Gaussian 09 GINC-KIMIK2123 CBGUSER 000025402 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:4,7,5,2,6,1,3/CRV:5.3,7.3/rA:21CCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9194.inp" -scrdir="/scratch/" chk=000025402.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 000025402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 (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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 2 3 8 9 4 10 11 5 6 12 13 14 15 16 17 7 18 19 20 21 1.5302 1.5117 1.0979 1.0971 1.5209 1.0968 1.0964 1.5063 1.3469 1.0945 1.0946 1.0946 1.0925 1.0947 1.0959 1.4948 1.0887 1.0939 1.0921 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 1 4 4 10 1 1 5 2 2 2 12 12 13 3 3 3 15 15 16 3 3 7 6 6 6 19 19 20 1 1 1 1 1 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 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 6 6 12 13 14 13 14 14 15 16 17 16 17 17 7 18 18 19 20 21 20 21 21 112.0914 109.0878 110.5663 109.3413 109.6616 105.8946 111.3815 110.0518 110.285 109.1051 108.8855 107.0197 115.263 124.3832 120.3424 110.2578 110.9987 110.9903 108.0808 108.0777 108.3301 113.9734 110.0655 110.1488 108.7297 105.7691 107.9117 127.4913 117.6865 114.8205 110.1262 113.7866 109.1254 109.1729 107.9078 106.5078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 9 9 9 2 2 8 8 9 9 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 1 1 5 5 3 3 3 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 10 11 4 10 11 4 10 11 5 6 5 6 5 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 7 18 7 18 19 20 21 19 20 21 -178.9908 59.8728 -57.9733 59.7652 -61.3713 -179.2173 -56.2983 -177.4348 64.7192 88.1771 -93.0498 -150.7249 28.0482 -35.0266 143.7465 -179.9264 -60.1895 60.346 -58.2386 61.4983 -177.9662 58.2412 177.9781 -61.4864 -159.6127 77.9382 -40.9296 21.5605 -100.8886 140.2436 -178.71 1.7955 0.0044 -179.4901 -100.9055 22.0356 140.82 78.6013 -158.4576 -39.6732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2424 LenP2D= 8777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.98D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00110 0.00268 0.00373 0.00515 0.01312 0.01641 0.02887 0.03629 0.04094 0.04942 0.05479 0.05542 0.05607 0.06921 0.07090 0.07234 0.07351 0.08366 0.09504 0.12127 0.13024 0.15884 0.15996 0.15999 0.16003 0.16033 0.16040 0.16071 0.16095 0.16125 0.16865 0.21046 0.22154 0.24517 0.25031 0.28995 0.30115 0.31059 0.31495 0.32642 0.33795 0.33980 0.34035 0.34098 0.34178 0.34181 0.34235 0.34281 0.34310 0.34366 0.34448 0.34607 0.34716 0.35439 0.37433 0.62183 RFO step: Lambda=-3.25773759D-08. 1 2 3 0.00235748 0.00000245 0.00000000 0.00000183 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.93711 2.88486 2.09382 2.10144 2.91757 2.09371 2.09305 2.87224 2.58026 2.08920 2.09101 2.09152 2.08287 2.09360 2.09371 2.86080 2.08222 2.09429 2.08435 2.09369 1.99533 1.89443 1.88282 1.91286 1.91193 1.86160 1.95754 1.90097 1.91566 1.91817 1.90809 1.86090 2.01664 2.09828 2.16826 1.94587 1.93740 1.93701 1.88159 1.88169 1.87752 1.96939 1.92803 1.94291 1.88300 1.87514 1.86079 2.23972 2.04256 2.00089 1.93326 1.97169 1.93473 1.87701 1.86045 1.88205 3.12187 0.99466 -1.03666 0.98076 -1.14644 3.10542 -1.03006 3.12592 1.09460 1.10565 -2.03804 -3.04648 0.09301 -1.00962 2.12987 -3.13737 -1.03925 1.04783 -1.02001 1.07811 -3.11800 1.01684 3.11496 -1.08115 2.94721 0.83783 -1.22602 -0.19218 -2.30157 1.91777 3.13471 -0.00200 -0.00918 3.13731 -2.08009 0.02693 2.14151 1.05671 -3.11945 -1.00487 -0.00006 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00014 0.00001 0.00002 0.00009 -0.00001 0.00003 0.00004 0.00012 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00003 0.00003 -0.00001 0.00012 0.00027 0.00003 -0.00003 -0.00025 -0.00016 0.00014 0.00015 -0.00008 -0.00012 -0.00004 -0.00007 0.00001 0.00013 -0.00014 -0.00006 -0.00003 0.00007 0.00001 0.00000 0.00001 -0.00012 0.00014 -0.00021 0.00002 0.00011 0.00008 -0.00017 0.00010 0.00006 0.00014 -0.00008 -0.00012 -0.00004 0.00005 0.00005 -0.00029 -0.00033 -0.00029 -0.00053 -0.00058 -0.00054 -0.00050 -0.00055 -0.00051 -0.00290 -0.00327 -0.00249 -0.00285 -0.00284 -0.00321 0.00043 0.00038 0.00042 0.00063 0.00058 0.00063 0.00046 0.00041 0.00045 -0.00003 -0.00007 -0.00013 0.00036 0.00032 0.00026 0.00054 0.00060 0.00014 0.00020 0.00275 0.00275 0.00267 0.00270 0.00269 0.00262 -0.00017 0.00006 0.00001 0.00001 0.00007 0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00014 -0.00008 0.00006 -0.00006 -0.00001 -0.00005 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00006 0.00011 -0.00004 0.00004 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00007 0.00000 0.00003 0.00000 0.00002 0.00017 -0.00008 -0.00009 -0.00006 0.00009 -0.00002 0.00002 -0.00002 -0.00002 -0.00032 -0.00031 -0.00032 -0.00027 -0.00026 -0.00027 -0.00020 -0.00018 -0.00019 -0.00011 -0.00034 -0.00017 -0.00040 -0.00027 -0.00050 -0.00049 -0.00049 -0.00048 -0.00048 -0.00047 -0.00047 -0.00052 -0.00051 -0.00051 0.00022 0.00021 0.00023 0.00046 0.00045 0.00047 0.00022 0.00027 -0.00004 0.00002 0.00087 0.00092 0.00095 0.00082 0.00087 0.00089 -0.00031 0.00007 0.00003 0.00010 0.00006 0.00005 0.00004 0.00012 -0.00005 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00006 0.00002 0.00003 0.00001 -0.00002 0.00025 0.00019 0.00009 -0.00010 -0.00025 -0.00021 0.00014 0.00018 -0.00005 -0.00015 -0.00005 -0.00008 -0.00004 0.00007 -0.00003 -0.00010 0.00001 0.00010 0.00002 0.00000 -0.00002 -0.00010 0.00007 -0.00021 0.00005 0.00010 0.00010 0.00000 0.00003 -0.00003 0.00008 0.00001 -0.00014 -0.00001 0.00003 0.00003 -0.00061 -0.00064 -0.00061 -0.00080 -0.00083 -0.00081 -0.00070 -0.00073 -0.00070 -0.00301 -0.00361 -0.00265 -0.00326 -0.00311 -0.00371 -0.00007 -0.00010 -0.00006 0.00015 0.00011 0.00016 -0.00006 -0.00010 -0.00005 0.00019 0.00014 0.00010 0.00082 0.00077 0.00073 0.00076 0.00087 0.00011 0.00022 0.00363 0.00367 0.00362 0.00352 0.00356 0.00351 2.93680 2.88493 2.09385 2.10154 2.91762 2.09377 2.09308 2.87236 2.58022 2.08920 2.09102 2.09152 2.08288 2.09359 2.09366 2.86086 2.08224 2.09432 2.08436 2.09367 1.99559 1.89462 1.88291 1.91277 1.91167 1.86139 1.95768 1.90115 1.91561 1.91802 1.90805 1.86082 2.01660 2.09835 2.16823 1.94576 1.93740 1.93711 1.88161 1.88169 1.87750 1.96929 1.92810 1.94270 1.88305 1.87524 1.86089 2.23973 2.04259 2.00086 1.93334 1.97170 1.93460 1.87699 1.86048 1.88208 3.12126 0.99402 -1.03727 0.97996 -1.14727 3.10462 -1.03076 3.12519 1.09390 1.10264 -2.04165 -3.04913 0.08976 -1.01273 2.12616 -3.13743 -1.03935 1.04777 -1.01986 1.07822 -3.11784 1.01678 3.11486 -1.08120 2.94740 0.83796 -1.22592 -0.19137 -2.30081 1.91850 3.13547 -0.00112 -0.00907 3.13752 -2.07646 0.03060 2.14514 1.06023 -3.11589 -1.