Gaussian 09 GINC-KIMIK2028 CBGUSER 000103507 EM64L-G09RevD.01 29-Jul-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 108.0517 0 1 AuxInfo=1/0/N:5,8,7,4,6,3,2,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;;s4;s1s2s4;s3s4;s1;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27239.inp" -scrdir="/scratch/" chk=000103507.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 000103507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 7 8 8 8 6 8 6 7 5 6 7 9 10 11 12 13 14 15 16 1.3667 1.4312 1.2238 1.2267 1.5245 1.5158 1.5155 1.0968 1.0951 1.0957 1.0963 1.1043 1.0942 1.0942 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 7 4 4 4 10 10 11 1 1 2 3 3 4 1 1 1 14 14 15 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 6 7 9 7 9 9 10 11 12 11 12 12 2 4 4 4 13 13 14 15 16 15 16 16 115.5436 109.3183 109.0026 110.141 114.9587 107.4661 105.8522 111.7222 111.1042 111.07 107.5312 107.699 107.5186 125.6378 109.3696 124.9828 124.7585 120.0707 115.1564 110.2533 110.2318 108.1123 110.7312 108.732 108.7122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 6 6 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 4 14 15 16 10 11 12 10 11 12 10 11 12 1 2 1 2 1 2 3 13 3 13 3 13 0.0072 178.9136 61.2449 -61.3106 179.9854 63.0537 -176.8587 -57.224 -170.5309 -50.4432 69.1915 -54.8078 65.2799 -175.0854 -58.4297 120.4855 178.6318 -2.4529 61.096 -119.9888 -122.2222 59.1622 0.8851 -177.7305 119.3297 -59.2859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2025 LenP2D= 7509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.00D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00318 0.00383 0.01274 0.02190 0.03665 0.04014 0.04737 0.05105 0.05611 0.05701 0.06219 0.09813 0.10777 0.13446 0.14625 0.15761 0.15986 0.16081 0.16111 0.16358 0.16965 0.18053 0.21314 0.22548 0.25885 0.27014 0.29420 0.30494 0.32693 0.33530 0.33927 0.34151 0.34257 0.34323 0.34339 0.34445 0.36187 0.37188 0.47492 0.89730 0.93086 RFO step: Lambda=-4.56273570D-08. 1 2 0.00056537 0.00000020 0.00000035 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.63097 2.80535 2.36144 2.35866 2.92727 2.88241 2.90824 2.09633 2.08411 2.08853 2.08337 2.11964 2.08336 2.08420 2.07604 2.01862 1.95713 1.91457 1.91674 1.93626 1.89196 1.84360 1.92945 1.93281 1.92537 1.88686 1.88486 1.90332 2.16058 1.92301 2.19941 2.20148 2.11781 1.96388 1.91682 1.92368 1.82917 1.90935 1.94093 1.94275 0.07027 -3.05126 1.06377 -1.04106 -3.13307 1.14714 -3.04519 -0.93641 -2.97638 -0.88554 1.22325 -0.95751 1.13334 -3.04106 -2.64041 0.52179 1.49530 -1.62568 -0.52147 2.64074 -2.25421 0.88120 -0.08238 3.05302 1.96419 -1.18359 -0.00010 0.00001 -0.00002 -0.00005 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00019 -0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00007 -0.00002 -0.00008 -0.00004 -0.00008 -0.00003 -0.00003 -0.00005 0.00015 0.00009 -0.00001 0.00006 -0.00023 -0.00007 0.00017 0.00001 -0.00014 0.00011 0.00005 -0.00006 0.00004 0.00006 -0.00003 -0.00003 -0.00018 -0.00010 0.00027 -0.00006 0.00002 0.00009 -0.00003 -0.00003 -0.00001 -0.00016 -0.00004 0.00002 0.00008 0.00002 -0.00042 -0.00044 -0.00042 -0.00066 -0.00068 -0.00066 -0.00043 -0.00045 -0.00043 