 1.92154 1.91139 1.94905 1.90428 1.91230 1.90138 1.91448 1.88103 3.11148 3.15179 0.71335 -1.14922 2.93054 -0.71891 1.08198 -2.96717 -3.12076 1.28871 -0.91532 -0.94844 -3.05247 1.20440 0.96396 -1.18944 3.07239 -2.82677 -0.72449 1.38703 -0.97667 -3.12643 1.15976 1.14275 -1.00702 -3.00401 -3.11073 1.02269 -0.97430 -1.01920 3.12228 1.12748 -3.12249 1.01899 -0.97581 1.05709 -1.08461 -3.07941 3.06986 -1.20541 0.94512 -1.05777 0.95015 3.10067 1.07495 3.08287 -1.04979 -3.10965 -0.97503 1.15343 1.02322 -3.12534 -0.99688 -1.08911 1.04551 -3.10922 -1.07166 1.04954 3.13102 1.07437 -3.08761 -1.00612 3.07962 -1.08236 0.99913 -1.08957 1.03708 3.12281 1.04877 -3.10776 -1.02203 3.05671 -1.09982 0.98591 1.06938 -1.03348 -3.08905 -1.02785 -3.13071 1.09690 3.13371 1.03085 -1.02473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000020 0.007405 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.438053e-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 1 1 2 3 4 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 10 11 14 16 8 9 10 11 12 21 22 13 23 24 17 18 19 20 25 26 27 28 29 30 15 31 32 16 33 34 1.7158 1.7346 1.7481 1.5748 1.5043 1.5028 1.4776 1.1929 1.5648 1.559 1.5537 1.5531 1.5452 1.1096 1.1077 1.5434 1.1061 1.108 1.101 1.1071 1.1072 1.1011 1.1051 1.1044 1.1049 1.1049 1.1055 1.105 1.5405 1.1065 1.1044 1.4733 1.1051 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 4 1 1 1 8 8 8 9 9 10 7 7 7 12 12 21 7 7 7 13 13 23 2 2 2 7 7 17 3 3 3 7 7 19 8 8 8 25 25 26 9 9 9 28 28 29 4 4 4 15 15 31 14 14 14 16 16 33 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 14 9 10 11 10 11 11 12 21 22 21 22 22 13 23 24 23 24 24 7 17 18 17 18 18 7 19 20 19 20 20 25 26 27 26 27 27 28 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 104.4308 98.9671 116.9366 103.6808 114.0226 116.7411 116.5545 115.6614 118.7709 112.992 107.993 105.7323 109.6289 111.5433 108.7717 115.9365 108.6396 108.2294 109.0535 108.7204 105.7888 115.76 108.5081 108.2081 108.871 109.2766 105.7544 113.0677 102.4436 108.1236 111.8575 111.0232 109.9547 113.0644 108.7524 103.0555 110.6982 111.742 109.214 112.3215 111.8497 109.8586 107.9224 107.1875 107.4733 111.8336 112.3461 109.9169 108.1571 106.9613 107.3823 105.5462 110.7474 109.6561 111.2084 110.1037 109.5144 111.6813 109.1008 109.5701 108.9373 109.6879 107.7763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 6 16 15 2 -1 178.2678 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 4 31 31 31 32 32 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 2 2 2 3 3 3 4 4 4 10 10 10 11 11 11 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 10 10 10 11 11 11 14 14 14 7 17 18 7 19 20 15 31 32 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 33 34 16 33 34 16 33 40.9071 -65.8218 167.94 -41.251 61.945 -170.0664 -178.791 73.8672 -52.4181 -54.3355 -174.8903 69.0087 55.2885 -68.0956 176.0877 -161.9531 -41.494 79.478 -55.9193 -179.0917 66.4884 65.5128 -57.6596 -172.0795 -178.1915 58.636 -55.7838 -58.4927 178.8064 64.5054 -178.9962 58.3029 -55.9981 60.4656 -62.2353 -176.5363 175.8618 -69.1029 54.1339 -60.6435 54.3918 177.6286 61.5635 176.5988 -60.1644 -178.1823 -55.879 66.0877 58.6227 -179.0741 -57.1073 -62.4165 59.8868 -178.1465 -61.3523 60.1834 179.4438 61.6032 -176.8612 -57.6008 176.4997 -61.9646 57.2958 -62.5605 59.2867 178.7913 59.9484 -178.2043 -58.6998 175.0057 -63.147 56.3576 61.2401 -59.2418 -177.0171 -58.9166 -179.3985 62.8263 179.51 59.0281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.08506099999988 AuxInfo=1/0/N:12,13,8,9,15,16,14,10,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)(14,15)/CRV:6.2,11.1,12.1,16.4/rA:34P4OOOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s2s7;s3s7;s8;s9;s4;s14;s6s15;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636587 0.000000 1.644126 2.619593 0.000000 1.665084 2.508496 2.573280 0.000000 1.461898 2.646744 2.606155 2.662377 0.000000 4.879168 5.600399 4.458056 3.676909 5.956071 0.000000 3.066469 2.499027 2.501251 3.548817 