Gaussian 09 GINC-KIMIK2072 CBGUSER 000096074 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.67319999999984 0 1 AuxInfo=1/0/N:16,13,17,12,8,14,18,9,15,7,11,10,1,3,4,6,5,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:27ClSNN2N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s2;s8;s2s5s7;s4s6s7;s9;s9;s3s4;s1s12;s13;s15s16;s5s6;s8;s8;s3;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27837.inp" -scrdir="/scratch/" chk=000096074.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000096074 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 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 12 12 13 13 14 15 16 16 17 18 15 8 10 7 14 21 11 14 10 18 11 18 10 11 9 19 20 12 13 15 22 16 23 24 17 17 25 26 27 1.721 1.8194 1.7622 1.3657 1.37 1.0115 1.3716 1.3159 1.352 1.3543 1.3549 1.3504 1.381 1.3883 1.5038 1.0966 1.0966 1.3888 1.3889 1.3949 1.0873 1.3947 1.0865 1.0807 1.395 1.3949 1.0861 1.0869 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 14 11 10 11 3 3 10 2 2 2 9 9 19 8 8 12 2 2 5 4 4 6 9 9 15 9 9 16 3 3 4 1 1 12 13 13 17 15 15 16 5 5 6 2 3 3 3 4 5 6 7 7 7 8 8 8 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 18 18 18 10 14 21 21 14 18 18 10 11 11 9 19 20 19 20 20 12 13 13 5 7 7 6 7 7 15 22 22 16 23 23 4 24 24 12 17 17 17 25 25 16 26 26 6 27 27 102.3523 107.3945 126.4647 126.1407 104.6406 117.4429 112.3957 134.5198 104.6749 120.8053 112.1647 109.3841 109.3746 109.5554 109.5447 106.6636 119.5898 119.5299 120.8802 119.9766 122.2044 117.819 126.1678 111.1263 122.7059 119.555 120.2722 120.1727 119.5627 121.0683 119.369 112.1637 121.8552 125.9811 120.0211 119.98 119.9989 120.0026 119.9983 119.999 120.0005 120.811 119.1885 128.8311 115.5041 115.6648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 14 14 21 21 7 7 21 21 14 14 11 11 18 18 10 10 18 18 11 11 3 3 11 11 3 3 10 10 2 2 19 19 20 20 8 8 13 13 8 8 12 12 9 9 22 22 9 9 23 23 1 1 12 12 13 13 25 25 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 10 10 7 7 7 7 14 14 14 14 11 11 14 14 10 10 18 18 11 11 18 18 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 19 20 5 7 10 11 10 11 4 24 4 24 6 7 3 24 2 7 6 27 4 7 5 27 2 5 2 5 4 6 4 6 12 13 12 13 12 13 15 22 15 22 16 23 16 23 1 17 1 17 17 25 17 25 16 26 16 26 15 26 15 26 179.9973 58.2296 -58.2552 -0.0065 -179.9981 -179.9914 0.0064 0.0018 179.9996 -0.0039 179.9943 -179.9971 0.0011 179.9835 0.0048 -0.0005 -179.9986 179.9943 -0.0138 0.008 -179.9983 -179.9932 -0.0168 0.0075 -179.9863 -0.0058 -179.9975 179.9967 0.005 -0.0071 -179.9866 179.9911 0.0116 -89.9708 90.0026 31.699 -148.3276 148.379 -31.6476 179.9622 0.0332 -0.0108 -179.9398 -179.9691 -0.0344 0.0039 179.9387 179.9615 0.0084 -0.1094 179.9375 0.0053 179.9794 -179.9305 0.0435 -179.9524 0.0398 0.0007 179.9929 -0.0076 -179.9999 -179.9817 0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 9045 NPrTT= 45553 LenC2= 7509 LenP2D= 23938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00716 0.00870 0.01616 0.01991 0.02116 0.02156 0.02156 0.02156 0.02158 0.02172 0.02183 0.02195 0.02200 0.02224 0.02229 0.02239 0.02299 0.02317 0.02319 0.02331 0.02412 0.05622 0.06271 0.10654 0.13748 0.15390 0.16000 0.16000 0.16000 0.16001 0.16024 0.16045 0.16356 0.22002 0.22175 0.22793 0.23505 0.23654 0.23845 0.24977 0.24994 0.25000 0.25000 0.25010 0.25157 0.27812 0.29164 0.31345 0.32546 0.34061 0.34122 0.35143 0.35194 0.35243 0.35293 0.35485 0.35921 0.40833 0.42380 0.42881 0.45727 0.45905 0.46426 0.46589 0.47299 0.47385 0.47959 0.50171 0.51334 0.51648 0.52856 0.54407 0.56073 0.61626 RFO step: Lambda=-2.12346709D-05. 1 2 3 0.00232665 0.00000248 0.00000000 0.00000578 0.00000543 0.00000543 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 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 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 3.45034 3.62150 3.44350 2.64015 2.64939 1.92738 2.66524 2.53818 2.56616 2.60764 2.58689 2.56542 2.67158 2.72294 2.85305 2.07889 2.07902 2.68267 2.68258 2.65796 2.06925 2.66852 2.07096 2.05687 2.66212 2.67260 2.06969 2.06721 2.06693 1.74507 1.85952 2.21367 2.20999 1.82581 2.06833 1.98533 2.37285 1.83943 2.07090 1.89844 1.85401 1.85280 1.97857 1.97509 1.89684 2.09448 2.10788 2.08083 2.10420 2.10777 2.07121 2.22071 1.92041 2.14207 2.08116 2.10191 2.10012 2.10225 2.08502 2.09591 1.97961 2.13123 2.17235 2.07358 2.07599 2.13361 2.10534 2.09696 2.08088 2.06317 2.10407 2.11594 2.22853 2.01633 2.03833 -3.10762 1.04009 -0.97700 0.01428 -3.12887 -3.14132 0.00009 0.00225 -3.13953 0.00009 -3.14121 3.13971 -0.00159 -3.14065 0.00028 -0.00023 3.14107 3.13859 -0.00148 -0.00018 3.14130 3.14031 -0.00054 0.00119 -3.14029 0.00334 -3.13977 -3.13804 0.00203 -0.00023 3.14074 3.14121 -0.00101 -1.56801 1.57796 