Gaussian 09 GINC-KIMIK2025 CBGUSER 000006943 EM64L-G09RevD.01 14-Apr-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 124.09570000000001 0 1 AuxInfo=1/0/N:4,5,9,10,7,8,2,3,6,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22OCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-323.inp" -scrdir="/scratch/" chk=000006943.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 R22 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 6 22 3 4 5 11 6 7 12 13 14 15 16 17 8 9 18 10 19 10 20 21 1.3625 0.9725 1.4931 1.5398 1.5398 1.097 1.3948 1.3949 1.0953 1.0954 1.0958 1.0957 1.0955 1.0953 1.3948 1.3949 1.0865 1.395 1.0866 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 5 2 2 6 2 2 2 12 12 13 2 2 2 15 15 16 1 1 3 3 3 9 6 6 10 7 7 10 8 8 9 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 22 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 3 8 8 9 18 18 10 19 19 10 20 20 9 21 21 109.0569 112.4161 112.4155 109.9476 109.8904 105.8814 105.8816 120.7431 119.2585 119.9984 112.0437 110.5021 110.7889 107.643 107.8504 107.8494 110.7949 110.5095 112.0459 107.8486 107.8449 107.6328 120.7722 119.2216 120.0063 120.0034 121.3652 118.6314 119.9939 120.7982 119.2079 119.9956 120.0177 119.9867 120.0025 120.0087 119.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 4 4 5 5 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 2 2 7 7 2 2 6 6 1 1 3 3 3 3 18 18 6 6 19 19 7 7 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 8 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 8 1 8 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 -179.9973 0.0081 -117.7526 62.3023 117.6183 -62.3269 -0.0671 179.9878 -65.248 174.7183 55.2468 60.7603 -59.2734 -178.7449 174.6825 54.6488 -64.8227 -55.2555 -174.7347 65.2379 178.7358 59.2566 -60.7707 64.8138 -54.6655 -174.6928 0.0655 -179.94 -179.9898 0.0047 179.9408 -0.0356 -0.0047 -179.9812 179.9946 -0.0105 0.0 179.9949 0.0 -179.9926 179.9771 -0.0155 -0.0047 179.998 -179.9997 0.003 0.0047 -179.998 179.9973 -0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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= 3570 NPrTT= 18012 LenC2= 3475 LenP2D= 12521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.37D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00259 0.00857 0.01613 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02162 0.02187 0.03920 0.04597 0.05411 0.05424 0.05496 0.05516 0.05814 0.15073 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16207 0.16330 0.16805 0.18143 0.21580 0.22084 0.23047 0.25040 0.25240 0.28464 0.28540 0.33706 0.34054 0.34142 0.34156 0.34186 0.34191 0.34205 0.34526 0.35129 0.35228 0.35270 0.35302 0.40234 0.42554 0.42883 0.46426 0.46573 0.46789 0.51310 0.52950 RFO step: Lambda=-1.84406490D-06. 1 2 3 0.00129209 0.00000163 0.00000000 0.00000155 0.00000013 0.00000013 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 A37 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 2.66894 1.86911 2.89303 2.93384 2.93387 2.08666 2.68658 2.67727 2.09068 2.09045 2.08793 2.08793 2.09045 2.09068 2.67629 2.67011 2.07289 2.66665 2.07653 2.67086 2.06945 2.07026 1.92817 1.94276 1.94264 1.87496 1.93456 1.88295 1.88294 2.11673 2.12256 2.04389 1.94159 1.92644 1.93976 1.88137 1.88266 1.88998 1.93975 1.92647 1.94153 1.88998 1.88266 1.88141 2.04394 2.11727 2.12197 2.13239 2.06956 2.08124 2.09238 2.09475 2.09605 2.08593 2.09810 2.09915 2.08981 2.08965 2.10373 -3.14158 0.00002 -2.05844 1.08325 2.05706 -1.08443 -0.00065 3.14104 -1.08805 3.10745 1.01015 1.08419 -1.00350 -3.10080 -3.14101 1.05448 -1.04282 -1.01010 -3.10741 1.08805 3.10077 1.00346 -1.08426 1.04279 -1.05452 3.14094 0.00006 -3.14154 3.14156 -0.00004 3.14152 -0.00006 0.00002 -3.14156 -3.14158 0.00001 0.00003 -3.14157 0.00001 3.14159 -3.14159 -0.00001 0.00001 