Gaussian 09 GINC-KIMIK2125 CBGUSER 000094335 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,6,4,3,7,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18574.inp" -scrdir="/scratch/" chk=000094335.chk nprocshared=8 mem=31GB #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 000094335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 5 21 7 22 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 19 20 1.4272 0.9725 1.4237 0.9725 1.5325 1.5328 1.0967 1.0977 1.5294 1.0967 1.0963 1.5257 1.0959 1.5202 1.0962 1.0962 1.0944 1.0952 1.0947 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 7 4 4 4 8 8 14 2 2 2 5 5 16 6 6 6 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 22 5 9 10 9 10 10 6 11 12 11 12 12 3 7 13 7 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 107.4706 107.0127 112.7244 109.6149 108.2184 109.6098 109.1314 107.39 111.2239 109.5235 109.9297 109.7385 109.1753 107.1608 109.9593 107.564 107.2993 110.9303 110.5194 110.4564 111.4992 109.8958 109.8327 109.034 109.2403 107.237 108.9693 108.5938 107.5662 111.1416 111.0319 109.4369 111.0178 110.2578 110.9907 108.0719 108.3117 108.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 3 7 13 5 16 17 6 11 12 6 11 12 6 11 12 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 -179.5849 -58.6812 60.1699 -179.9699 58.8301 -59.5141 178.4943 -60.0321 57.4557 -59.1261 62.3474 179.8352 57.7028 179.1764 -63.3358 -58.9495 -177.8072 59.3265 178.6681 59.8104 -63.0559 61.3187 -57.539 179.5948 -178.3938 -57.3749 60.3699 60.2582 -178.7228 -60.9781 -56.9138 64.1051 -178.1501 60.9192 -179.4493 -57.3805 -178.7893 -59.1577 62.9111 -55.8866 63.745 -174.1862 60.392 -179.8699 -60.1334 -61.1285 58.6097 178.3461 -178.0274 -58.2893 61.4471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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= 2926 NPrTT= 14406 LenC2= 2782 LenP2D= 9863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.30D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00283 0.00340 0.00375 0.00440 0.00505 0.01079 0.03502 0.03566 0.03576 0.04402 0.04831 0.04844 0.04906 0.05202 0.05540 0.05644 0.06081 0.06210 0.07773 0.08381 0.08410 0.08417 0.11418 0.12125 0.12250 0.12264 0.13431 0.16000 0.16001 0.16005 0.16256 0.17170 0.18129 0.21392 0.21861 0.21948 0.22435 0.23457 0.29402 0.29706 0.30007 0.30749 0.31236 0.33976 0.34050 0.34069 0.34104 0.34107 0.34220 0.34233 0.34274 0.34295 0.34358 0.34498 0.35043 0.41201 0.43602 0.52615 0.53396 RFO step: Lambda=-2.68715545D-07. 1 2 3 0.00222621 0.00001081 0.00000000 0.00001018 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.78151 1.87906 2.79573 1.86753 2.91905 2.89997 2.09770 2.09480 2.91942 2.09841 2.09066 2.89937 2.10427 2.91818 2.09612 2.09745 2.09657 2.09778 2.09046 2.08954 2.09101 1.85272 1.92521 1.96605 1.91493 1.91094 1.90413 1.89083 1.87460 1.97115 1.90851 1.89438 1.90663 1.91958 1.86027 1.87674 1.90370 1.91004 1.96888 1.91693 1.88710 1.96780 1.90466 1.91076 1.91098 1.91100 1.85524 1.83518 1.93542 1.93104 1.92925 1.91470 1.91695 1.93491 1.94771 1.93691 1.88253 1.87749 1.88155 -2.94054 -0.80007 1.26119 -2.98856 1.20903 -0.92254 3.08727 -1.06900 0.95391 -1.07107 1.05585 3.07876 0.98216 3.10908 -1.15120 -1.12350 3.05997 0.95354 3.02873 0.92902 -1.17741 0.99310 -1.10661 3.07014 3.13312 -1.02259 1.00128 1.00514 3.13262 -1.12670 -1.03090 1.09657 3.12044 0.96849 3.05819 -1.10850 3.05267 -1.14081 0.97568 -1.10712 0.98258 3.09907 1.03372 3.13257 -1.05163 -1.09018 1.00867 3.10766 -3.11776 -1.01891 1.08008 -0.00003 0.00004 -0.00010 0.00008 -0.00005 0.00002 0.00005 0.00001 -0.00003 0.00003 0.00001 0.00008 0.00005 -0.00003 0.00003 0.00003 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00009 -0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00005 -0.00004 0.00003 0.00012 -0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00007 0.00003 -0.00005 0.00002 0.00002 0.00006 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 -0.00010 -0.00073 0.00011 -0.00005 0.00005 0.00004 0.00007 0.00008 0.00005 -0.00001 0.00002 0.00015 0.00007 0.00006 0.00002 0.00011 0.00016 0.00003 0.00004 0.00003 0.00015 -0.00010 0.00007 0.00006 0.00010 -0.00064 0.00026 0.00016 -0.00017 0.00000 0.00009 0.00001 0.00010 -0.00002 0.00010 0.00005 0.00053 -0.00027 -0.00023 -0.00015 -0.00008 0.00005 -0.00004 0.00004 0.00001 0.00004 -0.00003 0.00027 0.00038 -0.00017 -0.00024 -0.00020 -0.00004 0.00002 -0.00007 0.00004 0.00001 0.00003 -0.00210 -0.00234 -0.00218 0.00631 0.00639 0.00620 0.00130 0.00120 0.00122 0.00057 0.00047 0.00049 0.00086 0.00075 0.00078 0.00141 0.00144 0.00198 0.00174 0.00178 0.00231 0.00176 0.00179 0.00233 0.00049 0.00051 0.00057 0.00060 0.00062 0.00068 0.00056 0.00058 0.00064 0.00251 0.00272 0.00221 0.00250 0.00271 0.00220 0.00194 0.00215 0.00163 -0.00026 -0.00022 -0.00020 -0.00029 -0.00025 -0.00024 -0.00036 -0.00032 -0.00031 0.00019 0.00010 0.00019 0.00005 -0.00008 0.00016 0.00007 -0.00001 -0.00006 0.00003 0.00002 0.00037 0.00005 -0.00007 0.00004 0.00004 -0.00005 -0.00005 0.00003 -0.00002 0.00004 -0.00038 0.00000 0.00010 -0.00010 -0.00009 0.00015 0.00011 -0.00018 0.00009 -0.00006 -0.00006 0.00000 0.00012 -0.00011 0.00006 0.00003 -0.00024 0.00058 0.00000 -0.00045 0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00009 0.00025 -0.00052 -0.00014 0.00022 0.00024 -0.00004 -0.00003 -0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00170 -0.00093 -0.00159 0.00405 0.00392 0.00442 0.00038 0.00041 0.00021 0.00057 0.00060 0.00040 0.00024 0.00026 0.00007 -0.00013 -0.00056 -0.00038 -0.00017 -0.00060 -0.00042 -0.00010 -0.00053 -0.00035 0.00013 0.00017 0.00008 0.00014 0.00018 0.00009 0.00021 0.00024 0.00015 0.00012 -0.00024 0.00002 0.00059 0.00023 0.00049 0.00065 0.00029 0.00055 0.00019 0.00024 0.00027 0.00015 0.00019 0.00022 0.00022 0.00026 0.00029 -0.00054 0.00001 -0.00054 0.00015 -0.00013 0.00021 0.00011 0.00006 0.00002 0.00009 0.00001 0.00039 0.00020 0.00000 0.00009 0.00007 0.00007 0.00011 0.00007 0.00003 0.00007 -0.00023 -0.00009 0.00017 -0.00004 0.00001 -0.00049 0.00037 -0.00002 -0.00008 -0.00006 0.00003 0.00002 0.00022 -0.00013 0.00016 0.00008 0.00029 0.00032 -0.00023 -0.00060 -0.00008 0.00008 -0.00005 0.00005 0.00005 -0.00005 0.00022 -0.00025 0.00024 0.00004 0.00001 -0.00023 -0.00008 0.00002 -0.00010 0.00010 -0.00001 0.00008 -0.00380 -0.00327 -0.00378 0.01036 0.01031 0.01062 0.00168 0.00161 0.00143 0.00114 0.00107 0.00089 0.00109 0.00102 0.00084 0.00128 0.00088 0.00160 0.00157 0.00117 0.00189 0.00166 0.00127 0.00198 0.00062 0.00069 0.00065 0.00074 0.00080 0.00076 0.00076 0.00083 0.00079 0.00264 0.00249 0.00223 0.00309 0.00294 0.00269 0.00259 0.00244 0.00218 -0.00007 0.00002 0.00006 -0.00015 -0.00006 -0.00002 -0.00014 -0.00005 -0.00001 2.78097 1.87907 2.79519 1.86768 2.91892 2.90017 2.09780 2.09487 2.91944 2.09850 2.09066 2.89976 2.10448 2.91818 2.09621 2.09751 2.09664 2.09790 2.09053 2.08956 2.09108 1.85249 1.92511 1.96622 1.91488 1.91096 1.90364 1.89120 1.87458 1.97107 1.90845 1.89441 1.90665 1.91981 1.86014 1.87690 1.90378 1.91033 1.96919 1.91670 1.88650 1.96772 1.90474 1.91071 1.91103 1.91105 1.85519 1.83540 1.93516 1.93128 1.92930 1.91470 1.91671 1.93483 1.94773 1.93681 1.88263 1.87748 1.88163 -2.94434 -0.80334 1.25741 -2.97820 1.21934 -0.91192 3.08895 -1.06739 0.95535 -1.06993 1.05691 3.07965 0.98325 3.11010 -1.15036 -1.12222 3.06085 0.95514 3.03030 0.93019 -1.17552 0.99477 -1.10535 3.07212 3.13375 -1.02190 1.00192 1.00588 3.13342 -1.12594 -1.03014 1.09740 3.12122 0.97113 3.06068 -1.10627 3.05577 -1.13787 0.97836 -1.10453 0.98501 3.10125 1.03365 3.13259 -1.05156 -1.09033 1.00861 3.10764 -3.11790 -1.01896 1.08007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.008816 0.002226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.621192e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 5 21 7 22 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 19 20 1.4719 0.9944 1.4794 0.9883 1.5447 1.5346 1.1101 1.1085 1.5449 1.1104 1.1063 1.5343 1.1135 1.5442 1.1092 1.1099 1.1095 1.1101 1.1062 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 7 4 4 4 8 8 14 2 2 2 5 5 16 6 6 6 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 22 5 9 10 9 10 10 6 11 12 11 12 12 3 7 13 7 13 13 8 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 106.153 110.3062 112.6466 109.7171 109.4891 109.0985 108.3365 107.4069 112.9386 109.3496 108.54 109.2421 109.9841 106.5855 107.529 109.0739 109.4372 112.8085 109.8322 108.1229 112.7464 109.1289 109.4783 109.4913 109.4923 106.2972 105.1481 110.8912 110.6403 110.5379 109.704 109.833 110.8621 111.5955 110.977 107.8608 107.5723 107.805 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 21 21 21 22 22 22 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 3 3 3 13 13 13 4 4 4 14 14 14 15 15 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 3 7 13 5 16 17 6 11 12 6 11 12 6 11 12 1 7 13 1 7 13 1 7 13 8 14 15 8 14 15 8 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 -168.4808 -45.8408 72.2607 -171.2319 69.2721 -52.8575 176.8873 -61.249 54.6552 -61.368 60.4957 176.3998 56.2734 178.1371 -65.9587 -64.372 175.3232 54.6336 173.5335 53.2287 -67.4609 56.9006 -63.4042 175.9063 179.5147 -58.5901 57.3689 57.5905 179.4858 -64.5552 -59.0663 62.8289 178.7879 55.4907 175.2216 -63.5124 174.9054 -65.3637 55.9023 -63.4335 56.2974 177.5634 59.2275 179.4831 -60.2539 -62.4629 57.7927 178.0557 -178.6346 -58.379 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,4,3,7,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.781344 0.000000 2.424800 3.761396 0.000000 2.943395 4.953013 1.532461 0.000000 1.427193 2.401453 1.532754 2.551963 0.000000 4.340854 6.257526 2.526722 1.529373 3.903039 0.000000 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-0.03243 -0.04747 0.00999 0.02382 0.01293 0.07124 -0.00309 0.01568 0.02092 0.05125 0.00380 -0.03496 1.02081 -0.24180 0.23286 -0.33612 -0.07833 -0.07188 -0.99743 -0.14438 0.20193 0.69298 0.15628 -0.11426 0.12872 -0.10230 -0.02811 0.00501 0.03468 -0.63450 0.18036 -0.22048 0.01695 0.02137 -0.06883 -0.10649 0.05812 -0.03569 0.09430 -0.04639 -0.12020 -0.25113 -0.58236 0.11791 -0.45464 0.29898 0.14187 -0.05537 0.40373 -0.19663 0.20880 -0.24615 0.27186 0.19267 0.00782 -0.14902 -1.16098 -1.32791 0.65251 0.79688 -0.89019 -0.14290 0.15216 0.16854 -0.07753 -0.07969 0.02598 -0.02868 0.03966 -0.06788 -0.03732 0.08939 -0.22668 0.43232 -0.34964 -0.23510 -0.21544 -0.01572 0.14664 -0.04950 -0.00587 0.02507 -0.01999 -0.01307 -0.01292 -0.03225 0.00053 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13226 0.85955 0.93896 0.91002 1.14846 1.05147 1.27138 0.36575 0.29465 0.48471 1.13226 0.85958 0.93925 0.89971 0.97224 1.19523 1.30392 0.20008 0.44841 0.50455 1.17426 0.81417 0.72660 0.61151 0.86428 0.89650 0.92008 0.05191 0.16667 0.18857 1.17426 0.81424 0.72614 0.59823 0.85742 0.90656 0.91219 0.02872 0.15608 0.18142 1.17439 0.81408 0.74638 0.51740 0.90812 0.75043 0.91259 0.06336 0.01873 0.13357 1.17426 0.81426 0.72615 0.58797 0.86573 0.89469 0.91447 0.04823 0.15063 0.18795 1.17435 0.81415 0.74839 0.59236 0.78445 0.89764 