Gaussian 09 GINC-KIMIK2023 CBGUSER 000065473 EM64L-G09RevD.01 29-May-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 200.17349999999993 0 1 AuxInfo=1/0/N:7,9,12,13,8,6,11,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24SO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s1s8;s2s9s10;s8;s1s12;s3s4s5;s6;s7;s7;s9;s9;s4;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16508.inp" -scrdir="/scratch/" chk=000065473.chk nprocshared=4 mem=7GB #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 000065473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 12 12 13 10 13 11 14 6 14 20 14 23 24 7 8 15 9 16 17 10 12 11 18 19 11 13 21 22 1.6998 1.7122 1.2298 1.2297 1.4425 1.3892 1.0162 1.3835 1.0145 1.0144 1.5387 1.4968 1.0972 1.5355 1.0987 1.0964 1.3814 1.4288 1.5266 1.0957 1.0958 1.4492 1.3785 1.0826 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 14 14 14 23 4 4 4 7 7 8 6 6 6 9 9 16 6 6 10 7 7 7 11 11 18 1 1 8 2 2 9 8 8 13 1 1 12 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 20 20 23 24 24 7 8 15 8 15 15 9 16 17 16 17 17 10 12 12 11 18 19 18 19 19 8 11 11 9 10 10 13 21 21 12 22 22 4 5 5 91.7279 123.4341 118.737 117.7443 121.6979 121.1752 117.1269 111.7297 108.5049 108.1587 110.6773 108.2361 109.4827 112.8775 108.5678 110.6363 108.1025 109.5183 106.9259 121.9777 126.8133 111.2055 112.8216 109.1824 110.4435 108.3542 107.8319 108.0753 112.8661 122.2406 124.8922 120.3568 124.5509 115.0242 112.1769 124.659 123.1641 112.0232 120.378 127.5986 125.1837 122.8125 112.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 14 14 14 20 20 20 6 6 20 20 23 23 24 24 4 4 4 8 8 8 15 15 15 4 4 7 7 15 15 6 6 6 16 16 16 17 17 17 6 6 12 12 6 6 10 10 7 7 18 18 19 19 1 1 8 8 8 8 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 13 13 6 6 6 6 6 6 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 11 13 13 13 13 8 11 12 22 7 8 15 7 8 15 3 5 3 5 3 4 3 4 9 16 17 9 16 17 9 16 17 10 12 10 12 10 12 11 18 19 11 18 19 11 18 19 1 11 1 11 13 21 13 21 2 10 2 10 2 10 2 9 2 9 1 22 1 22 0.0081 179.6416 -0.1266 -179.9936 -89.1204 148.5879 29.9082 87.4561 -34.8355 -153.5153 -0.0036 -179.9826 -176.6119 3.4091 -179.9234 0.0562 0.0201 179.9997 -73.33 166.8351 49.7906 47.7079 -72.127 170.8286 167.6873 47.8524 -69.192 101.0678 -79.6858 -21.8619 157.3844 -141.0919 38.1544 -53.1098 -173.6481 67.649 66.9926 -53.5457 -172.2486 -176.8494 62.6123 -56.0906 179.4604 -0.1616 0.1076 -179.5144 -179.5173 0.4857 -0.203 179.8 -152.6547 30.2117 -31.6439 151.2225 85.1074 -92.0263 -0.5228 176.474 179.0654 -3.9377 0.2097 -179.935 -179.7932 0.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5446 LenP2D= 18532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.50D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00531 0.00667 0.01048 0.01286 0.01359 0.01436 0.01770 0.01830 0.01882 0.01908 0.01932 0.01953 0.02139 0.02196 0.03109 0.03334 0.04128 0.04691 0.04905 0.05448 0.05929 0.06737 0.08250 0.08682 0.09501 0.11583 0.13478 0.14832 0.15415 0.15998 0.16013 0.16079 0.18257 0.20153 0.20659 0.21747 0.22763 0.24547 0.24923 0.25160 0.25957 0.27096 0.27721 0.28291 0.29336 0.32402 0.33390 0.33860 0.34027 0.34111 0.34140 0.34248 0.35696 0.35932 0.37406 0.39503 0.40594 0.43883 0.45062 0.45249 0.45432 0.46812 0.48328 0.52011 0.84392 0.89231 RFO step: Lambda=-1.22325254D-06. 1 2 3 0.00148582 0.00000215 0.00000000 0.00000175 0.00000068 0.00000068 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 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 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 3.41752 3.38231 2.39604 2.40082 2.79753 2.63889 1.92866 2.63464 1.92270 1.92101 2.93623 2.87174 2.08918 2.92080 2.09252 2.08597 2.64699 2.71649 2.90255 2.08598 2.09778 2.77296 2.62510 2.06489 2.05789 1.55817 2.09796 2.06605 2.11888 2.16532 2.03637 2.08112 1.97470 1.90871 1.84001 1.92640 1.88497 1.92712 1.97105 1.88643 1.89441 1.90715 1.93042 1.87126 2.11098 2.20075 1.97141 1.97842 1.94679 1.92145 1.88111 1.87378 1.85676 1.95191 2.13501 2.19613 2.13739 2.15028 1.99503 1.97355 2.15482 2.15477 1.96965 2.07436 2.23910 2.13501 2.13338 2.01479 0.01047 -3.11423 -0.00409 -3.13379 -1.56893 2.55930 0.48727 1.54650 -0.60846 -2.68049 -0.00642 3.13871 -3.12104 0.02409 -3.10491 0.03314 0.00698 -3.13816 -1.29307 2.87813 0.85405 0.85211 -1.25987 2.99924 2.96036 0.84837 -1.17571 1.79491 -1.33623 -0.38834 2.76371 -2.47122 0.68083 -0.93678 -3.06389 1.16224 1.16339 -0.96372 -3.02077 -3.06376 1.09231 -0.96474 3.13644 -0.02277 -0.01433 3.10965 -3.13994 -0.00855 0.01140 -3.14040 -2.66791 0.50604 -0.50453 2.66942 1.48939 -1.61984 -0.01914 3.08982 -3.14138 -0.03242 -0.00313 3.12519 -3.13452 -0.00620 -0.00019 -0.00015 -0.00017 -0.00018 -0.00005 0.00008 0.00005 0.00019 0.00002 0.00003 -0.00001 0.00004 0.00006 0.00010 0.00005 0.00005 0.00016 0.00005 0.00015 0.00005 -0.00004 0.00016 0.00013 0.00003 0.00003 0.00007 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00004 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00005 0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00006 -0.00002 -0.00004 0.00004 -0.00004 0.00002 0.00002 -0.00006 0.00002 0.00001 0.00002 -0.00003 0.00004 0.00003 -0.00006 -0.00006 0.00002 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00007 -0.00009 -0.00006 -0.00001 0.00005 0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00006 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00007 -0.00009 0.00006 -0.00010 0.00006 -0.00010 -0.00014 0.00002 -0.00009 0.00007 -0.00002 0.00001 -0.00003 0.00001 -0.00070 -0.00018 0.00031 -0.00014 -0.00010 0.00051 0.00000 0.00015 -0.00004 0.00008 0.00009 0.00014 0.00014 -0.00002 -0.00002 0.00013 0.00051 -0.00019 0.00004 0.00011 0.00009 0.00046 0.00032 0.00006 0.00005 0.00013 -0.00045 0.00017 0.00023 -0.00002 -0.00005 0.00009 0.00040 0.00034 0.00010 -0.00031 -0.00023 -0.00029 -0.00017 -0.00003 -0.00005 0.00013 -0.00006 0.00020 0.00018 0.00000 -0.00018 0.00018 0.00031 -0.00012 -0.00012 -0.00022 -0.00007 0.00012 0.00042 -0.00055 0.00013 -0.00033 0.00027 0.00000 0.00018 -0.00018 -0.00006 0.00074 -0.00068 -0.00012 0.00009 0.00003 -0.00057 -0.00006 0.00016 0.00021 0.00166 0.00153 0.00165 -0.00021 -0.00034 -0.00022 -0.00086 -0.00097 0.00107 0.00096 -0.00058 -0.00047 0.00041 0.00052 0.00063 0.00060 0.00040 0.00112 0.00109 0.00089 0.00043 0.00040 0.00020 -0.00061 -0.00118 -0.00113 -0.00171 -0.00046 -0.00104 0.00005 -0.00017 -0.00020 -0.00002 -0.00024 -0.00026 0.00027 0.00005 0.00003 0.00034 -0.00018 0.00085 0.00033 -0.00021 0.00006 -0.00074 -0.00048 0.00193 -0.00132 0.00237 -0.00088 0.00212 -0.00113 -0.00236 0.00093 -0.00178 0.00151 0.00029 0.00023 0.00002 -0.00003 -0.00024 -0.00057 -0.00067 -0.00018 -0.00025 -0.00050 0.00011 0.00012 0.00012 -0.00007 -0.00025 -0.00021 -0.00005 0.00036 0.00014 -0.00007 -0.00035 0.00035 0.00044 -0.00004 -0.00022 -0.00017 -0.00015 -0.00005 0.00000 0.00019 0.00062 -0.00016 -0.00038 0.00001 0.00052 -0.00055 -0.00010 0.00005 -0.00009 0.00012 0.00009 -0.00007 0.00047 0.00029 -0.00005 -0.00038 -0.00013 -0.00023 -0.00008 -0.00002 0.00010 0.00008 -0.00078 0.00027 0.00016 -0.00005 0.00036 -0.00013 -0.00044 0.00054 -0.00018 0.00046 -0.00021 -0.00021 -0.00011 0.00032 0.00006 -0.00058 0.00053 0.00037 0.00031 -0.00068 -0.00218 -0.00080 0.00221 0.00065 -0.00330 -0.00342 -0.00331 -0.00002 -0.00014 -0.00003 0.00033 0.00205 -0.00306 -0.00134 0.00137 -0.00034 0.00053 -0.00119 -0.00075 -0.00077 -0.00063 -0.00068 -0.00069 -0.00055 -0.00063 -0.00065 -0.00051 0.00042 -0.00045 0.00044 -0.00044 0.00029 -0.00058 0.00114 0.00145 0.00132 0.00154 0.00186 0.00172 0.00096 0.00127 0.00114 0.00090 -0.00054 0.00167 0.00022 0.00083 0.00032 0.00002 -0.00049 0.00103 -0.00125 0.00020 -0.00207 0.00067 -0.00161 -0.00299 -0.00071 -0.00141 0.00087 -0.00173 0.00000 -0.00122 0.00051 -0.00094 -0.00076 -0.00036 -0.00032 -0.00035 0.00001 0.00011 0.00027 0.00008 0.00001 -0.00016 -0.00007 0.00009 0.00034 0.00012 0.00006 0.00017 0.00016 0.00047 0.00007 -0.00013 0.00028 0.00017 0.00001 0.00005 0.00032 0.00017 0.00001 -0.00015 0.00000 0.00047 -0.00046 0.00029 0.00038 0.00000 -0.00019 -0.00014 -0.00036 0.00030 0.00025 -0.00009 -0.00025 -0.00019 -0.00002 0.00010 -0.00002 -0.00007 0.00026 -0.00047 0.00015 0.00005 -0.00027 0.00029 -0.00001 -0.00002 -0.00001 -0.00005 0.00013 0.00006 -0.00021 0.00007 0.00014 0.00000 0.00016 -0.00015 0.00025 0.00039 -0.00065 -0.00275 -0.00086 0.00237 0.00087 -0.00165 -0.00189 -0.00166 -0.00024 -0.00048 -0.00025 -0.00053 0.00107 -0.00199 -0.00038 0.00079 -0.00081 0.00094 -0.00067 -0.00013 -0.00017 -0.00023 0.00044 0.00040 0.00034 -0.00020 -0.00025 -0.00031 -0.00019 -0.00164 -0.00070 -0.00214 -0.00017 -0.00162 0.00118 0.00128 0.00112 0.00152 0.00162 0.00146 0.00123 