3.14158 -3.14158 0.00000 -0.00002 3.14159 3.14158 0.00001 0.00076 -0.00010 -0.00017 -0.00007 -0.00007 0.00004 -0.00027 -0.00007 -0.00002 -0.00009 -0.00005 -0.00005 -0.00009 -0.00002 -0.00008 0.00014 -0.00006 0.00016 -0.00009 -0.00013 -0.00001 -0.00004 -0.00015 -0.00005 -0.00004 0.00004 0.00008 -0.00001 -0.00002 -0.00004 -0.00004 0.00007 0.00012 0.00002 -0.00003 -0.00006 -0.00004 -0.00003 -0.00003 0.00002 0.00012 -0.00003 -0.00004 -0.00006 0.00006 -0.00015 0.00009 -0.00012 0.00016 -0.00004 -0.00005 0.00012 -0.00007 0.00009 -0.00004 -0.00005 -0.00008 0.00007 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00012 0.00024 -0.00016 -0.00016 -0.00012 -0.00004 -0.00004 -0.00009 -0.00003 -0.00008 -0.00008 -0.00003 -0.00009 -0.00035 -0.00015 0.00002 -0.00001 -0.00011 -0.00018 -0.00007 -0.00003 -0.00031 -0.00008 -0.00008 -0.00029 0.00025 0.00009 0.00009 0.00003 0.00028 -0.00031 -0.00020 0.00014 -0.00001 0.00000 0.00003 0.00004 -0.00001 0.00014 -0.00020 0.00004 0.00003 0.00000 -0.00017 -0.00017 0.00034 0.00009 -0.00012 0.00002 -0.00015 -0.00004 0.00019 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00011 0.00011 -0.00010 -0.00010 0.00001 0.00001 0.00082 0.00085 0.00071 0.00085 0.00088 0.00074 0.00116 0.00119 0.00105 -0.00071 -0.00085 -0.00081 -0.00074 -0.00088 -0.00084 -0.00105 -0.00119 -0.00115 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00148 -0.00018 -0.00056 -0.00020 -0.00020 0.00018 -0.00052 -0.00014 0.00003 -0.00023 -0.00010 -0.00010 -0.00023 0.00004 -0.00009 0.00038 -0.00014 0.00040 -0.00019 -0.00013 0.00000 -0.00009 -0.00108 -0.00050 -0.00048 0.00029 0.00028 0.00023 0.00023 -0.00007 -0.00017 0.00024 0.00095 0.00001 -0.00025 -0.00024 -0.00009 -0.00041 -0.00025 -0.00001 0.00096 -0.00041 -0.00009 -0.00025 0.00019 -0.00052 0.00034 -0.00055 0.00085 -0.00030 -0.00023 0.00073 -0.00050 0.00048 -0.00024 -0.00024 -0.00028 0.00030 -0.00003 -0.00002 -0.00002 -0.00011 -0.00012 0.00025 0.00024 0.00007 0.00005 -0.00318 -0.00350 -0.00282 -0.00397 -0.00429 -0.00361 -0.00339 -0.00371 -0.00303 0.00282 0.00350 0.00319 0.00362 0.00430 0.00399 0.00304 0.00373 0.00341 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00217 -0.00007 -0.00032 -0.00036 -0.00036 0.00006 -0.00056 -0.00017 -0.00006 -0.00027 -0.00018 -0.00018 -0.00027 -0.00006 -0.00044 0.00023 -0.00012 0.00039 -0.00030 -0.00032 -0.00006 -0.00012 -0.00139 -0.00058 -0.00056 0.00001 0.00053 0.00033 0.00032 -0.00004 0.00011 -0.00007 0.00076 0.00014 -0.00026 -0.00024 -0.00006 -0.00037 -0.00026 0.00014 0.00077 -0.00037 -0.00006 -0.00025 0.00002 -0.00070 0.00068 -0.00046 0.00073 -0.00027 -0.00039 0.00069 -0.00031 0.00052 -0.00028 -0.00024 -0.00029 0.00029 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00015 0.00014 0.00007 0.00006 -0.00236 -0.00264 -0.00210 -0.00312 -0.00341 -0.00286 -0.00223 -0.00252 -0.00198 0.00211 0.00266 0.00238 0.00288 0.00343 0.00315 0.00199 0.00254 0.00226 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 2.67111 1.86905 2.89271 2.93348 2.93351 2.08672 2.68602 2.67709 2.09062 2.09019 2.08775 2.08774 2.09019 2.09062 2.67585 2.67033 2.07277 2.66704 2.07623 2.67054 2.06939 2.07014 1.92678 1.94218 1.94208 1.87497 1.93509 1.88327 1.88326 2.11669 2.12267 2.04382 1.94235 1.92659 1.93950 1.88113 1.88260 1.88961 1.93949 1.92661 1.94230 1.88960 1.88260 1.88117 2.04396 2.11657 2.12265 2.13192 2.07029 2.08097 2.09200 2.09545 2.09574 2.08645 2.09782 2.09891 2.08952 2.08994 2.10372 3.14159 0.00000 -2.05844 1.08324 2.05721 -1.08429 -0.00057 3.14111 -1.09040 3.10480 1.00804 1.08107 -1.00690 -3.10366 3.13994 1.05196 -1.04480 -1.00799 -3.10475 1.09043 3.10366 1.00689 -1.08111 1.04478 -1.05198 -3.13998 0.00005 -3.14154 3.14156 -0.00004 3.14153 -0.00006 0.00003 -3.14157 -3.14157 0.00002 0.00002 -3.14157 