0.93688 0.05953 0.17879 0.21298 1.17422 0.81433 0.72680 0.66948 0.89357 0.90924 0.91981 0.16807 0.20130 0.22497 0.51721 0.28625 0.51581 0.28025 0.51912 0.29594 0.51517 0.24801 0.52218 0.26961 0.51952 0.27911 0.52002 0.28661 0.52322 0.28676 0.52051 0.26704 0.51530 0.26939 0.51635 0.26835 0.51569 0.27330 0.49127 0.14626 0.49674 0.14802 1.3103 2.3477 0.0152 2.6887 -44.3654 -50.4847 -51.4952 4.2264 2.5752 1.4236 4.4164 -1.7030 -2.7134 4.2264 2.5752 1.4236 65.4183 -5.3973 -0.1729 14.8602 16.7944 15.2006 3.1322 -0.2935 -2.3752 3.0150 -1740.8343 -209.1810 -103.4380 58.0495 41.8465 -19.8741 -7.1310 -1.1160 -1.0504 -330.2238 -346.8402 -56.9963 1.8563 -5.5341 -1.8524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,4,3,7,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737259 0.000000 2.425316 3.793901 0.000000 2.981642 4.954300 1.544696 0.000000 1.471913 2.393546 1.534596 2.562530 0.000000 4.362863 6.315738 2.575449 1.544892 3.943218 0.000000 2.448784 1.479436 2.556260 3.933522 1.534283 5.131537 0.000000 5.354351 7.525054 3.953862 2.572198 5.134315 1.544234 6.470469 0.000000 3.387766 4.112888 1.110054 2.185246 2.168396 2.836959 2.745414 4.264747 0.000000 2.622498 4.091371 1.108521 2.181161 2.157347 2.792613 2.813530 4.238856 1.788092 0.000000 3.414294 5.094093 2.180779 1.110433 2.818439 2.179558 4.213951 2.795808 2.518375 3.096432 0.000000 2.584209 5.012929 2.167214 1.106327 2.752134 2.186067 4.212662 2.817381 3.088260 2.536785 1.777179 0.000000 2.120692 2.635888 2.180466 2.772500 1.113534 4.237500 2.157973 5.240565 2.556065 3.084782 2.569661 3.026276 0.000000 4.454505 6.487782 2.805385 2.177188 4.215507 1.109218 5.260003 2.181304 3.179187 2.564864 3.093099 2.532211 4.757493 0.000000 4.975160 6.535840 2.801552 2.182235 4.247664 1.109921 5.243023 2.181840 2.608610 3.101271 2.540501 3.099942 4.474068 1.775740 0.000000 3.417127 2.142483 2.863133 4.256451 2.186160 5.326439 1.109459 6.698208 2.602217 3.269052 4.385525 4.773510 2.476199 5.558098 5.208520 0.000000 2.727745 2.139833 2.775430 4.242442 2.175972 5.246388 1.110099 6.666424 3.025681 2.577092 4.766690 4.463966 3.083342 5.140734 5.384660 1.816298 0.000000 5.188239 7.610889 4.274343 2.832008 5.275045 2.196609 6.688993 1.106224 4.824749 4.470267 3.147892 2.626205 5.420305 2.547682 3.107278 7.081000 6.854552 0.000000 6.328709 8.466006 4.774558 3.537150 6.075528 2.205496 7.328130 1.105735 4.964685 4.922100 3.816049 3.830926 6.243292 2.528421 2.532474 7.501106 7.434873 1.787931 0.000000 5.650823 7.658955 4.276698 2.841925 5.307503 2.198284 6.681390 1.106515 4.471339 4.803338 2.611844 3.186526 5.179611 3.107820 2.546125 6.813936 7.045147 1.785277 1.787532 0.000000 0.994358 2.199919 3.268021 3.919348 1.992396 5.339432 2.479395 6.309590 4.111056 3.469924 4.220286 3.522530 2.427819 5.443560 5.911298 3.504491 2.832635 6.116721 7.303010 6.545938 0.000000 3.597296 0.988252 4.555734 5.825824 3.272405 7.118697 2.044541 8.393334 4.771271 4.724107 6.010966 5.915069 3.575296 7.218261 7.279692 2.484550 2.382434 8.503419 9.297892 8.562382 3.013941 0.000000 6.3063123 0.6800392 0.6427205 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= 107 107 107 107 107 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= 2926 NPrTT= 14406 LenC2= 2778 LenP2D= 9828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.65D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.710979481506 -386.769177850372 -0.058198368866 -386.951746420857 -0.182568570486 -386.958819324588 -0.007072903730 -386.960871501319 -0.002052176732 -386.960887217237 -0.000015715918 -386.960890667278 -0.000003450041 -386.960946846395 -0.000056179117 -386.960946846091 0.000000000304 -386.960946899417 -0.000000053326 -386.960946902301 -0.000000002884 -386.960946903081 -0.000000000780 -386.960946903108 -0.000000000027 -386.960946903103 0.000000000005 -386.960946903 14 3.855571475543e+02 -1.696963883299e+03 5.281765220409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18341477. IVT= 55098 IEndB= 55098 NGot= 4160749568 MDV= 4143369030 LenX= 4143369030 LenY= 4143356925 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.15512949e-01 9.23665850e-01 5.98447202e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018627387 -0.020504729 0.017114619 0.015973225 -0.023660727 -0.016475013 0.002201221 -0.011330281 -0.000927743 0.001719393 0.005061189 0.004252519 0.003752537 0.018572868 0.004197210 0.001025977 -0.003351403 -0.003268142 -0.012671183 0.014827530 -0.000017457 -0.006305594 0.001310984 0.000888190 0.001189769 0.006528763 -0.003604876 0.001987043 0.001277362 0.007088193 -0.000901223 -0.001545295 -0.008174815 0.002617347 -0.005568807 0.001705542 0.000895563 0.007231083 -0.012663454 0.001803637 0.002130062 0.007732511 0.000349947 0.008296838 -0.002159243 -0.006698599 0.012107991 -0.002723669 -0.010025931 0.001910417 0.010870842 -0.000309532 -0.006778213 0.002283756 -0.007987508 0.001497514 0.001276375 -0.001177428 -0.001831786 -0.007086142 0.014992798 -0.007979447 -0.001999446 0.016195927 0.001798087 0.001690243 0.023660727 0.008602373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.970336878157 -386.970361542552 -0.000024664395 -386.970361374085 0.000000168467 -386.970361903884 -0.000000529799 -386.970361918089 -0.000000014206 -386.970361919125 -0.000000001035 -386.970361919136 -0.000000000011 -386.970361919140 -0.000000000005 -386.970361919142 -0.000000000001 -386.970361919 9 3.850028358135e+02 -1.687117888669e+03 5.236327470233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18340310. IVT= 55098 IEndB= 55098 NGot= 4160749568 MDV= 4143369030 LenX= 4143369030 LenY= 4143356925 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= 5886 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 O O O O O O O O O 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 -18.772634 -18.740368 -9.948576 -9.942670 -9.888150 -9.882487 -9.877613 -9.873591 -0.940123 -0.905507 -0.718488 -0.683495 -0.635339 -0.571045 -0.516979 -0.507585 -0.467906 -0.448405 -0.410227 -0.401433 -0.374961 -0.356613 -0.355266 -0.340889 -0.313258 -0.298080 -0.296852 -0.282002 -0.277282 -0.268765 -0.258355 -0.232725 -0.204130 0.022256 0.081064 0.086041 0.101608 0.113007 0.119817 0.129429 0.141825 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0.905528 1.112681 1.246143 0.996694 1.231719 1.227150 1.280043 1.592687 1.152360 1.461979 1.573450 1.507779 1.724265 1.345930 1.384972 1.238534 1.221553 1.831692 1.634852 1.746857 1.905095 1.619784 1.697584 2.249004 2.313016 2.039365 2.564515 1.911356 2.183693 1.804868 2.449805 2.503863 2.367183 2.712524 2.608597 3.082613 3.217513 3.041207 3.019650 2.942421 2.775917 2.954145 3.099129 2.722657 2.542256 2.824954 2.574337 2.572359 2.652069 2.598012 2.624709 2.672403 2.686957 2.833672 2.833162 2.907545 4.554705 4.808112 57.413458 57.412601 57.397773 57.395036 57.381944 57.373335 105.852569 105.850405 3.850028358135D+02 PT518.500S 2017-06-21T09:20:07.000+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 O O C C C C C C H H H H H H H H H H H H H H -0.457231 -0.455241 -0.414547 -0.355255 -0.039058 -0.364330 -0.399518 -0.701801 0.196539 0.203938 0.184947 0.236825 0.208209 0.201369 0.193367 0.190024 0.212445 0.215308 0.215296 0.211008 0.362475 0.355232 0.00000 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13236 0.85948 0.94327 0.92599 1.11064 1.05929 1.26597 0.34996 0.33360 0.49346 