Gaussian 09 GINC-KIMIK2024 CBGUSER 000230271 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 301.3639999999999 0 1 AuxInfo=1/0/N:10,8,15,13,14,12,11,9,5,3,4,2,1,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClClNNCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s6;s7s8;s1s9;s2s9;s3s12;s4s11;s5s13s14;s8;s8;s6;s10;s10;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18110.inp" -scrdir="/scratch/" chk=000230271.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 3 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 11 12 13 14 15 8 9 18 10 21 22 10 16 17 11 12 19 20 14 13 15 15 1.7136 1.7117 1.7083 1.7067 1.7011 1.4814 1.377 1.0212 1.4794 1.0153 1.0153 1.5504 1.1147 1.1148 1.4356 1.4233 1.1149 1.1149 1.391 1.399 1.3977 1.4015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 21 6 6 6 10 10 16 6 6 11 7 7 7 8 8 19 1 1 9 2 2 9 3 3 12 4 4 11 5 5 13 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 18 18 21 22 22 10 16 17 16 17 17 11 12 12 8 19 20 19 20 20 9 14 14 9 13 13 12 15 15 11 15 15 13 14 14 126.612 114.8383 118.5488 111.4193 111.4181 107.6555 109.5034 110.0939 110.0614 109.4209 109.4243 108.316 117.9241 125.9695 116.1064 113.4801 108.0066 108.0065 110.4143 110.4133 106.2195 120.2853 117.7933 121.9214 122.5982 116.2258 121.176 119.3849 119.1097 121.5054 119.744 119.5236 120.7323 120.791 120.6505 118.5585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 18 18 18 8 8 18 18 21 21 21 22 22 22 6 6 6 16 16 16 17 17 17 6 6 12 12 6 6 11 11 1 1 9 9 2 2 9 9 3 3 12 12 4 4 11 11 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 10 16 17 10 16 17 11 12 11 12 8 19 20 8 19 20 7 19 20 7 19 20 7 19 20 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 5 14 5 14 5 13 5 13 179.4612 59.1181 -60.2117 -0.1835 -120.5267 120.1436 -179.5219 0.5442 0.111 -179.8228 60.1072 -177.1355 -62.6486 -60.1472 62.6101 177.0969 179.9717 58.5525 -58.6101 -59.2756 179.3053 62.1426 59.2567 -62.1625 -179.3251 0.0275 -179.9794 179.9679 -0.0391 0.0514 179.9885 -179.8835 0.0536 0.003 179.9913 -179.9903 -0.0019 -0.0734 179.9127 179.9856 -0.0283 -0.0212 179.9713 179.9926 -0.0148 0.0105 -179.982 -179.9778 0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 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 22 22 22 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= 7750 NPrTT= 36377 LenC2= 6410 LenP2D= 19423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00615 0.00642 0.00829 0.01176 0.01735 0.01849 0.01906 0.01950 0.01998 0.02049 0.02092 0.02111 0.02115 0.02150 0.03864 0.04462 0.05324 0.05514 0.08681 0.09543 0.12382 0.13017 0.15819 0.15917 0.16000 0.20477 0.22030 0.22071 0.22774 0.24984 0.25000 0.25000 0.25026 0.25137 0.25212 0.26556 0.27432 0.31702 0.32090 0.32102 0.32154 0.32427 0.33408 0.34433 0.34579 0.34995 0.35299 0.35609 0.38784 0.42812 0.43348 0.43613 0.44213 0.45101 0.45535 0.47221 0.49151 0.58978 0.81177 RFO step: Lambda=-6.82572953D-07. 1 2 3 0.00156929 0.00000291 0.00000000 0.00000517 0.00000458 0.00000458 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44539 3.43702 3.40517 3.40182 3.40077 2.79041 2.61423 1.93540 2.76460 1.93048 1.93044 2.94457 2.08975 2.08958 2.72267 2.70875 2.09397 2.09406 2.65186 2.67164 2.66996 2.67294 2.30292 1.99863 1.98161 2.02669 2.02690 1.98222 1.89768 1.94057 1.94062 1.90252 1.90279 1.87905 2.06026 2.21769 2.00524 1.99657 1.89669 1.89674 1.90316 1.90329 1.86280 2.05022 2.07826 2.15470 2.10610 2.04939 2.12770 2.09152 2.07451 2.11715 2.09835 2.08993 2.09490 2.11210 2.10439 2.06669 3.13238 1.03772 -1.05579 -0.00045 -2.09510 2.09457 -3.12942 0.01341 0.00348 -3.13689 1.19925 -2.95285 -0.93205 -1.19970 0.93138 2.95219 -3.13944 1.01620 -1.01172 -1.02132 3.13432 1.10640 1.02541 -1.10214 -3.13006 -0.00029 3.14138 3.14022 -0.00129 0.00308 -3.14087 -3.13731 0.00192 -0.00003 3.14141 3.14148 -0.00026 -0.00244 3.13827 3.14144 -0.00104 -0.00121 3.14010 3.14126 -0.00061 0.00081 -3.14050 -3.14063 0.00124 -0.00006 -0.00003 0.00013 0.00013 0.00013 0.00003 0.00018 0.00001 -0.00028 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00007 0.00020 -0.00006 0.00007 0.00015 -0.00009 -0.00006 0.00002 0.00001 0.00000 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00017 0.00002 0.00015 -0.00005 -0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00004 0.00004 -0.00008 0.00004 0.00008 -0.00012 0.00007 -0.00008 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00040 0.00035 0.00011 0.00010 0.00011 -0.00002 -0.00003 0.00002 -0.00107 -0.00048 -0.00048 0.00030 -0.00011 -0.00015 -0.00003 0.00003 0.00000 0.00003 0.00018 0.00024 0.00008 0.00005 0.00040 -0.00005 -0.00035 0.00138 0.00139 0.00150 -0.00023 0.00009 0.00006 0.00000 0.00001 0.00006 -0.00013 0.00014 -0.00001 0.00001 0.00028 0.00027 -0.00021 -0.00022 -0.00014 -0.00017 0.00007 0.00010 -0.00007 0.00009 -0.00002 0.00024 -0.00022 -0.00002 0.00020 -0.00012 -0.00009 -0.00001 -0.00002 0.00004 -0.00015 -0.00007 -0.00025 0.00017 0.00025 0.00007 0.00023 0.00024 -0.00009 -0.00007 0.00288 0.00283 0.00296 -0.00306 -0.00311 -0.00298 -0.00025 -0.00046 -0.00006 -0.00027 -0.00048 -0.00008 -0.00020 -0.00041 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00006 0.00003 0.00007 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 0.00004 -0.00045 -0.00041 0.00024 0.00023 0.00023 0.00010 0.00037 0.00001 -0.00026 0.00015 0.00016 -0.00002 0.00008 0.00007 -0.00002 -0.00016 0.00009 0.00005 -0.00004 0.00015 -0.00017 0.00015 0.00022 -0.00042 0.00019 0.00033 0.00028 0.00016 -0.00014 0.00002 0.00006 0.00001 -0.00006 0.00011 -0.00023 -0.00035 0.00058 -0.00024 -0.00016 -0.00013 0.00019 0.00028 0.00007 0.00052 -0.00007 -0.00045 0.00016 0.00020 -0.00037 -0.00006 0.00000 0.00005 -0.00024 0.00012 0.00012 -0.00020 0.00014 0.00006 -0.00100 -0.00094 -0.00113 -0.00003 0.00003 -0.00015 0.00122 0.00066 0.00025 -0.00032 0.00063 0.00059 0.00052 -0.00041 -0.00044 -0.00051 -0.00008 0.00015 -0.00020 -0.00013 0.00010 -0.00025 -0.00003 0.00020 -0.00015 -0.00012 -0.00042 0.00038 0.00008 0.00015 0.00055 -0.00040 0.00000 -0.00001 -0.00042 0.00030 -0.00012 -0.00003 0.00036 -0.00042 -0.00003 0.00004 0.00038 -0.00034 0.00000 0.00000 -0.00034 0.00041 0.00008 -0.00005 -0.00006 0.00035 0.00033 0.00034 0.00008 0.00034 0.00003 -0.00133 -0.00033 -0.00032 0.00029 -0.00003 -0.00008 -0.00005 -0.00013 0.00009 0.00008 0.00014 0.00039 -0.00008 0.00020 0.00062 -0.00047 -0.00016 0.00169 0.00165 0.00163 -0.00036 0.00012 0.00012 0.00002 -0.00005 0.00016 -0.00036 -0.00021 0.00057 -0.00023 0.00012 0.00015 -0.00002 0.00006 -0.00006 0.00035 0.00000 -0.00035 0.00009 0.00030 -0.00038 0.00018 -0.00022 0.00004 -0.00003 0.00000 0.00003 -0.00022 0.00012 0.00010 -0.00116 -0.00102 -0.00138 0.00014 0.00028 -0.00008 0.00145 0.00090 0.00016 -0.00039 0.00351 0.00342 0.00349 -0.00347 -0.00356 -0.00349 -0.00034 -0.00031 -0.00026 -0.00041 -0.00038 -0.00033 -0.00023 -0.00021 -0.00016 -0.00014 -0.00043 0.00035 0.00005 0.00017 0.00060 -0.00037 0.00006 0.00000 -0.00044 0.00030 -0.00014 -0.00006 0.00033 -0.00048 -0.00009 0.00004 0.00038 -0.00034 0.00000 0.00001 -0.00033 0.00045 0.00011 3.44534 3.43696 3.40552 3.40215 3.40111 2.79049 2.61456 1.93543 2.76327 1.93015 1.93012 2.94485 2.08972 2.08950 2.72261 2.70862 2.09406 2.09414 2.65200 2.67203 2.66987 2.67315 2.30354 1.99816 1.98145 2.02838 2.02855 1.98384 1.89732 1.94069 1.94074 1.90253 1.90273 1.87921 2.05990 2.21748 2.00581 1.99634 1.89680 1.89689 1.90314 1.90335 1.86273 2.05057 2.07827 2.15434 2.10619 2.04969 2.12731 2.09171 2.07429 2.11718 2.09832 2.08993 2.09494 2.11188 2.10452 2.06678 3.13122 1.03671 -1.05717 -0.00031 -2.09482 2.09449 -3.12796 0.01431 0.00364 -3.13728 1.20276 -2.94943 -0.92856 -1.20317 0.92782 2.94870 -3.13977 1.01589 -1.01198 -1.02172 3.13394 1.10607 1.02518 -1.10235 -3.13022 -0.00043 3.14095 3.14057 -0.00124 0.00325 -3.14027 -3.13768 0.00198 -0.00004 3.14097 -3.14141 -0.00040 -0.00250 3.13860 3.14096 -0.00113 -0.00117 3.14049 3.14092 -0.00061 0.00083 -3.14083 -3.14018 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000060 0.005930 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.076014e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 11 12 13 14 15 8 9 18 10 21 22 10 16 17 11 12 19 20 14 13 15 15 1.8232 1.8188 1.8019 1.8002 1.7996 1.4766 1.3834 1.0242 1.463 1.0216 1.0215 1.5582 1.1058 1.1058 1.4408 1.4334 1.1081 1.1081 1.4033 1.4138 1.4129 1.4145 -DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 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 8 8 9 10 10 21 6 6 6 10 10 16 6 6 11 7 7 7 8 8 19 1 1 9 2 2 9 3 3 12 4 4 11 5 5 13 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 18 18 21 22 22 10 16 17 16 17 17 11 12 12 8 19 20 19 20 20 9 14 14 9 13 13 12 15 15 11 15 15 13 14 14 131.9476 114.5128 113.538 116.1206 116.1331 113.5727 108.7293 111.1866 111.1892 109.0061 109.0216 107.6614 118.044 127.0644 114.8916 114.395 108.6722 108.6754 109.043 109.0505 106.7304 117.4691 119.0758 123.4551 120.6705 117.4213 121.9081 119.8355 118.8609 121.3035 120.2268 119.7442 120.0291 121.0146 120.5729 118.4125 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 9 18 18 18 8 8 18 18 21 21 21 22 22 22 6 6 6 16 16 16 17 17 17 6 6 12 12 6 6 11 11 1 1 9 9 2 2 9 9 3 3 12 12 4 4 11 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 10 16 17 10 16 17 11 12 11 12 8 19 20 8 19 20 7 19 20 7 19 20 7 19 20 1 14 1 14 2 13 2 13 4 15 4 15 3 15 3 15 5 14 5 14 5 13 5 179.4721 59.4572 -60.4923 -0.0257 -120.0406 120.0099 -179.3023 0.7682 0.1992 -179.7303 68.7119 -169.186 -53.4023 -68.7378 53.3643 169.148 -179.8766 58.224 -57.9674 -58.5172 179.5833 63.392 58.7515 -63.1479 -179.3392 -0.0166 179.988 179.9214 -0.074 0.1766 -179.9586 -179.7548 0.1099 -0.0019 179.9897 -180.0065 -0.0149 -0.1399 179.8094 179.9912 -0.0596 -0.0693 179.9147 179.9809 -0.0351 0.0466 -179.9374 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301.3639999999999 AuxInfo=1/0/N:10,8,15,13,14,12,11,9,5,3,4,2,1,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClClNNCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s6;s7s8;s1s9;s2s9;s3s12;s4s11;s5s13s14;s8;s8;s6;s10;s10;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.626381 0.000000 6.414260 3.148286 0.000000 3.195799 6.437890 5.551227 0.000000 5.571930 5.550432 3.210110 3.222946 0.000000 2.958885 3.227975 5.310254 5.194327 6.084560 0.000000 6.206292 5.236814 8.251993 8.933651 9.752485 3.795878 0.000000 4.365681 3.076933 5.844645 6.644638 7.216304 1.476623 2.539940 0.000000 2.797022 2.832384 4.140043 4.151795 4.705126 1.383388 5.099499 2.612494 0.000000 4.743524 4.616206 7.386251 7.509368 8.536448 2.466981 1.462964 1.558197 3.833092 0.000000 1.823220 4.129286 4.591077 2.784481 4.103076 2.421517 6.199533 3.860724 1.440773 4.811457 0.000000 4.103419 1.818792 2.789370 4.620795 4.125271 2.521652 5.756223 3.234725 1.433408 4.712811 2.422602 0.000000 4.612335 2.770401 1.801941 4.092839 2.802684 3.794138 7.169333 4.643152 2.489108 6.097735 2.789139 1.413769 0.000000 2.789285 4.637807 4.086670 1.800165 2.797988 3.731963 7.527622 5.100740 2.504856 6.172591 1.403304 2.820689 2.428731 0.000000 4.113941 4.107880 2.775064 2.787085 1.799610 4.285385 7.965845 5.435309 2.905517 6.737271 2.440620 2.463869 1.412880 1.414461 0.000000 4.974310 2.811413 5.678297 7.027776 7.314370 2.140938 2.788680 1.105848 2.981478 2.184770 4.292129 3.295736 4.666056 5.418517 5.587121 0.000000 4.982708 2.801776 5.682792 7.039714 7.325595 2.140902 2.790629 1.105759 2.987034 2.184905 4.301123 3.299364 4.672938 5.429091 5.597077 1.785379 0.000000 2.331338 4.248776 6.145298 5.076585 6.502152 1.024171 3.918611 2.117605 2.023445 2.462676 2.492081 3.375491 