4.402960 4.862223 0.000000 4.443660 3.824829 3.808373 4.504638 5.851482 4.787670 1.549099 0.000000 3.686223 2.995144 3.034685 4.675191 4.709910 6.280341 1.545313 2.570532 0.000000 2.602529 1.452374 2.947954 2.895941 3.915871 5.084010 1.549653 2.512861 2.522892 0.000000 2.616598 2.955978 1.447331 2.975348 3.893656 3.877674 1.550533 2.492241 2.547883 2.524263 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74219 1.22739 0.95296 1.02749 1.02357 0.14395 1.83103 1.83516 1.83003 0.16468 0.16382 0.16531 0.58454 0.61836 0.57058 0.27330 0.13166 0.29587 1.13231 0.85940 0.93221 0.94572 1.19813 1.07529 1.18306 0.41559 0.32389 0.40469 1.13230 0.85941 0.93028 0.94372 1.24484 1.06996 1.14333 0.44803 0.30532 0.38284 1.13229 0.85946 0.92525 0.95726 1.01962 1.20050 1.23801 0.25173 0.47694 0.47250 1.13253 0.85911 0.96043 0.98989 1.17085 1.03779 1.19612 0.45519 0.31734 0.46234 1.16034 0.82966 0.94566 0.73133 0.88414 0.96280 0.90331 0.20349 0.18135 0.19873 1.17434 0.81400 0.72571 0.48246 0.86224 0.87995 0.84776 -0.06071 0.01122 -0.09717 1.17426 0.81420 0.71907 0.65878 0.90698 0.85839 0.90266 0.16020 0.10728 0.14610 1.17426 0.81420 0.72075 0.63724 0.86948 0.91005 0.89193 0.08007 0.17992 0.09922 1.17440 0.81402 0.74128 0.67681 0.93870 0.71135 0.94034 0.20602 0.08687 0.13895 1.17438 0.81396 0.73771 0.69160 0.91985 0.71737 0.95655 0.17362 0.07972 0.18313 1.17419 0.81434 0.72311 0.69094 0.90462 0.92713 0.89596 0.19099 0.23614 0.17776 1.17420 0.81434 0.72314 0.69347 0.91411 0.92441 0.88906 0.22026 0.22888 0.16063 1.17440 0.81425 0.74764 0.61523 0.73738 0.92006 0.92978 0.02947 0.10271 0.16748 1.17421 0.81423 0.72661 0.64456 0.92538 0.85001 0.92887 0.15304 0.05012 0.16480 1.17460 0.81382 0.78550 0.29779 0.82556 0.88286 0.83539 0.18086 0.15407 0.17645 0.51307 0.24104 0.51194 0.24283 0.51174 0.22408 0.51223 0.24991 0.51243 0.26805 0.51296 0.27028 0.51016 0.25430 0.51411 0.28394 0.51689 0.25520 0.51470 0.25495 0.51306 0.25819 0.51565 0.25586 0.51646 0.26128 0.51301 0.25778 0.51114 0.24908 0.51072 0.23369 0.49455 0.23839 0.49878 0.25315 0.3360 3.1448 -1.3636 3.4441 -81.8155 -128.7837 -107.4794 -4.5782 -3.0283 -6.1035 24.2107 -22.7575 -1.4532 -4.5782 -3.0283 -6.1035 104.1091 74.9082 -42.7264 -21.8130 2.1105 -17.8639 5.1571 12.1426 -28.5757 -11.9029 -2951.9008 -1837.7803 -675.6563 90.3606 -65.7955 88.7347 -64.9400 -66.2151 -39.2759 -846.8503 -670.5245 -411.8735 -41.3257 -62.8302 11.3248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.08506099999988 AuxInfo=1/0/N:12,13,8,9,15,16,14,10,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)(14,15)/CRV:6.2,11.1,12.1,16.4/rA:34P4OOOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s2s7;s3s7;s8;s9;s4;s14;s6s15;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.715763 0.000000 1.734564 2.726887 0.000000 1.748061 2.633350 2.738375 0.000000 1.574848 2.805724 2.777224 2.830773 0.000000 4.868634 5.360137 4.531341 3.623031 6.189781 0.000000 3.183591 2.551096 2.549356 3.833113 4.569423 4.730623 0.000000 4.596397 3.890628 3.863688 4.851776 6.065025 4.645883 1.564767 0.000000 3.733797 3.031619 3.048631 4.892597 4.743231 6.216225 1.559021 2.604763 0.000000 2.741222 1.504267 3.028387 3.157248 4.134856 4.766094 1.553650 2.522749 2.543957 0.000000 2.743134 3.020610 1.502798 3.223161 4.111209 3.871160 1.553086 2.485646 2.573100 2.525643 0.000000 5.654087 4.550241 5.167489 5.974044 7.055444 5.904462 2.636475 1.545161 3.142519 3.132624 3.924601 0.000000 4.846074 4.480604 3.699657 6.007193 5.741085 6.834393 2.627579 3.159992 1.543413 3.963979 3.143224 3.721664 0.000000 2.779435 4.046424 3.396866 1.477570 3.386563 3.522848 4.995699 5.920556 6.052599 4.559809 4.022219 7.184406 6.970035 0.000000 4.042034 4.971104 4.487518 2.403466 4.866781 2.665883 5.593166 6.165204 6.886680 5.124611 4.674841 7.392508 7.788679 1.540547 0.000000 4.338418 5.037148 4.333196 2.860063 5.496178 1.192943 4.980182 5.229753 6.409065 4.767244 4.057637 6.493159 7.174826 2.494163 1.473277 0.000000 3.618163 2.046633 4.016690 