1.13234 0.85954 0.94135 0.91638 0.96621 1.17055 1.30137 0.22034 0.46086 0.51068 1.17429 0.81419 0.72593 0.62004 0.85954 0.89084 0.91348 0.05238 0.16204 0.18573 1.17430 0.81426 0.72495 0.61159 0.84959 0.90528 0.90133 0.02928 0.16634 0.16489 1.17446 0.81409 0.74464 0.53389 0.89848 0.74229 0.90061 0.04130 0.02942 0.14025 1.17431 0.81429 0.72445 0.60735 0.85450 0.88990 0.90440 0.05094 0.15376 0.18096 1.17444 0.81418 0.74498 0.61749 0.77277 0.86664 0.93873 0.07121 0.15182 0.22217 1.17427 0.81436 0.72513 0.68421 0.88463 0.90354 0.91037 0.17040 0.20693 0.22219 0.51208 0.30400 0.51095 0.28544 0.51342 0.31017 0.51092 0.25479 0.51443 0.28536 0.51411 0.28876 0.51442 0.29847 0.51422 0.28955 0.51285 0.27945 0.51073 0.27525 0.51150 0.27546 0.51100 0.28031 0.47866 0.16107 0.48707 0.15694 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 O O C C C C C C H H H H H H H H H H H H H H -0.474013 -0.479629 -0.398461 -0.341788 -0.019430 -0.354850 -0.374416 -0.696026 0.183916 0.203611 0.176415 0.234289 0.200202 0.197129 0.187104 0.196239 0.207704 0.214023 0.213038 0.208682 0.360275 0.355988 0.00000 6.59014239e-01 9.79410892e-01 6.23206347e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6750 2.4894 0.1584 3.0047 -41.8884 -51.4300 -51.9611 4.0045 3.1082 0.7092 6.5381 -3.0034 -3.5346 4.0045 3.1082 0.7092 77.7238 -3.8453 -1.0768 12.5932 11.9393 15.9886 3.3253 0.3677 -1.6923 0.7232 -1706.6764 -212.7163 -109.9422 37.7985 43.9402 -15.7967 -6.6494 -0.2558 1.1480 -347.4998 -357.8317 -58.2720 -3.8038 -2.8097 -0.8857 0 -386.9703619 1.479E-9 4.787E-5 4.8608989,-2.2329898,-2.6279091,2.9772463,2.3108858,0.5272578 C01 [X(C6H14O2)] 0.6590142 0.9794109 0.0623206 @ -0.000063201 0.000040227 0.000099049 -0.000139038 0.000030222 -0.000114041 -0.000095457 -0.000158702 -0.000009283 -0.000022269 0.000046005 0.000063444 -0.000069576 -0.000005510 0.000029320 0.000002412 -0.000045759 -0.000041394 0.000103111 -0.000034768 0.000003225 -0.000002852 0.000019922 0.000034635 0.000010265 0.000046020 -0.000014731 -0.000007890 0.000018491 0.000012688 0.000008166 -0.000014261 -0.000030976 0.000017334 -0.000015724 -0.000015168 0.000063762 0.000008876 -0.000055482 0.000001309 0.000012292 0.000036011 0.000001967 0.000025966 0.000007197 0.000016451 -0.000006038 -0.000012850 0.000059053 0.000019559 0.000008866 0.000015727 -0.000025777 0.000008990 0.000004867 0.000005849 0.000010202 0.000012261 -0.000007244 -0.000020116 0.000035663 0.000007469 -0.000081213 0.000047936 0.000032886 0.000081625 104.063 AuxInfo=1/0/N:8,6,4,3,7,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000094335 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,6,4,3,7,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24494.inp" -scrdir="/scratch/" chk=000094335-Freq.chk nprocshared=8 mem=31GB #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 000094335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000048 0.013319 0.003840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.5119537840 108 248 108 33 33 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 0 104.063 AuxInfo=1/0/N:8,6,4,3,7,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737259 0.000000 2.425315 3.793901 0.000000 2.981643 4.954300 1.544696 0.000000 1.471913 2.393545 1.534596 2.562530 0.000000 4.362863 6.315737 2.575449 1.544891 3.943219 0.000000 2.448784 1.479435 2.556260 3.933522 1.534283 5.131537 0.000000 5.354351 7.525054 3.953862 2.572198 5.134316 1.544234 6.470469 0.000000 3.387766 4.112887 1.110054 2.185247 2.168396 2.836959 2.745413 4.264748 0.000000 2.622497 4.091372 1.108522 2.181161 2.157347 2.792612 2.813531 4.238856 1.788092 0.000000 3.414294 5.094093 2.180779 1.110432 2.818439 2.179558 