4.510422 3.894686 4.737147 2.861665 2.861468 0.000000 4.508843 5.144663 7.749373 7.392621 8.658958 2.690853 2.099070 2.186898 4.022657 1.108079 4.813008 5.037810 6.366311 6.187372 6.874397 3.094906 2.529778 2.430067 0.000000 4.495876 5.150317 7.745561 7.378205 8.647587 2.688918 2.099147 2.187031 4.016676 1.108127 4.802275 5.034473 6.360083 6.175567 6.864416 2.531375 3.095067 2.427032 1.778406 0.000000 6.718853 5.300426 8.351663 9.346874 10.008982 4.220865 1.021563 2.905962 5.449008 2.121276 6.605844 5.979756 7.378587 7.892637 8.246108 2.750237 3.260435 4.438896 2.996045 2.436596 0.000000 6.727322 5.295753 8.355620 9.358066 10.018854 4.222370 1.021544 2.906302 5.453624 2.121398 6.613638 5.982946 7.384234 7.901844 8.254511 3.257972 2.752711 4.440670 2.436475 2.996147 1.709332 0.000000 0.4290851 0.2357449 0.1525820 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= 191 191 191 191 191 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 7750 NPrTT= 36377 LenC2= 6313 LenP2D= 19097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.98D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 191 191 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2717.62030863349 -2717.65471361523 -0.034404981737 -2717.76996585601 -0.115252240779 -2717.78944979631 -0.019483940295 -2717.80746623075 -0.018016434447 -2717.80946425172 -0.001998020965 -2717.80972140018 -0.000257148465 -2717.80972597986 -0.000004579679 -2717.80972721541 -0.000001235550 -2717.80980532314 -0.000078107725 -2717.80980571101 -0.000000387873 -2717.80980539661 0.000000314396 -2717.80980579423 -0.000000397614 -2717.80980579828 -0.000000004053 -2717.80980579852 -0.000000000240 -2717.80980579850 0.000000000025 -2717.80980579856 -0.000000000062 -2717.80980579852 0.000000000034 -2717.80980580 18 2.710536235092e+03 -9.672558435796e+03 2.627002813415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16158560e+00 -7.24940798e-02 3.53769963e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022642999 0.046295226 -0.000852796 -0.033196822 -0.043167476 0.002105830 0.017879465 -0.046325949 0.000959779 0.035149800 0.036043614 -0.002081592 0.051533919 -0.010959460 -0.001048523 -0.013567617 -0.008586607 0.000763098 0.007022433 0.006105426 -0.000457550 -0.001598586 0.004245703 -0.000197727 0.005329128 0.010369825 -0.000554117 -0.003951718 0.006769690 -0.000024939 0.003179015 -0.040746563 0.001221965 0.016653627 0.033759898 -0.001441967 -0.006304337 0.030180645 -0.000740904 -0.017835901 -0.024942709 0.001253887 -0.032621463 0.007996277 0.000634494 -0.003033260 0.003122492 -0.005126184 -0.002744640 0.003402239 0.005169810 0.005178658 0.001064605 -0.000170925 0.001465426 -0.003222566 0.002969500 0.001227693 -0.003434354 -0.002867998 -0.003111338 -0.003591068 0.012971091 -0.004010482 -0.004378889 -0.012484233 0.051533919 0.017679425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2717.83792981740 -2717.83798696173 -0.000057144337 -2717.83798484691 0.000002114819 -2717.83798903475 -0.000004187837 -2717.83798907909 -0.000000044342 -2717.83842211625 -0.000433037161 -2717.83842253258 -0.000000416328 -2717.83842240956 0.000000123024 -2717.83842256398 -0.000000154424 -2717.83842257506 -0.000000011077 -2717.83842257586 -0.000000000802 -2717.83842257589 -0.000000000029 -2717.83842257586 0.000000000028 -2717.83842257589 -0.000000000025 -2717.83842258 14 2.709382439320e+03 -9.584639198338e+03 2.583792089234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.737843 -100.727388 -100.727032 -100.725170 -100.722610 -14.043929 -13.990323 -10.004705 -10.003011 -10.001934 -9.996584 -9.996525 -9.993510 -9.947448 -9.945952 -9.216730 -9.206270 -9.206170 -9.204091 -9.201441 -7.042634 -7.032842 -7.032478 -7.030637 -7.028627 -7.028360 -7.028063 -7.018118 -7.017914 -7.017469 -7.017226 -7.015986 -7.015021 -7.013149 -7.012504 -0.899673 -0.860759 -0.834450 -0.819642 -0.807469 -0.794223 -0.778777 -0.761410 -0.705000 -0.674485 -0.655002 -0.590634 -0.577463 -0.559871 -0.511905 -0.493661 -0.476566 -0.458572 -0.433331 -0.427038 -0.424450 -0.417903 -0.403411 -0.403115 -0.390401 -0.374049 -0.361686 -0.353562 -0.350702 -0.326772 -0.311185 -0.308286 -0.303436 -0.300153 -0.296097 -0.294847 -0.279185 -0.262012 -0.261102 -0.233184 -0.196313 -0.193716 -0.098216 -0.073711 -0.058322 -0.045535 -0.029441 0.006582 0.021335 0.035935 0.064593 0.070122 0.099049 0.108638 0.113775 0.120388 0.147744 0.167608 0.184543 0.186924 0.203156 0.209434 0.219076 0.231178 0.233402 0.256278 0.268251 0.271914 0.281893 0.315180 0.322876 0.325196 0.334495 0.344006 0.347627 0.352938 0.356193 0.366071 0.371871 0.387221 0.394132 0.412022 0.422590 0.436777 0.460666 0.474151 0.476330 0.497698 0.507722 0.521492 0.528496 0.538598 0.571148 0.583420 0.596354 0.628205 0.634836 0.645622 0.650558 0.660610 0.667761 0.676483 0.689317 0.703289 0.709361 0.724111 0.734562 0.742548 0.778264 0.805600 0.819772 0.852271 0.854615 0.893016 0.925672 0.928926 0.945010 0.953706 0.961273 0.979145 1.002242 1.014619 1.063938 1.065137 1.106724 1.121718 1.135023 1.136806 1.176999 1.215563 1.258699 1.310855 1.405494 1.479792 5.819627 5.822019 5.841409 5.851609 5.855726 5.861004 5.877815 5.878021 5.889409 5.891399 5.898120 5.909911 5.914092 5.967787 6.019679 8.630956 8.800286 8.863268 8.926170 8.959734 22.184893 22.493892 22.520265 22.532388 22.599759 22.623269 22.639681 22.757066 31.444224 31.509095 217.509095 217.705960 217.774356 217.848077 217.876003 137.016830 137.016825 137.016761 137.016814 137.016847 22.046217 22.050015 15.956728 15.955572 15.955792 15.955718 15.955604 15.955531 15.958557 15.959463 21.398344 21.398308 21.397999 21.398252 21.398387 20.479258 20.478238 20.478366 20.478219 20.497164 20.498352 20.478281 20.498016 20.497756 20.497553 20.498603 20.497913 20.498560 20.498240 20.498549 1.813193 1.972938 2.397421 1.913708 2.489127 2.902992 3.057564 2.454181 1.990139 2.498068 1.979659 1.559642 1.918826 1.873625 1.595745 1.505861 1.099298 2.086698 1.625981 2.201548 1.109508 2.171750 1.147928 1.677662 2.116658 2.181507 1.300749 1.616969 1.441236 1.347945 2.297796 2.254517 2.243589 2.078200 2.406901 2.303675 2.554601 2.722999 2.065911 2.009757 1.811666 1.695849 2.766547 1.802657 1.821514 2.752294 2.919828 3.105330 2.926184 1.383206 2.089504 1.379586 1.127090 1.455138 1.188130 1.594088 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74384 1.22400 0.97501 1.00955 1.09227 0.93241 1.80045 1.78388 1.80287 0.22718 0.22875 0.22767 0.89724 0.68331 0.92116 0.88152 0.60247 0.97253 0.74384 1.22400 0.97501 1.00934 1.09457 0.92099 1.79602 1.78856 1.80274 0.22747 0.22836 0.22772 0.84162 0.74357 0.91889 0.79244 0.68041 0.97393 0.74385 1.22399 0.97504 1.00953 1.09745 0.91609 1.80128 1.78337 1.80246 0.22706 0.22878 0.22761 0.90943 0.67768 0.91670 0.87459 0.57922 0.96182 0.74385 1.22399 0.97504 1.00954 1.09760 0.91587 1.79481 1.78979 1.80250 0.22767 0.22815 0.22758 0.82585 0.76078 0.91756 0.76689 0.68595 0.96054 0.74385 1.22399 0.97499 1.00959 1.09686 0.91522 1.78073 1.80362 1.80278 0.22903 0.22683 0.22760 0.64356 0.93976 0.92076 0.53538 0.91278 0.96476 1.15906 0.83126 0.81031 0.74380 0.93164 0.98853 1.20567 0.08854 0.20642 0.48350 1.15921 0.83134 0.82780 0.72156 1.03894 1.10782 0.95414 0.35901 0.40535 0.15490 1.17437 0.81422 0.73760 0.61160 0.77760 0.88683 0.95692 0.03613 0.11716 0.20666 1.17434 0.81407 0.76459 0.21744 0.85826 0.90469 0.81894 -0.06979 -0.52703 0.16865 1.17433 0.81430 0.72705 0.63983 0.79853 0.87226 0.95669 0.08192 0.13009 0.25016 1.17434 0.81397 0.72639 0.73371 0.90227 0.75406 0.91291 0.12988 -0.02358 0.27194 1.17434 0.81402 0.72794 0.69877 0.85406 0.80606 0.90846 0.10176 -0.01866 0.27016 1.17441 0.81395 0.73661 0.66324 0.90642 0.79419 0.85699 -0.09685 -0.03485 0.24045 