4.099197 4.837756 5.682183 2.213513 2.856827 2.763980 1.100978 3.503463 2.884450 4.231095 5.547089 6.069282 5.724652 0.000000 3.024478 2.127123 3.405449 2.780753 4.511517 3.940771 2.207645 2.721377 3.518526 1.107123 2.779149 3.421977 4.814433 4.117759 4.384599 3.944830 1.808274 0.000000 3.021937 3.386500 2.134010 2.851826 4.486290 2.767362 2.203044 2.683611 3.537455 2.771777 1.107164 4.168022 4.152037 3.498883 3.836791 3.029500 3.805740 2.564671 0.000000 3.633869 4.019789 2.053905 4.190142 4.821099 4.327629 2.211689 2.784817 2.820714 3.503393 1.101140 4.232040 2.801149 4.774179 5.397854 4.669146 4.379836 3.806854 1.800210 0.000000 4.686437 4.109518 4.086505 4.529155 6.240042 3.745868 2.188484 1.109566 3.546136 2.717253 2.679932 2.176702 4.173928 5.495923 5.484979 4.425504 3.186751 2.445513 2.399982 3.111319 0.000000 5.159570 4.706091 4.079725 5.488800 6.567742 4.903019 2.181715 1.107687 2.883308 3.476761 2.648180 2.170977 2.861673 6.391411 6.643309 5.608211 3.880272 3.708056 2.929507 2.482989 1.768314 0.000000 3.155831 2.633752 2.701494 4.602654 3.882602 6.523162 2.179144 3.543036 1.106056 2.746529 2.815633 4.149468 2.170201 5.733125 6.770674 6.522301 3.041615 3.778180 3.826852 3.166995 4.352354 3.867877 0.000000 4.415027 3.318804 4.034047 5.520386 5.384056 6.890345 2.176627 2.865313 1.107992 2.723532 3.515427 2.821549 2.176895 6.804021 7.577708 7.102975 2.480583 3.739658 4.357219 3.843795 3.848491 3.310648 1.765359 0.000000 5.569254 4.244175 5.426565 5.791536 6.946519 6.033372 2.943541 2.214895 3.529389 2.853448 4.330411 1.105076 4.442524 7.099476 7.275356 6.498991 2.318805 3.058070 4.484639 4.865843 2.557452 3.109775 4.372385 3.034567 0.000000 5.963643 4.818841 5.407348 6.564864 7.231509 6.811458 2.927302 2.208493 2.843729 3.581921 4.297999 1.104404 3.216295 7.807656 8.181870 7.353940 3.208209 4.139655 4.780622 4.473673 3.110084 2.546452 3.873005 2.298812 1.786626 0.000000 6.602270 5.570336 6.027110 6.756087 8.052652 6.132272 3.573524 2.183642 4.146893 4.105773 4.668661 1.104919 4.487586 7.882120 7.917423 6.874112 3.890217 4.201432 4.759875 4.851791 2.494542 2.486501 5.191960 3.861958 1.778667 1.781392 0.000000 4.680263 4.715968 3.258334 5.819851 5.498863 6.534355 2.936517 3.573769 2.207142 4.347984 2.865160 4.468302 1.104927 6.582562 7.442398 6.847193 4.846787 5.092472 3.880077 2.238893 4.428715 3.113510 2.533377 3.109042 5.220595 4.139778 5.172750 0.000000 5.618660 5.142861 4.428842 6.570508 6.666401 6.872159 2.920082 2.861072 2.213999 4.331560 3.538627 3.235370 1.105532 7.532235 8.173341 7.382499 4.517524 5.054485 4.381468 3.097479 3.894445 2.322625 3.109574 2.569029 4.141605 2.691831 3.789183 1.790078 0.000000 5.479098 5.060113 4.459236 6.814119 6.152901 7.907075 3.565654 4.153807 2.182896 4.726524 4.142256 4.466690 1.104976 7.797055 8.720821 8.194376 4.840941 5.677040 5.191473 3.815071 5.206871 3.892510 2.496447 2.488624 5.118927 3.749408 5.234423 1.776001 1.781308 0.000000 2.896971 4.388155 2.985317 2.136828 3.426271 3.605215 4.953037 5.897566 5.906178 4.853517 3.722283 7.283906 6.608493 1.106540 2.197973 2.766967 5.911570 4.554939 3.296652 4.261533 5.561476 6.187580 5.579485 6.786697 7.361579 7.836643 7.969775 6.065767 7.189096 7.428146 0.000000 3.175846 4.481193 4.102447 2.121526 3.294243 4.548355 5.834876 6.872476 6.761234 5.254845 4.944916 8.071921 7.736429 1.104446 2.182368 3.444310 6.163352 4.879391 4.535094 5.706853 6.496140 7.387872 6.299917 7.472096 7.909383 8.651169 8.822961 7.355571 8.385773 8.480302 1.805744 0.000000 4.361307 5.013024 5.112778 2.622617 5.166285 3.202786 5.922048 6.458660 7.239997 5.182288 5.254233 7.522688 8.294724 2.169985 1.105134 2.109184 5.997319 4.344941 4.428587 6.099311 5.733952 7.081199 7.125730 7.800776 7.246483 8.353896 8.045687 8.074224 8.667475 9.209199 3.100099 2.501618 0.000000 4.908791 5.993406 5.255618 3.376521 5.537601 3.221686 6.576706 7.127868 7.838891 6.199363 5.526924 8.406539 8.646719 2.177078 1.106527 2.119758 7.162952 5.479720 4.689405 