Gaussian 09 GINC-KIMIK2027 CBGUSER 000279025 EM64L-G09RevD.01 23-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 270.1820999999998 0 1 AuxInfo=1/0/N:17,18,21,20,16,15,13,9,10,14,11,12,8,19,7,4,5,6,3,2,1/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:38OON2N2N2N2NC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s3;s4s8;s5s8;s6;s1s11;s11;s2s13;s12;s14s15;s9;s10;s4s5s7;s1;s2;s13;s15;s16;s17;s17;s17;s18;s18;s18;s7;s7;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29271.inp" -scrdir="/scratch/" chk=000279025.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 000279025 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 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 20 20 20 21 21 21 12 20 14 21 6 8 9 19 10 19 11 19 31 32 9 10 17 18 12 13 15 14 22 16 16 23 24 25 26 27 28 29 30 33 34 35 36 37 38 1.3825 1.4466 1.3812 1.4468 1.2524 1.4191 1.3588 1.388 1.3539 1.3923 1.4438 1.3731 1.0075 1.0076 1.4293 1.4346 1.4842 1.4885 1.4203 1.4002 1.4007 1.4013 1.0864 1.4061 1.3937 1.0874 1.0881 1.1009 1.1043 1.106 1.1012 1.1035 1.102 1.0936 1.0935 1.0983 1.0938 1.0979 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 6 9 10 3 19 19 31 3 3 9 4 4 8 5 5 8 6 6 12 1 1 11 11 11 14 2 2 13 12 12 16 14 14 15 9 9 9 25 25 26 10 10 10 28 28 29 4 4 5 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 19 19 11 31 32 32 9 10 10 8 17 17 8 18 18 12 13 13 11 15 15 14 22 22 13 16 16 16 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 7 7 33 34 35 34 35 35 36 37 38 37 38 38 117.2992 117.6905 119.6046 117.5271 117.2899 117.2005 120.3464 120.3082 119.041 127.9576 114.0681 117.958 121.095 115.8099 123.0941 121.3394 116.4086 122.2519 119.2084 120.6786 119.6806 113.941 125.4597 120.5978 118.747 119.5595 121.6933 125.3481 112.7675 121.8839 119.8633 120.8505 119.2862 119.2178 119.5518 121.2303 112.7642 111.2431 111.2411 107.8786 107.9806 105.3839 112.5711 110.8684 110.9784 108.0376 107.9713 106.142 124.7794 117.7185 117.5 110.5512 110.4912 101.4656 112.0764 110.8803 110.9025 110.4097 101.7192 110.3807 110.9585 111.9635 110.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 20 20 12 12 12 21 21 14 14 14 8 6 6 19 19 9 9 19 19 10 10 3 3 31 31 32 32 3 3 10 10 3 3 9 9 4 4 4 8 8 8 5 5 5 8 8 8 6 6 13 13 6 6 12 12 1 1 11 11 11 11 22 22 2 2 13 13 12 12 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 20 20 20 14 14 21 21 21 6 8 8 9 9 19 19 10 10 19 19 11 11 19 19 19 19 9 9 9 9 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 15 33 34 35 13 16 36 37 38 11 9 10 8 17 5 7 8 18 4 7 12 13 4 5 4 5 4 17 4 17 5 18 5 18 25 26 27 25 26 27 28 29 30 28 29 30 1 15 1 15 14 22 14 22 16 23 16 23 2 16 2 16 15 24 15 24 14 24 14 24 -178.6212 0.9347 61.6891 -62.9639 179.3626 -0.695 179.5351 -61.8083 -179.6455 62.5214 179.5879 5.3123 -176.2001 0.0358 179.6894 -0.8957 178.5679 0.1682 -179.9366 0.7917 -178.6729 110.4514 -77.1184 176.9884 -3.5083 3.3856 -177.1111 179.2695 -0.3583 0.8329 -178.7949 -179.5916 0.5195 -0.9416 179.1695 -2.4718 118.8828 -123.9573 177.1742 -61.4712 55.6887 2.341 123.4945 -118.8059 -177.7649 -56.6114 61.0881 -8.8888 171.5314 178.6042 -0.9756 -171.2291 8.5796 1.1656 -179.0257 -179.3241 0.7034 0.2043 -179.7682 179.6232 -0.6268 -0.1812 179.5688 179.6416 -0.222 -0.1373 179.999 0.3471 -179.7916 -179.6799 0.1813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10932 LenP2D= 34343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.42D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00340 0.00797 0.01072 0.01076 0.01409 0.01430 0.01516 0.01696 0.01808 0.01829 0.01928 0.01939 0.01955 0.01976 0.02024 0.02028 0.02048 0.02054 0.02077 0.02087 0.02107 0.02139 0.02141 0.02553 0.04610 0.07004 0.07278 0.07416 0.07455 0.07708 0.09921 0.09997 0.10591 0.10632 0.14097 0.15668 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16020 0.16034 0.16039 0.16071 0.16156 0.16290 0.16738 0.22388 0.22927 0.23722 0.24400 0.24819 0.24966 0.25000 0.25000 0.25014 0.25034 0.25122 0.25205 0.25472 0.26711 0.30926 0.32425 0.33092 0.33228 0.33326 0.33415 0.33549 0.33619 0.33804 0.33890 0.33930 0.34382 0.34384 0.34403 0.34431 0.34820 0.35068 0.35224 0.35384 0.37023 0.38651 0.39068 0.39353 0.40403 0.41307 0.42264 0.43916 0.44217 0.45844 0.46358 0.46386 0.46462 0.46631 0.46782 0.48714 0.49104 0.50489 0.51215 0.53794 0.55989 0.57213 0.71799 RFO step: Lambda=-8.30089281D-08. 1 2 3 0.00158230 0.00000344 0.00000000 0.00000329 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.64260 2.77011 2.65753 2.76673 2.49056 2.66654 2.57804 2.59626 2.56734 2.60135 2.69200 2.59320 1.92140 1.92146 2.73540 2.72609 2.84435 2.85393 2.70897 2.69266 2.68481 2.65513 2.06645 2.68270 2.65463 2.06602 2.06774 2.08162 2.08657 2.08685 2.08018 2.08641 2.08692 2.09282 2.09289 2.07812 2.09312 2.07857 2.09318 2.04973 2.04028 2.03988 2.05119 2.03093 1.98900 2.07879 2.07791 2.12648 2.24135 1.99497 2.04687 2.10122 2.01471 2.16726 2.12707 2.03337 2.12274 2.03314 2.16368 2.08636 2.04295 2.15951 2.08073 2.10152 2.03355 2.14812 2.17883 2.01013 2.09423 2.10485 2.10458 2.07376 2.09868 2.07141 2.11310 1.89769 1.94081 1.94056 1.93540 1.93443 1.81460 1.90296 1.93541 1.93433 1.91744 1.91562 1.85780 2.20908 2.03748 2.03662 1.94509 1.94495 1.82963 1.91416 1.91411 1.91417 1.94223 1.83692 1.94229 1.91623 1.90880 1.91630 3.14058 -0.00145 1.07071 -1.07387 3.14001 0.00011 3.14136 -1.06576 -3.14042 1.06798 3.14116 0.00022 -3.14108 -0.00026 -3.14151 -0.00090 3.14060 0.00032 3.14109 0.00087 -3.14063 3.13762 -0.00446 -3.14025 0.00126 -0.00057 3.14095 -3.13999 0.00123 0.00130 -3.14066 3.13999 -0.00074 -0.00134 3.14112 0.00173 2.13746 -2.13262 -3.13952 -1.00378 1.00932 0.01226 2.12563 -2.09815 -3.13015 -1.01678 1.04262 0.00004 -3.14113 -3.14108 0.00093 3.14127 -0.00065 -0.00082 3.14044 -3.14156 0.00004 -0.00043 3.14118 3.14143 0.00019 0.00019 -3.14105 -3.14095 -0.00008 0.00033 3.14120 -0.00021 -3.14106 3.14138 0.00052 -0.00003 -0.00002 0.00001 -0.00001 -0.00009 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00003 -0.00002 0.00001 0.00018 -0.00018 -0.00001 -0.00003 -0.00006 0.00001 -0.00031 -0.00005 0.00001 0.00002 0.00008 0.00013 -0.00011 -0.00006 0.00009 0.00008 0.00005 -0.00002 0.00002 0.00007 -0.00002 0.00001 0.00000 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-0.00226 -0.00189 -0.00215 -0.00214 -0.00061 -0.00038 -0.00035 -0.00012 0.00047 0.00047 0.00019 0.00019 0.00022 0.00020 -0.00002 -0.00005 -0.00018 -0.00013 -0.00017 -0.00012 0.00003 0.00002 -0.00002 -0.00003 0.00009 0.00011 0.00011 0.00013 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00002 -0.00008 0.00000 0.00000 0.00007 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00014 0.00000 0.00006 0.00002 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00010 -0.00010 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00003 0.00010 -0.00011 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00001 0.00005 0.00001 -0.00006 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00006 -0.00005 0.00000 0.00005 0.00003 0.00003 -0.00003 -0.00012 0.00008 -0.00019 0.00031 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 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0.00001 0.00003 -0.00001 0.00000 0.00014 0.00002 0.00002 -0.00005 0.00004 0.00007 -0.00011 0.00017 -0.00008 -0.00010 0.00002 0.00001 -0.00003 0.00004 0.00009 -0.00012 0.00018 -0.00011 -0.00007 0.00002 0.00001 -0.00002 0.00009 0.00000 -0.00009 0.00004 0.00002 -0.00006 0.00009 -0.00015 0.00006 -0.00003 -0.00011 0.00014 0.00004 -0.00003 0.00014 -0.00020 0.00010 -0.00004 0.00003 -0.00013 0.00020 -0.00042 0.00041 -0.00009 0.00000 0.00003 -0.00003 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00120 -0.00128 0.00111 0.00112 0.00108 0.00013 0.00012 -0.00006 -0.00005 -0.00004 -0.00011 -0.00034 -0.00061 0.00008 -0.00019 0.00013 0.00000 0.00013 0.00031 -0.00023 -0.00011 0.00009 -0.00008 0.00032 0.00021 -0.00027 -0.00038 -0.00043 -0.00014 -0.00015 0.00014 0.00028 0.00010 0.00004 -0.00014 -0.00011 -0.00036 -0.00035 -0.00039 -0.00064 -0.00063 -0.00495 -0.00554 -0.00561 -0.00478 -0.00536 -0.00543 -0.00049 -0.00041 -0.00033 -0.00025 0.00046 0.00047 0.00028 0.00030 0.00015 0.00007 0.00006 -0.00002 -0.00013 -0.00012 -0.00015 -0.00014 -0.00007 0.00000 -0.00007 -0.00001 0.00010 0.00004 0.00018 0.00012 2.64246 2.77012 2.65755 2.76674 2.49072 2.66639 2.57804 2.59622 2.56728 2.60137 2.69172 2.59318 1.92143 1.92149 2.73552 2.72621 2.84427 2.85388 2.70897 2.69274 2.68486 2.65518 2.06646 2.68274 2.65462 2.06605 2.06776 2.08166 2.08661 2.08682 2.08020 2.08652 2.08683 2.09285 2.09292 2.07812 2.09316 2.07858 2.09321 2.04973 2.04028 2.04002 2.05121 2.03095 1.98895 2.07884 2.07798 2.12637 2.24152 1.99489 2.04677 2.10124 2.01472 2.16722 2.12711 2.03346 2.12262 2.03332 2.16357 2.08630 2.04296 2.15951 2.08071 2.10161 2.03355 2.14803 2.17887 2.01015 2.09417 2.10494 2.10443 2.07382 2.09865 2.07129 2.11324 1.89772 1.94078 1.94069 1.93520 1.93453 1.81455 1.90300 1.93528 1.93453 1.91702 1.91603 1.85771 2.20908 2.03752 2.03658 1.94504 1.94496 1.82964 1.91417 1.91410 1.91419 1.94223 1.83693 1.94230 1.91621 1.90881 1.91629 3.13939 -0.00273 1.07182 -1.07275 3.14109 0.00023 3.14148 -1.06582 -3.14047 1.06794 3.14106 -0.00012 3.14150 -0.00018 3.14148 -0.00078 3.14060 0.00045 3.14140 0.00064 -3.14074 3.13771 -0.00454 -3.13993 0.00147 -0.00083 3.14057 -3.14042 0.00110 0.00115 -3.14052 3.14027 -0.00064 -0.00130 3.14097 0.00162 2.13711 -2.13297 -3.13991 -1.00442 1.00869 0.00731 2.12010 -2.10376 -3.13492 -1.02214 1.03719 -0.00045 -3.14154 -3.14142 0.00068 -3.14146 -0.00017 -0.00054 3.14074 -3.14142 0.00010 -0.00036 3.14116 3.14131 0.00007 0.00004 -3.14119 -3.14101 -0.00008 0.00025 3.14119 -0.00010 -3.14102 3.14156 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.009091 0.001582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.591519e-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 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 20 20 20 21 21 21 12 20 14 21 6 8 9 19 10 19 11 19 31 32 9 10 17 18 12 13 15 14 22 16 16 23 24 25 26 27 28 29 30 33 34 35 36 37 38 1.3984 1.4659 1.4063 1.4641 1.318 1.4111 1.3642 1.3739 1.3586 1.3766 1.4245 1.3723 1.0168 1.0168 1.4475 1.4426 1.5052 1.5102 1.4335 1.4249 1.4207 1.405 1.0935 1.4196 1.4048 1.0933 1.0942 1.1015 1.1042 1.1043 1.1008 1.1041 1.1044 1.1075 1.1075 1.0997 1.1076 1.0999 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 14 6 9 10 3 19 19 31 3 3 9 4 4 8 5 5 8 6 6 12 1 1 11 11 11 14 2 2 13 12 12 16 14 14 15 9 9 9 25 25 26 10 10 10 28 28 29 4 4 5 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 19 19 11 31 32 32 9 10 10 8 17 17 8 18 18 12 13 13 11 15 15 14 22 22 13 16 16 16 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 7 7 33 34 35 34 35 35 36 37 38 37 38 38 117.441 116.8992 116.8764 117.5247 116.364 113.9613 119.106 119.0557 121.8382 128.4198 114.3032 117.277 120.3909 115.4344 124.1747 121.8722 116.5038 121.624 116.4905 123.9698 119.5397 117.0521 123.7306 119.2173 120.408 116.5138 123.0783 124.8375 115.1721 119.9905 120.5991 120.5834 118.8175 120.2455 118.683 121.0715 108.7294 111.2003 111.1856 110.8905 110.8346 103.9687 109.0318 110.8909 110.8287 109.8615 109.7569 106.4443 126.5711 116.7392 116.6897 111.4455 111.4376 104.83 109.6731 109.6704 109.6737 111.2815 105.2479 111.2853 109.7917 109.366 109.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 20 20 12 12 12 21 21 14 14 14 8 6 6 19 19 9 9 19 19 10 10 3 3 31 31 32 32 3 3 10 10 3 3 9 9 4 4 4 8 8 8 5 5 5 8 8 8 6 6 13 13 6 6 12 12 1 1 11 11 11 11 22 22 2 2 13 13 12 12 23 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 12 12 20 20 20 14 14 21 21 21 6 8 8 9 9 19 19 10 10 19 19 11 11 19 19 19 19 9 9 9 9 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 15 33 34 35 13 16 36 37 38 11 9 10 8 17 5 7 8 18 4 7 12 13 4 5 4 5 4 17 4 17 5 18 5 18 25 26 27 25 26 27 28 29 30 28 29 30 1 15 1 15 14 22 14 22 16 23 16 23 2 16 2 16 15 24 15 24 14 24 14 179.9422 -0.0833 61.3472 -61.5285 179.9094 0.0061 179.9868 -61.0634 -179.933 61.1905 179.9754 0.0128 180.0296 -0.0147 180.0045 -0.0518 179.9431 0.0183 179.9711 0.05 -179.9449 179.7726 -0.2554 -179.9232 0.0722 -0.0325 179.9629 -179.9084 0.0707 0.0744 -179.9466 179.9083 -0.0422 -0.0769 179.9727 0.0989 122.4677 -122.1904 -179.8811 -57.5124 57.8296 0.7027 121.7898 -120.2152 -179.3443 -58.2572 59.7377 0.0024 -179.9733 -179.9709 0.0534 -180.0183 -0.0371 -0.0471 179.934 -179.9983 0.0022 -0.0244 179.9761 179.9909 0.011 0.011 -179.9689 -179.963 -0.0043 0.0188 179.9774 -0.0118 -179.9695 179.9877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1820999999998 AuxInfo=1/0/N:17,18,21,20,16,15,13,9,10,14,11,12,8,19,7,4,5,6,3,2,1/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:38OON2N2N2N2NC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s3;s4s8;s5s8;s6;s1s11;s11;s2s13;s12;s14s15;s9;s10;s4s5s7;s1;s2;s13;s15;s16;s17;s17;s17;s18;s18;s18;s7;s7;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532799 