1.17439 0.81396 0.73558 0.66350 0.87007 0.83588 0.85808 -0.06240 -0.05097 0.23714 1.17432 0.81403 0.72584 0.68679 0.77807 0.90502 0.89713 -0.03402 -0.03690 0.24733 0.51323 0.25864 0.51325 0.25833 0.49049 0.19447 0.51391 0.26409 0.51388 0.26426 0.50074 0.21950 0.50074 0.21947 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 Cl Cl Cl Cl Cl N N C C C C C C C C H H H H H H H -0.006118 0.010496 0.044047 0.046048 0.047913 -0.448721 -0.560078 -0.319086 0.875832 -0.445157 -0.395894 -0.336909 -0.054541 -0.075227 -0.157604 0.228137 0.228415 0.315037 0.222003 0.221856 0.279762 0.279790 0.00000 -1.59672238e+00 -6.13370984e-02 5.15744545e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0585 -0.1559 0.1311 4.0636 -122.3866 -125.3347 -121.0582 5.9723 -0.1654 -0.0843 0.5399 -2.4082 1.8683 5.9723 -0.1654 -0.0843 -165.1444 24.4521 4.9154 -64.0635 -38.7037 1.6381 -68.4789 5.4431 1.1713 1.3201 -5673.1739 -2640.4577 -151.4741 342.3095 79.5894 21.4029 34.6590 68.8688 36.2395 -1321.8051 -871.3577 -479.2507 3.2581 24.8403 15.7756 0 -2717.8384226 4.955E-9 1.037E-4 0.4013911,-1.7904327,1.3890416,4.4402342,-0.1229549,-0.0626805 C01 [X(C8H7Cl5N2)] -1.5967224 -0.0613371 0.0515745 @ 0.000019842 -0.000060530 0.000007351 0.000014097 0.000033666 0.000003162 0.000091456 -0.000106701 0.000007372 0.000083331 0.000103409 0.000002312 0.000120047 -0.000045769 0.000005201 -0.000106927 0.000002230 -0.000031124 0.000296695 0.000029140 -0.000010669 -0.000064363 -0.000067931 0.000019672 0.000438502 -0.000088681 -0.000013620 -0.000175900 -0.000043362 0.000013898 -0.000238926 0.000202356 0.000015836 -0.000325266 -0.000078192 -0.000001313 0.000152066 0.000184541 -0.000014336 -0.000056699 -0.000104200 -0.000005532 -0.000121201 -0.000059660 0.000004793 -0.000000318 0.000004165 -0.000007035 -0.000007536 0.000019358 0.000011351 -0.000018814 0.000003386 0.000003199 -0.000031663 0.000005589 -0.000014361 -0.000034423 0.000004943 0.000012238 -0.000018014 0.000030895 -0.000008034 -0.000015984 0.000031348 -0.000000364 301.3639999999999 AuxInfo=1/0/N:10,8,15,13,14,12,11,9,5,3,4,2,1,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClClNNCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s6;s7s8;s1s9;s2s9;s3s12;s4s11;s5s13s14;s8;s8;s6;s10;s10;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000230271 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H7Cl5N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.3639999999999 0 1 AuxInfo=1/0/N:10,8,15,13,14,12,11,9,5,3,4,2,1,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClClNNCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s6;s7s8;s1s9;s2s9;s3s12;s4s11;s5s13s14;s8;s8;s6;s10;s10;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18633.inp" -scrdir="/scratch/" chk=000230271-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 000230271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000439 0.000104 0.040315 0.010232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.255131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.6262000934 204 448 204 77 77 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 22 22 22 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 0 301.3639999999999 AuxInfo=1/0/N:10,8,15,13,14,12,11,9,5,3,4,2,1,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClClNNCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s6;s7s8;s1s9;s2s9;s3s12;s4s11;s5s13s14;s8;s8;s6;s10;s10;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.626382 0.000000 6.414261 3.148286 0.000000 3.195799 6.437889 5.551227 0.000000 5.571930 5.550432 3.210110 3.222946 0.000000 2.958885 3.227974 5.310255 5.194327 6.084560 0.000000 6.206291 5.236813 8.251993 8.933650 9.752485 3.795877 0.000000 4.365681 3.076933 5.844646 6.644638 7.216304 1.476623 2.539939 0.000000 2.797023 2.832383 4.140043 4.151795 4.705126 1.383389 5.099499 2.612494 0.000000 4.743524 