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000763 0.000097 0.004786 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.915057e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 6 22 3 4 5 11 6 7 12 13 14 15 16 17 8 9 18 10 19 10 20 21 1.4123 0.9891 1.5309 1.5525 1.5525 1.1042 1.4217 1.4167 1.1063 1.1062 1.1049 1.1049 1.1062 1.1063 1.4162 1.413 1.0969 1.4111 1.0989 1.4134 1.0951 1.0955 -DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 3 3 3 4 4 5 2 2 6 2 2 2 12 12 13 2 2 2 15 15 16 1 1 3 3 3 9 6 6 10 7 7 10 8 8 9 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 22 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 15 16 17 16 17 17 3 8 8 9 18 18 10 19 19 10 20 20 9 21 21 110.4762 111.3121 111.3051 107.4275 110.8421 107.885 107.8842 121.2798 121.6138 117.1063 111.2449 110.3769 111.1398 107.7946 107.8685 108.2879 111.1392 110.3786 111.2415 108.2877 107.8687 107.7969 117.1092 121.3107 121.5801 122.1767 118.577 119.2463 119.8847 120.0204 120.0948 119.5151 120.2123 120.2726 119.7371 119.7283 120.5346 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 22 22 4 4 5 5 11 11 3 3 3 5 5 5 11 11 11 3 3 3 4 4 4 11 11 11 2 2 7 7 2 2 6 6 1 1 3 3 3 3 18 18 6 6 19 19 7 7 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 8 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 8 1 8 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 180.0008 0.0014 -117.9401 62.0656 117.8609 -62.1334 -0.0371 179.9685 -62.3405 178.0436 57.8772 62.1198 -57.4961 -177.6626 180.0332 60.4173 -59.7492 -57.8744 -178.0414 62.3408 177.6613 57.4943 -62.1235 59.7474 -60.4196 -180.0374 0.0037 -179.9969 179.9983 -0.0023 179.9959 -0.0037 0.0013 -179.9982 -179.9991 0.0005 0.0016 -179.9989 0.0005 179.9998 180.0 -0.0007 0.0003 -180.0006 180.0008 -0.0001 -0.0013 179.9996 179.9994 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13222 0.85952 0.94515 0.87868 1.17256 0.99985 1.31745 0.37745 0.21332 0.52200 1.17424 0.81410 0.72195 0.59089 0.86170 0.93681 0.85612 0.06036 0.19770 0.02107 1.17429 0.81391 0.75409 0.36289 0.91872 0.91781 0.79442 -0.15896 -0.23503 0.22560 1.17425 0.81430 0.72819 0.68057 0.91159 0.91431 0.88780 0.21177 0.21423 0.16811 1.17425 0.81430 0.72820 0.68055 0.91163 0.91432 0.88773 0.21182 0.21433 0.16794 1.17434 0.81384 0.77288 0.31121 0.95277 0.80149 0.82351 0.02264 0.01548 0.19727 1.17434 0.81399 0.75331 0.51815 0.93710 0.93529 0.76439 0.11069 0.13057 0.24224 1.17428 0.81408 0.74522 0.52239 0.91032 0.93491 0.81466 0.07124 0.16422 0.28441 1.17434 0.81413 0.75058 0.51824 0.92268 0.93684 0.77755 -0.00215 0.13552 0.25224 1.17438 0.81413 0.75568 0.50514 0.94502 0.91617 0.76298 0.13450 -0.02498 0.23945 0.51935 0.22409 0.51640 0.27493 0.51559 0.26995 0.51477 0.25625 0.51480 0.25619 0.51558 0.26997 0.51638 0.27496 0.52097 0.23514 0.51953 0.26471 0.52102 0.25101 0.52058 0.25023 0.49271 0.15016 -1.1401 -0.6147 -0.0021 1.2953 -55.0333 -53.5311 -64.4344 4.8371 0.0016 0.0017 2.6330 4.1352 -6.7681 4.8371 0.0016 0.0017 -31.2948 -15.1030 0.0111 -25.3417 -7.7223 -0.0111 -2.4316 -4.7432 -0.0054 0.0000 -1163.3951 -457.8488 -239.4176 -22.8341 0.0109 31.4073 -0.0022 -0.0045 -0.0096 -272.5290 -265.9035 -141.1413 -0.0127 -0.0001 -4.3394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:4,5,9,10,7,8,2,3,6,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22OCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860609 0.000000 2.417817 1.530924 0.000000 3.949118 1.552523 2.545926 0.000000 3.948051 1.552537 2.545831 2.556535 0.000000 1.412344 2.573914 1.421678 3.639078 3.638399 0.000000 3.700048 2.573864 1.416748 3.156886 3.157332 2.421532 0.000000 2.465636 3.882756 2.477035 4.827225 4.826626 1.416232 2.809407 0.000000 4.229889 3.883212 2.477030 4.471731 4.471947 2.817830 1.412959 2.442829 0.000000 3.747924 4.394805 