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.008055 0.002357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140622e-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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 2 3 8 9 4 10 11 5 6 12 13 14 15 16 17 7 18 19 20 21 1.5543 1.5266 1.108 1.112 1.5439 1.1079 1.1076 1.5199 1.3654 1.1056 1.1065 1.1068 1.1022 1.1079 1.1079 1.5139 1.1019 1.1082 1.103 1.1079 -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 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 2 2 2 3 3 8 1 1 1 4 4 10 1 1 5 2 2 2 12 12 13 3 3 3 15 15 16 3 3 7 6 6 6 19 19 20 1 1 1 1 1 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 7 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 6 6 12 13 14 13 14 14 15 16 17 16 17 17 7 18 18 19 20 21 20 21 21 114.3241 108.5427 107.8779 109.599 109.5455 106.6618 112.1586 108.9178 109.7592 109.9031 109.3257 106.6218 115.5451 120.2224 124.2323 111.4899 111.0046 110.9826 107.8072 107.8129 107.574 112.8375 110.4678 111.3205 107.8881 107.4377 106.6154 128.3267 117.0301 114.6426 110.7678 112.9697 110.8521 107.5445 106.5958 107.8333 -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 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 3 3 3 8 8 8 9 9 9 2 2 8 8 9 9 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 1 1 5 5 3 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 4 10 11 4 10 11 4 10 11 5 6 5 6 5 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 7 18 7 18 19 20 21 19 20 178.8697 56.9897 -59.3963 56.1936 -65.6863 177.9276 -59.0179 179.1021 62.7161 63.3493 -116.7711 -174.5504 5.3293 -57.8469 122.0327 -179.7579 -59.5445 60.0364 -58.4423 61.7711 -178.648 58.2605 178.4739 -61.9452 168.863 48.0038 -70.2457 -11.0112 -131.8704 109.8801 179.6055 -0.1143 -0.5259 179.7543 -119.1801 1.543 122.6998 60.5453 -178.7316 -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 84.0749 AuxInfo=1/0/N:4,7,5,2,6,1,3/CRV:5.3,7.3/rA:21CCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530153 0.000000 1.511728 2.523210 0.000000 2.520222 1.520930 3.869656 0.000000 2.549113 3.346081 1.506321 4.657539 0.000000 2.529663 3.394642 1.346902 4.743168 2.476485 0.000000 3.949232 4.746186 2.549381 6.167794 3.019787 1.494791 0.000000 1.097910 2.155350 2.142457 2.752092 3.425239 2.687860 4.163244 0.000000 1.097109 2.173585 2.145936 2.747297 2.643350 3.336562 4.640511 1.751805 0.000000 2.166845 1.096808 2.774758 2.146672 3.804515 3.229301 4.507176 2.499006 3.079406 0.000000 2.169491 1.096392 2.763380 2.143547 3.094752 3.774052 4.933360 3.068813 2.545691 1.763243 0.000000 3.471449 2.159597 4.675241 1.094483 5.384789 5.485822 6.846194 3.752236 3.757296 2.471965 2.468424 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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 1 C 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 H 1S|2S|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 1.17425 0.81416 0.72561 0.66569 0.87399 0.92859 0.88617 0.07871 0.21872 0.14936 1.17428 0.81427 