0.00038 0.00050 0.00050 0.00062 0.00046 0.00058 -0.00086 -0.00074 -0.00092 -0.00080 -0.00102 -0.00090 -0.00009 0.00004 0.00000 -0.00002 -0.00012 -0.00005 0.00006 0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00014 0.00000 0.00011 -0.00003 -0.00006 -0.00011 0.00011 0.00007 -0.00002 0.00001 0.00007 -0.00007 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00008 -0.00009 0.00003 0.00005 0.00007 0.00025 0.00022 0.00028 0.00028 0.00029 -0.00042 -0.00045 -0.00043 -0.00039 -0.00041 -0.00040 -0.00050 -0.00053 -0.00051 -0.00021 -0.00023 -0.00024 -0.00027 -0.00027 -0.00030 0.00050 0.00050 0.00058 0.00058 0.00069 0.00068 -0.00028 0.00000 0.00000 -0.00003 -0.00016 -0.00010 0.00003 -0.00003 -0.00002 -0.00007 0.00000 -0.00007 -0.00002 -0.00004 -0.00005 0.00009 0.00015 -0.00002 -0.00008 -0.00023 0.00004 0.00014 -0.00004 -0.00025 0.00022 0.00011 -0.00008 0.00005 0.00013 -0.00010 -0.00003 -0.00013 -0.00011 0.00024 -0.00003 -0.00006 0.00000 0.00000 0.00002 0.00007 0.00009 0.00018 0.00030 0.00036 0.00031 -0.00084 -0.00089 -0.00085 -0.00105 -0.00110 -0.00105 -0.00093 -0.00098 -0.00094 0.00017 0.00027 0.00026 0.00035 0.00019 0.00029 -0.00036 -0.00024 -0.00034 -0.00022 -0.00033 -0.00021 2.63069 2.80534 2.36144 2.35863 2.92711 2.88232 2.90827 2.09630 2.08409 2.08845 2.08337 2.11957 2.08334 2.08416 2.07598 2.01872 1.95728 1.91455 1.91666 1.93603 1.89199 1.84375 1.92941 1.93256 1.92558 1.88698 1.88477 1.90337 2.16071 1.92290 2.19938 2.20135 2.11770 1.96412 1.91679 1.92362 1.82917 1.90935 1.94095 1.94281 0.07036 -3.05108 1.06407 -1.04071 -3.13276 1.14630 -3.04608 -0.93726 -2.97743 -0.88663 1.22219 -0.95844 1.13236 -3.04200 -2.64024 0.52206 1.49556 -1.62533 -0.52127 2.64102 -2.25457 0.88096 -0.08272 3.05281 1.96386 -1.18380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.001831 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.643153e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 4 5 5 5 7 8 8 8 6 8 6 7 5 6 7 9 10 11 12 13 14 15 16 1.3922 1.4845 1.2496 1.2481 1.549 1.5253 1.539 1.1093 1.1029 1.1052 1.1025 1.1217 1.1025 1.1029 1.0986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 5 6 6 7 4 4 4 10 10 11 1 1 2 3 3 4 1 1 1 14 14 15 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 6 7 9 7 9 9 10 11 12 11 12 12 2 4 4 4 13 13 14 15 16 15 16 16 115.6587 112.1351 109.6967 109.8209 110.9395 108.4011 105.6307 110.5495 110.7419 110.3153 108.1093 107.9943 109.0522 123.7919 110.1802 126.0168 126.1355 121.3414 112.5221 109.8256 110.2187 104.8038 109.3977 111.2069 111.3113 -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 8 8 6 6 6 6 6 6 7 7 7 9 9 9 5 5 7 7 9 9 5 5 6 6 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 2 4 14 15 16 10 11 12 10 11 12 10 11 12 1 2 1 2 1 2 3 13 3 13 3 4.0262 -174.8245 60.9496 -59.6486 -179.5118 65.7265 -174.4767 -53.6523 -170.5342 -50.7374 70.0869 -54.8613 64.9355 -174.2401 -151.2844 29.8964 85.6744 -93.1447 -29.8778 151.3031 -129.1568 50.4889 -4.7202 174.9254 112.5397 -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 0 108.0517 AuxInfo=1/0/N:5,8,7,4,6,3,2,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;;s4;s1s2s4;s3s4;s1;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.305404 