6.129710 6.430632 7.515620 7.692082 8.585776 8.336475 9.196410 8.891112 8.203797 9.036405 9.576193 2.551828 2.507686 1.786730 0.000000 0.6314206 0.3465516 0.2684139 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 8536 LenP2D= 27386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.24D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1087.13817063796 -1087.05005440716 0.088116230798 -1087.45931147642 -0.409257069261 -1087.59994606025 -0.140634583833 -1087.65425233728 -0.054306277032 -1087.65806227074 -0.003809933455 -1087.65919103810 -0.001128767365 -1087.65941488306 -0.000223844960 -1087.65942557480 -0.000010691736 -1087.65947775052 -0.000052175717 -1087.65947684823 0.000000902283 -1087.65947851985 -0.000001671620 -1087.65947860315 -0.000000083295 -1087.65947865106 -0.000000047912 -1087.65947865561 -0.000000004551 -1087.65947865588 -0.000000000273 -1087.65947865602 -0.000000000137 -1087.65947865603 -0.000000000005 -1087.65947866 18 1.084281102924e+03 -5.337259989272e+03 1.774012689402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32187601e-01 1.23724789e+00 -5.36464411e-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 32 33 34 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020395176 0.059368453 -0.010183142 -0.016075341 -0.010488274 -0.023114332 -0.009088075 -0.007581047 0.030662564 0.013276170 0.019857459 -0.011640877 0.040814325 -0.125131298 0.011114260 -0.039143389 0.060624189 0.043625489 0.005126673 0.003045420 -0.001525198 0.003697557 0.003881550 0.007210925 -0.000799321 -0.009034173 -0.003827981 -0.016825817 0.015780595 -0.017831176 -0.011402563 0.021245538 0.017316109 -0.005202772 0.003745145 -0.002917519 -0.003523612 -0.001344470 0.003689577 0.017176931 0.002312724 -0.002640750 0.017096285 -0.006464905 -0.011473567 0.034859000 -0.049736650 -0.038213867 0.000873463 0.006009062 0.004358360 -0.000581292 0.001592249 0.002187039 -0.003250875 0.001607299 -0.002337157 0.001149568 0.006447536 -0.006310766 0.000447641 -0.001093069 -0.000063542 0.001441047 -0.000743873 -0.001382986 -0.000492894 0.002538101 -0.000156691 0.001012250 0.000040112 0.000207693 0.002493843 -0.000926812 -0.005566711 -0.004178597 -0.001785590 0.000118451 -0.000826983 0.004718883 0.000355155 0.001592645 -0.000835810 0.004301302 -0.002656910 0.005401377 0.000294133 -0.003743109 -0.003124452 0.000246815 0.001826103 -0.000677723 -0.000600353 0.001095032 0.002622229 0.004244109 -0.000620641 -0.003024410 0.008759540 -0.005171168 0.001154638 0.001095093 0.125131298 0.019734957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.69483693861 -1087.69485119689 -0.000014258276 -1087.69484956523 0.000001631655 -1087.69485150427 -0.000001939043 -1087.69485152676 -0.000000022483 -1087.69485154909 -0.000000022331 -1087.69485154967 -0.000000000586 -1087.69485154985 -0.000000000177 -1087.69485154983 0.000000000018 -1087.69485154985 -0.000000000015 -1087.69485155 10 1.082901110017e+03 -5.260991627631e+03 1.737024676075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 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1.082901110017D+03 PT3066.200S Sun Jan 7 12:40:01 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 34 P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.418111 -0.470283 -0.460017 -0.533552 -0.581581 -0.000803 0.360202 -0.447919 -0.377121 -0.428735 -0.447886 -0.735178 -0.742499 -0.238407 -0.431850 -0.126915 0.245897 0.245227 0.264184 0.237857 0.219526 0.216762 0.235542 0.201954 0.227910 0.230350 0.228752 0.228493 0.222258 0.229219 0.239776 0.255594 0.267062 0.248071 0.00000 -14.03090 -9.99119 -9.96931 -9.96776 -9.96769 -9.96446 -9.93579 -9.91280 -9.90033 -9.89760 -9.88951 -6.49532 -4.71175 -4.71148 -4.71112 -0.99768 -0.94898 -0.93645 -0.89656 -0.85395 -0.77011 -0.75057 -0.68539 -0.67446 -0.64016 -0.63036 -0.59725 -0.57092 -0.54646 -0.50433 -0.49496 -0.46977 -0.46687 -0.44950 -0.43434 -0.43023 -0.42324 -0.41382 -0.40122 -0.39719 -0.37443 -0.37184 -0.36865 -0.36671 -0.36141 -0.33596 -0.33273 -0.32332 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74228 1.22726 0.95478 1.02609 1.04163 0.24871 1.82839 1.83210 1.82760 0.16567 0.16390 0.16611 0.54169 0.59433 0.52962 0.30276 0.12948 0.29161 1.13248 0.85928 0.94423 0.95380 1.17934 1.05766 1.15053 0.44006 0.33868 0.42907 1.13249 0.85926 0.94454 0.95293 1.23166 1.04428 1.10517 0.47061 0.32394 0.41170 1.13244 0.85936 0.93698 0.96317 1.00462 1.20142 1.18988 0.28225 0.49717 0.45674 1.13276 0.85897 0.97366 1.00526 1.18379 0.93330 1.18801 0.48851 0.32969 0.48520 1.16043 0.82962 0.95133 0.75589 0.89698 0.97195 0.84318 0.21356 0.18750 0.22564 1.17437 0.81402 0.72553 0.49487 0.85744 0.87179 0.84403 -0.03619 0.02662 -0.08503 1.17429 0.81421 0.71899 0.66265 0.89957 0.85270 0.90331 0.13597 0.10905 0.15484 1.17428 0.81421 0.72072 0.64553 0.86718 0.90777 0.88647 0.08365 0.17183 0.09931 1.17447 0.81400 0.74407 0.67759 0.92822 0.69589 0.93906 0.19238 0.08186 0.13602 1.17445 0.81395 0.73966 0.69525 0.91404 0.70074 0.95397 0.16754 0.07477 0.18326 1.17423 0.81436 0.72229 0.69883 0.89389 0.92091 0.89332 0.18564 0.22953 0.18763 1.17423 0.81436 0.72196 0.70289 0.90674 0.91919 0.88302 0.21662 0.22919 0.16658 1.17444 0.81426 0.74817 0.61731 0.76059 0.91846 0.89472 0.04712 0.11052 0.14277 1.17423 0.81423 0.72978 0.63839 0.90881 0.83282 0.95822 0.13569 0.04299 0.19095 1.17468 0.81388 0.79042 0.32541 0.82684 0.88294 0.78421 0.16538 0.13739 0.20108 0.51433 0.24143 0.51186 0.24951 0.51179 0.22872 0.51413 0.24268 0.51205 0.27047 0.51343 0.27294 0.51170 0.25254 0.51431 0.28425 0.51259 0.26804 0.51164 0.25918 0.50997 0.26366 0.51217 0.25744 0.51255 0.26969 0.51002 0.26390 0.51132 0.25402 0.51250 0.23612 0.50129 0.22645 0.50152 0.24754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.385983 -0.485120 -0.476582 -0.524041 -0.579149 -0.036076 0.312530 -0.425572 -0.370953 -0.383552 -0.417632 -0.720620 -0.734769 -0.228350 -0.426095 -0.102236 0.244234 0.238626 0.259498 0.243184 0.217478 0.213629 0.235759 0.201437 0.219367 0.229177 0.226365 0.230391 0.217767 0.226071 0.234666 0.251380 0.272255 0.250946 0.00000 3.04609776e-01 1.30700149e+00 -4.35475207e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7742 3.3221 -0.1107 3.4129 -78.4164 -130.6143 -105.9840 -5.9253 0.6886 -4.1902 26.5885 -25.6094 -0.9791 -5.9253 0.6886 -4.1902 119.2064 79.8800 -22.6260 -22.8273 2.2301 -3.7379 9.7514 21.0046 -16.1172 -7.0569 -3075.3780 -2010.4723 -614.0457 114.0730 -6.6107 100.1413 -22.5968 -22.4709 -0.3502 -896.2468 -679.2550 -407.1006 -21.1353 -33.8807 33.4687 0 -1087.6948515 3.155E-9 3.756E-5 19.7678999,-19.0399736,-0.7279263,-4.4052952,0.5119426,-3.1153429 C01 [X(C10H18N1O4P1)] 0.3046098 1.3070015 -0.0435475 @ 0.000060990 0.000140327 0.000025756 -0.000014089 0.000021298 -0.000064087 0.000051486 0.000014139 -0.000014206 -0.000026639 -0.000063239 0.000092140 -0.000008995 -0.000068570 0.000033559 0.000096042 -0.000113665 -0.000062977 -0.000031813 -0.000001613 -0.000005705 0.000009140 -0.000003078 -0.000016681 0.000035891 0.000027571 0.000010203 0.000026168 -0.000069720 0.000047268 0.000012604 -0.000028276 -0.000010547 0.000003367 -0.000009518 -0.000010149 -0.000003744 0.000002060 -0.000002257 -0.000118786 -0.000016671 -0.000066277 0.000045489 0.000042329 -0.000010719 -0.000107291 0.000112385 0.000053254 -0.000012705 0.000001104 -0.000003870 -0.000003849 -0.000005714 -0.000006713 -0.000017036 -0.000002530 0.000003609 -0.000003995 0.000017411 0.000003980 -0.000010891 -0.000001148 -0.000001147 0.000000239 0.000008966 -0.000004917 -0.000004655 -0.000019688 0.000001854 0.000002522 -0.000006202 0.000003691 -0.000004714 -0.000010660 -0.000004921 -0.000002257 -0.000005932 -0.000003714 -0.000006225 -0.000009347 -0.000013497 -0.000002344 0.000017557 0.000013282 -0.000002013 -0.000004536 -0.000003031 0.000014637 -0.000001440 0.000016197 0.000011808 0.000020798 0.000008116 0.000009329 0.000011451 0.000010501 0.000004923 0.000001958 -0.000001938 -0.000002597 0.000002194 -0.000016058 