0.49018 -2.64703 2.66061 -0.47661 -3.13391 0.00743 0.00337 -3.13848 3.13314 -0.00685 -0.00411 3.13909 3.13873 -0.00061 -0.00261 3.14124 0.00206 -3.13618 -3.14115 0.00380 -3.14078 -0.00169 -0.00145 3.13765 0.00072 -3.13836 3.13898 -0.00010 -0.00030 0.00128 -0.00055 -0.00159 -0.00075 -0.00015 -0.00108 -0.00115 -0.00080 -0.00034 -0.00065 -0.00039 -0.00047 -0.00122 -0.00056 -0.00014 -0.00021 -0.00016 -0.00049 -0.00021 -0.00026 -0.00020 -0.00017 -0.00019 -0.00034 0.00002 -0.00015 -0.00020 -0.00022 0.00001 0.00000 -0.00006 0.00007 -0.00047 -0.00023 0.00001 -0.00019 -0.00014 0.00033 0.00046 -0.00025 -0.00036 -0.00006 0.00008 0.00008 0.00007 -0.00020 0.00012 0.00003 0.00000 -0.00002 -0.00028 0.00042 -0.00014 -0.00013 0.00005 0.00008 0.00006 0.00009 -0.00015 0.00019 -0.00021 0.00001 0.00002 -0.00009 0.00006 -0.00013 -0.00003 0.00016 0.00001 0.00013 -0.00015 0.00006 -0.00005 -0.00001 -0.00003 -0.00008 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 0.00008 0.00007 -0.00003 -0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00275 0.00406 0.00158 -0.00019 -0.00026 -0.00005 0.00041 -0.00005 -0.00045 0.00034 -0.00026 -0.00038 -0.00025 -0.00011 -0.00106 -0.00032 -0.00029 0.00017 -0.00003 -0.00067 -0.00018 -0.00038 -0.00004 -0.00001 -0.00045 0.00006 -0.00003 -0.00023 -0.00004 -0.00043 0.00011 0.00008 -0.00020 0.00029 0.00015 0.00028 0.00044 0.00029 -0.00073 -0.00078 -0.00177 -0.00188 0.00113 0.00137 0.00156 0.00006 0.00009 -0.00015 0.00008 -0.00059 0.00052 0.00008 -0.00049 0.00042 -0.00072 0.00031 0.00041 0.00033 -0.00042 0.00009 -0.00020 0.00012 0.00007 -0.00070 -0.00063 0.00133 0.00007 -0.00008 0.00001 -0.00086 0.00022 0.00064 -0.00065 0.00011 0.00053 0.00194 0.00208 0.00203 0.00055 0.00056 0.00001 0.00001 0.00011 0.00011 -0.00001 0.00001 -0.00011 -0.00009 0.00008 0.00000 0.00001 -0.00001 -0.00008 -0.00010 0.00001 -0.00002 -0.00009 0.00000 0.00004 0.00007 0.00011 0.00013 0.00011 0.00013 -0.00001 -0.00008 0.00000 -0.00008 0.00037 0.00023 -0.00166 -0.00180 0.00239 0.00225 -0.00045 -0.00016 -0.00032 -0.00003 0.00043 0.00008 0.00030 -0.00005 0.00022 0.00021 -0.00007 -0.00008 -0.00017 -0.00016 0.00019 0.00019 -0.00008 -0.00009 -0.00007 -0.00008 0.00005 0.00006 0.00004 0.00006 -0.00145 0.00442 -0.00227 -0.00294 -0.00118 -0.00025 -0.00218 -0.00168 -0.00123 -0.00057 -0.00103 -0.00047 -0.00066 -0.00231 -0.00120 -0.00022 -0.00047 -0.00018 -0.00084 0.00001 -0.00062 -0.00010 -0.00040 -0.00048 -0.00039 0.00021 -0.00036 -0.00041 -0.00054 0.00013 -0.00030 -0.00036 0.00065 -0.00211 -0.00075 0.00006 -0.00077 -0.00067 0.00144 0.00210 -0.00135 -0.00214 -0.00001 0.00086 0.00025 0.00035 -0.00075 0.00040 0.00020 0.00019 -0.00038 -0.00098 0.00191 -0.00094 -0.00025 0.00002 0.00022 0.00016 0.00074 -0.00090 0.00116 -0.00126 0.00010 0.00037 -0.00015 -0.00022 -0.00056 -0.00026 0.00083 0.00047 0.00071 -0.00118 0.00057 -0.00039 -0.00019 -0.00087 -0.00124 0.00009 -0.00018 -0.00089 -0.00014 -0.00015 0.00032 0.00031 0.00033 -0.00001 -0.00013 -0.00047 0.00023 0.00024 -0.00035 0.00000 -0.00052 0.00017 -0.00010 0.00008 0.00013 0.00012 -0.00005 -0.00023 0.00058 -0.00012 0.00059 -0.00011 -0.00005 -0.00004 -0.00006 -0.00005 0.00027 -0.00046 -0.00002 -0.00075 0.00101 0.00029 -0.00105 -0.00166 -0.00034 -0.00095 0.00089 0.00129 0.00017 0.00058 -0.00026 -0.00002 0.00035 0.00059 0.00037 -0.00013 -0.00004 -0.00053 0.00078 0.00070 0.00054 0.00046 -0.00072 -0.00063 -0.00023 -0.00014 0.00130 0.00848 -0.00069 -0.00313 -0.00144 -0.00030 -0.00177 -0.00173 -0.00168 -0.00023 -0.00128 -0.00085 -0.00091 -0.00242 -0.00226 -0.00055 -0.00076 -0.00001 -0.00087 -0.00066 -0.00080 -0.00047 -0.00045 -0.00050 -0.00083 0.00027 -0.00040 -0.00064 -0.00057 -0.00031 -0.00018 -0.00027 0.00045 -0.00182 -0.00060 0.00035 -0.00033 -0.00038 0.00071 0.00133 -0.00312 -0.00401 0.00110 0.00221 0.00176 0.00042 -0.00066 0.00024 0.00027 -0.00040 0.00013 -0.00090 0.00142 -0.00052 -0.00096 0.00033 0.00063 0.00049 0.00032 -0.00081 0.00096 -0.00114 0.00017 -0.00033 -0.00079 0.00112 -0.00050 -0.00034 0.00084 -0.00039 0.00093 -0.00054 -0.00007 -0.00027 0.00035 0.00107 0.00085 0.00211 0.00036 -0.00033 -0.00014 -0.00015 0.00042 0.00042 0.00032 0.00000 -0.00024 -0.00056 0.00031 0.00024 -0.00035 -0.00002 -0.00060 0.00008 -0.00009 0.00006 0.00004 0.00011 -0.00001 -0.00016 0.00069 0.00001 0.00070 0.00002 -0.00006 -0.00012 -0.00006 -0.00013 0.00064 -0.00022 -0.00170 -0.00256 0.00341 0.00255 -0.00151 -0.00182 -0.00066 -0.00098 0.00132 0.00138 0.00047 0.00052 -0.00004 0.00019 0.00028 0.00051 0.00020 -0.00029 0.00015 -0.00034 0.00070 0.00060 0.00047 0.00038 -0.00067 -0.00057 -0.00018 -0.00009 3.45164 3.62998 3.44281 2.63702 2.64795 1.92708 2.66347 2.53645 2.56448 2.60741 2.58560 2.56457 2.67067 2.72052 