4.616206 7.386251 7.509368 8.536448 2.466980 1.462964 1.558197 3.833091 0.000000 1.823221 4.129285 4.591077 2.784481 4.103075 2.421518 6.199533 3.860725 1.440773 4.811457 0.000000 4.103420 1.818792 2.789370 4.620795 4.125271 2.521653 5.756223 3.234725 1.433409 4.712812 2.422602 0.000000 4.612335 2.770400 1.801941 4.092839 2.802685 3.794138 7.169333 4.643151 2.489108 6.097735 2.789139 1.413769 0.000000 2.789285 4.637806 4.086671 1.800166 2.797988 3.731963 7.527621 5.100740 2.504856 6.172591 1.403303 2.820690 2.428731 0.000000 4.113941 4.107880 2.775065 2.787085 1.799610 4.285386 7.965844 5.435310 2.905517 6.737271 2.440620 2.463869 1.412880 1.414462 0.000000 4.974310 2.811413 5.678297 7.027776 7.314370 2.140938 2.788679 1.105848 2.981478 2.184770 4.292129 3.295736 4.666056 5.418517 5.587122 0.000000 4.982708 2.801777 5.682793 7.039714 7.325595 2.140902 2.790628 1.105759 2.987035 2.184905 4.301123 3.299366 4.672939 5.429092 5.597078 1.785379 0.000000 2.331338 4.248776 6.145298 5.076585 6.502152 1.024172 3.918611 2.117606 2.023445 2.462676 2.492082 3.375492 4.510422 3.894686 4.737147 2.861665 2.861468 0.000000 4.508843 5.144663 7.749373 7.392621 8.658958 2.690853 2.099069 2.186898 4.022657 1.108079 4.813009 5.037811 6.366311 6.187372 6.874397 3.094906 2.529777 2.430067 0.000000 4.495876 5.150317 7.745562 7.378205 8.647587 2.688918 2.099147 2.187032 4.016676 1.108128 4.802275 5.034474 6.360084 6.175567 6.864417 2.531376 3.095067 2.427032 1.778406 0.000000 6.718853 5.300427 8.351664 9.346874 10.008983 4.220865 1.021564 2.905962 5.449008 2.121276 6.605845 5.979756 7.378587 7.892637 8.246109 2.750237 3.260436 4.438897 2.996045 2.436596 0.000000 6.727322 5.295753 8.355620 9.358066 10.018854 4.222370 1.021544 2.906302 5.453624 2.121398 6.613639 5.982946 7.384234 7.901844 8.254511 3.257971 2.752711 4.440670 2.436475 2.996147 1.709332 0.000000 C8H7Cl5N2 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 0 301.3639999999999 AuxInfo=1/0/N:10,8,15,13,14,12,11,9,5,3,4,2,1,7,6/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClClNNCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s6;s7s8;s1s9;s2s9;s3s12;s4s11;s5s13s14;s8;s8;s6;s10;s10;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4290850 0.2357449 0.1525820 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= 7750 NPrTT= 36377 LenC2= 6313 LenP2D= 19097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.98D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 191 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2717.66182614311 -2717.30566200444 0.356164138671 -2717.66790576569 -0.362243761246 -2717.79172326126 -0.123817495572 -2717.82241720798 -0.030693946716 -2717.83450374427 -0.012086536297 -2717.83757908250 -0.003075338228 -2717.83794687791 -0.000367795409 -2717.83796725469 -0.000020376776 -2717.83798007852 -0.000012823834 -2717.83798038775 -0.000000309232 -2717.83842696155 -0.000446573793 -2717.83842726275 -0.000000301204 -2717.83842681497 0.000000447784 -2717.83842743293 -0.000000617965 -2717.83842744725 -0.000000014322 -2717.83842744755 -0.000000000302 -2717.83842744775 -0.000000000193 -2717.83842744776 -0.000000000015 -2717.83842744773 0.000000000028 -2717.83842745 20 2.709382415075e+03 -9.584639035879e+03 2.583791993262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938889. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.42D-14 1.45D-09 XBig12= 4.62D+02 1.47D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.42D-14 1.45D-09 XBig12= 1.23D+02 2.45D+00. 66 vectors produced by pass 2 Test12= 1.42D-14 1.45D-09 XBig12= 1.18D+00 2.37D-01. 66 vectors produced by pass 3 Test12= 1.42D-14 1.45D-09 XBig12= 3.96D-03 7.91D-03. 57 vectors produced by pass 4 Test12= 1.42D-14 1.45D-09 XBig12= 1.57D-06 1.47D-04. 23 vectors produced by pass 5 Test12= 1.42D-14 1.45D-09 XBig12= 1.98D-10 1.56D-06. 