0.000000 3.427182 5.504473 0.000000 6.063311 8.947591 3.772665 0.000000 6.610882 8.853676 3.660291 2.463751 0.000000 2.692957 4.936104 1.252357 4.269134 4.725214 0.000000 8.113334 10.766789 5.522505 2.363247 2.364218 6.321759 0.000000 4.401900 6.812897 1.419109 2.428020 2.431378 2.310457 4.111330 0.000000 4.816772 7.666263 2.559702 1.358765 2.810959 2.918992 3.592344 1.429330 0.000000 5.489918 7.561558 2.394262 2.805623 1.353914 3.553459 3.587267 1.434602 2.454329 0.000000 2.349947 3.714984 2.303439 5.709898 5.961603 1.443761 7.714041 3.629003 4.361887 4.688978 0.000000 1.382543 4.152424 3.329079 6.527539 6.893001 2.470405 8.582349 4.580844 5.192711 5.646828 1.420276 0.000000 3.647391 2.472059 3.090155 6.536546 6.584526 2.471397 8.427522 4.402941 5.231685 5.295551 1.400180 2.438668 0.000000 4.155183 1.381219 4.407324 7.907217 7.934823 3.737276 9.817058 5.763722 6.584933 6.622375 2.410715 2.777527 1.401328 0.000000 2.473929 3.615095 4.590470 7.908638 8.197384 3.755051 9.955430 5.910422 6.564956 6.912426 2.450393 1.400714 2.826666 2.415048 0.000000 3.720470 2.321185 5.031872 8.522221 8.663645 4.253382 10.518178 6.414745 7.169364 7.340468 2.817646 2.418358 2.454016 1.406057 1.393690 0.000000 4.387975 7.480201 3.115115 2.409431 4.293840 2.833814 4.771778 2.561775 1.484246 3.845029 4.161404 4.812762 5.109047 6.354441 6.133412 6.805283 0.000000 5.791692 7.227428 2.807947 4.293411 2.416908 4.055573 4.780480 2.559853 3.842052 1.488509 4.824374 5.761364 5.218867 6.408870 6.861566 7.150828 5.118971 0.000000 6.816810 9.436423 4.150540 1.388032 1.392348 4.964314 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0.79307 0.91255 0.19883 0.11266 0.15630 1.17432 0.81428 0.75119 0.67984 0.94921 0.78643 0.91736 0.19915 0.10940 0.15969 0.51557 0.22354 0.51843 0.23622 0.51397 0.23239 0.50898 0.24880 0.50315 0.25312 0.50121 0.24427 0.50777 0.24943 0.50424 0.24711 0.50590 0.25542 0.49236 0.17337 0.49235 0.17367 0.51697 0.26060 0.51722 0.26204 0.51436 0.24280 0.51735 0.26089 0.51453 0.24305 0.51738 0.26049 1.3815 0.1728 0.0456 1.3930 -102.1609 -107.5299 -121.0896 -3.3972 -3.0003 9.0187 8.0993 2.7302 -10.8295 -3.3972 -3.0003 9.0187 235.3682 8.8455 1.2298 -53.2547 12.2058 -8.7050 -9.9511 2.4294 7.4891 -30.0736 -6376.7942 -1792.6456 -828.9282 -110.2027 -113.0918 76.4366 -23.2573 99.3738 -102.6971 -1575.0483 -1507.7287 -425.1060 55.9590 39.2865 17.6944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1820999999998 AuxInfo=1/0/N:17,18,21,20,16,15,13,9,10,14,11,12,8,19,7,4,5,6,3,2,1/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:38OON2N2N2N2NC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s3;s4s8;s5s8;s6;s1s11;s11;s2s13;s12;s14s15;s9;s10;s4s5s7;s1;s2;s13;s15;s16;s17;s17;s17;s18;s18;s18;s7;s7;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.643598 0.000000 4.021697 5.128678 0.000000 6.173320 8.909691 3.781069 0.000000 7.294849 8.330009 3.669317 2.456870 0.000000 2.705096 5.004368 1.317950 4.263569 4.765137 0.000000 8.459164 10.481000 5.506323 2.338204 2.339875 6.310427 0.000000 4.864915 6.506466 1.411072 2.440180 2.448778 2.325845 4.103874 0.000000 4.881634 7.664568 2.573897 1.364241 2.826458 2.906678 3.578344 1.447509 0.000000 6.244064 6.979943 2.397444 2.800786 1.358579 3.600674 3.565157 1.442587 2.467857 0.000000 2.415355 3.776502 2.300279 5.682194 5.964969 1.424546 7.674386 3.602626 4.329195 4.693941 0.000000 1.398401 4.245557 3.597633 6.537320 7.188964 2.430245 8.693337 4.755728 5.178187 5.982530 1.433523 0.000000 3.722873 2.491844 2.756056 6.502151 6.258258 2.515553 8.244872 4.166276 5.216503 4.906640 1.424894 2.469705 0.000000 4.239981 1.406305 4.159733 7.889477 7.637939 3.784722 9.649033 5.570489 6.586041 6.281526 2.455830 2.843043 1.405033 0.000000 2.486059 3.689083 4.761823 7.929770 8.421550 3.735789 10.043708 6.029797 6.566708 7.155901 2.462068 1.420741 2.829531 2.449029 0.000000 3.756159 2.385651 4.985281 8.517789 8.616716 4.258555 10.467967 6.367363 7.164751 7.283579 2.835855 2.454331 2.446117 1.419622 1.404772 0.000000 3.925968 7.828777 3.172931 2.427030 4.328981 2.824524 4.763382 2.609308 1.505167 3.887770 4.147055 4.587885 5.339709 6.585275 6.007560 6.866038 0.000000 6.831350 6.273722 2.815215 4.310302 2.440855 4.132260 4.780272 2.578094 3.874972 1.510233 4.853354 6.264667 4.615110 5.860369 7.228170 7.060856 5.183756 0.000000 7.197927 9.138734 4.134939 1.373883 1.376577 4.956881 1.372264 2.731614 2.341167 2.324155 6.308485 7.357066 6.877491 8.282222 8.692633 9.096559 3.693708 3.697516 0.000000 1.465882 6.473909 5.487578 7.405219 8.703447 4.170828 9.728143 6.293929 6.176419 7.690871 3.751629 2.448195 4.917803 5.124824 2.865341 4.270033 5.040690 8.296531 8.515278 0.000000 6.499911 1.464089 4.992913 8.688300 7.719466 5.246749 9.983786 6.248568 7.561587 6.419739 4.299977 5.142777 2.875363 2.446280 4.893779 3.721954 8.003706 5.454891 8.697000 7.523378 0.000000 4.563194 2.815287 2.403956 6.156974 5.537212 2.716616 7.665750 3.726390 4.977793 4.180905 2.148782 3.437612 1.093519 2.201595 3.921954 3.457839 5.409094 3.658869 6.324696 5.860715 2.606444 0.000000 2.762434 4.541644 5.737164 8.685894 9.365800 4.617476 10.873530 6.940973 7.335935 8.133868 3.459954 2.189609 3.922599 3.431731 1.093290 2.156216 6.601747 8.282693 9.543138 2.541056 5.844891 5.015210 0.000000 4.660680 2.562123 6.053414 9.611427 9.661000 5.352755 11.547742 7.444589 8.258888 8.318362 3.929847 3.452056 3.427222 2.168805 2.181120 1.094203 7.941602 8.007325 10.175700 4.931814 4.022248 4.356492 2.496573 0.000000 4.709054 8.923208 4.234402 2.452064 4.751839 3.920898 4.634790 3.487188 2.131596 4.595476 5.217189 5.540725 6.436390 7.665484 6.948070 7.884572 1.101545 6.000467 3.825222 5.636519 9.103348 6.506035 7.452708 8.947412 0.000000 3.361267 7.435099 3.159944 3.184535 4.862390 2.571903 5.470439 2.924839 2.164885 4.265950 3.744555 4.053195 4.990203 6.158614 5.443535 6.346495 1.104163 5.422237 4.364165 4.452396 7.712344 5.176780 6.000014 7.402144 1.816588 0.000000 3.364712 7.443795 3.164392 3.182873 4.861777 2.579039 5.468847 2.926649 2.164818 4.266443 3.752066 4.059202 4.998643 6.166804 5.449533 6.353637 1.104316 5.423379 4.362877 4.454621 7.721534 5.185742 6.004897 7.409257 1.816103 1.739934 0.000000 7.918140 7.141419 3.896878 4.760369 2.481695 5.214687 4.684402 3.470143 4.606363 