0.00133 0.00116 0.00125 -0.00072 0.00252 0.00055 0.00063 0.00038 -0.00072 -0.00097 0.00296 -0.00257 0.00257 -0.00295 0.00279 -0.00273 -0.00535 0.00022 -0.00319 0.00238 -0.00144 0.00024 -0.00119 0.00048 3.41658 3.38155 2.39569 2.40049 2.79718 2.63890 1.92878 2.63491 1.92277 1.92102 2.93607 2.87167 2.08927 2.92115 2.09263 2.08603 2.64715 2.71665 2.90303 2.08605 2.09765 2.77324 2.62527 2.06490 2.05794 1.55849 2.09813 2.06606 2.11873 2.16532 2.03684 2.08066 1.97499 1.90909 1.84001 1.92621 1.88483 1.92676 1.97135 1.88668 1.89432 1.90690 1.93023 1.87124 2.11108 2.20074 1.97134 1.97869 1.94633 1.92160 1.88116 1.87351 1.85705 1.95190 2.13499 2.19612 2.13734 2.15041 1.99510 1.97333 2.15489 2.15491 1.96965 2.07452 2.23895 2.13525 2.13378 2.01414 0.00771 -3.11509 -0.00172 -3.13293 -1.57057 2.55741 0.48560 1.54626 -0.60894 -2.68075 -0.00696 3.13978 -3.12303 0.02371 -3.10412 0.03233 0.00791 -3.13882 -1.29320 2.87795 0.85382 0.85255 -1.25948 2.99957 2.96015 0.84812 -1.17602 1.79472 -1.33787 -0.38904 2.76157 -2.47138 0.67922 -0.93559 -3.06261 1.16336 1.16492 -0.96210 -3.01931 -3.06253 1.09364 -0.96358 3.13769 -0.02349 -0.01181 3.11020 -3.13931 -0.00817 0.01067 -3.14137 -2.66495 0.50347 -0.50196 2.66647 1.49218 -1.62258 -0.02449 3.09004 3.13862 -0.03004 -0.00457 3.12543 -3.13571 -0.00571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000059 0.006082 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.359531e-06 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 12 12 13 10 13 11 14 6 14 20 14 23 24 7 8 15 9 16 17 10 12 11 18 19 11 13 21 22 1.8085 1.7898 1.2679 1.2705 1.4804 1.3964 1.0206 1.3942 1.0174 1.0166 1.5538 1.5197 1.1055 1.5456 1.1073 1.1038 1.4007 1.4375 1.536 1.1039 1.1101 1.4674 1.3891 1.0927 1.089 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 10 6 6 14 14 14 23 4 4 4 7 7 8 6 6 6 9 9 16 6 6 10 7 7 7 11 11 18 1 1 8 2 2 9 8 8 13 1 1 12 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 20 20 23 24 24 7 8 15 8 15 15 9 16 17 16 17 17 10 12 12 11 18 19 18 19 19 8 11 11 9 10 10 13 21 21 12 22 22 4 5 5 89.2764 120.204 118.3757 121.4028 124.0636 116.6756 119.2394 113.142 109.3609 105.4248 110.3747 108.001 110.4159 112.9326 108.0843 108.5419 109.2718 110.6046 107.2154 120.9503 126.0938 112.9535 113.3554 111.5431 110.091 107.7798 107.3596 106.3845 111.8361 122.3271 125.8289 122.4634 123.202 114.307 113.0759 123.4623 123.4591 112.8526 118.8522 128.291 122.3269 122.2339 115.4389 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 13 13 10 10 14 14 14 20 20 20 6 6 20 20 23 23 24 24 4 4 4 8 8 8 15 15 15 4 4 7 7 15 15 6 6 6 16 16 16 17 17 17 6 6 12 12 6 6 10 10 7 7 18 18 19 19 1 1 8 8 8 8 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 10 10 13 13 6 6 6 6 6 6 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 11 13 13 13 8 11 12 22 7 8 15 7 8 15 3 5 3 5 3 4 3 4 9 16 17 9 16 17 9 16 17 10 12 10 12 10 12 11 18 19 11 18 19 11 18 19 1 11 1 11 13 21 13 21 2 10 2 10 2 10 2 9 2 9 1 22 1 0.5996 -178.432 -0.2345 -179.5531 -89.8929 146.6369 27.9182 88.6079 -34.8623 -153.5809 -0.3681 179.8349 -178.8226 1.3803 -177.8985 1.8988 0.3997 -179.8031 -74.0877 164.9045 48.9333 48.8225 -72.1854 171.8435 169.616 48.6082 -67.363 102.8405 -76.5603 -22.2502 158.3489 -141.5902 39.009 -53.6733 -175.548 66.5917 66.6576 -55.2171 -173.0774 -175.5405 62.5848 -55.2755 179.7047 -1.3046 -0.821 178.1696 -179.905 -0.4898 0.653 -179.9317 -152.8602 28.9938 -28.9076 152.9464 85.3358 -92.8102 -1.0966 177.0338 180.0121 -1.8574 -0.1795 179.0602 -179.5948 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 200.17349999999993 AuxInfo=1/0/N:7,9,12,13,8,6,11,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24SO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s1s8;s2s9s10;s8;s1s12;s3s4s5;s6;s7;s7;s9;s9;s4;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082892 0.000000 6.777295 6.881454 0.000000 4.716836 4.901290 2.326126 0.000000 6.781628 6.894231 2.295693 2.298731 0.000000 4.009602 4.233697 2.899385 1.442499 3.672253 0.000000 4.501311 3.650410 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74103 1.22736 0.97753 1.00681 1.09903 0.81029 1.80143 1.79191 1.80477 0.20915 0.21097 0.20919 0.75499 0.62764 0.79000 0.48014 0.25334 0.75246 1.13247 0.85918 0.97390 0.85523 1.13651 1.28031 0.97479 0.26757 0.38354 0.33303 1.13243 0.85929 0.96888 0.83346 1.23002 