0.72943 0.57930 0.86138 0.92524 0.88342 0.04930 0.21262 0.13633 1.17444 0.81403 0.75538 0.35192 0.89436 0.89310 0.77628 -0.09604 -0.14565 0.13905 1.17422 0.81435 0.72719 0.66748 0.88250 0.92248 0.91790 0.13957 0.23000 0.21633 1.17418 0.81426 0.72524 0.72137 0.92915 0.89394 0.92184 0.24251 0.18535 0.23387 1.17439 0.81411 0.74723 0.49975 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4.615788 1.107885 3.327730 4.026977 3.767975 2.557313 4.031224 2.967060 5.321759 5.297490 4.529266 1.786735 0.000000 2.943348 2.972849 2.182256 4.427004 1.107942 3.220683 3.804770 3.939355 3.322565 3.151174 2.392476 4.884375 5.152513 4.718414 1.781655 1.776774 0.000000 2.656138 3.772915 2.108536 4.816972 3.523361 1.101861 2.212900 2.259707 3.440032 3.624801 4.471851 5.697142 4.623603 5.310535 3.813715 4.198509 4.131503 0.000000 4.565584 5.347501 3.299357 6.714038 3.908929 2.170209 1.108249 4.602586 5.372896 4.922246 5.680858 7.393933 6.740571 7.307863 3.544735 4.890720 4.321941 2.579798 0.000000 4.305491 5.199986 2.791755 6.663108 2.779037 2.193544 1.102991 4.691749 4.841149 5.073531 5.249565 7.384666 6.924726 7.046642 2.054637 3.636241 3.382265 3.137820 1.783753 0.000000 4.580360 5.769672 3.317779 7.045609 3.939076 2.171032 1.107932 4.569331 5.089539 5.662015 6.115782 7.905560 7.046969 7.409584 3.477275 4.634250 4.734234 2.562984 1.776832 1.786785 0.000000 5.5484464 1.1395264 1.0198480 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2415 LenP2D= 8741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.85D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.481108515525 -274.564864566860 -0.083756051336 -274.723629997771 -0.158765430911 -274.723041794320 0.000588203451 -274.724105797821 -0.001064003500 -274.724163494327 -0.000057696507 -274.724166706827 -0.000003212499 -274.724261975806 -0.000095268979 -274.724262032749 -0.000000056943 -274.724262037991 -0.000000005242 -274.724262045240 -0.000000007248 -274.724262045322 -0.000000000082 -274.724262045346 -0.000000000024 -274.724262045352 -0.000000000006 -274.724262045 14 2.735292301548e+02 -1.241672660837e+03 3.908109883724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12761963. IVT= 48776 IEndB= 48776 NGot= 4160749568 MDV= 4148932267 LenX= 4148932267 LenY= 4148922222 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33784789e-02 -6.89942221e-02 -3.82294741e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010575448 0.008611987 0.000413712 0.003943121 -0.001336045 0.000730237 -0.004026641 -0.013966627 0.000222420 0.005362862 0.000657086 -0.002680843 0.004305077 -0.003232779 -0.004982278 0.003900972 0.010087575 0.003518701 -0.002808225 0.002176167 0.003254908 0.001844456 0.006204147 0.003564501 0.003630115 -0.006979267 0.001740394 -0.004543880 0.004326664 -0.002816535 -0.002593827 -0.005198046 -0.005380865 0.006599595 0.001397074 -0.004255491 0.001634634 0.005101308 0.005141835 0.003250333 -0.005547538 0.003946255 -0.006422161 0.000715746 -0.001410788 -0.001198338 -0.007057013 0.005700486 0.006513748 -0.005280837 -0.001623376 0.002895621 0.008275915 0.003218562 -0.004848639 0.002352925 -0.008627563 -0.001394621 -0.006746333 -0.001672752 -0.005468752 0.005437890 0.001998478 0.013966627 