2.139332 5.951905 7.365117 5.656135 6.849910 8.313530 8.095122 6.016491 1.100781 3.855895 9.383951 6.181855 4.656184 9.373597 9.012013 6.730553 6.323326 6.320479 0.000000 6.631589 5.696004 2.776069 4.827780 3.188206 4.013886 5.473558 2.883941 4.235618 2.165403 4.547913 5.956408 4.171245 5.344439 6.824668 6.571774 5.408717 1.104081 4.354293 8.077205 4.868561 3.199998 7.887848 7.482293 6.293872 5.696348 5.423557 1.804588 0.000000 6.653107 5.714560 2.794400 4.826293 3.178468 4.032572 5.461580 2.892810 4.240986 2.164825 4.569633 5.979009 4.192323 5.365742 6.848214 6.594705 5.418045 1.104350 4.346609 8.099115 4.882420 3.218234 7.911796 7.504980 6.299849 5.432210 5.712286 1.803652 1.768871 0.000000 9.265357 10.836973 6.041036 3.263407 2.508504 6.976089 1.016762 4.684845 4.401106 3.858169 8.287409 9.394089 8.718699 10.111155 10.705975 11.025979 5.683884 4.827622 2.067438 10.577516 10.212852 8.038381 11.583259 12.089207 5.625854 6.359011 6.357913 4.498540 5.557367 5.541562 0.000000 8.655203 11.164976 6.090362 2.507138 3.265146 6.736834 1.016794 4.681446 3.864852 4.384579 8.141938 9.042657 8.846374 10.249374 10.430228 10.969665 4.796922 5.695091 2.066947 9.836003 10.760595 8.357679 11.192903 12.059994 4.434669 5.537981 5.536227 5.672207 6.355134 6.344210 1.777195 0.000000 2.135977 6.450820 5.981676 8.056520 9.272178 4.695891 10.360187 6.859817 6.817021 8.223984 4.117786 2.775299 5.140278 5.169975 2.851407 4.187680 5.730865 8.748084 9.135020 1.107471 7.580045 6.126812 2.335966 4.717209 6.339139 5.288034 4.984382 9.836782 8.397166 8.607623 11.192483 10.489130 0.000000 2.135909 6.452600 5.981939 8.053474 9.271524 4.694836 10.357287 6.859159 6.814570 8.224212 4.117963 2.776478 5.140836 5.171762 2.854906 4.190823 5.726935 8.749883 9.132849 1.107509 7.580972 6.126605 2.341416 4.720902 6.333506 4.977838 5.287790 9.840859 8.586525 8.420315 11.189880 10.485185 1.810774 0.000000 2.045321 7.483538 5.866408 7.203696 8.775581 4.566289 9.541645 6.455738 6.087406 7.891379 4.460601 3.321087 5.747412 6.108692 3.937867 5.338872 4.779420 8.672069 8.414976 1.099696 8.461269 6.608475 3.634502 6.028920 5.177247 4.238513 4.237652 9.732614 8.526451 8.547624 10.446397 9.536765 1.804361 1.804430 0.000000 6.483272 2.132506 4.625787 8.220375 7.174946 5.002921 9.439975 5.808505 7.142394 5.902794 4.214430 5.187923 2.856500 2.765375 5.118751 4.086448 7.668809 4.914205 8.175223 7.589126 1.107632 2.391051 6.111657 4.516304 8.755309 7.316438 7.537206 5.620183 4.529861 4.175158 9.645287 10.230606 7.804099 7.592174 8.472422 0.000000 7.504220 2.049502 6.072350 9.733785 8.643101 6.345957 10.939528 7.298225 8.633921 7.377153 5.369375 6.125562 3.949200 3.327329 5.720631 4.435078 9.102177 6.303085 9.679827 8.452070 1.099931 3.699514 6.591142 4.495817 10.201361 8.805758 8.815297 6.923631 5.707160 5.718528 11.112965 11.746683 8.453011 8.453891 9.425931 1.806030 0.000000 6.485440 2.132576 4.625720 8.222588 7.174295 5.004977 9.441645 5.808861 7.144399 5.901324 4.216372 5.189883 2.858375 2.766355 5.120155 4.087248 7.671988 4.909523 8.176386 7.591562 1.107663 2.393546 6.112951 4.516715 8.759487 7.531086 7.328464 5.611110 4.159100 4.539221 9.646514 10.233271 7.594185 7.807375 8.474543 1.807606 1.806103 0.000000 0.4821657 0.1638922 0.1226964 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10937 LenP2D= 34414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.16D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -966.262522948373 -966.367628281411 -0.105105333038 -966.432901215016 -0.065272933605 -964.726558703160 1.706342511856 -966.320130329781 -1.593571626621 -966.499587715218 -0.179457385437 -966.559867691021 -0.060279975803 -966.574944163399 -0.015076472378 -966.577687014274 -0.002742850876 -966.577987789660 -0.000300775385 -966.578017173736 -0.000029384076 -966.578024236106 -0.000007062371 -966.577992719292 0.000031516814 -966.577992592036 0.000000127256 -966.577993029144 -0.000000437108 -966.577993071174 -0.000000042030 -966.577993091210 -0.000000020036 -966.577993092760 -0.000000001549 -966.577993092915 -0.000000000155 -966.577993092955 -0.000000000040 -966.577993093 20 9.627525208109e+02 -5.446295971261e+03 1.921501471294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43533160e-01 6.79689844e-02 1.79426341e-02 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 8 8 7 7 7 7 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 1 1 1 1 0.010119517 0.002593232 0.000479592 -0.009702025 -0.006542223 -0.001809957 0.029296201 -0.035212740 0.032230571 0.016067850 -0.005619624 0.003449112 0.016485537 0.004847970 -0.006936964 -0.035252910 0.035852957 -0.027590222 -0.008461319 0.001630090 0.002021271 -0.003214705 -0.002986578 0.001595481 0.006566149 -0.000565232 -0.000769834 0.007078463 0.004080872 -0.004438211 0.004113382 0.001627230 0.000122541 0.009505649 -0.006664194 -0.007103127 0.002323109 -0.003945909 -0.000605983 -0.010715777 0.005370772 0.004559483 -0.002165788 0.006333140 0.003540929 0.000023955 0.000344074 0.000091752 -0.009871646 0.013214745 -0.009546146 -0.008164606 -0.008319133 0.011318900 -0.015455771 -0.001342233 0.002048553 0.014897050 0.001523782 -0.001931824 -0.013972086 -0.000303760 0.001769607 0.003097752 -0.003104654 -0.002336144 -0.001644935 0.003511038 0.002251244 -0.003139350 -0.001610077 -0.000555390 0.006039661 -0.003226342 0.002155252 -0.002035385 -0.000235767 0.001844528 -0.002200861 -0.002452926 -0.000040849 0.004054982 0.002702345 -0.003548229 -0.002070320 0.000375086 -0.000964029 -0.002566882 -0.000064141 -0.000621840 0.001331762 -0.007505990 0.006389810 0.000239077 0.006728726 -0.007115241 -0.005685179 0.000880054 0.007358116 -0.007109545 0.006219295 -0.001980941 -0.003733530 0.006733341 0.003901393 0.005622438 -0.001615320 -0.007557381 0.003411218 -0.006880638 -0.003755413 0.006888867 -0.006371267 0.002079593 0.035852957 0.009450251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.599355497415 -966.599365094321 -0.000009596906 -966.599364972753 0.000000121569 -966.599365141918 -0.000000169165 -966.599365162379 -0.000000020461 -966.599365166450 -0.000000004071 -966.599365166615 -0.000000000165 -966.599365166694 -0.000000000079 -966.599365166708 -0.000000000014 -966.599365167 9 9.621196316977e+02 -5.434382819966e+03 1.916003539537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V -18.794558 -18.789591 -14.027063 -14.022582 -14.021817 -13.995259 -13.994017 -10.003608 -9.967808 -9.962480 -9.957126 -9.956084 -9.952522 -9.947900 -9.934015 -9.932001 -9.913310 -9.911941 -9.902989 -9.885360 -9.873542 -0.971936 -0.964827 -0.929483 -0.916839 -0.832555 -0.817726 -0.783475 -0.742425 -0.696553 -0.683792 -0.666153 -0.653927 -0.651608 -0.617682 -0.601303 -0.573435 -0.548962 -0.538739 -0.519967 -0.497641 -0.477985 -0.470097 -0.462277 -0.454336 -0.447332 -0.422058 -0.416052 -0.409239 -0.404557 -0.395444 -0.389262 -0.376832 -0.367550 -0.366905 -0.362976 -0.362438 -0.351161 -0.347026 -0.337397 -0.328683 -0.325424 -0.321596 -0.315287 -0.303442 -0.285055 -0.278175 -0.275009 -0.259786 -0.255285 -0.245005 -0.234023 -0.196180 -0.195588 -0.173613 -0.163533 -0.105860 -0.057461 -0.029849 -0.015820 -0.000180 0.038065 0.045921 0.067998 0.085507 0.090742 0.091942 0.096821 0.107639 0.113548 0.117021 0.124825 0.135790 0.138079 0.149112 0.161358 0.162923 0.166497 0.169472 0.169847 0.171748 0.177498 0.182225 0.187046 0.188682 0.193105 0.205535 0.205606 0.207267 0.229207 0.229791 0.234088 0.242693 0.251790 0.256213 0.265225 0.268955 0.269397 0.275165 0.283588 0.284364 0.286577 0.290322 0.296424 0.298780 0.307592 0.320031 0.324693 0.336010 0.339562 0.347818 0.350523 0.357941 0.365379 0.367595 0.370727 0.373269 0.376840 0.384635 0.400164 0.405560 0.405819 0.415817 0.420432 0.424236 0.424794 0.427349 0.429601 0.432129 0.458132 0.459284 0.476649 0.483907 0.494849 0.510907 0.512551 0.535220 0.552570 0.557694 0.567414 0.573871 0.593015 0.616283 0.628073 0.632450 0.639710 0.653452 0.659699 0.663655 0.672264 0.688173 0.708353 0.719576 0.754054 0.760368 0.784985 0.789194 0.794580 0.807068 0.810052 0.818491 0.844279 0.865325 0.877215 0.886632 0.887668 0.920396 0.934298 0.954915 0.958665 0.972617 0.987524 1.018024 1.036729 1.042256 1.051267 1.058202 1.066311 1.072449 1.080884 1.091418 1.109479 1.114106 1.115094 1.132806 1.139898 1.163259 1.183496 1.198839 1.206385 1.236897 1.313929 1.327842 1.330837 1.349922 1.400932 1.420931 1.447619 1.470880 1.519402 1.607463 1.769455 1.830732 22.264732 22.368332 22.448978 22.512672 22.515129 22.553975 22.572086 22.585785 22.649391 22.663167 22.676614 22.705388 22.712524 22.786561 31.450951 31.498638 31.538950 31.542557 31.627662 41.548618 41.577074 29.116199 29.116544 22.045065 22.045107 22.045719 22.045359 22.045338 15.957313 15.955912 15.956494 15.956246 15.955688 15.958161 15.958353 15.953519 15.953130 15.954580 15.954463 15.953204 15.955101 15.954638 2.525742 2.536768 2.023999 1.901021 1.903788 2.048896 1.656936 1.781363 1.747054 1.733832 1.546404 1.656436 1.633678 1.665948 1.677356 1.699041 1.557960 1.613026 1.780680 1.424704 1.496638 1.620682 1.759671 1.481512 1.514209 1.528509 1.154585 1.161409 1.063631 1.436449 1.318883 1.455252 1.433762 1.218833 0.994535 1.402969 1.367885 1.080916 1.250560 1.251229 1.516711 1.384303 1.798659 1.503398 2.206123 2.112797 1.374420 1.476204 1.961577 1.917036 1.386668 1.672433 1.933191 1.850995 2.022410 1.784542 1.758628 1.644157 1.844734 1.900817 1.909151 1.868245 1.412675 1.193916 2.126590 1.152099 1.486855 1.302249 1.252290 1.996984 1.187943 1.117559 1.380742 1.553758 1.475069 1.370854 1.195185 1.677722 1.173873 1.774792 1.458319 1.906348 1.942061 1.000695 1.728495 1.232604 1.449395 1.768079 2.013874 1.093022 1.111753 1.654107 1.180829 1.602420 1.893543 1.917499 1.904793 1.304132 1.276469 1.339213 1.608829 1.329234 1.910279 2.113148 1.873062 1.625879 1.604568 1.487394 1.408871 1.873887 2.248940 1.867232 1.488885 1.792352 1.467633 2.289862 2.038939 2.288776 2.033754 1.508860 1.957835 2.258101 1.566295 2.367596 1.443457 2.157565 2.205912 2.809987 1.661275 2.103607 2.103011 2.670636 2.439645 1.511061 2.512766 2.418301 1.811642 3.292190 2.098520 2.690913 3.252121 2.725109 2.103505 2.278665 2.208730 2.171671 2.031903 2.250911 2.262261 2.381513 2.259060 2.086225 2.245951 2.443654 2.589035 2.731451 2.351403 2.589993 2.483854 2.736083 2.826766 2.752707 2.839750 2.614942 2.677024 3.018253 2.973748 2.909317 2.850181 2.920196 2.749025 2.687518 2.756123 2.497174 2.495250 2.724743 2.672586 2.677181 2.532950 2.745523 2.717650 2.923443 2.530215 2.870662 2.763908 2.792187 2.916390 2.784308 2.717799 2.905021 2.878608 3.202024 2.861832 3.194088 2.964644 3.943046 3.477961 3.400156 4.081797 4.214527 5.352773 5.445106 57.411731 57.414250 57.400915 57.390327 57.391036 57.410086 57.415818 57.404300 57.394476 57.393594 57.390577 57.393598 57.391227 57.383865 80.072676 80.092175 80.073666 80.069383 80.042404 105.843064 105.839267 9.621196316977D+02 PT5260.100S 2018-03-23T05:59:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N 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 H H H H -0.250558 -0.263853 0.006404 -0.072853 -0.082006 -0.144621 -0.567556 -0.162704 0.198839 0.208776 0.273277 0.148913 -0.532019 0.353527 -0.309634 -0.395189 -0.751431 -0.773383 -0.073760 -0.540345 -0.540886 0.260888 0.245346 0.253647 0.242217 0.243730 0.254525 0.242797 0.248649 0.238684 0.334272 0.333982 0.222428 0.220745 0.242838 0.221762 0.242423 0.222129 0.00000 -13.99526 -13.99402 -10.00361 -9.96781 -9.96248 -9.95713 -9.95608 -9.95252 -9.94790 -9.93401 -9.93200 -9.91331 -9.91194 -9.90299 -9.88536 -9.87354 -0.97194 -0.96483 -0.92948 -0.91684 -0.83255 -0.81773 -0.78347 -0.74242 -0.69655 -0.68379 -0.66615 -0.65393 -0.65161 -0.61768 -0.60130 -0.57344 -0.54896 -0.53874 -0.51997 -0.49764 -0.47799 -0.47010 -0.46228 -0.45434 -0.44733 -0.42206 -0.41605 -0.40924 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0.68817 0.70835 0.71958 0.75405 0.76037 0.78499 0.78919 0.79458 0.80707 0.81005 0.81849 0.84428 0.86533 0.87721 0.88663 0.88767 0.92040 0.93430 0.95491 0.95867 0.97262 0.98752 1.01802 1.03673 1.04226 1.05127 1.05820 1.06631 1.07245 1.08088 1.09142 1.10948 1.11411 1.11509 1.13281 1.13990 1.16326 1.18350 1.19884 1.20639 1.23690 1.31393 1.32784 1.33084 1.34992 1.40093 1.42093 1.44762 1.47088 1.51940 1.60746 1.76945 1.83073 22.26473 22.36833 22.44898 22.51267 22.51513 22.55398 22.57209 22.58579 22.64939 22.66317 22.67661 22.70539 22.71252 22.78656 31.45095 31.49864 31.53895 31.54256 31.62766 41.54862 41.57707 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79456 -18.78959 -14.02706 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85933 0.94749 0.90291 1.17003 0.95161 1.30432 0.35797 0.13826 0.46964 1.13233 0.85936 0.94507 0.90345 1.16130 0.95209 1.31494 0.37253 0.14582 0.48186 1.15987 0.83004 