1.08239 1.10282 0.38718 0.39894 0.27343 1.15909 0.83123 0.82108 0.68381 0.95397 1.22378 0.96398 0.10926 0.52777 0.13350 1.15906 0.83138 0.81975 0.71733 0.98456 1.22273 0.95515 0.23546 0.56998 0.16285 1.17425 0.81404 0.72896 0.62941 0.85492 0.91802 0.86724 0.03085 0.08842 0.08621 1.17426 0.81419 0.72366 0.63127 0.92104 0.86174 0.89586 0.20987 0.07718 0.12943 1.17434 0.81380 0.75575 0.37208 0.90284 0.91840 0.78955 -0.32652 -0.13097 0.16641 1.17422 0.81416 0.72659 0.62651 0.87910 0.91442 0.90691 0.11367 0.19952 0.18103 1.17422 0.81373 0.73196 0.79172 0.88251 0.92834 0.87049 0.04274 0.13354 0.30166 1.17453 0.81375 0.79286 0.28133 0.88351 0.91393 0.70605 0.06507 0.03235 0.13429 1.17434 0.81406 0.75256 0.50263 0.90791 0.92616 0.80618 0.09966 0.11330 0.21447 1.17434 0.81413 0.76248 0.62249 0.90416 0.92558 0.81673 0.09297 0.16543 0.27348 1.17445 0.81450 0.79544 0.09208 0.86855 0.78275 0.86946 0.14892 0.14687 0.04676 0.51300 0.19722 0.51601 0.26247 0.51472 0.23680 0.51180 0.23085 0.51323 0.24183 0.50020 0.20129 0.51501 0.21155 0.51003 0.20821 0.49895 0.20405 0.48883 0.17072 -1.4394 -2.5928 -2.6328 3.9657 -104.0048 -85.0801 -83.5558 -10.2802 16.8229 2.7730 -13.1246 5.8002 7.3244 -10.2802 16.8229 2.7730 -78.9228 -8.4377 -6.3336 -17.3486 -32.2124 -46.6331 -33.8403 9.0814 14.0161 5.6505 -2845.7704 -1015.0116 -306.1848 -13.4065 275.8729 -18.2266 -4.8326 60.0652 -9.2268 -680.3969 -496.1561 -251.6293 34.3754 4.2263 37.7593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:7,9,12,13,8,6,11,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24SO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s1s8;s2s9s10;s8;s1s12;s3s4s5;s6;s7;s7;s9;s9;s4;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.163569 0.000000 6.836845 6.941272 0.000000 4.876203 5.026570 2.336990 0.000000 7.058906 7.153581 2.333952 2.359321 0.000000 4.128312 4.311344 2.828082 1.480388 3.735179 0.000000 4.619152 3.723512 3.517080 2.532551 4.551096 1.553787 0.000000 2.667779 3.703401 4.182752 2.447964 4.741198 1.519659 2.523446 0.000000 4.239348 2.461203 4.757528 3.211321 5.203764 2.583552 1.545623 2.931775 0.000000 1.808473 2.408009 5.341789 3.405418 5.710900 2.541825 2.838971 1.400726 2.523469 0.000000 2.874363 1.267931 5.698930 3.820270 6.025222 3.043487 2.574960 2.553738 1.535965 1.467385 0.000000 2.657901 4.767549 4.771025 3.272595 5.251579 2.636215 3.881932 1.437506 4.359585 2.366213 3.777510 0.000000 1.789841 4.656785 6.138850 4.455991 6.445711 3.815525 4.826261 2.358283 4.965485 2.528310 3.973020 1.389141 0.000000 6.217694 6.330566 1.270458 1.396440 1.394191 2.494314 3.360865 3.690628 4.280598 4.760351 5.120737 4.320426 5.609735 0.000000 4.779593 5.246068 2.399284 2.069876 3.901715 1.105548 2.167532 2.168805 3.509206 3.370675 3.992696 2.850750 4.156967 2.540592 0.000000 4.701453 3.897681 4.098797 3.446006 5.481912 2.169919 1.107312 2.847502 2.178265 3.079540 2.874606 4.071873 4.927924 4.195009 2.400788 0.000000 5.692285 4.597699 3.069247 2.694398 4.214521 2.173374 1.103847 3.464122 2.192776 3.899055 3.525329 4.755267 5.812081 3.088650 2.529881 1.779926 0.000000 4.989243 2.607970 5.490486 4.208683 6.049311 3.544948 2.204640 3.940680 1.103854 3.395997 2.147823 5.359018 5.890895 5.140895 4.344590 2.507615 2.572498 0.000000 4.669570 2.928105 4.689572 2.973472 4.652514 2.891748 2.190902 3.335649 1.110095 3.026010 2.146852 4.703088 5.338077 3.988654 3.907140 3.098103 2.507674 1.772603 0.000000 4.619137 4.763717 3.252831 1.020603 2.556823 2.160852 3.069462 2.616526 3.273103 3.294399 3.673757 3.382211 4.351088 2.115868 2.959980 4.051687 3.343487 4.309300 2.790046 0.000000 3.711709 5.803745 4.444565 3.384963 5.017888 2.952266 4.380247 2.234411 5.113615 3.396309 4.746059 1.092694 2.190311 4.127333 2.817781 4.570439 5.094068 6.126311 5.400493 3.646373 0.000000 2.504101 5.589599 6.957460 5.380733 7.211873 4.819018 5.891047 3.412179 6.051056 3.589544 5.009652 2.233915 1.088986 6.449810 5.048341 5.949867 6.862173 6.965622 6.404900 5.253651 2.666998 0.000000 6.896162 7.005612 3.264092 2.598018 1.017447 4.075456 4.904670 4.845048 5.283094 5.666885 5.966267 5.321055 6.373815 2.137294 4.451855 5.911151 4.695190 6.163715 4.584451 2.376235 5.189436 7.111473 0.000000 8.026681 8.105542 2.533667 3.272728 1.016554 4.545970 5.297226 5.640002 6.055201 6.665955 6.965836 6.095564 7.333572 2.061476 4.540837 