0.004989176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -274.730037004127 -274.730135270451 -0.000098266324 -274.730123098164 0.000012172287 -274.730123164935 -0.000000066771 -274.730123234335 -0.000000069400 -274.730123245727 -0.000000011393 -274.730123256067 -0.000000010340 -274.730123256132 -0.000000000065 -274.730123256128 0.000000000005 -274.730123256 9 2.731065506213e+02 -1.233024813262e+03 3.867308210961e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12760971. IVT= 48776 IEndB= 48776 NGot= 4160749568 MDV= 4148932267 LenX= 4148932267 LenY= 4148922222 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -9.896386 -9.886493 -9.885717 -9.884926 -9.882227 -9.881679 -9.878043 -0.732117 -0.687871 -0.646636 -0.609317 -0.568682 -0.516135 -0.452118 -0.411885 -0.402434 -0.370888 -0.366579 -0.350660 -0.345976 -0.332225 -0.325131 -0.315877 -0.298267 -0.288507 -0.274917 -0.271106 -0.191630 0.001271 0.087877 0.094758 0.108249 0.122490 0.127979 0.137992 0.151288 0.153921 0.156407 0.158423 0.175405 0.179039 0.184319 0.194236 0.204269 0.211565 0.223664 0.243286 0.259241 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1.937365 1.684860 2.114917 1.833297 2.523644 2.066483 2.226999 1.639201 2.061879 2.921381 1.924524 2.193270 3.111033 3.129050 3.010946 3.101996 3.046558 3.012570 2.509703 2.637512 2.578656 2.719113 2.596765 2.573887 2.647792 2.571767 2.551268 2.630801 2.566027 2.569394 2.737217 2.757416 57.410354 57.411545 57.402483 57.381091 57.384520 57.390146 57.392831 2.731065506213D+02 PT699S 2017-04-29T10:02:22.000+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 C C C C C C C H H H H H H H H H H H H H H -0.515254 -0.365575 0.443129 -0.692020 -0.841704 -0.343929 -0.744479 0.211073 0.197407 0.217561 0.202414 0.219322 0.212208 0.212047 0.231304 0.231253 0.223068 0.223260 0.227567 0.228113 0.223234 0.00000 -9.88168 -9.87804 -0.73212 -0.68787 -0.64664 -0.60932 -0.56868 -0.51614 -0.45212 -0.41189 -0.40243 -0.37089 -0.36658 -0.35066 -0.34598 -0.33222 -0.32513 -0.31588 -0.29827 -0.28851 -0.27492 -0.27111 -0.19163 0.00127 0.08788 0.09476 0.10825 0.12249 0.12798 0.13799 0.15129 0.15392 0.15641 0.15842 0.17540 0.17904 0.18432 0.19424 0.20427 0.21156 0.22366 0.24329 0.25924 0.26486 0.27382 0.28063 0.28403 0.30253 0.30751 0.32557 0.33657 0.34700 0.36560 0.38833 0.40140 0.41638 0.42525 0.46183 0.48593 0.49500 0.51138 0.53568 0.59594 0.62349 0.70950 0.74639 0.87402 0.90272 0.90771 0.96277 0.99679 1.01219 1.03797 1.04398 1.05731 1.07710 1.08271 1.10661 1.12720 1.13682 1.18958 1.22155 1.24457 1.30577 1.33310 1.43453 22.40382 22.55604 22.61349 22.62963 22.65699 22.68137 22.74699 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 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 -9.89639 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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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17431 0.81418 0.72513 0.66935 0.86463 0.91933 0.87685 0.07927 0.23151 0.15128 1.17432 0.81430 0.72590 0.60528 0.84959 0.91789 0.87886 0.04739 0.20562 0.14853 1.17448 0.81408 0.75614 0.36347 0.89029 0.87824 0.77427 -0.08357 -0.16896 0.13547 1.17426 0.81437 0.72527 0.68413 0.87522 0.91387 0.90973 0.14815 0.22616 0.21539 1.17420 0.81430 0.72249 