0.89539 0.82295 0.95470 1.09163 0.81870 0.09159 0.11793 0.28613 1.15973 0.83034 0.88630 0.72610 0.99215 1.05965 0.88806 0.06106 0.16423 0.30671 1.15973 0.83034 0.88552 0.73317 0.97628 1.07617 0.88880 0.02525 0.19628 0.30724 1.15994 0.82994 0.89916 0.87500 0.94398 1.08674 0.81344 0.08011 0.11611 0.28294 1.15908 0.83133 0.82494 0.72542 0.95995 1.00619 1.18503 0.18533 0.17850 0.52254 1.17428 0.81397 0.75373 0.39363 0.84748 0.91573 0.84905 0.10809 0.01206 0.23662 1.17452 0.81392 0.77776 0.34765 0.86708 0.94344 0.70694 0.01384 -0.02127 0.19185 1.17451 0.81391 0.77681 0.35409 0.87498 0.93715 0.70987 -0.03620 0.00393 0.20435 1.17434 0.81388 0.76100 0.39180 0.84873 0.91924 0.82396 0.01217 0.00659 0.22851 1.17443 0.81390 0.77311 0.33630 0.91864 0.79944 0.81500 0.00904 -0.05252 0.19993 1.17427 0.81406 0.74377 0.55449 0.91469 0.93808 0.79591 0.06681 0.15843 0.26838 1.17444 0.81400 0.77293 0.31156 0.91595 0.80201 0.82150 -0.07302 -0.10127 0.20443 1.17431 0.81414 0.74747 0.52210 0.90328 0.93664 0.80026 0.03482 0.08383 0.28710 1.17436 0.81406 0.75059 0.56865 0.94400 0.90414 0.77045 0.16048 0.04090 0.23779 1.17419 0.81423 0.72982 0.70811 0.95183 0.85668 0.92906 0.16912 0.16315 0.23666 1.17419 0.81427 0.72703 0.71162 0.93573 0.87375 0.92767 0.20337 0.18352 0.21694 1.17443 0.81428 0.78474 0.25625 0.86369 0.88947 0.77766 0.02345 0.30119 0.18626 1.17435 0.81430 0.74825 0.68828 0.90287 0.76954 0.96320 0.17979 0.11396 0.18522 1.17435 0.81432 0.74835 0.68706 0.90685 0.76394 0.96389 0.17895 0.10693 0.18955 0.50769 0.20138 0.51564 0.23910 0.51124 0.23783 0.50918 0.25927 0.50157 0.24910 0.50158 0.24957 0.50800 0.25088 0.50552 0.25686 0.50545 0.25727 0.48788 0.17859 0.48768 0.17831 0.51165 0.26728 0.51161 0.26718 0.51281 0.23946 0.51154 0.26575 0.51323 0.24394 0.51152 0.26574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N 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 H H H H -0.233907 -0.268756 -0.068942 -0.074339 -0.078776 -0.087354 -0.578311 -0.104653 0.184278 0.186609 0.019785 0.212721 -0.428884 0.357477 -0.303946 -0.365431 -0.732850 -0.768076 -0.071414 -0.539757 -0.534193 0.290930 0.245261 0.250931 0.231554 0.249330 0.248853 0.241125 0.237620 0.237282 0.333529 0.334017 0.221073 0.221215 0.247732 0.222702 0.242825 0.222739 0.00000 -8.03009733e-02 1.60085560e-01 6.21531161e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2041 0.4069 0.0158 0.4555 -100.4920 -102.4291 -126.2526 -8.9711 -2.1157 1.5399 9.2325 7.2955 -16.5280 -8.9711 -2.1157 1.5399 191.8145 22.3261 -7.0207 -72.6656 29.9881 -13.4853 2.1752 -0.5778 3.9049 -5.0343 -6215.9395 -2480.6250 -196.3916 -109.7910 122.6329 182.4101 -45.8774 280.1053 -66.8323 -1621.5950 -1423.5039 -520.2677 11.3490 72.7795 74.6302 0 -966.5993652 5.102E-9 2.541E-5 6.8641688,5.424013,-12.2881818,-6.6697807,-1.5729994,1.1449142 C01 [X(C14H17N5O2)] -0.080301 0.1600856 0.0062153 @ 0.000013568 -0.000015242 0.000026727 -0.000021401 -0.000016577 0.000002007 -0.000075861 0.000067444 0.000003102 -0.000000070 -0.000010061 -0.000007437 -0.000005347 0.000005601 0.000012682 0.000035640 -0.000122809 -0.000009953 0.000019609 0.000005178 -0.000023072 0.000024580 -0.000006372 -0.000024601 0.000004587 0.000008731 -0.000020185 0.000004270 -0.000001869 0.000010751 -0.000043111 0.000107783 0.000008652 0.000009705 0.000003958 -0.000012181 0.000074877 0.000009024 0.000003197 -0.000067849 -0.000010084 0.000004767 0.000006721 -0.000040373 -0.000002171 0.000045414 -0.000001931 0.000001946 -0.000020254 0.000023821 0.000073353 -0.000007303 -0.000012872 -0.000041418 -0.000026653 0.000008613 -0.000000699 0.000011493 -0.000006823 -0.000013573 0.000001425 0.000003176 0.000004620 0.000002450 0.000002780 0.000008846 -0.000001626 0.000008327 0.000007375 -0.000009389 0.000000024 0.000003692 0.000013808 -0.000000004 -0.000017928 0.000014260 0.000000404 -0.000020134 -0.000002389 -0.000011865 -0.000025594 0.000009861 0.000003374 -0.000000652 0.000006406 -0.000005304 0.000009269 -0.000014432 0.000014962 0.000022096 0.000003166 -0.000002052 -0.000000018 0.000005609 -0.000003171 -0.000000019 -0.000006093 -0.000004338 0.000012553 -0.000013859 -0.000003399 -0.000003887 0.000002107 -0.000007301 -0.000001119 0.000004266 0.000002822 -0.000006644 -0.000005236 0.000004572 0.000004705 0.000007051 0.000001851 0.000010945 270.1820999999998 AuxInfo=1/0/N:17,18,21,20,16,15,13,9,10,14,11,12,8,19,7,4,5,6,3,2,1/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:38OON2N2N2N2NC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s3;s4s8;s5s8;s6;s1s11;s11;s2s13;s12;s14s15;s9;s10;s4s5s7;s1;s2;s13;s15;s16;s17;s17;s17;s18;s18;s18;s7;s7;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000279025 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1820999999998 0 1 AuxInfo=1/0/N:17,18,21,20,16,15,13,9,10,14,11,12,8,19,7,4,5,6,3,2,1/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:38OON2N2N2N2NC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s3;s4s8;s5s8;s6;s1s11;s11;s2s13;s12;s14s15;s9;s10;s4s5s7;s1;s2;s13;s15;s16;s17;s17;s17;s18;s18;s18;s7;s7;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30119.inp" -scrdir="/scratch/" chk=000279025-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 000279025 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 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000038 0.043895 0.007200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.6603311800 244 572 244 76 76 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1820999999998 AuxInfo=1/0/N:17,18,21,20,16,15,13,9,10,14,11,12,8,19,7,4,5,6,3,2,1/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:38OON2N2N2N2NC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s3;s4s8;s5s8;s6;s1s11;s11;s2s13;s12;s14s15;s9;s10;s4s5s7;s1;s2;s13;s15;s16;s17;s17;s17;s18;s18;s18;s7;s7;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.643599 0.000000 4.021697 5.128678 0.000000 6.173320 8.909691 3.781069 0.000000 7.294849 8.330009 3.669317 2.456870 0.000000 2.705097 5.004368 1.317950 4.263569 4.765137 0.000000 8.459164 10.481000 5.506323 2.338204 2.339874 6.310426 0.000000 4.864915 6.506466 1.411072 2.440179 2.448778 2.325845 4.103874 0.000000 4.881634 7.664568 2.573897 1.364241 2.826457 2.906678 3.578344 1.447509 0.000000 6.244064 6.979942 2.397443 2.800787 1.358579 3.600673 3.565157 1.442587 2.467857 0.000000 2.415355 3.776502 2.300279 5.682193 5.964968 1.424546 7.674386 3.602626 