2.85079 2.07834 2.07826 2.68266 2.68171 2.65730 2.06844 2.66805 2.07052 2.05637 2.66129 2.67288 2.06929 2.06657 2.06636 1.74476 1.85934 2.21340 2.21045 1.82399 2.06774 1.98568 2.37253 1.83905 2.07161 1.89977 1.85089 1.84878 1.97967 1.97730 1.89860 2.09489 2.10722 2.08107 2.10448 2.10736 2.07134 2.21981 1.92183 2.14155 2.08020 2.10224 2.10075 2.10274 2.08534 2.09510 1.98057 2.13009 2.17253 2.07325 2.07520 2.13473 2.10485 2.09662 2.08172 2.06278 2.10500 2.11540 2.22845 2.01606 2.03867 -3.10655 1.04094 -0.97489 0.01464 -3.12920 -3.14145 -0.00006 0.00268 -3.13911 0.00041 -3.14121 3.13947 -0.00215 -3.14034 0.00052 -0.00058 3.14105 3.13799 -0.00141 -0.00028 3.14136 3.14036 -0.00042 0.00119 -3.14045 0.00404 -3.13976 -3.13734 0.00205 -0.00029 3.14062 3.14115 -0.00113 -1.56738 1.57773 0.48849 -2.64959 2.66402 -0.47405 -3.13542 0.00560 0.00271 -3.13946 3.13446 -0.00547 -0.00364 3.13961 3.13869 -0.00042 -0.00233 -3.14144 0.00226 -3.13646 -3.14100 0.00346 -3.14008 -0.00108 -0.00098 3.13802 0.00005 -3.13893 3.13880 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001590 0.000310 0.006917 0.002327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901326e-05 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 12 12 13 13 14 15 16 16 17 18 15 8 10 7 14 21 11 14 10 18 11 18 10 11 9 19 20 12 13 15 22 16 23 24 17 17 25 26 27 1.8258 1.9164 1.8222 1.3971 1.402 1.0199 1.4104 1.3431 1.358 1.3799 1.3689 1.3576 1.4137 1.4409 1.5098 1.1001 1.1002 1.4196 1.4196 1.4065 1.095 1.4121 1.0959 1.0884 1.4087 1.4143 1.0952 1.0939 1.0938 -DE/DX = -0.0003|-DE/DX = 0.0013|-DE/DX = -0.0005|-DE/DX = -0.0016|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 8 7 7 14 11 10 11 3 3 10 2 2 2 9 9 19 8 8 12 2 2 5 4 4 6 9 9 15 9 9 16 3 3 4 1 1 12 13 13 17 15 15 16 5 5 6 2 3 3 3 4 5 6 7 7 7 8 8 8 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 18 18 18 10 14 21 21 14 18 18 10 11 11 9 19 20 19 20 20 12 13 13 5 7 7 6 7 7 15 22 22 16 23 23 4 24 24 12 17 17 17 25 25 16 26 26 6 27 27 99.9852 106.5426 126.834 126.6233 104.6113 118.5068 113.7512 135.9545 105.3918 118.6537 108.7726 106.2268 106.1576 113.3638 113.1644 108.6809 120.0046 120.7724 119.2225 120.5621 120.7661 118.6718 127.2374 110.0313 122.7313 119.2416 120.4304 120.328 120.4501 119.4631 120.0868 113.4231 122.1102 124.4667 118.8076 118.9453 122.247 120.6272 120.1469 119.2256 118.2112 120.5543 121.2344 127.6851 115.5273 116.7875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 10 10 8 8 14 14 21 21 7 7 21 21 14 14 11 11 18 18 10 10 18 18 11 11 3 3 11 11 3 3 10 10 2 2 19 19 20 20 8 8 13 13 8 8 12 12 9 9 22 22 9 9 23 23 1 1 12 12 13 13 25 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 10 10 7 7 7 7 14 14 14 14 11 11 14 14 10 10 18 18 11 11 18 18 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 19 20 5 7 10 11 10 11 4 24 4 24 6 7 3 24 2 7 6 27 4 7 5 27 2 5 2 5 4 6 4 6 12 13 12 13 12 13 15 22 15 22 16 23 16 23 1 17 1 17 17 25 17 25 16 26 16 26 15 26 15 -178.0534 59.5926 -55.9781 0.8181 -179.2709 -179.9842 0.005 0.1292 -179.8817 0.0052 -179.9783 179.8921 -0.0914 -179.946 0.016 -0.0131 179.97 179.8279 -0.085 -0.0105 179.9834 179.9268 -0.0307 0.0683 -179.9255 0.1915 -179.8958 -179.7966 0.1161 -0.0131 179.9509 179.9783 -0.0577 -89.8406 90.4102 28.0855 -151.6636 152.4415 -27.3076 -179.56 0.4254 0.193 -179.8215 179.5158 -0.3923 -0.2353 179.8567 179.8359 -0.0349 -0.1496 -180.0204 0.1179 -179.6896 -179.9746 0.2179 -179.9536 -0.0966 -0.083 179.774 0.0411 -179.8149 179.8504 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 267.67319999999984 AuxInfo=1/0/N:16,13,17,12,8,14,18,9,15,7,11,10,1,3,4,6,5,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:27ClSNN2N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s2;s8;s2s5s7;s4s6s7;s9;s9;s3s4;s1s12;s13;s15s16;s5s6;s8;s8;s3;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.037459 0.000000 8.998007 3.318333 0.000000 10.767717 5.022920 2.229061 0.000000 7.815884 2.704447 3.677651 4.081759 0.000000 10.059865 4.590196 3.484343 2.431109 2.439538 0.000000 8.591583 2.758002 1.365714 2.276266 2.340495 2.407454 0.000000 5.200088 1.819356 4.990009 6.364768 2.891159 5.279342 4.124911 0.000000 3.991181 2.763280 6.081134 7.690302 4.394138 6.766714 5.416920 1.503768 0.000000 7.507980 1.762192 2.533247 3.575889 1.352003 2.828040 1.381038 2.790532 4.163539 0.000000 9.781028 4.048386 2.180211 1.371590 2.722989 1.354862 1.388333 5.172776 6.571265 2.408020 0.000000 2.703634 3.544899 6.741241 8.401939 5.221220 7.544392 6.158068 2.500514 1.388801 4.964614 7.323124 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2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74381 1.22405 0.97436 1.00985 1.08829 0.92365 1.79768 1.80071 1.79060 