2.863882 5.166072 5.165847 2.447145 2.441659 1.411129 1.413356 0.000000 2.306315 1.104212 2.139064 2.163924 2.163927 2.604807 3.448189 4.019559 4.616094 4.840951 0.000000 4.721048 2.208867 2.833939 1.106341 2.836944 4.114989 2.916087 5.114462 4.201915 5.150119 3.096838 0.000000 4.604762 2.197738 3.505191 1.106220 2.786411 4.536882 4.184279 5.811471 5.537479 6.230956 2.507505 1.787665 0.000000 3.807784 2.206436 2.796451 1.104882 3.524502 3.580114 3.460787 4.672615 4.581303 5.092135 2.513906 1.787425 1.792079 0.000000 3.805869 2.206442 2.796298 3.524494 1.104883 3.578922 3.461491 4.671549 4.581671 5.091745 2.513888 3.858820 3.797436 4.381446 0.000000 4.603882 2.197772 3.505138 2.786428 1.106220 4.536362 4.184617 5.810993 5.537654 6.230779 2.507547 3.166180 2.558310 3.797468 1.792078 0.000000 4.720058 2.208838 2.833771 2.836927 1.106342 4.114286 2.916502 5.113786 4.202063 5.149792 3.096813 2.669321 3.166196 3.858791 1.787428 1.787693 0.000000 4.580451 2.764987 2.167294 3.013468 3.014484 3.416391 1.096925 3.906317 2.171212 3.432209 3.815125 2.433490 3.936120 3.528449 3.529949 3.936889 2.434727 0.000000 2.711998 4.757282 3.467511 5.724177 5.723376 2.184118 3.908234 1.098851 3.440352 2.180326 4.697057 6.109357 6.660793 5.471514 5.470069 6.660128 6.108491 5.005152 0.000000 5.324858 4.753497 3.463142 5.180197 5.180639 3.912901 2.180131 3.437692 1.095107 2.181134 5.584655 4.705825 6.226955 5.328159 5.328907 6.227317 4.706247 2.499964 4.348856 0.000000 4.635122 5.490317 3.959397 6.226223 6.225979 3.438750 3.439569 2.173640 2.184287 1.095536 5.913566 6.161333 7.302318 6.098977 6.098552 7.302118 6.160983 4.342852 2.505392 2.522012 0.000000 0.989092 3.846182 3.254997 4.893785 4.892617 1.987553 4.406789 2.510378 4.682484 3.912908 3.269081 5.651241 5.553319 4.649961 4.647835 5.552325 5.650124 5.371984 2.329382 5.763215 4.626343 0.000000 1.9924216 1.0514427 0.8115297 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= 123 123 123 123 124 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 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= 3570 NPrTT= 18012 LenC2= 3474 LenP2D= 12474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.90D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.561977746450 -424.637859682398 -0.075881935948 -424.791141223394 -0.153281540996 -424.794694502259 -0.003553278865 -424.800969432482 -0.006274930223 -424.801351716852 -0.000382284370 -424.801357443049 -0.000005726197 -424.801359306913 -0.000001863864 -424.801393102450 -0.000033795537 -424.801393108765 -0.000000006316 -424.801393180268 -0.000000071502 -424.801393202701 -0.000000022433 -424.801393205749 -0.000000003048 -424.801393205847 -0.000000000097 -424.801393205860 -0.000000000013 -424.801393205858 0.000000000002 -424.801393206 16 4.232190140206e+02 -2.025703981975e+03 6.592987243857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106365. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.48565794e-01 -2.41838869e-01 -8.44019167e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026930854 -0.022514540 0.000001374 0.021988420 -0.005523137 0.000033370 0.019068039 0.000972510 -0.000052708 -0.001267499 -0.000653701 0.003106116 -0.001236813 -0.000585735 -0.003084127 -0.016604887 0.016610754 0.000018777 -0.007570749 0.005121948 -0.000015105 -0.012962480 0.002257925 -0.000003081 -0.004636175 0.014353508 0.000007160 -0.010812129 0.000370473 0.000001633 -0.003447925 -0.006462679 0.000004312 -0.001046027 0.007076848 0.000018423 0.006678354 -0.001420252 -0.000380336 -0.002425236 -0.001820756 0.005535230 -0.002455574 -0.001852144 -0.005566639 0.006654781 -0.001430367 0.000386142 -0.001055835 0.007040277 -0.000012022 0.006434575 0.002266530 0.000009427 -0.004904789 -0.007410937 -0.000000202 -0.002700425 0.005993527 