229.08506099999988 AuxInfo=1/0/N:12,13,8,9,15,16,14,10,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)(14,15)/CRV:6.2,11.1,12.1,16.4/rA:34P4OOOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s2s7;s3s7;s8;s9;s4;s14;s6s15;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000227732 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.08506099999988 0 1 AuxInfo=1/0/N:12,13,8,9,15,16,14,10,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)(14,15)/CRV:6.2,11.1,12.1,16.4/rA:34P4OOOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s2s7;s3s7;s8;s9;s4;s14;s6s15;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1418.inp" -scrdir="/scratch/" chk=000227732-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 000227732 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000088 0.160167 0.029008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.3709736292 204 468 204 66 66 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.08506099999988 AuxInfo=1/0/N:12,13,8,9,15,16,14,10,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)(14,15)/CRV:6.2,11.1,12.1,16.4/rA:34P4OOOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s2s7;s3s7;s8;s9;s4;s14;s6s15;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.715763 0.000000 1.734565 2.726887 0.000000 1.748061 2.633350 2.738376 0.000000 1.574848 2.805724 2.777223 2.830774 0.000000 4.868633 5.360137 4.531342 3.623031 6.189781 0.000000 3.183591 2.551096 2.549355 3.833113 4.569423 4.730622 0.000000 4.596397 3.890628 3.863687 4.851776 6.065025 4.645883 1.564766 0.000000 3.733798 3.031619 3.048631 4.892597 4.743232 6.216225 1.559022 2.604763 0.000000 2.741222 1.504268 3.028386 3.157249 4.134856 4.766094 1.553650 2.522748 2.543957 0.000000 2.743134 3.020610 1.502798 3.223161 4.111209 3.871160 1.553085 2.485646 2.573100 2.525642 0.000000 5.654088 4.550241 5.167490 5.974044 7.055444 5.904462 2.636476 1.545162 3.142519 3.132624 3.924601 0.000000 4.846075 4.480605 3.699657 6.007194 5.741085 6.834393 2.627579 3.159991 1.543413 3.963979 3.143224 3.721664 0.000000 2.779434 4.046425 3.396866 1.477570 3.386563 3.522849 4.995699 5.920557 6.052600 4.559809 4.022219 7.184407 6.970036 0.000000 4.042033 4.971104 4.487518 2.403466 4.866781 2.665883 5.593166 6.165204 6.886681 5.124611 4.674842 7.392508 7.788679 1.540547 0.000000 4.338418 5.037148 4.333196 2.860063 5.496178 1.192943 4.980182 5.229753 6.409065 4.767244 4.057637 6.493159 7.174826 2.494164 1.473278 0.000000 3.618163 2.046633 4.016689 4.099197 4.837756 5.682183 2.213514 2.856827 2.763980 1.100978 3.503463 2.884450 4.231095 5.547090 6.069282 5.724653 0.000000 3.024477 2.127124 3.405448 2.780753 4.511517 3.940771 2.207645 2.721377 3.518526 1.107124 2.779148 3.421978 4.814433 4.117759 4.384599 3.944830 1.808274 0.000000 3.021936 3.386500 2.134010 2.851826 4.486290 2.767362 2.203043 2.683611 3.537455 2.771777 1.107164 4.168022 4.152037 3.498883 3.836792 3.029500 3.805740 2.564671 0.000000 3.633869 4.019789 2.053905 4.190143 4.821099 4.327629 2.211688 2.784816 2.820713 3.503393 1.101140 4.232041 2.801149 4.774180 5.397855 4.669146 4.379836 3.806854 1.800210 0.000000 4.686437 4.109519 4.086505 4.529155 6.240043 3.745869 2.188484 1.109566 3.546136 2.717253 2.679932 2.176702 4.173928 5.495924 5.484980 4.425504 3.186751 2.445514 2.399982 3.111319 0.000000 5.159570 4.706091 4.079725 5.488800 6.567742 4.903019 2.181714 1.107687 2.883308 3.476761 2.648179 2.170977 2.861673 6.391411 6.643309 5.608211 3.880271 3.708056 2.929507 2.482990 1.768314 0.000000 3.155831 2.633752 2.701493 4.602654 3.882602 6.523161 2.179144 3.543035 1.106056 2.746529 2.815632 4.149468 2.170201 5.733125 6.770674 6.522300 3.041614 3.778180 3.826851 3.166995 4.352354 3.867877 0.000000 4.415028 3.318804 4.034047 5.520386 5.384056 6.890346 2.176628 2.865313 1.107993 2.723531 3.515427 2.821549 2.176896 6.804022 7.577709 7.102975 2.480582 3.739659 4.357219 3.843795 3.848491 3.310649 1.765359 0.000000 5.569254 4.244174 5.426564 5.791536 6.946518 6.033372 