0.22729 0.22760 0.22773 0.86400 0.89630 0.77532 0.82892 0.92380 0.68062 0.74102 1.22737 0.97745 1.00762 1.07749 0.83199 1.78947 1.79824 1.80956 0.21186 0.21062 0.20911 0.59132 0.70210 0.84274 0.26498 0.54708 0.88245 1.15911 0.83108 0.83583 0.70068 1.00698 1.00449 1.13888 0.11640 0.14127 0.43696 1.15976 0.83029 0.89299 0.72963 1.13944 0.92027 0.87850 0.26215 -0.09184 0.26708 1.15969 0.83035 0.88232 0.73691 1.09038 0.98851 0.87400 0.11742 0.00222 0.28648 1.15981 0.83023 0.89894 0.73235 1.10026 0.97360 0.84656 0.14268 -0.00887 0.26591 1.17412 0.81394 0.76055 0.22874 0.96700 0.83759 0.87931 -0.15466 -0.01561 0.18685 1.17421 0.81409 0.71683 0.86938 0.85548 0.86289 0.98346 0.07018 0.13575 0.34691 1.17434 0.81394 0.75470 0.35555 0.88638 0.79655 0.93055 -0.17271 0.16101 -0.22193 1.17426 0.81398 0.74632 0.63821 0.90928 0.89879 0.81459 0.05319 0.09477 0.24098 1.17423 0.81401 0.77590 0.30411 0.88879 0.90830 0.83616 0.19341 -0.01725 0.21119 1.17432 0.81396 0.75102 0.52546 0.90125 0.79469 0.94803 0.02716 0.20369 0.22189 1.17434 0.81402 0.75348 0.53158 0.91925 0.78730 0.93207 0.10133 0.23856 0.15122 1.17436 0.81414 0.78079 0.42971 0.81752 0.96751 0.81022 0.10918 0.14949 0.19728 1.17436 0.81395 0.75373 0.60107 0.91062 0.83272 0.85939 0.02017 0.22264 -0.04077 1.17438 0.81410 0.75791 0.50074 0.91418 0.77038 0.93911 0.00750 0.20723 0.11872 1.17435 0.81406 0.75371 0.51135 0.93885 0.79300 0.90155 0.17179 0.21391 -0.05125 1.17440 0.81420 0.78180 0.47006 0.84663 0.97029 0.76925 0.21677 0.17710 0.20889 0.50877 0.19116 0.50862 0.19127 0.49005 0.18167 0.51536 0.21651 0.51895 0.22808 0.51410 0.21604 0.51899 0.23994 0.51555 0.22590 0.52007 0.22596 3.7247 3.3495 2.3268 5.5233 -146.0078 -108.8680 -114.4208 -17.1212 4.2502 1.4738 -22.9090 14.2309 8.6781 -17.1212 4.2502 1.4738 99.6733 3.1162 43.2802 -88.1813 59.8872 80.6200 -27.3315 -14.0152 16.0749 -2.9010 -10650.7822 -759.3706 -710.1887 -339.1380 392.1884 -205.0300 56.2300 263.4485 19.6769 -1654.4521 -1688.9099 -278.6165 44.5225 49.9180 -37.3576 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 0 267.67319999999984 AuxInfo=1/0/N:16,13,17,12,8,14,18,9,15,7,11,10,1,3,4,6,5,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:27ClSNN2N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s2;s8;s2s5s7;s4s6s7;s9;s9;s3s4;s1s12;s13;s15s16;s5s6;s8;s8;s3;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.132363 0.000000 9.165272 3.402429 0.000000 10.994081 5.147229 2.294943 0.000000 7.998434 2.771455 3.754906 4.152967 0.000000 10.263829 4.682589 3.571417 2.489927 2.457130 0.000000 8.754801 2.820415 1.397107 2.336161 2.384303 2.466424 0.000000 5.322321 1.916416 5.142454 6.517989 2.934298 5.352546 4.231330 0.000000 4.115442 2.795405 6.197796 7.825552 4.438978 6.837302 5.495411 1.509770 0.000000 7.666246 1.822224 2.605760 3.654132 1.357954 2.860387 1.413739 2.864293 4.216699 0.000000 9.989002 4.151187 2.257606 1.410384 2.757182 1.368921 1.440917 5.285686 6.671090 2.455304 0.000000 2.790523 3.582789 6.867082 8.566780 5.317047 7.664407 6.261294 2.537374 1.419607 5.050728 7.459828 0.000000 4.625584 3.598617 6.877140 8.553864 5.281625 7.627884 6.254546 2.547081 1.419561 5.037577 7.439191 2.449104 0.000000 10.508573 4.748010 1.401999 1.343146 4.536998 3.514799 2.243418 6.391561 7.534587 3.650232 2.179211 8.212355 8.215064 0.000000 1.825841 4.772965 8.027004 9.847653 6.682758 9.037114 7.533727 3.822825 2.438113 6.364721 8.784775 1.406534 2.799750 9.402486 0.000000 4.105585 4.797766 8.045418 9.845930 6.666117 9.016365 7.538670 3.844124 2.457854 6.365845 8.777374 2.828350 1.412121 9.414150 2.422473 0.000000 2.794264 5.305084 8.579435 10.451772 7.287944 9.665424 8.121726 4.361797 2.852052 6.954675 9.398017 2.465225 2.455435 9.972196 1.408733 1.414281 0.000000 9.298822 4.049626 4.053126 3.641905 1.379904 1.357560 2.694975 4.293257 5.801889 2.353043 2.283398 6.655368 6.612152 4.414651 8.033028 8.007958 8.653235 0.000000 5.337319 2.461935 5.357084 6.519199 2.779588 5.158268 4.337748 1.100099 2.192474 2.977918 5.239753 2.719292 3.437617 6.518780 4.101434 4.616816 4.899728 4.035767 0.000000 6.201780 2.460988 5.349533 6.490691 2.713014 5.103990 4.313065 1.100170 2.190104 2.942677 5.202012 3.431418 2.727820 6.504738 4.596223 4.117957 4.900063 3.969601 1.787708 0.000000 8.710012 3.248993 1.019927 3.268104 4.327860 4.528096 2.168102 5.132355 5.975751 3.029313 3.252901 6.566538 6.592313 2.170695 7.614858 7.646675 8.124806 4.857689 5.457359 5.463587 0.000000 2.913785 3.643797 6.693196 8.293124 5.143792 7.383563 6.068803 2.753288 2.188368 4.911969 7.201055 1.094999 3.446725 7.982447 2.175490 3.923276 3.451832 6.410749 2.524875 3.763506 6.449583 0.000000 5.721490 3.656324 6.697058 8.253136 5.059963 