0.000001515 -0.006449353 0.000536092 -0.000005263 -0.008179127 -0.012926145 -0.000003997 0.026930854 0.007843436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.809289085497 -424.809330357448 -0.000041271951 -424.809323832707 0.000006524741 -424.809336878856 -0.000013046148 -424.809337110699 -0.000000231843 -424.809337127589 -0.000000016891 -424.809337130895 -0.000000003305 -424.809337130983 -0.000000000088 -424.809337131007 -0.000000000025 -424.809337131001 0.000000000006 -424.809337131 10 4.225590029818e+02 -2.009393528858e+03 6.515840129505e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104900. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O 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 -18.790018 -9.962688 -9.906378 -9.906044 -9.905178 -9.899780 -9.897878 -9.897570 -9.876161 -9.876149 -0.966687 -0.773270 -0.718683 -0.666965 -0.657060 -0.605393 -0.566311 -0.548249 -0.501691 -0.484572 -0.436225 -0.414766 -0.391099 -0.380804 -0.373104 -0.366468 -0.339689 -0.338369 -0.328951 -0.317626 -0.313391 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1.347998 1.462823 1.632196 1.364138 1.524101 1.237755 1.335966 1.221438 1.229611 1.055927 1.098403 1.544714 1.230077 1.052104 1.327681 1.777188 1.300022 1.331835 1.426315 1.400622 1.198903 1.630843 1.401612 1.605166 1.480934 1.491768 1.091251 1.679721 1.058161 1.138060 1.072139 1.128239 1.322475 0.884763 1.906452 1.460017 1.419895 1.030144 1.044623 1.105765 1.296032 0.895227 1.355562 1.265452 1.367723 1.358731 1.196011 1.450855 1.589428 1.479565 1.180727 1.400550 1.296349 2.039982 1.686225 2.124102 1.660426 2.262718 1.970529 1.968845 1.869638 2.219377 2.361954 2.168040 1.726849 1.695429 1.700447 2.217912 1.992346 1.995049 3.251483 2.198541 2.232359 2.453569 2.665042 2.582831 2.509066 3.091520 2.994106 3.030345 2.935740 3.173446 2.850874 2.738180 2.944965 2.638808 2.765470 2.785425 2.559082 2.566218 2.629603 2.927814 2.791561 2.737773 2.530234 2.696069 2.806872 2.906235 5.070974 57.408802 57.408783 57.409128 57.400268 57.397152 57.394863 57.393415 57.388634 57.383127 105.845777 4.225590029818D+02 PT370.300S 2017-04-14T09:56:15.000+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 C C C C C C C C C H H H H H H H H H H H H -0.418197 -0.234942 0.432253 -0.705118 -0.705076 0.114566 -0.380066 -0.435720 -0.279966 -0.222463 0.256553 0.208664 0.214462 0.228980 0.229010 0.214449 0.208669 0.243888 0.215758 0.227970 0.229193 0.357132 0.00000 -9.89978 -9.89788 -9.89757 -9.87616 -9.87615 -0.96669 -0.77327 -0.71868 -0.66696 -0.65706 -0.60539 -0.56631 -0.54825 -0.50169 -0.48457 -0.43622 -0.41477 -0.39110 -0.38080 -0.37310 -0.36647 -0.33969 -0.33837 -0.32895 -0.31763 -0.31339 -0.29157 -0.28408 -0.27811 -0.26928 -0.21712 -0.19170 -0.03503 -0.02098 0.03331 0.09146 0.09849 0.10085 0.12416 0.12795 0.13343 0.14322 0.15402 0.16309 0.17224 0.18123 0.19102 0.19551 0.20062 0.20103 0.22542 0.22587 0.25176 0.26199 0.27679 0.28005 0.28547 0.29396 0.31082 0.32970 0.33870 0.34224 0.35335 0.36430 0.37475 0.38491 0.40091 0.40274 0.41922 0.42878 0.43302 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O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79002 -9.96269 -9.90638 -9.90604 -9.90518 -9.89978 -9.89788 -9.89757 -9.87616 -9.87615 -0.96669 -0.77327 -0.71868 -0.66696 -0.65706 -0.60539 -0.56631 -0.54825 -0.50169 -0.48457 -0.43622 -0.41477 -0.39110 -0.38080 -0.37310 -0.36647 -0.33969 -0.33837 -0.32895 -0.31763 -0.31339 -0.29157 -0.28408 -0.27811 -0.26928 -0.21712 -0.19170 -0.03503 -0.02098 0.03331 0.09146 0.09849 0.10085 0.12416 0.12795 0.13343 0.14322 0.15402 0.16309 0.17224 0.18123 0.19102 0.19551 0.20062 0.20103 0.22542 0.22587 0.25176 0.26199 0.27679 0.28005 0.28547 0.29396 0.31082 0.32970 0.33870 0.34224 0.35335 0.36430 0.37475 