2.943541 2.214895 3.529388 2.853447 4.330410 1.105076 4.442524 7.099477 7.275356 6.498991 2.318805 3.058070 4.484639 4.865842 2.557452 3.109774 4.372384 3.034567 0.000000 5.963642 4.818841 5.407347 6.564864 7.231509 6.811458 2.927302 2.208493 2.843729 3.581920 4.297998 1.104404 3.216294 7.807656 8.181870 7.353939 3.208208 4.139655 4.780622 4.473672 3.110084 2.546451 3.873004 2.298812 1.786626 0.000000 6.602269 5.570336 6.027110 6.756087 8.052652 6.132272 3.573524 2.183642 4.146893 4.105772 4.668660 1.104918 4.487586 7.882120 7.917423 6.874112 3.890217 4.201432 4.759874 4.851790 2.494541 2.486500 5.191960 3.861958 1.778667 1.781392 0.000000 4.680264 4.715968 3.258334 5.819851 5.498863 6.534355 2.936516 3.573769 2.207142 4.347983 2.865160 4.468302 1.104926 6.582563 7.442399 6.847193 4.846787 5.092472 3.880077 2.238893 4.428715 3.113511 2.533377 3.109042 5.220594 4.139777 5.172750 0.000000 5.618660 5.142860 4.428841 6.570507 6.666400 6.872159 2.920081 2.861072 2.213998 4.331559 3.538626 3.235371 1.105531 7.532234 8.173341 7.382498 4.517524 5.054484 4.381467 3.097478 3.894445 2.322626 3.109573 2.569030 4.141605 2.691831 3.789182 1.790077 0.000000 5.479099 5.060112 4.459236 6.814119 6.152901 7.907075 3.565654 4.153806 2.182895 4.726524 4.142256 4.466690 1.104975 7.797055 8.720821 8.194376 4.840940 5.677040 5.191472 3.815071 5.206871 3.892510 2.496447 2.488624 5.118926 3.749407 5.234423 1.776001 1.781308 0.000000 2.896971 4.388156 2.985318 2.136828 3.426272 3.605215 4.953037 5.897567 5.906179 4.853517 3.722284 7.283907 6.608494 1.106540 2.197973 2.766968 5.911571 4.554939 3.296652 4.261534 5.561477 6.187581 5.579485 6.786698 7.361579 7.836644 7.969775 6.065767 7.189095 7.428146 0.000000 3.175846 4.481194 4.102447 2.121526 3.294243 4.548355 5.834876 6.872476 6.761234 5.254846 4.944917 8.071921 7.736430 1.104446 2.182368 3.444310 6.163353 4.879391 4.535094 5.706853 6.496141 7.387872 6.299916 7.472096 7.909383 8.651169 8.822961 7.355571 8.385773 8.480302 1.805744 0.000000 4.361306 5.013024 5.112778 2.622616 5.166285 3.202786 5.922047 6.458660 7.239997 5.182288 5.254233 7.522688 8.294724 2.169985 1.105134 2.109185 5.997320 4.344941 4.428587 6.099311 5.733952 7.081199 7.125729 7.800776 7.246483 8.353896 8.045687 8.074224 8.667475 9.209199 3.100099 2.501618 0.000000 4.908790 5.993406 5.255618 3.376520 5.537600 3.221686 6.576705 7.127868 7.838890 6.199363 5.526924 8.406539 8.646718 2.177078 1.106527 2.119759 7.162953 5.479720 4.689405 6.129710 6.430632 7.515619 7.692081 8.585776 8.336476 9.196409 8.891112 8.203797 9.036404 9.576192 2.551827 2.507685 1.786731 0.000000 C10H18NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.08506099999988 AuxInfo=1/0/N:12,13,8,9,15,16,14,10,11,7,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)(14,15)/CRV:6.2,11.1,12.1,16.4/rA:34P4OOOO1N1CCCCCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s2s7;s3s7;s8;s9;s4;s14;s6s15;s10;s10;s11;s11;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6314206 0.3465515 0.2684139 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= 9316 NPrTT= 46142 LenC2= 8536 LenP2D= 27386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.24D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1087.16829893890 -1086.83260498965 0.335693949244 -1087.30152292324 -0.468917933588 -1086.43609696772 0.865425955523 -1087.66579915931 -1.229702191586 -1087.67229279758 -0.006493638278 -1087.69342289367 -0.021130096083 -1087.69471727907 -0.001294385406 -1087.69484380559 -0.000126526520 -1087.69485925162 -0.000015446032 -1087.69480409132 0.000055160305 -1087.69480433992 -0.000000248599 -1087.69480450494 -0.000000165026 -1087.69480473762 -0.000000232678 -1087.69480476778 -0.000000030159 -1087.69480477290 -0.000000005115 -1087.69480477304 -0.000000000142 -1087.69480477310 -0.000000000063 -1087.69480477308 0.000000000020 -1087.69480477 19 1.082901473853e+03 -5.260992880040e+03 1.737025627785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941982. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.11D-15 1.00D-09 XBig12= 1.76D+02 3.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.11D-15 1.00D-09 XBig12= 9.42D+01 3.60D+00. 102 vectors produced by pass 2 Test12= 9.11D-15 1.00D-09 XBig12= 4.11D-01 6.90D-02. 102 vectors produced by pass 3 Test12= 9.11D-15 1.00D-09 XBig12= 3.16D-04 2.27D-03. 59 vectors produced by pass 4 Test12= 9.11D-15 1.00D-09 XBig12= 4.19D-08 2.59D-05. 7 vectors produced by pass 5 Test12= 9.11D-15 1.00D-09 XBig12= 3.14D-12 2.29D-07. 1 vectors produced by pass 6 Test12= 9.11D-15 1.00D-09 XBig12= 6.90D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.384 -13.185 147.094 -1.229 -0.306 115.070 247.674 -40.795 271.843 -4.891 5.360 209.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262S Sun Jan 7 12:49:44 2018 -76.52608 -18.80907 -18.80531 -18.80367 -18.76085 -14.03087 -9.99119 -9.96932 -9.96772 -9.96768 -9.96447 -9.93580 -9.91281 -9.90034 -9.89760 -9.88952 -6.49529 -4.71173 -4.71145 -4.71110 -0.99767 -0.94897 -0.93644 -0.89654 -0.85393 -0.77011 -0.75057 -0.68539 -0.67446 -0.64016 -0.63036 -0.59725 -0.57092 -0.54646 -0.50433 -0.49496 -0.46977 -0.46687 -0.44950 -0.43434 -0.43024 -0.42324 -0.41382 -0.40122 -0.39719 -0.37443 -0.37183 -0.36865 -0.36670 -0.36140 -0.33596 -0.33272 -0.32332 -0.32054 -0.31895 -0.31370 -0.30837 -0.30590 -0.29436 -0.29369 -0.28452 -0.26891 -0.26633 -0.25904 -0.25260 -0.24886 -0.07146 -0.03301 -0.02523 -0.00596 0.00717 0.04712 0.04963 0.06035 0.06922 0.07972 0.08724 0.08766 0.09865 0.10304 0.11514 0.11646 0.12187 0.12548 0.13306 0.13980 0.14237 0.14611 0.14995 0.15530 0.15992 0.16548 0.16814 0.17578 0.18129 0.18738 0.19782 0.20923 0.21270 0.21899 0.22907 0.23435 0.24817 0.25552 0.26054 0.27527 0.29268 0.29580 0.30246 0.31096 0.31688 0.32657 0.33765 0.34746 0.35790 0.35941 0.36447 0.37407 0.38277 0.39843 0.40405 0.41190 0.42772 0.44365 0.45407 0.46303 0.47011 0.47663 0.49762 0.51444 0.52618 0.52927 0.55191 0.57150 0.58122 0.59471 0.60998 0.61795 0.63670 0.66596 0.70973 0.72655 0.76389 0.78696 0.78983 0.81242 0.83920 0.85789 0.86046 0.88859 0.90148 0.91589 0.92429 0.94580 0.97415 0.98875 1.00064 1.00680 1.02734 1.04788 1.05147 1.06752 1.07668 1.08540 1.09455 1.10558 1.11827 1.12857 1.13790 1.15817 1.17591 1.21363 1.21976 1.25504 1.25697 1.27233 1.32855 1.34268 1.37647 1.39953 1.52321 1.60146 1.62087 1.77915 4.62331 4.67244 4.74577 6.24181 22.39678 22.44108 22.51170 22.56709 22.59213 22.59726 22.60504 22.64621 22.66741 22.67293 31.47627 41.43722 41.45453 41.49102 41.56156 166.59973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.385932 -0.485123 -0.476404 -0.524024 -0.579259 -0.036300 0.312285 -0.425725 -0.370449 -0.383497 -0.417840 -0.720567 -0.734980 -0.228157 -0.426410 -0.101784 0.244208 0.238622 0.259454 0.243254 0.217507 0.213695 0.235686 0.201338 0.219374 0.229160 0.226368 0.230448 0.217823 0.226099 0.234639 0.251383 0.272271 0.250970 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 P O O O O N C C C C C C C C C C 1.385932 -0.485123 -0.476404 -0.524024 -0.579259 -0.036300 0.312285 0.005478 0.066574 0.099333 0.084869 -0.045665 -0.060610 0.257865 0.096832 -0.101784 0.00000 9.77645742e-02 1.33803572e+00 -5.16048775e-02 1.64383807e+02 -1.31845469e+01 1.47093774e+02 -1.22873619e+00 -3.06173515e-01 1.15070137e+02 -13.1831 -8.3747 -0.0020 -0.0019 -0.0018 8.5038 19.7145 36.0759 50.5737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6641 36.0326 50.3852 63.6782 75.2613 93.0033 102.0802 145.3809 160.5775 176.3724 199.0494 214.1159 230.9569 243.8409 268.2733 288.2471 291.3533 306.5157 330.3674 341.7343 371.4765 384.2777 401.9086 417.1142 450.7629 486.3823 543.7148 575.1052 615.6399 675.0726 696.9121 717.2311 758.8576 782.6362 824.9583 871.3989 885.9893 891.6917 916.7846 919.7185 957.3641 987.1886 1002.6059 1021.0483 1029.0846 1052.3986 1055.1681 1066.2824 1074.0033 1093.2623 1160.1495 1167.8163 1183.4000 1195.4960 1221.4428 1228.7017 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