6.169205 4.817865 6.834224 5.522588 3.567110 5.747436 8.062416 1.754707 0.000000 1.0324785 0.3949984 0.3195495 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5422 LenP2D= 18373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.45D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1005.73421678474 -1005.60176497787 0.132451806865 -1005.98065715374 -0.378892175862 -1005.99406453176 -0.013407378025 -1006.10183910203 -0.107774570271 -1006.12527869466 -0.023439592630 -1006.12691091283 -0.001632218173 -1006.12720234012 -0.000291427285 -1006.12723725336 -0.000034913239 -1006.12723842247 -0.000001169115 -1006.12739171645 -0.000153293979 -1006.12739165419 0.000000062258 -1006.12739186122 -0.000000207026 -1006.12739202188 -0.000000160659 -1006.12739202835 -0.000000006473 -1006.12739202879 -0.000000000438 -1006.12739202890 -0.000000000109 -1006.12739202892 -0.000000000023 -1006.12739202891 0.000000000010 -1006.12739203 19 1.003276413002e+03 -4.342209852443e+03 1.344631225801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66322100e-01 -1.02009478e+00 -1.03582643e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.063982579 -0.003045171 -0.020167346 0.048929403 0.021719058 -0.015207767 -0.020023961 0.000980945 0.048126615 -0.008197120 -0.003757440 -0.013266954 -0.006559189 -0.000952736 -0.018431856 0.000968532 0.006104304 0.008849071 0.003728827 0.003990249 0.003713987 -0.005224775 -0.012158466 0.008051568 -0.002270914 -0.004556224 0.008614082 -0.020393146 0.027576229 0.005512756 -0.039964693 -0.003438900 0.007883823 -0.011422161 -0.001897924 0.002368478 -0.008963464 -0.025891056 0.004576186 0.014350990 -0.000563523 -0.033502584 -0.005146341 -0.002306216 0.003139798 0.001946016 -0.000200650 0.006086995 -0.006019076 -0.000823105 0.000824077 0.002640889 0.005443416 -0.002178777 -0.003383127 0.002270149 -0.007161555 0.005194192 -0.000532595 -0.001538178 -0.005312695 -0.003347385 0.002027518 0.002276492 -0.004330831 -0.000127476 0.000093296 -0.000803478 -0.003757538 -0.001230554 0.000521349 0.005565078 0.063982579 0.015346924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.14463074410 -1006.14468833112 -0.000057587025 -1006.14468845186 -0.000000120740 -1006.14468870553 -0.000000253665 -1006.14468897139 -0.000000265864 -1006.14468900218 -0.000000030785 -1006.14468900291 -0.000000000736 -1006.14468900310 -0.000000000183 -1006.14468900313 -0.000000000031 -1006.14468900309 0.000000000036 -1006.14468900 10 1.002241309087e+03 -4.305042073902e+03 1.326782278739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.135624 -18.755170 -18.728937 -14.030541 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57.410664 57.398323 57.386934 57.388620 57.388595 80.073506 80.075307 105.846371 105.842626 495.286828 1.002241309087D+03 PT906.600S 2017-05-29T20:31:34.000+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 S O O N N C C C C C C C C C H H H H H H H H H H 0.451955 -0.196539 -0.268847 -0.407462 -0.658262 -0.192333 -0.438496 0.564317 -0.536129 -0.670907 0.202312 -0.311268 -0.551797 0.260237 0.289778 0.221521 0.248485 0.257344 0.244945 0.298507 0.273435 0.281753 0.297003 0.340447 0.00000 -10.03251 -9.99621 -9.96139 -9.95297 -9.94927 -9.94336 -9.93098 -9.91312 -9.90925 -7.73664 -5.75836 -5.75362 -5.74859 -0.95863 -0.94913 -0.85850 -0.83252 -0.81942 -0.74735 -0.70110 -0.67935 -0.65566 -0.58322 -0.56532 -0.54658 -0.53181 -0.51563 -0.49642 -0.45796 -0.44528 -0.42603 -0.41770 -0.41012 -0.39669 -0.38344 -0.36976 -0.36306 -0.35635 -0.35096 -0.33509 -0.33201 -0.31873 -0.31161 -0.30539 -0.24778 -0.23342 -0.22981 -0.22078 -0.21280 -0.20484 -0.10778 -0.02958 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.13562 -18.75517 -18.72894 -14.03054 -14.02411 -10.03251 -9.99621 -9.96139 -9.95297 -9.94927 -9.94336 -9.93098 -9.91312 -9.90925 -7.73664 -5.75836 -5.75362 -5.74859 -0.95863 -0.94913 -0.85850 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22728 0.97866 1.00650 1.10160 0.84500 1.79890 1.79038 1.80530 0.20997 0.21152 0.20959 0.71606 0.60277 0.78893 0.50965 0.30255 0.80033 1.13255 0.85912 0.97727 0.87101 1.10893 1.28095 0.96989 0.27458 0.39935 0.34546 1.13251 0.85923 0.97078 0.85410 1.24296 1.08639 1.05554 0.42064 0.41541 0.26860 1.15914 0.83122 0.82098 0.69775 0.94491 1.21416 0.95820 0.11461 0.52526 0.15006 1.15908 0.83138 0.81940 0.72044 