0.73296 0.92774 0.88416 0.91444 0.24832 0.18254 0.22313 1.17444 0.81413 0.74805 0.52467 0.88042 0.90763 0.79325 0.05775 0.17071 0.26832 1.17422 0.81434 0.72520 0.70401 0.88110 0.92525 0.91371 0.15786 0.22994 0.20597 0.51432 0.28189 0.51111 0.29990 0.51363 0.27376 0.51603 0.27880 0.51121 0.27204 0.51094 0.27847 0.51065 0.28106 0.51254 0.26641 0.50884 0.27188 0.50843 0.26267 0.51682 0.27227 0.50753 0.26917 0.51242 0.27024 0.50793 0.26981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H H H H H -0.505841 -0.367677 0.466091 -0.686536 -0.824275 -0.339374 -0.731610 0.203784 0.188996 0.212611 0.205162 0.216748 0.210585 0.208292 0.221052 0.219280 0.228893 0.210915 0.223303 0.217335 0.222267 0.00000 2.21231787e-02 -7.55175354e-02 -6.18204964e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0562 -0.1919 -0.1571 0.2544 -45.0213 -44.4890 -47.0254 -0.4515 0.5744 0.4992 0.4906 1.0229 -1.5135 -0.4515 0.5744 0.4992 -11.0990 3.5807 0.5548 -2.0752 1.1727 -1.2297 0.9870 0.0787 2.1899 -0.9102 -1307.7255 -268.6632 -128.4841 11.7097 -14.1201 16.1801 -17.1137 -5.6549 -18.2897 -257.6077 -235.9323 -62.6904 -4.8356 0.6392 2.4545 0 -274.7301233 8.423E-9 2.613E-5 0.3647597,0.7604724,-1.125232,-0.3356622,0.4270697,0.3711669 C01 [X(C7H14)] 0.0221232 -0.0755175 -0.0618205 @ 0.000073175 -0.000018577 -0.000101964 -0.000070408 0.000001100 0.000072727 -0.000017492 0.000073383 -0.000001787 0.000023683 0.000003096 -0.000006592 0.000003137 -0.000060018 -0.000009522 0.000015237 -0.000037825 0.000013134 -0.000018769 0.000001358 -0.000010847 0.000000072 0.000011940 0.000005862 -0.000012032 0.000006166 0.000028580 0.000005900 -0.000006209 -0.000019575 0.000003244 -0.000012824 -0.000004174 -0.000002141 -0.000012933 -0.000011165 0.000002516 0.000001078 -0.000013065 0.000004608 0.000007308 0.000000712 -0.000005286 0.000005141 0.000014167 -0.000007001 0.000006341 0.000018493 -0.000000462 0.000007758 0.000020977 -0.000000642 0.000015734 -0.000005728 0.000002199 -0.000003611 -0.000008068 -0.000004236 -0.000001137 0.000015112 0.000004697 0.000012731 0.000002725 84.0749 AuxInfo=1/0/N:4,7,5,2,6,1,3/CRV:5.3,7.3/rA:21CCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000025402 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:4,7,5,2,6,1,3/CRV:5.3,7.3/rA:21CCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10547.inp" -scrdir="/scratch/" chk=000025402-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 000025402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 (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| 0.000188 0.000061 0.059870 0.018141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.392650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 298.4573101723 98 224 98 28 28 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 21 21 21 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 84.0749 AuxInfo=1/0/N:4,7,5,2,6,1,3/CRV:5.3,7.3/rA:21CCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554253 0.000000 1.526603 2.588602 0.000000 2.570895 1.543910 3.950240 0.000000 2.577174 3.179466 1.519923 4.601670 0.000000 2.508650 3.612335 1.365415 4.894034 2.551367 0.000000 3.965451 4.964978 2.592279 6.336880 3.160040 1.513869 0.000000 1.108003 2.176850 2.166322 2.769726 