0.38491 0.40091 0.40274 0.41922 0.42878 0.43302 0.44866 0.46891 0.47822 0.48023 0.50249 0.53747 0.54757 0.56232 0.61130 0.62199 0.65471 0.67845 0.72232 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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0.14060 0.28503 1.17438 0.81416 0.75051 0.52913 0.91069 0.93012 0.77388 0.00469 0.12977 0.25556 1.17442 0.81416 0.75547 0.52253 0.93809 0.90583 0.75853 0.12835 -0.02638 0.24461 0.51491 0.22589 0.51189 0.28202 0.51113 0.27777 0.51091 0.26107 0.51091 0.26107 0.51113 0.27777 0.51189 0.28200 0.51685 0.25278 0.51354 0.27311 0.51618 0.25975 0.51601 0.25847 0.48481 0.16051 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 C C C C C C C C C H H H H H H H H H H H H -0.445959 -0.221572 0.413467 -0.694446 -0.694418 0.098776 -0.371018 -0.393956 -0.272904 -0.215599 0.259197 0.206092 0.211099 0.228017 0.228023 0.211094 0.206114 0.230370 0.213351 0.224065 0.225524 0.354684 0.00000 -4.38193728e-01 -2.36078386e-01 -6.47176267e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1138 -0.6001 -0.0002 1.2651 -54.9044 -53.1988 -64.7859 4.6534 0.0003 0.0004 2.7253 4.4309 -7.1562 4.6534 0.0003 0.0004 -31.3862 -18.3263 0.0352 -25.4802 -7.0237 0.0108 -1.4798 -5.0077 0.0082 -0.0022 -1202.5471 -457.1999 -244.2422 -16.7448 0.0514 36.3930 -0.0413 0.0645 -0.0406 -282.7979 -275.5837 -144.7833 -0.0148 0.0182 -2.0782 0 -424.8093371 3.682E-9 2.005E-4 2.0261694,3.2942854,-5.3204548,3.4596973,0.0001916,0.0002695 C01 [X(C9H12O1)] -0.4381937 -0.2360784 -0.0000647 @ 0.000234413 -0.000840049 -0.000000751 -0.000058262 -0.000033527 -0.000001600 -0.000190808 -0.000166054 0.000001104 -0.000082698 0.000009470 -0.000111668 -0.000082912 0.000009085 0.000112130 -0.000115732 0.001067874 0.000001579 0.000427686 0.000032197 -0.000001335 0.000184012 -0.000410618 -0.000000469 -0.000161724 -0.000185438 0.000001010 -0.000144387 0.000262684 -0.000001292 0.000047128 -0.000037734 -0.000000533 0.000064212 -0.000017352 0.000056758 -0.000089977 0.000004918 0.000041421 0.000028370 0.000009387 -0.000039448 0.000028512 0.000009481 0.000039875 -0.000090328 0.000005225 -0.000040569 0.000065297 -0.000016871 -0.000057242 -0.000107485 0.000011106 0.000000119 -0.000021329 0.000134707 0.000000183 0.000007458 -0.000007930 -0.000000154 0.000047635 0.000032415 0.000000332 0.000010920 0.000127023 0.000000549 124.09570000000001 AuxInfo=1/0/N:4,5,9,10,7,8,2,3,6,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22OCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000006943 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:4,5,9,10,7,8,2,3,6,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22OCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8476.inp" -scrdir="/scratch/" chk=000006943-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 000006943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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| 0.001097 0.000203 0.005006 0.001691 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.468604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.4411757860 124 288 124 37 37 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 0 124.09570000000001 AuxInfo=1/0/N:4,5,9,10,7,8,2,3,6,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22OCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860609 0.000000 2.417817 1.530925 0.000000 3.949118 1.552522 2.545926 0.000000 3.948052 1.552537 2.545831 2.556535 0.000000 1.412344 2.573915 1.421678 3.639077 3.638399 0.000000 3.700049 2.573864 1.416747 3.156886 3.157331 2.421532 0.000000 2.465636 3.882757 2.477035 4.827225 4.826626 1.416232 2.809407 0.000000 4.229889 3.883212 2.477029 4.471731 4.471946 2.817831 1.412958 2.442830 0.000000 3.747924 4.394805 2.863881 5.166072 5.165846 2.447145 2.441658 