2 vectors produced by pass 6 Test12= 1.42D-14 1.45D-09 XBig12= 3.67D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 1.42D-14 1.45D-09 XBig12= 2.91D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.042 2.243 182.545 0.231 -0.018 66.335 390.892 1.686 351.446 0.759 -0.048 100.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1117.400S Thu Jan 4 14:51:01 2018 -100.73784 -100.72739 -100.72704 -100.72517 -100.72261 -14.04393 -13.99032 -10.00471 -10.00301 -10.00193 -9.99658 -9.99653 -9.99351 -9.94745 -9.94595 -9.21673 -9.20627 -9.20617 -9.20409 -9.20144 -7.04263 -7.03284 -7.03248 -7.03064 -7.02863 -7.02836 -7.02807 -7.01812 -7.01792 -7.01747 -7.01722 -7.01599 -7.01502 -7.01315 -7.01251 -0.89967 -0.86076 -0.83445 -0.81964 -0.80747 -0.79422 -0.77878 -0.76141 -0.70500 -0.67449 -0.65500 -0.59063 -0.57746 -0.55987 -0.51190 -0.49366 -0.47657 -0.45857 -0.43333 -0.42704 -0.42445 -0.41790 -0.40341 -0.40311 -0.39040 -0.37405 -0.36169 -0.35356 -0.35070 -0.32677 -0.31118 -0.30829 -0.30344 -0.30015 -0.29610 -0.29485 -0.27919 -0.26201 -0.26110 -0.23318 -0.19631 -0.19372 -0.09822 -0.07371 -0.05832 -0.04554 -0.02944 0.00658 0.02133 0.03594 0.06459 0.07012 0.09905 0.10864 0.11377 0.12039 0.14774 0.16761 0.18454 0.18692 0.20316 0.20943 0.21907 0.23118 0.23340 0.25628 0.26825 0.27192 0.28189 0.31518 0.32287 0.32520 0.33450 0.34401 0.34763 0.35294 0.35619 0.36607 0.37187 0.38722 0.39413 0.41202 0.42259 0.43678 0.46067 0.47415 0.47633 0.49770 0.50772 0.52149 0.52850 0.53860 0.57114 0.58342 0.59636 0.62820 0.63483 0.64562 0.65056 0.66061 0.66776 0.67648 0.68932 0.70329 0.70936 0.72411 0.73456 0.74255 0.77827 0.80560 0.81977 0.85227 0.85461 0.89301 0.92568 0.92893 0.94501 0.95371 0.96127 0.97914 1.00225 1.01462 1.06394 1.06514 1.10672 1.12171 1.13502 1.13680 1.17700 1.21556 1.25870 1.31085 1.40549 1.47979 5.81963 5.82201 5.84141 5.85161 5.85572 5.86100 5.87782 5.87801 5.88941 5.89139 5.89812 5.90991 5.91409 5.96778 6.01967 8.63096 8.80029 8.86327 8.92617 8.95973 22.18489 22.49389 22.52026 22.53239 22.59976 22.62327 22.63968 22.75707 31.44422 31.50910 217.50909 217.70596 217.77435 217.84808 217.87600 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 Cl Cl Cl Cl Cl N N C C C C C C C C H H H H H H H -0.006116 0.010498 0.044050 0.046042 0.047918 -0.448722 -0.560085 -0.319090 0.875849 -0.445136 -0.395895 -0.336927 -0.054547 -0.075196 -0.157629 0.228137 0.228411 0.315035 0.221999 0.221850 0.279763 0.279791 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 Cl Cl Cl Cl Cl N N C C C C C C C C -0.006116 0.010498 0.044050 0.046042 0.047918 -0.133687 -0.000530 0.137458 0.875849 -0.001287 -0.395895 -0.336927 -0.054547 -0.075196 -0.157629 0.00000 -1.59694434e+00 -7.48046091e-02 3.50998194e-03 2.23041843e+02 2.24251364e+00 1.82545375e+02 2.30762857e-01 -1.83673865e-02 6.63348971e+01 -20.9795 -0.0030 -0.0028 -0.0017 3.5304 4.6745 8.3311 61.6818 66.1503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.5569 61.6780 66.1345 79.3399 81.8637 99.1944 136.2890 161.6372 200.6143 204.8341 216.1008 224.7228 246.0723 261.3965 263.5173 306.4884 312.6158 315.6309 324.0389 352.6169 421.7258 492.6108 499.0410 507.7891 562.4779 612.6506 620.0502 667.3956 728.4058 756.4637 779.0937 804.7823 918.2057 967.6295 1021.6204 1052.5414 1112.7877 1124.0237 1161.9357 1260.4897 1275.0380 1276.8210 1321.1959 1331.1202 1359.3678 1369.0214 1436.9773 1467.1028 1485.5642 1488.3075 1553.3713 1580.4995 1642.4390 2975.2024 2992.4915 3026.6444 3060.0539 3487.0747 3497.2805 3627.3314 7.5271 23.9461 3.9151 2.9715 5.7305 4.4151 2.8275 8.9550 15.6604 27.3238 24.4276 19.9721 6.4646 5.1560 1.0545 26.3660 8.3024 11.2716 24.9654 29.1699 2.3710 1.8389 1.2410 8.8487 11.0676 13.5220 11.1124 8.6056 11.2961 11.5291 1.1067 12.6170 9.5088 1.1532 5.7595 7.2096 7.7369 4.3210 1.3015 3.3576 1.2352 5.9542 1.6837 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