3.513026 2.591190 4.100942 0.000000 1.112032 2.171061 2.168648 2.783325 2.823547 3.238645 4.613810 1.780686 0.000000 2.181708 1.107946 2.812144 2.185374 3.505802 3.534215 4.768137 2.535611 3.085631 0.000000 2.192355 1.107593 2.843600 2.177670 2.859119 4.057901 5.246851 3.095455 2.519619 1.776617 0.000000 3.538178 2.203746 4.782022 1.105555 5.271078 5.735177 7.113682 3.790399 3.799056 2.536235 2.526020 0.000000 2.831294 2.198350 4.255778 1.106516 5.197879 4.948832 6.428945 2.574305 3.150421 2.550711 3.104939 1.787413 0.000000 2.834964 2.198274 4.269707 1.106785 4.776059 5.329892 6.785032 3.126288 2.591029 3.110641 2.542748 1.787695 1.785749 0.000000 3.530708 4.227653 2.196686 5.680039 1.102206 2.725932 2.764601 4.340624 3.782005 4.421868 3.918609 6.342586 6.226368 5.869652 0.000000 2.764755 3.413350 2.171457 4.615788 1.107885 3.327730 4.026977 3.767975 2.557313 4.031225 2.967060 5.321759 5.297490 4.529266 1.786735 0.000000 2.943349 2.972849 2.182256 4.427004 1.107942 3.220683 3.804770 3.939355 3.322565 3.151174 2.392476 4.884375 5.152513 4.718415 1.781655 1.776775 0.000000 2.656138 3.772915 2.108535 4.816972 3.523361 1.101861 2.212900 2.259707 3.440031 3.624801 4.471851 5.697143 4.623604 5.310535 3.813715 4.198509 4.131503 0.000000 4.565584 5.347501 3.299356 6.714038 3.908930 2.170208 1.108249 4.602586 5.372896 4.922246 5.680858 7.393933 6.740571 7.307863 3.544735 4.890720 4.321941 2.579798 0.000000 4.305491 5.199986 2.791754 6.663108 2.779037 2.193543 1.102991 4.691749 4.841148 5.073531 5.249564 7.384666 6.924726 7.046642 2.054636 3.636241 3.382264 3.137820 1.783753 0.000000 4.580361 5.769671 3.317778 7.045609 3.939076 2.171032 1.107932 4.569331 5.089538 5.662016 6.115781 7.905560 7.046970 7.409585 3.477275 4.634250 4.734234 2.562984 1.776831 1.786785 0.000000 C7H14 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 84.0749 AuxInfo=1/0/N:4,7,5,2,6,1,3/CRV:5.3,7.3/rA:21CCC3CCC3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 5.5484458 1.1395263 1.0198480 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= 2485 NPrTT= 12124 LenC2= 2415 LenP2D= 8741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.85D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -274.504689022743 -274.581277583750 -0.076588561007 -274.729660797143 -0.148383213394 -274.729525333141 0.000135464002 -274.729972150243 -0.000446817102 -274.730044725851 -0.000072575608 -274.730049812304 -0.000005086453 -274.730100580308 -0.000050768004 -274.730100640231 -0.000000059922 -274.730100643991 -0.000000003760 -274.730100651043 -0.000000007052 -274.730100651946 -0.000000000903 -274.730100651974 -0.000000000028 -274.730100651971 0.000000000004 -274.730100652 14 2.731067030511e+02 -1.233025171489e+03 3.867310576132e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12761139. IVT= 48944 IEndB= 48944 NGot= 4160749568 MDV= 4148932099 LenX= 4148932099 LenY= 4148922054 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= 4851 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12760487. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.97D-15 1.52D-09 XBig12= 1.03D+02 6.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.97D-15 1.52D-09 XBig12= 2.02D+01 1.61D+00. 