0.97942 1.21807 0.95586 0.23472 0.56472 0.16609 1.17432 0.81404 0.72714 0.65086 0.84771 0.90993 0.84656 0.02749 0.09640 0.08193 1.17429 0.81421 0.72285 0.64341 0.91566 0.85419 0.89303 0.19906 0.07587 0.13595 1.17439 0.81384 0.75570 0.40450 0.89625 0.91316 0.77615 -0.35349 -0.13013 0.18331 1.17425 0.81418 0.72505 0.64584 0.86805 0.91123 0.90305 0.10180 0.19988 0.17843 1.17440 0.81375 0.72805 0.83179 0.84685 0.90036 0.84605 0.03687 0.11787 0.29996 1.17461 0.81380 0.79109 0.33084 0.87529 0.89963 0.69298 0.05003 0.02677 0.15130 1.17437 0.81408 0.75312 0.51002 0.90830 0.91874 0.79742 0.08856 0.10068 0.22148 1.17446 0.81412 0.75919 0.65083 0.88454 0.90580 0.79523 0.08045 0.17573 0.28164 1.17452 0.81451 0.79487 0.12277 0.85478 0.77238 0.85931 0.13723 0.15753 0.04003 0.50710 0.20581 0.51153 0.26604 0.51103 0.24384 0.50782 0.23424 0.50664 0.25775 0.49549 0.20470 0.51009 0.22111 0.50697 0.22120 0.49386 0.20218 0.48739 0.16908 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 S O O N N C C C C C C C C C H H H H H H H H H H 0.353944 -0.219116 -0.306155 -0.416292 -0.649184 -0.176390 -0.428518 0.566307 -0.521762 -0.595942 0.193646 -0.286774 -0.521974 0.272071 0.287090 0.222424 0.245127 0.257945 0.235608 0.299813 0.268799 0.271833 0.303964 0.343536 0.00000 -8.77292511e-01 -1.02836910e+00 -1.12997575e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2299 -2.6139 -2.8721 4.4781 -103.1155 -84.9757 -84.0216 -10.4699 16.9517 2.8389 -12.4112 5.7286 6.6826 -10.4699 16.9517 2.8389 -110.1823 -9.5256 -11.0871 -21.2999 -35.6685 -49.4071 -38.0673 10.0766 12.1526 3.5464 -2920.1589 -1047.9419 -293.5041 -23.9425 252.9179 -30.6565 -7.9657 44.9160 -8.9695 -717.4551 -519.7783 -258.2677 36.5027 -1.5305 38.9519 0 -1006.144689 5.517E-9 1.41E-4 -9.2274265,4.259062,4.9683645,-7.7840931,12.6031614,2.1106846 C01 [X(C9H10N2O2S1)] -0.8772925 -1.0283691 -1.1299758 @ -0.000299352 -0.000020354 -0.000058422 -0.000088923 -0.000066117 0.000254981 0.000095624 -0.000028154 -0.000161717 0.000046076 0.000066709 0.000067340 -0.000003328 -0.000011436 -0.000084867 -0.000097468 0.000071406 -0.000225361 0.000000639 -0.000146817 0.000070251 -0.000123807 -0.000004148 -0.000037702 -0.000083169 0.000119157 0.000087271 0.000379317 -0.000199374 0.000280821 0.000175480 0.000143110 -0.000656240 -0.000114523 -0.000071317 0.000086097 0.000268453 0.000180116 -0.000008487 -0.000098893 0.000011721 0.000385788 -0.000015580 -0.000022393 0.000057550 0.000033282 0.000035082 0.000037775 -0.000047498 0.000011326 -0.000014861 -0.000002421 0.000037499 0.000059863 0.000064027 -0.000034852 0.000004507 0.000025221 -0.000023435 -0.000048954 -0.000030587 -0.000006777 0.000005985 -0.000019155 -0.000045090 0.000003728 -0.000026532 -0.000001458 -0.000039856 -0.000036882 0.000005596 -0.000065489 200.17349999999993 AuxInfo=1/0/N:7,9,12,13,8,6,11,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24SO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s1s8;s2s9s10;s8;s1s12;s3s4s5;s6;s7;s7;s9;s9;s4;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000065473 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.17349999999993 0 1 AuxInfo=1/0/N:7,9,12,13,8,6,11,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24SO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s1s8;s2s9s10;s8;s1s12;s3s4s5;s6;s7;s7;s9;s9;s4;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2192.inp" -scrdir="/scratch/" chk=000065473-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 000065473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000643 0.000148 0.018309 0.005011 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.556022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.8737805573 168 388 168 55 55 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 24 24 24 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 0 200.17349999999993 AuxInfo=1/0/N:7,9,12,13,8,6,11,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24SO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s1s8;s2s9s10;s8;s1s12;s3s4s5;s6;s7;s7;s9;s9;s4;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.163569 0.000000 6.836845 6.941271 0.000000 4.876204 5.026570 2.336990 0.000000 7.058907 7.153582 2.333952 2.359321 0.000000 4.128312 4.311344 2.828082 1.480389 3.735179 0.000000 4.619152 3.723512 3.517079 2.532551 4.551095 1.553787 0.000000 2.667779 