7.297975 6.039979 2.752509 2.178659 4.870457 7.145827 3.441073 1.095907 7.972572 3.895657 2.178695 3.446953 6.312303 3.758816 2.520887 6.483435 4.352821 0.000000 11.178526 5.580680 2.184633 2.154872 5.613355 4.536833 3.281726 7.320264 8.374803 4.665425 3.236686 9.002743 9.012687 1.088450 10.130357 10.147962 10.679252 5.494273 7.484570 7.477053 2.591067 8.777203 8.781523 0.000000 4.964926 5.593366 8.711077 10.508070 7.417686 9.714315 8.246151 4.724038 3.450139 7.118183 9.469556 3.923575 2.178779 10.059216 3.415516 1.095231 2.170779 8.725684 5.568851 4.824514 8.292515 5.018488 2.511560 10.762906 0.000000 2.922995 6.345939 9.563058 11.488904 8.381423 10.753997 9.166034 5.455614 3.945899 8.026687 10.462573 3.452055 3.452477 10.961920 2.178985 2.191192 1.093919 9.747136 5.971433 5.976401 9.054564 4.347711 4.358420 11.629556 2.516351 0.000000 9.686465 4.869183 5.145476 4.558842 2.097932 2.092299 3.788072 4.734867 6.221780 3.316710 3.277046 7.066643 7.012416 5.445831 8.434519 8.399597 9.049628 1.093773 4.364940 4.289739 5.948319 6.815418 6.696781 6.513040 9.102822 10.137644 0.000000 0.9082239 0.1230240 0.1201753 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= 197 197 197 198 198 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 45553 LenC2= 7454 LenP2D= 23657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1538.43943369718 -1538.41023804125 0.029195655926 -1538.62951379037 -0.219275749125 -1538.62670549426 0.002808296110 -1538.71317941139 -0.086473917124 -1538.71627855018 -0.003099138796 -1538.71685746640 -0.000578916220 -1538.71694983418 -0.000092367779 -1538.71696014326 -0.000010309078 -1538.71703034718 -0.000070203916 -1538.71703034934 -0.000000002161 -1538.71703041200 -0.000000062665 -1538.71703070890 -0.000000296901 -1538.71703073526 -0.000000026355 -1538.71703073577 -0.000000000507 -1538.71703073584 -0.000000000074 -1538.71703073582 0.000000000025 -1538.71703074 17 1.534591262956e+03 -6.386303920826e+03 1.931200926337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46541210e+00 1.31781062e+00 9.15416960e-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 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.024286412 0.013077646 -0.036078808 0.004947968 0.035100976 0.006602109 0.020025575 0.028595768 0.006446867 -0.035548774 -0.004144316 -0.003074483 0.013084720 -0.000257276 0.000840672 -0.003527160 -0.010290403 -0.002052314 0.017966820 0.014850873 0.003785578 0.015159948 -0.029176780 -0.005307588 -0.024609046 -0.001252985 -0.000187052 0.008382305 -0.019027345 -0.002896506 -0.020585974 -0.030582255 -0.006758293 0.002987118 0.003534305 -0.014926416 0.003061985 -0.001299276 0.016432524 -0.008823011 0.022511460 0.003403783 -0.016065244 -0.008941645 0.023780928 0.002377359 -0.000672028 0.008163401 0.014967515 0.004081869 0.004275621 -0.011543834 -0.017538962 -0.003865123 -0.005048998 -0.000320799 -0.003190631 -0.004976785 -0.001040665 0.002206186 0.004748783 0.005485409 0.001243094 -0.002134189 0.000250077 -0.004897233 -0.004909551 -0.001990361 0.003552561 -0.003714157 0.003905020 0.000445242 0.003545704 0.000145340 0.004845729 0.005500506 0.001866718 -0.001596557 0.000444001 -0.006870364 -0.001193293 0.036078808 0.012900598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1538.73602581828 -1538.73706143905 -0.001035620770 -1538.73698957575 0.000071863293 -1538.73709006666 -0.000100490904 -1538.73709277476 -0.000002708102 -1538.73711503808 -0.000022263323 -1538.73711493852 0.000000099563 -1538.73711507872 -0.000000140206 -1538.73711535838 -0.000000279655 -1538.73711538341 -0.000000025033 -1538.73711538436 -0.000000000951 -1538.73711538440 -0.000000000038 -1538.73711538446 -0.000000000061 -1538.73711538 13 1.533180749301e+03 -6.329935740223e+03 1.903984843576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 402653184 MDV= 137868110 LenX= 137868110 LenY= 137821873 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711004 -88.116074 -14.089194 -14.022423 -14.016580 -14.015703 -10.000919 -9.994543 -9.981660 -9.980475 -9.979942 -9.973630 -9.951843 -9.946942 -9.934056 -9.933948 -9.932655 -9.929089 -9.190006 -7.717308 -7.015785 -7.002049 -7.001674 -5.740605 -5.735183 -5.727033 -0.972007 -0.915019 -0.852352 -0.823283 -0.817406 -0.779981 -0.752064 -0.730586 -0.698542 -0.682824 -0.639542 -0.614381 -0.604515 -0.580572 -0.567258 -0.541096 -0.531682 -0.490155 -0.480898 -0.470702 -0.448992 -0.440788 -0.433566 -0.427994 -0.409901 -0.398409 -0.392173 -0.389151 -0.384651 -0.366369 -0.359586 -0.335961 -0.332032 -0.325014 -0.321279 -0.296739 -0.276895 -0.265728 -0.263722 -0.257329 -0.248388 -0.242149 -0.233827 -0.217553 -0.213390 -0.091807 -0.075815 -0.061049 -0.060029 -0.025204 