63 vectors produced by pass 2 Test12= 2.97D-15 1.52D-09 XBig12= 2.93D-02 2.56D-02. 63 vectors produced by pass 3 Test12= 2.97D-15 1.52D-09 XBig12= 2.64D-06 1.90D-04. 18 vectors produced by pass 4 Test12= 2.97D-15 1.52D-09 XBig12= 8.96D-11 1.10D-06. 2 vectors produced by pass 5 Test12= 2.97D-15 1.52D-09 XBig12= 2.09D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 272 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.060 8.683 75.342 -2.964 -0.268 59.293 139.442 26.170 129.989 -6.920 -2.632 94.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT286.900S 2017-04-29T10:03:18.000+02:00 -9.89637 -9.88649 -9.88572 -9.88491 -9.88223 -9.88167 -9.87804 -0.73211 -0.68787 -0.64663 -0.60931 -0.56868 -0.51613 -0.45212 -0.41188 -0.40243 -0.37088 -0.36657 -0.35066 -0.34597 -0.33222 -0.32512 -0.31587 -0.29826 -0.28850 -0.27491 -0.27110 -0.19162 0.00127 0.08789 0.09477 0.10826 0.12250 0.12798 0.13801 0.15130 0.15393 0.15642 0.15844 0.17542 0.17905 0.18433 0.19424 0.20428 0.21159 0.22368 0.24331 0.25926 0.26488 0.27383 0.28064 0.28402 0.30255 0.30753 0.32557 0.33658 0.34704 0.36563 0.38833 0.40140 0.41639 0.42528 0.46185 0.48593 0.49498 0.51143 0.53568 0.59595 0.62350 0.70948 0.74641 0.87402 0.90273 0.90771 0.96278 0.99679 1.01220 1.03798 1.04399 1.05731 1.07710 1.08271 1.10662 1.12722 1.13682 1.18959 1.22156 1.24458 1.30577 1.33315 1.43455 22.40383 22.55604 22.61350 22.62964 22.65700 22.68138 22.74701 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 C C C C C C C H H H H H H H H H H H H H H -0.505910 -0.367538 0.465966 -0.686568 -0.824081 -0.339259 -0.731617 0.203797 0.189026 0.212589 0.205147 0.216747 0.210585 0.208294 0.220995 0.219253 0.228836 0.210850 0.223302 0.217331 0.222255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C -0.113087 0.050198 0.465966 -0.050941 -0.154997 -0.128409 -0.068730 0.00000 2.38911222e-02 8.63465698e-02 4.42094584e-02 9.80601132e+01 8.68301726e+00 7.53416479e+01 -2.96368479e+00 -2.67960085e-01 5.92931010e+01 -22.8071 -16.1993 -9.3992 -0.0007 -0.0003 0.0004 57.9172 74.7372 100.1088 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 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 57.8423 74.3725 100.0209 113.2362 164.4493 229.2004 277.8423 291.6638 321.1997 386.4703 477.0405 568.4309 741.6610 766.9206 829.6811 869.2053 890.1155 959.9421 1003.8577 1027.4867 1039.4562 1053.8865 1075.4237 1099.5667 1130.0781 1221.8867 1230.6143 1279.1044 1282.8613 1337.0068 1360.0468 1385.4551 1391.1662 1399.1826 1456.7338 1464.9141 1467.7433 1473.3410 1474.4041 1476.0804 1479.5847 1485.7176 1692.6608 2944.2102 2963.4264 2965.8607 2970.2892 2979.7632 3008.0330 3031.7542 3033.5012 3036.0596 3067.5794 3069.3318 3071.1114 3087.2815 3093.6643 2.0487 1.8954 1.0829 1.3727 1.6868 1.1138 2.4193 2.7256 2.7570 2.2962 2.6270 2.5143 1.1012 2.4284 1.3184 1.2938 1.7070 1.5686 1.5622 1.4904 1.5311 2.4741 1.8385 2.0754 2.0455 2.1130 1.3477 1.4387 1.1038 1.5370 1.2917 1.2158 1.3722 1.2128 1.0739 1.0487 1.0622 1.0517 1.0574 1.0438 1.0710 1.0800 6.4583 1.0621 1.0381 1.0389 1.0353 1.0597 1.0963 1.0970 1.0969 1.1016 1.0909 1.1000 1.0994 1.0962 1.0946 0.0040 0.0062 0.0064 0.0104 0.0269 0.0345 0.1100 0.1366 0.1676 0.2021 0.3522 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