1.411129 1.413356 0.000000 2.306316 1.104212 2.139065 2.163925 2.163927 2.604807 3.448189 4.019559 4.616094 4.840951 0.000000 4.721049 2.208867 2.833939 1.106341 2.836944 4.114989 2.916087 5.114463 4.201914 5.150119 3.096838 0.000000 4.604762 2.197737 3.505191 1.106220 2.786412 4.536881 4.184279 5.811471 5.537478 6.230955 2.507505 1.787665 0.000000 3.807785 2.206436 2.796451 1.104882 3.524502 3.580114 3.460787 4.672616 4.581302 5.092135 2.513906 1.787425 1.792079 0.000000 3.805869 2.206442 2.796298 3.524494 1.104882 3.578922 3.461491 4.671549 4.581671 5.091745 2.513887 3.858820 3.797436 4.381446 0.000000 4.603882 2.197772 3.505138 2.786428 1.106220 4.536361 4.184617 5.810992 5.537654 6.230778 2.507546 3.166180 2.558310 3.797468 1.792077 0.000000 4.720059 2.208838 2.833772 2.836928 1.106341 4.114286 2.916503 5.113787 4.202064 5.149791 3.096813 2.669322 3.166196 3.858791 1.787427 1.787692 0.000000 4.580451 2.764988 2.167294 3.013468 3.014484 3.416392 1.096926 3.906318 2.171212 3.432209 3.815126 2.433490 3.936119 3.528449 3.529949 3.936889 2.434727 0.000000 2.711997 4.757282 3.467510 5.724176 5.723376 2.184118 3.908233 1.098850 3.440352 2.180326 4.697057 6.109357 6.660792 5.471513 5.470069 6.660127 6.108491 5.005152 0.000000 5.324858 4.753498 3.463142 5.180197 5.180638 3.912901 2.180131 3.437692 1.095107 2.181134 5.584656 4.705826 6.226955 5.328159 5.328907 6.227317 4.706248 2.499965 4.348856 0.000000 4.635123 5.490317 3.959397 6.226223 6.225978 3.438750 3.439568 2.173641 2.184287 1.095536 5.913566 6.161333 7.302317 6.098976 6.098552 7.302118 6.160983 4.342852 2.505392 2.522012 0.000000 0.989091 3.846182 3.254996 4.893784 4.892617 1.987552 4.406788 2.510377 4.682484 3.912908 3.269081 5.651241 5.553319 4.649960 4.647835 5.552324 5.650123 5.371984 2.329382 5.763214 4.626343 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:4,5,9,10,7,8,2,3,6,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22OCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s6;s7;s8s9;s2;s4;s4;s4;s5;s5;s5;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9924213 1.0514428 0.8115297 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= 3570 NPrTT= 18012 LenC2= 3474 LenP2D= 12474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.90D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.586486422245 -424.653486807838 -0.067000385593 -424.797528032260 -0.144041224422 -424.802034403220 -0.004506370960 -424.808840224672 -0.006805821452 -424.809312843021 -0.000472618350 -424.809322330636 -0.000009487614 -424.809324948179 -0.000002617543 -424.809360500057 -0.000035551878 -424.809360504434 -0.000000004377 -424.809360597012 -0.000000092578 -424.809360625479 -0.000000028467 -424.809360628876 -0.000000003397 -424.809360629075 -0.000000000199 -424.809360629091 -0.000000000016 -424.809360629099 -0.000000000008 -424.809360629 16 4.225588558167e+02 -2.009393237669e+03 6.515838454368e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31105356. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31104712. 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= 7750 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= 4.67D-15 1.45D-09 XBig12= 2.06D+02 9.49D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 4.85D+01 1.31D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 2.13D-01 7.24D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 7.07D-05 8.92D-04. 35 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 5.01D-09 8.48D-06. 5 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 3.51D-13 7.01D-08. 2 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 2.77D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.481 1.075 106.871 -0.003 -0.006 61.128 216.213 6.329 219.708 -0.009 -0.025 88.