3.703401 4.182752 2.447965 4.741198 1.519659 2.523446 0.000000 4.239349 2.461203 4.757527 3.211321 5.203765 2.583552 1.545623 2.931775 0.000000 1.808473 2.408009 5.341789 3.405419 5.710901 2.541825 2.838972 1.400725 2.523470 0.000000 2.874363 1.267931 5.698930 3.820271 6.025222 3.043487 2.574961 2.553737 1.535966 1.467385 0.000000 2.657901 4.767548 4.771025 3.272595 5.251579 2.636214 3.881932 1.437506 4.359585 2.366212 3.777509 0.000000 1.789841 4.656785 6.138850 4.455991 6.445712 3.815525 4.826261 2.358283 4.965485 2.528309 3.973020 1.389141 0.000000 6.217695 6.330567 1.270457 1.396440 1.394192 2.494314 3.360865 3.690629 4.280598 4.760352 5.120737 4.320426 5.609736 0.000000 4.779594 5.246069 2.399283 2.069876 3.901715 1.105548 2.167532 2.168806 3.509206 3.370675 3.992696 2.850750 4.156968 2.540591 0.000000 4.701453 3.897681 4.098797 3.446006 5.481912 2.169919 1.107312 2.847501 2.178265 3.079540 2.874606 4.071872 4.927924 4.195009 2.400788 0.000000 5.692285 4.597699 3.069247 2.694398 4.214521 2.173374 1.103846 3.464122 2.192775 3.899055 3.525329 4.755267 5.812082 3.088651 2.529881 1.779926 0.000000 4.989243 2.607970 5.490486 4.208683 6.049311 3.544949 2.204640 3.940679 1.103853 3.395997 2.147823 5.359018 5.890895 5.140896 4.344590 2.507615 2.572498 0.000000 4.669571 2.928105 4.689572 2.973472 4.652515 2.891749 2.190902 3.335648 1.110095 3.026010 2.146852 4.703088 5.338077 3.988654 3.907140 3.098104 2.507674 1.772603 0.000000 4.619138 4.763717 3.252830 1.020603 2.556823 2.160852 3.069461 2.616526 3.273102 3.294400 3.673757 3.382210 4.351088 2.115868 2.959979 4.051686 3.343486 4.309300 2.790045 0.000000 3.711709 5.803745 4.444565 3.384964 5.017889 2.952266 4.380247 2.234412 5.113616 3.396309 4.746059 1.092695 2.190311 4.127333 2.817781 4.570439 5.094068 6.126311 5.400493 3.646374 0.000000 2.504100 5.589599 6.957460 5.380733 7.211873 4.819017 5.891047 3.412178 6.051055 3.589543 5.009651 2.233915 1.088986 6.449810 5.048341 5.949866 6.862172 6.965622 6.404900 5.253651 2.666998 0.000000 6.896163 7.005612 3.264093 2.598018 1.017447 4.075456 4.904670 4.845048 5.283094 5.666885 5.966267 5.321055 6.373815 2.137294 4.451854 5.911151 4.695190 6.163715 4.584451 2.376235 5.189436 7.111473 0.000000 8.026681 8.105542 2.533667 3.272727 1.016553 4.545969 5.297225 5.640002 6.055200 6.665955 6.965836 6.095564 7.333572 2.061476 4.540836 6.169204 4.817865 6.834224 5.522588 3.567109 5.747435 8.062416 1.754707 0.000000 C9H10N2O2S 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 0 200.17349999999993 AuxInfo=1/0/N:7,9,12,13,8,6,11,10,14,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.1,13.1/rA:24SO1O1NNCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s1s8;s2s9s10;s8;s1s12;s3s4s5;s6;s7;s7;s9;s9;s4;s12;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0324786 0.3949984 0.3195495 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= 5886 NPrTT= 29726 LenC2= 5422 LenP2D= 18373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.45D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1005.75679262582 -1005.34773824317 0.409054382651 -1005.87955556368 -0.531817320514 -1006.05208382541 -0.172528261731 -1006.10933862679 -0.057254801374 -1006.14156700611 -0.032228379318 -1006.14388782660 -0.002320820494 -1006.14448051858 -0.000592691983 -1006.14455082154 -0.000070302956 -1006.14455445800 -0.000003636465 -1006.14467053394 -0.000116075934 -1006.14467027217 0.000000261770 -1006.14467068837 -0.000000416204 -1006.14467077838 -0.000000090011 -1006.14467080780 -0.000000029413 -1006.14467081035 -0.000000002558 -1006.14467081053 -0.000000000172 -1006.14467081055 -0.000000000019 -1006.14467081057 -0.000000000021 -1006.14467081 19 1.002241418769e+03 -4.305042272513e+03 1.326782402376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190864. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 3.41D+02 1.50D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 1.19D+02 2.43D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 6.98D-01 6.68D-02. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 8.88D-04 2.99D-03. 58 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 1.47D-07 3.82D-05. 9 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 8.79D-12 4.40D-07. 