4.329195 4.693940 0.000000 1.398401 4.245558 3.597633 6.537320 7.188964 2.430245 8.693337 4.755728 5.178187 5.982529 1.433523 0.000000 3.722874 2.491844 2.756056 6.502151 6.258258 2.515553 8.244871 4.166277 5.216503 4.906639 1.424894 2.469705 0.000000 4.239982 1.406305 4.159733 7.889476 7.637939 3.784722 9.649033 5.570488 6.586041 6.281525 2.455830 2.843044 1.405033 0.000000 2.486060 3.689083 4.761823 7.929769 8.421549 3.735789 10.043707 6.029797 6.566708 7.155900 2.462068 1.420741 2.829530 2.449028 0.000000 3.756159 2.385650 4.985281 8.517788 8.616716 4.258554 10.467967 6.367363 7.164751 7.283578 2.835854 2.454332 2.446116 1.419622 1.404772 0.000000 3.925968 7.828777 3.172931 2.427030 4.328981 2.824524 4.763383 2.609308 1.505168 3.887771 4.147054 4.587884 5.339709 6.585275 6.007560 6.866038 0.000000 6.831350 6.273722 2.815214 4.310302 2.440855 4.132260 4.780272 2.578094 3.874971 1.510232 4.853353 6.264667 4.615110 5.860368 7.228169 7.060855 5.183756 0.000000 7.197927 9.138734 4.134939 1.373883 1.376576 4.956881 1.372264 2.731613 2.341167 2.324155 6.308485 7.357066 6.877491 8.282222 8.692633 9.096558 3.693708 3.697515 0.000000 1.465881 6.473909 5.487579 7.405219 8.703446 4.170828 9.728143 6.293929 6.176420 7.690871 3.751629 2.448194 4.917803 5.124824 2.865341 4.270033 5.040689 8.296531 8.515278 0.000000 6.499911 1.464088 4.992914 8.688300 7.719467 5.246749 9.983786 6.248569 7.561587 6.419739 4.299977 5.142777 2.875363 2.446280 4.893778 3.721953 8.003706 5.454891 8.697000 7.523377 0.000000 4.563194 2.815286 2.403956 6.156974 5.537213 2.716616 7.665750 3.726390 4.977793 4.180905 2.148781 3.437612 1.093518 2.201594 3.921953 3.457838 5.409094 3.658869 6.324696 5.860714 2.606445 0.000000 2.762434 4.541644 5.737164 8.685894 9.365799 4.617476 10.873529 6.940973 7.335935 8.133867 3.459954 2.189609 3.922599 3.431731 1.093291 2.156216 6.601747 8.282693 9.543138 2.541056 5.844891 5.015209 0.000000 4.660680 2.562124 6.053414 9.611427 9.661000 5.352755 11.547742 7.444589 8.258888 8.318362 3.929847 3.452056 3.427222 2.168805 2.181120 1.094203 7.941601 8.007324 10.175699 4.931813 4.022248 4.356491 2.496572 0.000000 4.709054 8.923208 4.234403 2.452065 4.751839 3.920898 4.634790 3.487188 2.131596 4.595477 5.217189 5.540725 6.436390 7.665484 6.948070 7.884572 1.101545 6.000467 3.825222 5.636519 9.103348 6.506035 7.452708 8.947412 0.000000 3.361266 7.435099 3.159944 3.184536 4.862391 2.571903 5.470439 2.924839 2.164886 4.265950 3.744555 4.053195 4.990202 6.158613 5.443534 6.346494 1.104163 5.422237 4.364166 4.452395 7.712344 5.176779 6.000013 7.402143 1.816589 0.000000 3.364712 7.443795 3.164392 3.182873 4.861777 2.579039 5.468847 2.926649 2.164818 4.266443 3.752066 4.059202 4.998643 6.166804 5.449532 6.353637 1.104316 5.423378 4.362878 4.454620 7.721533 5.185741 6.004896 7.409257 1.816103 1.739934 0.000000 7.918140 7.141419 3.896878 4.760368 2.481695 5.214687 4.684401 3.470143 4.606362 2.139331 5.951904 7.365117 5.656135 6.849909 8.313530 8.095121 6.016491 1.100781 3.855894 9.383951 6.181856 4.656185 9.373597 9.012013 6.730553 6.323326 6.320479 0.000000 6.631589 5.696003 2.776068 4.827779 3.188206 4.013886 5.473558 2.883942 4.235618 2.165402 4.547912 5.956408 4.171245 5.344438 6.824668 6.571773 5.408717 1.104081 4.354293 8.077205 4.868561 3.199998 7.887847 7.482293 6.293872 5.696348 5.423557 1.804588 0.000000 6.653108 5.714559 2.794399 4.826293 3.178468 4.032572 5.461580 2.892810 4.240986 2.164825 4.569632 5.979009 4.192322 5.365741 6.848213 6.594704 5.418045 1.104351 4.346609 8.099115 4.882420 3.218234 7.911796 7.504979 6.299850 5.432210 5.712286 1.803652 1.768871 0.000000 9.265357 10.836972 6.041036 3.263407 2.508504 6.976089 1.016762 4.684845 4.401106 3.858169 8.287408 9.394089 8.718699 10.111154 10.705974 11.025978 5.683884 4.827621 2.067438 10.577516 10.212852 8.038381 11.583259 12.089207 5.625854 6.359011 6.357914 4.498539 5.557367 5.541562 0.000000 8.655203 11.164976 6.090361 2.507138 3.265146 6.736834 1.016795 4.681445 3.864852 4.384579 8.141937 9.042656 8.846374 10.249373 10.430227 10.969665 4.796922 5.695091 2.066947 9.836003 10.760595 8.357679 11.192902 12.059993 4.434669 5.537981 5.536226 5.672207 6.355134 6.344210 1.777196 0.000000 2.135976 6.450820 5.981676 8.056520 9.272177 4.695891 10.360187 6.859816 6.817021 8.223984 4.117786 2.775299 5.140278 5.169975 2.851408 4.187681 5.730864 8.748083 9.135020 1.107470 7.580045 6.126811 2.335966 4.717209 6.339138 5.288034 4.984382 9.836781 8.397165 8.607622 11.192483 10.489129 0.000000 2.135908 6.452600 5.981939 8.053473 9.271523 4.694835 10.357286 6.859158 6.814570 8.224211 4.117963 2.776477 5.140835 5.171762 2.854906 4.190823 5.726934 8.749882 9.132849 1.107509 7.580972 6.126604 2.341416 4.720902 6.333506 4.977837 5.287789 9.840859 8.586524 8.420314 11.189880 10.485184 1.810773 0.000000 2.045321 7.483538 5.866408 7.203695 8.775581 4.566289 9.541644 6.455737 6.087406 7.891378 4.460602 3.321086 5.747411 6.108692 3.937868 5.338872 4.779419 8.672068 8.414976 1.099696 8.461268 6.608475 3.634502 6.028920 5.177246 4.238513 4.237651 9.732614 8.526450 8.547624 10.446397 9.536764 1.804361 1.804429 0.000000 6.483272 2.132505 4.625787 8.220375 7.174946 5.002921 9.439975 5.808506 7.142394 5.902794 4.214430 5.187923 2.856500 2.765374 5.118751 4.086447 7.668809 4.914205 8.175223 7.589126 1.107632 2.391051 6.111657 4.516304 8.755309 7.316438 7.537206 5.620184 4.529861 4.175158 9.645287 10.230606 7.804099 7.592173 8.472422 0.000000 7.504221 2.049503 6.072350 9.733785 8.643101 6.345958 10.939528 7.298226 8.633922 7.377153 5.369375 6.125563 3.949200 3.327329 5.720631 4.435078 9.102178 6.303085 9.679827 8.452070 1.099932 3.699514 6.591142 4.495818 10.201362 8.805758 8.815297 6.923631 5.707160 5.718527 11.112965 11.746683 8.453012 8.453891 9.425931 1.806031 0.000000 6.485441 2.132576 4.625720 8.222588 7.174295 5.004978 9.441645 5.808862 7.144399 5.901323 4.216372 5.189884 2.858376 2.766355 5.120155 4.087248 7.671988 4.909523 8.176386 7.591562 1.107663 2.393546 6.112951 4.516715 8.759488 7.531086 7.328464 5.611110 4.159099 4.539221 9.646514 10.233271 7.594185 7.807375 8.474543 1.807606 1.806102 0.000000 C14H17N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1820999999998 