4.213950 2.795808 2.518375 3.096431 0.000000 2.584209 5.012930 2.167214 1.106328 2.752134 2.186067 4.212662 2.817381 3.088261 2.536785 1.777179 0.000000 2.120692 2.635888 2.180466 2.772500 1.113534 4.237500 2.157972 5.240564 2.556064 3.084782 2.569661 3.026276 0.000000 4.454504 6.487782 2.805385 2.177188 4.215508 1.109218 5.260002 2.181304 3.179187 2.564863 3.093099 2.532211 4.757492 0.000000 4.975159 6.535840 2.801551 2.182234 4.247664 1.109920 5.243022 2.181840 2.608610 3.101271 2.540501 3.099941 4.474068 1.775740 0.000000 3.417127 2.142483 2.863133 4.256452 2.186160 5.326439 1.109459 6.698208 2.602216 3.269052 4.385524 4.773510 2.476199 5.558097 5.208519 0.000000 2.727745 2.139833 2.775430 4.242443 2.175972 5.246388 1.110099 6.666425 3.025682 2.577093 4.766690 4.463966 3.083342 5.140734 5.384660 1.816299 0.000000 5.188238 7.610889 4.274343 2.832007 5.275045 2.196608 6.688993 1.106224 4.824749 4.470266 3.147892 2.626204 5.420305 2.547682 3.107278 7.081000 6.854553 0.000000 6.328710 8.466006 4.774558 3.537150 6.075529 2.205496 7.328130 1.105735 4.964685 4.922099 3.816050 3.830926 6.243292 2.528421 2.532474 7.501105 7.434873 1.787932 0.000000 5.650823 7.658955 4.276698 2.841925 5.307504 2.198284 6.681390 1.106515 4.471339 4.803337 2.611845 3.186526 5.179611 3.107820 2.546125 6.813936 7.045148 1.785277 1.787532 0.000000 0.994359 2.199919 3.268021 3.919349 1.992396 5.339432 2.479395 6.309590 4.111056 3.469924 4.220286 3.522530 2.427820 5.443561 5.911298 3.504492 2.832635 6.116722 7.303010 6.545938 0.000000 3.597296 0.988252 4.555734 5.825824 3.272404 7.118697 2.044540 8.393334 4.771270 4.724107 6.010965 5.915069 3.575296 7.218260 7.279691 2.484550 2.382433 8.503419 9.297892 8.562381 3.013940 0.000000 C6H14O2 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 0 104.063 AuxInfo=1/0/N:8,6,4,3,7,5,2,1/rA:22OOCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s6;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 6.3063138 0.6800392 0.6427205 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= 2926 NPrTT= 14406 LenC2= 2778 LenP2D= 9828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.65D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -386.737018953586 -386.785195146309 -0.048176192724 -386.958887714201 -0.173692567892 -386.967573395912 -0.008685681710 -386.970300056635 -0.002726660724 -386.970320480030 -0.000020423394 -386.970324807750 -0.000004327721 -386.970362641631 -0.000037833880 -386.970362654084 -0.000000012454 -386.970362707514 -0.000000053430 -386.970362712796 -0.000000005282 -386.970362714055 -0.000000001259 -386.970362714088 -0.000000000033 -386.970362714090 -0.000000000002 -386.970362714 14 3.850028332262e+02 -1.687117901897e+03 5.236327521726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18340494. IVT= 55282 IEndB= 55282 NGot= 4160749568 MDV= 4143368846 LenX= 4143368846 LenY= 4143356741 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= 5886 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18338387. 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= 5886 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= 3.59D-15 1.45D-09 XBig12= 6.28D+01 1.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.59D-15 1.45D-09 XBig12= 4.31D+00 3.60D-01. 66 vectors produced by pass 2 Test12= 3.59D-15 1.45D-09 XBig12= 7.86D-03 1.13D-02. 66 vectors produced by pass 3 Test12= 3.59D-15 1.45D-09 XBig12= 8.81D-07 1.22D-04. 23 vectors produced by pass 4 Test12= 3.59D-15 1.45D-09 XBig12= 2.31D-11 6.26D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.45D-09 XBig12= 8.04D-16 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.323 -0.613 66.949 -0.561 0.411 60.586 114.865 1.681 109.345 0.651 -1.986 100.