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13.880457 13.875273 16.518529 16.516122 16.579713 29.775554 34.859241 57.406121 57.407631 57.400300 57.397067 57.409238 57.408102 57.401598 57.400852 57.388349 57.394080 57.393007 57.381783 80.072892 80.070704 80.071651 80.068481 495.266065 561.921660 1.533180749301D+03 PT902.400S 2017-06-29T15:39:00.000+02:00 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 Cl S N N N N C C C C C C C C C C C C H H H H H H H H H -0.004587 0.277543 -0.371669 0.011736 0.031716 0.058540 0.322167 -0.829165 0.521623 -0.384375 -0.088855 -0.361479 -0.403153 -0.250180 -0.147887 -0.204254 -0.221336 -0.429388 0.300064 0.300110 0.328283 0.268132 0.252965 0.269861 0.241072 0.258544 0.253972 0.00000 -14.01570 -10.00092 -9.99454 -9.98166 -9.98048 -9.97994 -9.97363 -9.95184 -9.94694 -9.93406 -9.93395 -9.93265 -9.92909 -9.19001 -7.71731 -7.01578 -7.00205 -7.00167 -5.74060 -5.73518 -5.72703 -0.97201 -0.91502 -0.85235 -0.82328 -0.81741 -0.77998 -0.75206 -0.73059 -0.69854 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0.76933 0.93056 0.00882 0.20727 0.11977 1.17439 0.81410 0.75448 0.53437 0.93396 0.78855 0.89005 0.16852 0.21508 -0.04117 1.17446 0.81423 0.78206 0.47839 0.83228 0.96219 0.76470 0.20487 0.16839 0.21169 0.50696 0.19415 0.50614 0.19378 0.48498 0.18476 0.51062 0.22290 0.51431 0.24033 0.50975 0.22157 0.51433 0.24909 0.51083 0.22855 0.51442 0.23417 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 Cl S N N N N C C C C C C C C C C C C H H H H H H H H H -0.059083 0.203780 -0.397294 -0.022296 0.004662 0.044757 0.324826 -0.783873 0.492156 -0.335612 -0.075467 -0.351192 -0.385332 -0.213512 -0.079771 -0.199512 -0.232337 -0.393259 0.298898 0.300076 0.330253 0.266476 0.245361 0.268683 0.236581 0.260617 0.251415 0.00000 1.27016919e+00 1.21078703e+00 9.63282519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2284 3.0775 2.4484 5.0881 -147.3895 -108.1094 -115.5078 -17.8566 6.7204 1.7806 -23.7206 15.5595 8.1611 -17.8566 6.7204 1.7806 83.7939 0.0939 44.4595 -95.8797 59.0925 89.8020 -29.0123 -16.6394 16.3694 -1.9483 -11092.7657 -795.8216 -727.5299 -381.0325 492.4255 -226.9141 70.5123 288.6200 32.3870 -1714.0051 -1766.6652 -292.2767 58.5808 58.8146 -43.1924 0 -1538.7371154 8.489E-9 4.301E-4 -17.6357188,11.5681077,6.0676111,-13.2759302,4.9964291,1.3238145 C01 [X(C12H9Cl1N4S1)] 1.2701692 1.210787 0.9632825 @ -0.000132878 -0.000097711 0.000257409 -0.001447616 0.000627361 0.000066271 -0.000328398 -0.001161148 -0.000171090 0.000807718 0.000095133 0.000070304 -0.000128170 0.000523876 0.000075676 0.000329448 0.000448158 0.000080178 -0.000957086 0.000200888 -0.000017635 0.001615137 -0.001069879 0.000108055 0.000016756 -0.000212044 0.000081961 0.000076735 -0.000119526 -0.000039032 0.000360225 0.001294123 0.000226303 -0.000047880 0.000066373 -0.000221767 -0.000308661 -0.000003576 -0.000415396 0.000280344 -0.001228727 -0.000206440 -0.000016362 -0.000015369 0.000154173 0.000070093 -0.000056126 0.000303199 0.000014125 0.000099738 -0.000571802 -0.000115975 0.000244874 0.000034471 -0.000059474 0.000204504 0.000079663 -0.000141386 0.000305236 -0.000064228 -0.000043573 -0.000154441 -0.000046652 0.000101275 -0.000055228 0.000235693 0.000189134 0.000046517 -0.000066469 0.000185337 -0.000113492 -0.000005511 -0.000143192 -0.000019824 -0.000103745 -0.000201022 -0.000062611 0.000116450 0.000025345 0.000212921 0.000039961 267.67319999999984 AuxInfo=1/0/N:16,13,17,12,8,14,18,9,15,7,11,10,1,3,4,6,5,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:27ClSNN2N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s2;s8;s2s5s7;s4s6s7;s9;s9;s3s4;s1s12;s13;s15s16;s5s6;s8;s8;s3;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000096074 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9ClN4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.67319999999984 0 1 AuxInfo=1/0/N:16,13,17,12,8,14,18,9,15,7,11,10,1,3,4,6,5,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:27ClSNN2N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s2;s8;s2s5s7;s4s6s7;s9;s9;s3s4;s1s12;s13;s15s16;s5s6;s8;s8;s3;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17629.inp" -scrdir="/scratch/" chk=000096074-Freq.chk nprocshared=4 mem=3GB #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 000096074 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 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001610 0.000431 0.030987 0.010573 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.632526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.0330297914 214 492 214 71 71 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 27 27 27 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 0 267.67319999999984 