3 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 2.11D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.944 -1.303 138.939 -9.288 4.248 88.604 314.498 -31.236 290.390 -48.597 24.058 168.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1118.400S 2017-05-29T20:36:31.000+02:00 -88.13562 -18.75517 -18.72893 -14.03056 -14.02411 -10.03252 -9.99621 -9.96139 -9.95296 -9.94926 -9.94336 -9.93097 -9.91312 -9.90925 -7.73663 -5.75835 -5.75362 -5.74858 -0.95863 -0.94913 -0.85850 -0.83252 -0.81942 -0.74734 -0.70109 -0.67935 -0.65566 -0.58322 -0.56532 -0.54658 -0.53181 -0.51563 -0.49642 -0.45796 -0.44528 -0.42603 -0.41770 -0.41012 -0.39669 -0.38344 -0.36976 -0.36306 -0.35634 -0.35096 -0.33509 -0.33201 -0.31873 -0.31161 -0.30539 -0.24778 -0.23342 -0.22981 -0.22078 -0.21280 -0.20484 -0.10778 -0.02958 -0.01162 0.00500 0.01709 0.03243 0.03812 0.07591 0.09728 0.09820 0.10308 0.11011 0.11626 0.13141 0.14705 0.15485 0.16405 0.16947 0.17239 0.18971 0.19593 0.21055 0.22128 0.23691 0.25464 0.25880 0.26767 0.27412 0.28174 0.28716 0.29875 0.30234 0.31771 0.32655 0.33936 0.34603 0.34761 0.36475 0.36988 0.37959 0.38857 0.40476 0.41234 0.42309 0.43107 0.43866 0.44851 0.46049 0.47651 0.48532 0.50087 0.50891 0.51850 0.53383 0.54099 0.57049 0.57539 0.58927 0.60606 0.62843 0.64966 0.66286 0.69229 0.71773 0.75989 0.76806 0.78722 0.79658 0.80088 0.82249 0.83566 0.85957 0.87080 0.89686 0.91172 0.91602 0.95201 0.96999 0.98487 1.03162 1.05350 1.05668 1.09432 1.11438 1.13555 1.16537 1.17513 1.18285 1.27123 1.33643 1.35223 1.39452 1.48312 1.67989 1.70652 5.07402 5.10886 5.21332 7.42538 22.31884 22.37663 22.46972 22.55617 22.57984 22.63583 22.65897 22.67211 22.73669 31.43896 31.48010 41.54957 41.55709 191.68630 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 S O O N N C C C C C C C C C H H H H H H H H H H 0.353886 -0.219114 -0.306163 -0.416336 -0.649194 -0.176350 -0.428533 0.566378 -0.521756 -0.595892 0.193670 -0.286791 -0.521973 0.272079 0.287093 0.222412 0.245127 0.257945 0.235600 0.299826 0.268775 0.271819 0.303967 0.343527 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 S O O N N C C C C C C C C C 0.353886 -0.219114 -0.306163 -0.116510 -0.001700 0.110743 0.039005 0.566378 -0.028211 -0.595892 0.193670 -0.018016 -0.250154 0.272079 0.00000 8.33529320e-01 -1.11951770e+00 1.07523801e+00 1.65943963e+02 -1.30271005e+00 1.38939104e+02 -9.28789871e+00 4.24827377e+00 8.86041934e+01 -10.9418 -3.0570 -0.0027 -0.0011 0.0010 1.2943 22.6363 46.9862 67.9596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3302 46.9719 67.9551 111.4281 148.2075 183.5852 192.4262 238.7248 254.9642 297.2140 338.3548 411.6646 432.1483 456.2248 467.8818 485.0077 511.2304 530.8924 555.6464 575.1582 642.7535 647.8977 690.3478 696.3252 718.6961 759.8585 780.1111 831.1247 885.7307 903.0910 932.0922 981.5395 1003.2328 1009.1749 1044.8551 1081.2650 1103.2286 1118.2883 1163.5960 1189.3620 1210.3792 1267.4419 1282.0434 1303.5187 1313.8512 1345.7828 1365.0207 1394.6310 1436.8004 1457.4109 1465.2118 1477.4100 1533.8405 1583.8203 1599.7804 1644.3519 2976.6781 3003.0721 3029.8870 3068.4189 3074.4887 3176.3587 3233.3196 3542.9118 3554.8780 3700.9742 6.7210 5.6804 5.0353 5.3569 4.3790 2.8277 8.6004 9.1256 1.1147 5.3976 3.0502 3.5215 5.4088 3.9971 1.2626 3.0839 1.1554 4.9443 4.8018 3.2119 4.8555 5.0913 3.8377 3.7778 8.6609 1.5142 3.1388 3.0125 3.1026 1.3672 2.6406 3.2679 3.0294 2.1738 2.2609 1.6801 1.5153 2.2360 1.3472 1.4454 1.6501 1.6583 3.2797 1.3429 1.5876 1.7325 1.3857 3.8411 1.1317 4.6560 1.1373 2.4302 7.1993 10.5177 1.4398 3.0120 1.0666 1.0637 1.0837 1.0931 1.1010 1.0926 1.0992 1.0495 1.0738 1.1041 0.0020 0.0074 0.0137 0.0392 0.0567 0.0562 0.1876 0.3064 0.0427 0.2809 0.2057 0.3516 0.5951 0.4902 0.1628 0.4274 0.1779 0.8210 0.8735 0.6260 1.1819 1.2592 1.0776 1.0792 2.6358 0.5151 1.1255 1.2261 1.4341 0.6570 1.3517 1.8549 1.7964 1.3044 1.4543 1.1573 1.0866 1.6475 1.0747 1.2047 1.4243 1.5696 3.1761 1.3444 1.6146 1.8488 1.5213 4.4018 1.3765 5.8268 1.4385 3.1254 9.9793 15.5447 2.1711 4.7983 5.5684 5.6522 5.8614 6.0638 6.1316 6.4950 6.7706 7.7619 7.9952 8.9106 8.9714 8.5695 7.7020 2.7576 1.0621 4.9076 11.1144 4.1048 4.5892 0.8121 2.7364 1.7785 6.8145 4.0416 382.3848 10.7126 3.0389 6.3170 19.8859 7.3998 5.0000 9.7295 12.9335 7.6405 16.0172 46.6119 3.5153 44.2421 10.7170 6.1735 20.5128 12.9314 2.1700 2.9149 9.2019 4.1197 8.6985 8.5857 9.5854 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