AuxInfo=1/0/N:17,18,21,20,16,15,13,9,10,14,11,12,8,19,7,4,5,6,3,2,1/E:(1,2)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,19.2/rA:38OON2N2N2N2NC3C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s3;s4s8;s5s8;s6;s1s11;s11;s2s13;s12;s14s15;s9;s10;s4s5s7;s1;s2;s13;s15;s16;s17;s17;s17;s18;s18;s18;s7;s7;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4821657 0.1638922 0.1226964 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= 12880 NPrTT= 66195 LenC2= 10937 LenP2D= 34414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.16D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -966.298924270617 -966.402879383260 -0.103955112643 -966.485663548948 -0.082784165688 -965.447833048901 1.037830500047 -966.482200019572 -1.034366970671 -966.562606030407 -0.080406010835 -966.594637838285 -0.032031807878 -966.598444609039 -0.003806770753 -966.599152850483 -0.000708241444 -966.599219611544 -0.000066761061 -966.599221927291 -0.000002315747 -966.599361492929 -0.000139565637 -966.599361514381 -0.000000021452 -966.599361692277 -0.000000177897 -966.599361792321 -0.000000100044 -966.599361804233 -0.000000011913 -966.599361804922 -0.000000000688 -966.599361805137 -0.000000000216 -966.599361805149 -0.000000000012 -966.599361805 19 9.621195358001e+02 -5.434382656067e+03 1.916003427281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085238. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.71D+03 4.44D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.95D+02 3.84D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.95D+00 1.79D-01. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.30D-03 3.78D-03. 83 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.20D-07 5.74D-05. 15 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.94D-11 5.68D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 7.81D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.212 12.230 237.476 -0.104 0.018 94.971 1037.550 68.704 453.106 -0.269 0.082 151.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3124.100S 2018-03-23T06:12:12.000+01:00 -18.79457 -18.78960 -14.02707 -14.02259 -14.02181 -13.99525 -13.99401 -10.00360 -9.96782 -9.96248 -9.95712 -9.95608 -9.95253 -9.94790 -9.93402 -9.93200 -9.91331 -9.91194 -9.90299 -9.88536 -9.87354 -0.97194 -0.96483 -0.92949 -0.91684 -0.83255 -0.81772 -0.78347 -0.74242 -0.69656 -0.68379 -0.66615 -0.65393 -0.65161 -0.61768 -0.60130 -0.57343 -0.54896 -0.53874 -0.51997 -0.49764 -0.47798 -0.47009 -0.46228 -0.45434 -0.44733 -0.42206 -0.41606 -0.40924 -0.40455 -0.39545 -0.38927 -0.37683 -0.36755 -0.36691 -0.36298 -0.36244 -0.35116 -0.34703 -0.33740 -0.32869 -0.32542 -0.32160 -0.31529 -0.30344 -0.28506 -0.27818 -0.27501 -0.25978 -0.25528 -0.24501 -0.23402 -0.19618 -0.19559 -0.17362 -0.16354 -0.10586 -0.05746 -0.02985 -0.01582 -0.00018 0.03805 0.04591 0.06800 0.08551 0.09075 0.09194 0.09682 0.10764 0.11355 0.11702 0.12483 0.13580 0.13808 0.14910 0.16135 0.16292 0.16650 0.16947 0.16985 0.17175 0.17749 0.18223 0.18704 0.18868 0.19310 0.20554 0.20561 0.20726 0.22921 0.22978 0.23409 0.24269 0.25183 0.25624 0.26523 0.26895 0.26940 0.27519 0.28362 0.28435 0.28657 0.29026 0.29641 0.29877 0.30758 0.32004 0.32470 0.33602 0.33955 0.34781 0.35053 0.35797 0.36538 0.36759 0.37073 0.37327 0.37685 0.38467 0.40018 0.40554 0.40582 0.41583 0.42043 0.42426 0.42481 0.42735 0.42960 0.43212 0.45818 0.45927 0.47663 0.48391 0.49485 0.51093 0.51253 0.53521 0.55256 0.55770 0.56740 0.57388 0.59301 0.61629 0.62807 0.63243 0.63970 0.65345 0.65968 0.66365 0.67228 0.68818 0.70835 0.71958 0.75405 0.76036 0.78498 0.78919 0.79458 0.80707 0.81005 0.81848 0.84428 0.86531 0.87721 0.88662 0.88766 0.92040 0.93430 0.95492 0.95866 0.97261 0.98752 1.01802 1.03670 1.04226 1.05127 1.05821 1.06632 1.07243 1.08089 1.09141 1.10947 1.11410 1.11510 1.13278 1.13988 1.16325 1.18347 1.19881 1.20637 1.23691 1.31393 1.32785 1.33084 1.34993 1.40095 1.42094 1.44765 1.47089 1.51939 1.60746 1.76945 1.83073 22.26473 22.36833 22.44898 22.51265 22.51512 22.55397 22.57209 22.58578 22.64939 22.66317 22.67661 22.70539 22.71252 22.78656 31.45096 31.49863 31.53895 31.54256 31.62766 41.54861 41.57707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N 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 H H H H -0.233871 -0.268724 -0.068956 -0.074414 -0.078878 -0.087361 -0.578357 -0.104632 0.184339 0.186759 0.019742 0.212501 -0.428661 0.357269 -0.303839 -0.365420 -0.732811 -0.768173 -0.071299 -0.539794 -0.534246 0.290951 0.245264 0.250938 0.231549 0.249311 0.248832 0.241134 0.237637 0.237307 0.333523 0.334008 0.221095 0.221235 0.247735 0.222727 0.242818 0.222762 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 21 O O N N N N N C C C C C C C C C C C C C C -0.233871 -0.268724 -0.068956 -0.074414 -0.078878 -0.087361 0.089173 -0.104632 0.184339 0.186759 0.019742 0.212501 -0.137711 0.357269 -0.058575 -0.114482 -0.003119 -0.052095 -0.071299 0.150272 0.154061 0.00000 9.37369869e-02 1.52676969e-01 5.00903768e-03 4.47212079e+02 1.22298919e+01 2.37475805e+02 -1.04280348e-01 1.84783916e-02 9.49706967e+01 -5.2695 -4.7502 -0.0009 -0.0006 -0.0004 6.2805 15.2214 34.3324 46.3012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2090 34.2857 46.2975 66.6243 78.1620 113.5763 119.6180 139.3058 145.2828 154.8979 163.8532 184.2003 190.7571 212.7297 230.1453 231.8108 255.2102 267.6489 274.3245 305.3902 326.0027 374.0210 379.9686 398.7822 427.5548 464.5105 493.0112 496.2205 498.4510 528.8888 548.0556 551.6964 559.0466 582.7277 608.5026 614.7527 641.5027 681.3862 686.4587 748.0022 750.6299 799.8919 807.4083 837.0859 898.6312 913.7265 916.2378 933.2500 947.8321 979.3047 1004.6335 1032.2480 1041.9501 1042.5683 1056.1697 1074.4795 1097.9941 1111.3111 1114.3388 1142.2228 1157.9963 1166.1443 1188.9502 1221.5843 1241.9314 1262.3227 1288.0096 1326.4562 1346.1847 1372.6633 1387.6257 1393.3358 1394.8493 1397.3270 1423.2851 1434.5413 1438.9840 1439.4970 1453.0366 1454.1518 1464.6391 1469.2555 1470.2190 1473.3711 1477.1251 1483.5567 1489.4571 1546.4643 1578.0215 1603.7545 1608.0724 2958.7922 2959.8515 2996.0101 2998.1228 3045.4016 3048.5675 3073.2835 3080.4168 3119.1148 3122.4120 3124.7507 3126.8204 3156.5576 3169.4973 3177.6209 3552.7934 3713.7275 4.0660 4.4410 4.9658 3.1231 3.9008 1.8704 1.5047 4.4586 2.9660 2.7956 4.3154 2.4180 2.7034 2.9475 4.2848 1.4807 1.1861 2.1514 3.3155 2.6831 2.7545 5.1513 5.9265 5.6727 4.7539 4.7607 2.7289 6.5969 1.3284 4.7987 1.6354 4.8422 1.5690 4.5551 3.8690 4.6460 6.4447 4.8000 6.2411 6.4516 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