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT459S 2017-04-14T09:57:25.000+02:00 -18.79002 -9.96270 -9.90638 -9.90605 -9.90518 -9.89979 -9.89788 -9.89758 -9.87616 -9.87615 -0.96669 -0.77328 -0.71869 -0.66697 -0.65706 -0.60539 -0.56631 -0.54825 -0.50169 -0.48457 -0.43623 -0.41477 -0.39110 -0.38081 -0.37310 -0.36647 -0.33969 -0.33837 -0.32895 -0.31763 -0.31339 -0.29157 -0.28408 -0.27811 -0.26928 -0.21712 -0.19170 -0.03504 -0.02098 0.03331 0.09145 0.09848 0.10084 0.12416 0.12795 0.13343 0.14322 0.15402 0.16309 0.17224 0.18122 0.19102 0.19551 0.20062 0.20103 0.22542 0.22585 0.25176 0.26198 0.27678 0.28002 0.28547 0.29394 0.31081 0.32970 0.33869 0.34222 0.35335 0.36430 0.37475 0.38489 0.40091 0.40271 0.41916 0.42877 0.43301 0.44864 0.46890 0.47822 0.48023 0.50246 0.53748 0.54757 0.56232 0.61130 0.62199 0.65470 0.67845 0.72233 0.74035 0.74911 0.77051 0.85730 0.90738 0.92476 0.92854 0.95896 0.96543 0.97504 1.03518 1.06918 1.08175 1.10761 1.11440 1.13633 1.15340 1.19646 1.19979 1.22524 1.23754 1.28917 1.39904 1.47698 1.71973 22.30578 22.53653 22.57172 22.58963 22.63095 22.66766 22.68137 22.70423 22.78517 41.52134 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 C C C C C C C C C H H H H H H H H H H H H -0.445941 -0.221585 0.413345 -0.694397 -0.694370 0.098749 -0.371004 -0.393948 -0.272888 -0.215562 0.259195 0.206083 0.211091 0.228014 0.228020 0.211085 0.206105 0.230373 0.213357 0.224069 0.225522 0.354686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.091254 0.037611 0.413345 -0.049210 -0.049159 0.098749 -0.140631 -0.180591 -0.048819 0.009960 0.00000 -4.44366300e-01 2.24290831e-01 5.34435689e-05 1.23480673e+02 1.07479497e+00 1.06870517e+02 -2.61089638e-03 -5.64391538e-03 6.11276822e+01 -5.8497 -0.0005 0.0003 0.0004 4.3401 10.7712 31.4563 111.5436 188.5282 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 30.8004 111.5430 188.5281 203.2332 216.1921 244.6666 268.6676 336.8625 356.4196 393.7313 476.9777 498.0745 505.5493 562.7679 581.8802 712.1096 743.0884 751.5416 806.4378 841.7365 890.3547 919.8064 929.8488 954.0366 970.2726 1029.6291 1063.4699 1069.7194 1116.1568 1145.2594 1161.0570 1171.2735 1204.9077 1243.1970 1287.1904 1324.2449 1352.3249 1375.3848 1391.0367 1398.2496 1439.0732 1466.2529 1467.2657 1477.4276 1481.9937 1494.9062 1602.4652 1611.7804 2970.7487 2973.8017 3031.9799 3062.2309 3073.5555 3075.8113 3081.3400 3104.1212 3119.2040 3139.2888 3162.6181 3582.4030 2.9282 3.3944 2.6070 1.5979 1.6779 1.2132 2.6825 2.6543 1.2145 2.8367 3.0248 4.1566 3.9857 3.5730 4.5406 3.5964 2.9602 1.3761 5.8043 1.4554 2.6016 1.1898 1.3804 1.4406 1.3113 2.2039 2.6028 1.4923 2.7031 1.6206 1.3461 1.0788 1.8442 2.6919 1.6868 1.2889 1.4978 1.1934 1.6047 2.4086 2.2891 1.0501 1.0454 1.0505 1.2543 1.8746 6.3365 6.6547 1.0348 1.0353 1.0861 1.1000 1.0981 1.1004 1.0989 1.0885 1.0878 1.0919 1.1003 1.0659 0.0016 0.0249 0.0546 0.0389 0.0462 0.0428 0.1141 0.1775 0.0909 0.2591 0.4055 0.6075 0.6002 0.6667 0.9058 1.0745 0.9631 0.4579 2.2240 0.6075 1.2151 0.5931 0.7032 0.7725 0.7274 1.3766 1.7344 1.0061 1.9841 1.2523 1.0691 0.8720 1.5775 2.4513 1.6466 1.3317 1.6139 1.3301 1.8295 2.7745 2.7930 1.3302 1.3261 1.3510 1.6231 2.4682 9.5869 10.1857 5.3806 5.3942 5.8826 6.0776 6.1120 6.1338 6.1475 6.1797 6.2359 6.3399 6.4841 8.0598 0.1346 2.3564 1.6476 0.2489 0.5850 0.7259 0.9251 20.7256 114.9304 4.9402 15.1822 9.7605 0.2513 0.2221 1.2048 3.7598 6.6089 91.5914 23.9480 0.0109 5.8481 3.3092 1.0110 0.0266 0.0028 19.7794 78.0752 8.2354 2.8358 98.5625 15.2232 1.3559 11.7119 38.6117 35.1552 0.4849 1.6383 15.4720 1.7834 16.2629 37.1380 6.1068 0.0650 15.3156 0.6452 42.8892 19.1678 4.5071 33.4815 37.0357 1.0493 0.1713 97.4801 26.1442 38.4164 19.0605 7.9945 23.4788 24.5717 26.1483 8 6 6 6 6 6 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