AuxInfo=1/0/N:16,13,17,12,8,14,18,9,15,7,11,10,1,3,4,6,5,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:27ClSNN2N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s2;s8;s2s5s7;s4s6s7;s9;s9;s3s4;s1s12;s13;s15s16;s5s6;s8;s8;s3;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.132363 0.000000 9.165271 3.402429 0.000000 10.994080 5.147229 2.294943 0.000000 7.998433 2.771455 3.754906 4.152967 0.000000 10.263829 4.682589 3.571418 2.489928 2.457130 0.000000 8.754800 2.820414 1.397106 2.336161 2.384303 2.466425 0.000000 5.322321 1.916416 5.142453 6.517990 2.934298 5.352546 4.231329 0.000000 4.115442 2.795405 6.197796 7.825552 4.438978 6.837302 5.495411 1.509770 0.000000 7.666246 1.822225 2.605760 3.654132 1.357954 2.860387 1.413739 2.864293 4.216699 0.000000 9.989001 4.151187 2.257607 1.410384 2.757182 1.368921 1.440918 5.285686 6.671090 2.455304 0.000000 2.790522 3.582789 6.867082 8.566781 5.317047 7.664407 6.261294 2.537374 1.419607 5.050729 7.459828 0.000000 4.625583 3.598617 6.877139 8.553865 5.281625 7.627885 6.254546 2.547081 1.419562 5.037577 7.439191 2.449104 0.000000 10.508573 4.748010 1.402000 1.343146 4.536998 3.514799 2.243418 6.391561 7.534587 3.650232 2.179211 8.212355 8.215064 0.000000 1.825841 4.772965 8.027004 9.847654 6.682759 9.037115 7.533727 3.822825 2.438113 6.364722 8.784776 1.406534 2.799750 9.402486 0.000000 4.105585 4.797766 8.045417 9.845930 6.666117 9.016365 7.538669 3.844124 2.457853 6.365845 8.777373 2.828349 1.412120 9.414150 2.422472 0.000000 2.794264 5.305084 8.579434 10.451772 7.287944 9.665424 8.121725 4.361797 2.852052 6.954675 9.398017 2.465224 2.455434 9.972196 1.408733 1.414281 0.000000 9.298822 4.049626 4.053126 3.641905 1.379905 1.357560 2.694976 4.293258 5.801890 2.353042 2.283398 6.655368 6.612153 4.414651 8.033029 8.007958 8.653235 0.000000 5.337319 2.461935 5.357083 6.519199 2.779589 5.158269 4.337748 1.100099 2.192474 2.977919 5.239753 2.719292 3.437617 6.518780 4.101434 4.616816 4.899727 4.035768 0.000000 6.201780 2.460988 5.349533 6.490691 2.713013 5.103990 4.313065 1.100170 2.190105 2.942677 5.202012 3.431419 2.727821 6.504738 4.596224 4.117957 4.900063 3.969601 1.787708 0.000000 8.710012 3.248993 1.019927 3.268104 4.327860 4.528097 2.168102 5.132355 5.975751 3.029314 3.252902 6.566539 6.592313 2.170694 7.614858 7.646675 8.124806 4.857689 5.457360 5.463588 0.000000 2.913785 3.643796 6.693195 8.293123 5.143792 7.383563 6.068802 2.753287 2.188367 4.911969 7.201054 1.094999 3.446725 7.982447 2.175491 3.923276 3.451832 6.410749 2.524874 3.763506 6.449583 0.000000 5.721490 3.656324 6.697058 8.253136 5.059963 7.297976 6.039978 2.752509 2.178659 4.870458 7.145827 3.441074 1.095907 7.972572 3.895657 2.178694 3.446953 6.312303 3.758816 2.520887 6.483436 4.352821 0.000000 11.178525 5.580679 2.184633 2.154872 5.613355 4.536833 3.281726 7.320264 8.374803 4.665424 3.236686 9.002743 9.012687 1.088450 10.130356 10.147961 10.679252 5.494273 7.484570 7.477053 2.591066 8.777202 8.781523 0.000000 4.964926 5.593366 8.711077 10.508070 7.417686 9.714315 8.246151 4.724038 3.450139 7.118183 9.469556 3.923575 2.178779 10.059216 3.415516 1.095231 2.170779 8.725684 5.568851 4.824514 8.292515 5.018489 2.511560 10.762905 0.000000 2.922995 6.345939 9.563058 11.488905 8.381423 10.753997 9.166033 5.455613 3.945899 8.026688 10.462573 3.452055 3.452477 10.961920 2.178984 2.191192 1.093919 9.747136 5.971432 5.976401 9.054565 4.347711 4.358419 11.629556 2.516351 0.000000 9.686465 4.869183 5.145476 4.558842 2.097932 2.092299 3.788073 4.734867 6.221781 3.316709 3.277045 7.066643 7.012416 5.445831 8.434520 8.399596 9.049628 1.093773 4.364940 4.289739 5.948320 6.815418 6.696781 6.513040 9.102823 10.137644 0.000000 C12H9ClN4S 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 0 267.67319999999984 AuxInfo=1/0/N:16,13,17,12,8,14,18,9,15,7,11,10,1,3,4,6,5,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:27ClSNN2N2N2C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s2;s8;s2s5s7;s4s6s7;s9;s9;s3s4;s1s12;s13;s15s16;s5s6;s8;s8;s3;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9082239 0.1230240 0.1201753 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= 9045 NPrTT= 45553 LenC2= 7454 LenP2D= 23657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1538.48903034414 -1538.42552056953 0.063509774609 -1538.65334574137 -0.227825171834 -1538.65659726846 -0.003251527095 -1538.73331953447 -0.076722266007 -1538.73635072373 -0.003031189265 -1538.73697740824 -0.000626684507 -1538.73705481842 -0.000077410185 -1538.73707112281 -0.000016304388 -1538.73710329906 -0.000032176243 -1538.73710324306 0.000000055999 -1538.73710350308 -0.000000260023 -1538.73710378079 -0.000000277706 -1538.73710382137 -0.000000040588 -1538.73710382215 -0.000000000778 -1538.73710382234 -0.000000000190 -1538.73710382234 0.000000000006 -1538.73710382 17 1.533180582966e+03 -6.329935270716e+03 1.903984554136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 402653184 MDV= 137867762 LenX= 137867762 LenY= 137821525 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603910. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.21D-14 1.19D-09 XBig12= 6.21D+02 1.47D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.21D-14 1.19D-09 XBig12= 2.45D+02 2.86D+00. 81 vectors produced by pass 2 Test12= 1.21D-14 1.19D-09 XBig12= 1.40D+00 1.52D-01. 81 vectors produced by pass 3 Test12= 1.21D-14 1.19D-09 XBig12= 2.03D-03 4.60D-03. 74 vectors produced by pass 4 Test12= 1.21D-14 1.19D-09 XBig12= 5.79D-07 7.36D-05. 19 vectors produced by pass 5 Test12= 1.21D-14 1.19D-09 XBig12= 4.69D-11 8.14D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.19D-09 XBig12= 8.48D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 420 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.305 3.157 150.625 8.125 6.060 132.174 508.300 25.145 315.790 27.009 27.735 263.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1428.600S 2017-06-29T15:45:44.000+02:00 -100.71102 -88.11607 -14.08919 -14.02242 -14.01657 -14.01571 -10.00092 -9.99454 -9.98166 -9.98048 -9.97994 -9.97364 -9.95184 -9.94696 -9.93406 -9.93396 -9.93266 -9.92910 -9.19002 -7.71730 -7.01580 -7.00207 -7.00169 -5.74060 -5.73518 -5.72703 -0.97200 -0.91502 -0.85235 -0.82329 -0.81740 -0.77999 -0.75206 -0.73058 -0.69854 -0.68283 -0.63954 -0.61438 -0.60451 -0.58057 -0.56726 -0.54110 -0.53168 -0.49015 -0.48091 -0.47070 -0.44900 -0.44079 -0.43356 -0.42800 -0.40990 -0.39841 -0.39217 -0.38915 -0.38465 -0.36637 -0.35959 -0.33597 -0.33204 -0.32501 -0.32128 -0.29675 -0.27690 -0.26573 -0.26372 -0.25732 -0.24840 -0.24215 -0.23383 -0.21755 -0.21339 -0.09180 -0.07582 -0.06105 -0.06003 -0.02520 -0.02430 -0.02218 0.01401 0.04094 0.07338 0.07425 0.08493 0.09167 0.10659 0.11740 0.11953 0.13169 0.13841 0.13966 0.14514 0.14766 0.16921 0.18670 0.19125 0.19812 0.20349 0.21118 0.22306 0.23027 0.23385 0.24027 0.25605 0.26466 0.26990 0.27447 0.27630 0.28464 0.29413 0.30039 0.31424 0.32046 0.32183 0.32710 0.33170 0.33566 0.34064 0.34333 0.35131 0.36067 0.36935 0.37503 0.37817 0.38049 0.39450 0.39565 0.40082 0.40892 0.41801 0.44521 0.45847 0.46197 0.47457 0.47571 0.48856 0.51318 0.52136 0.53474 0.54664 0.56075 0.56737 0.58251 0.58413 0.59568 0.59970 0.61052 0.61589 0.62220 0.63497 0.63701 0.66052 0.68092 0.69415 0.70559 0.71447 0.73267 0.74970 0.76569 0.77259 0.79689 0.81104 0.82339 0.84895 0.86678 0.87176 0.90396 0.92752 0.93625 0.95995 0.98415 1.00864 1.02702 1.04707 1.06844 1.07774 1.10442 1.12062 1.12781 1.14388 1.18539 1.21199 1.26804 1.31116 1.34530 1.38588 1.41320 1.43758 1.47451 5.10959 5.13094 5.24891 5.86760 5.89898 5.90152 7.43044 8.80115 22.28854 22.32955 22.43147 22.47800 22.49469 22.52398 22.56326 22.60258 22.63629 22.65412 22.67689 22.75416 31.43460 31.48139 31.50922 31.53671 191.68696 217.70254 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 Cl S N N N N C C C C C C C C C C C C H H H H H H H H H -0.059080 0.203890 -0.397270 -0.022310 0.004693 0.044798 0.324897 -0.783840 0.492080 -0.335741 -0.075506 -0.351159 -0.385306 -0.213515 -0.079799 -0.199507 -0.232292 -0.393356 0.298891 0.300076 0.330240 0.266468 0.245372 0.268677 0.236580 0.260593 0.251425 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 Cl S N N N N C C C C C C C C C C C C -0.059080 0.203890 -0.067031 -0.022310 0.004693 0.044798 0.324897 -0.184874 0.492080 -0.335741 -0.075506 -0.084692 -0.139933 0.055162 -0.079799 0.037073 0.028301 -0.141930 0.00000 1.23758948e+00 7.90131223e-01 1.36100007e+00 2.94305001e+02 3.15669254e+00 1.50625051e+02 8.12487894e+00 6.06021534e+00 1.32174401e+02 -0.0020 0.0021 0.0021 5.2886 5.9389 13.5959 15.3708 25.1451 43.7802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7141 23.7389 43.6703 50.5681 112.0893 128.2027 165.0195 186.0281 218.6228 224.8153 258.7946 279.4017 361.4705 388.3519 400.2441 435.3176 487.4745 517.1340 539.0347 556.5715 577.6787 602.0584 618.7702 649.1242 649.8211 658.7604 668.7801 707.6153 793.2617 794.8644 797.2921 843.3392 848.5610 890.6469 898.4393 901.7497 912.9750 921.3102 924.0778 981.8759 984.4964 1071.6473 1073.0577 1084.0006 1114.8587 1121.7022 1163.3346 1178.8666 1216.4416 1231.3004 1247.3835 1263.8215 1293.8680 1296.8559 1334.4573 1346.2000 1378.5432 1402.5649 1421.1625 1430.5019 1445.5511 1465.3148 1484.1721 1575.4457 1576.9290 1605.8136 3055.1055 3130.8514 3135.0878 3152.5052 3155.0338 3169.1723 3174.9604 3235.3711 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