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT317.700S 2017-06-21T09:21:34.000+02:00 -18.77263 -18.74037 -9.94858 -9.94267 -9.88815 -9.88249 -9.87761 -9.87359 -0.94012 -0.90551 -0.71849 -0.68350 -0.63534 -0.57104 -0.51698 -0.50759 -0.46791 -0.44840 -0.41023 -0.40143 -0.37496 -0.35661 -0.35527 -0.34089 -0.31326 -0.29808 -0.29685 -0.28200 -0.27728 -0.26876 -0.25835 -0.23273 -0.20413 0.02226 0.08106 0.08604 0.10161 0.11301 0.11982 0.12943 0.14182 0.14888 0.15531 0.15776 0.17145 0.18449 0.18961 0.19449 0.20186 0.20948 0.22031 0.22657 0.25084 0.25769 0.27847 0.28534 0.29950 0.31859 0.32653 0.33472 0.35655 0.35847 0.37522 0.39275 0.41789 0.43495 0.45106 0.48058 0.49491 0.51722 0.53410 0.61716 0.63868 0.66865 0.74900 0.76913 0.80912 0.84454 0.86972 0.90914 0.93215 0.95903 0.96665 0.99016 1.00348 1.01721 1.04000 1.06177 1.09009 1.09702 1.11647 1.15515 1.17420 1.19521 1.21101 1.25865 1.31368 1.46942 1.62764 1.69699 22.45997 22.55506 22.59607 22.62766 22.66651 22.68935 41.46334 41.52357 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 O O C C C C C C H H H H H H H H H H H H H H -0.474012 -0.479628 -0.398461 -0.341791 -0.019432 -0.354848 -0.374419 -0.696026 0.183916 0.203611 0.176415 0.234290 0.200203 0.197129 0.187104 0.196239 0.207705 0.214023 0.213038 0.208682 0.360275 0.355988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.113738 -0.123640 -0.010933 0.068914 0.180771 0.029385 0.029525 -0.060284 0.00000 6.62620525e-01 -9.77026738e-01 -6.14757465e-02 9.23225544e+01 -6.12993232e-01 6.69489733e+01 -5.60981405e-01 4.11377607e-01 6.05864592e+01 -10.6115 0.0008 0.0009 0.0010 4.8282 11.1031 53.9343 68.0023 93.2472 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 53.8693 67.9983 93.2408 122.1558 137.9652 228.7687 232.6533 248.2760 291.3139 316.6969 422.9519 476.7222 492.4335 541.3640 729.6105 778.0694 837.8898 889.4957 909.4421 952.3510 999.9452 1020.2985 1028.5048 1061.6275 1081.4523 1111.0937 1125.1609 1188.6034 1197.0374 1216.5426 1250.3865 1262.8249 1284.9222 1290.3106 1315.9926 1342.8660 1356.7007 1381.1826 1389.1199 1405.3500 1445.6499 1459.0225 1468.0716 1476.7889 1477.3478 1487.9577 2939.9748 2954.1538 2959.6778 2965.1328 2970.7527 2972.4040 3006.2556 3016.7718 3027.1779 3053.3126 3069.4720 3071.2090 3515.4161 3596.0295 3.1982 1.8754 3.5595 2.8400 2.2441 1.4227 2.0550 1.1297 3.4045 3.7645 2.7077 1.7614 1.3523 2.9227 1.0898 1.3524 2.3733 1.8737 1.2965 6.7071 1.5562 3.1426 2.0838 2.3689 2.3123 1.8925 1.5595 1.2965 1.4148 1.2613 1.1945 1.2626 1.1513 1.0771 1.3195 1.3081 1.5028 1.4207 1.2328 1.7182 1.0903 1.0815 1.0644 1.0475 1.0648 1.0825 1.0832 1.0550 1.0593 1.0607 1.0643 1.0363 1.0964 1.1046 1.1016 1.1019 1.1001 1.1000 1.0648 1.0669 0.0055 0.0051 0.0182 0.0250 0.0252 0.0439 0.0655 0.0410 0.1702 0.2225 0.2854 0.2358 0.1932 0.5047 0.3418 0.4824 0.9817 0.8734 0.6318 3.5841 0.9168 1.9275 1.2987 1.5731 1.5934 1.3765 1.1632 1.0791 1.1944 1.0998 1.1003 1.1863 1.1199 1.0565 1.3464 1.3898 1.6297 1.5968 1.4016 1.9994 1.3426 1.3564 1.3516 1.3460 1.3692 1.4121 5.5163 5.4244 5.4671 5.4946 5.5341 5.3947 5.8379 5.9228 5.9479 6.0523 6.1069 6.1131 7.7531 8.1285 1.6328 0.8042 2.9545 1.6289 6.6900 0.8938 2.4060 142.0938 9.0251 4.1906 6.7958 22.3714 135.3299 46.6342 7.1388 7.0406 12.0023 7.2814 4.7356 48.9677 16.2399 14.0560 63.2056 43.0978 4.0358 6.7908 1.4249 17.6704 6.0159 0.7781 26.4149 15.7015 8.6438 1.0307 15.3623 8.2348 1.5970 3.7134 12.2244 14.4317 3.2128 7.3592 0.2846 10.1284 5.3096 17.6801 31.5946 35.7428 11.2443 9.9260 108.5359 39.9058 17.3582 14.6403 55.6017 38.6806 87.0048 74.8103 14.9526 5.2818 8 8 6 6 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