0.000000 4.221169 2.657204 0.000000 2.353678 2.433630 2.433444 0.000000 2.812048 3.456417 3.463193 1.524466 0.000000 1.366732 1.223831 2.878023 1.515799 2.480027 0.000000 3.727924 2.881431 1.226729 1.515550 2.474969 2.556026 0.000000 1.431163 2.713189 5.165022 3.686159 4.135035 2.367075 4.918297 0.000000 2.595216 3.103898 3.081155 1.096796 2.162966 2.120989 2.099515 3.950806 0.000000 2.538211 3.893413 4.422959 2.181524 1.095119 2.770043 3.440418 3.801807 2.492411 0.000000 3.833313 4.374807 3.769893 2.174234 1.095659 3.445202 2.655660 5.196465 2.549387 1.767094 0.000000 3.147474 3.418931 3.512911 2.174256 1.096254 2.713826 2.806485 4.251174 3.078716 1.769469 1.767866 0.000000 4.570995 3.979229 2.020359 2.222429 2.785092 3.538522 1.104282 5.859104 2.500850 3.759955 2.504873 3.231678 0.000000 2.080753 2.713962 5.221436 4.055704 4.824477 2.667001 5.129326 1.094150 4.194686 4.613953 5.850885 5.013862 6.112254 0.000000 2.080534 2.714506 5.232259 4.043595 4.325854 2.667182 5.130478 1.094210 4.556437 4.097351 5.421040 4.157943 6.119009 1.800572 0.000000 2.053380 3.784219 6.140744 4.405109 4.641102 3.276364 5.764939 1.093293 4.526346 4.062832 5.657114 4.825735 6.624183 1.777857 1.777684 0.000000 3.6297145 1.4632012 1.1126730 -9.95200 -9.93427 -9.90706 -1.03580 -0.97764 -0.95213 -0.75697 -0.67441 -0.61303 -0.56220 -0.50856 -0.46672 -0.44130 -0.43872 -0.40988 -0.40263 -0.38582 -0.36998 -0.35833 -0.34857 -0.33989 -0.32421 -0.30652 -0.26613 -0.23444 -0.19754 -0.07532 -0.04338 0.05271 0.08559 0.09854 0.10629 0.12572 0.14433 0.14869 0.15960 0.16896 0.17256 0.17927 0.19256 0.21277 0.23990 0.24499 0.24801 0.25730 0.29707 0.30755 0.32227 0.33566 0.34139 0.36324 0.39295 0.42049 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-0.03855 0.03306 0.00715 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 O 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 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 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 O 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 1.13231 0.85935 0.94728 0.87325 0.98737 1.21128 1.25728 0.11802 0.39762 0.46115 1.13252 0.85914 0.98054 0.83917 1.32012 1.06378 1.00430 0.42396 0.20640 0.34276 1.13255 0.85912 0.98476 0.84619 1.36246 1.07847 0.92759 0.42123 0.19924 0.31691 1.17420 0.81403 0.73069 0.57567 0.87180 0.89072 0.92110 0.05213 0.05101 0.14090 1.17420 0.81435 0.72541 0.69305 0.94772 0.87621 0.90525 0.23293 0.15154 0.18024 1.17456 0.81398 0.80446 0.21996 0.85296 0.86769 0.75254 0.05599 0.06666 0.16896 1.17463 0.81394 0.79766 0.46396 0.94930 0.86384 0.67646 0.13777 0.06129 0.15449 1.17427 0.81434 0.75060 0.65917 0.77561 0.91695 0.97588 0.10661 0.15878 0.19360 0.50949 0.23723 0.51027 0.22820 0.51346 0.26489 0.51197 0.25235 0.51792 0.30924 0.51381 0.24295 0.51401 0.24391 0.51597 0.24817 2.0337 3.9288 -1.0129 4.5384 -41.6716 -52.6363 -45.2628 -7.5437 2.3048 1.8976 4.8520 -6.1127 1.2608 -7.5437 2.3048 1.8976 25.4241 -0.8663 -1.3505 0.5997 5.1294 -3.2452 -3.3306 -4.1656 -3.2253 0.9370 -797.6819 -371.8512 -84.3380 -21.5112 7.3265 12.0364 -1.0811 -0.1943 -5.5486 -216.1161 -158.6147 -76.0932 0.4309 -1.4987 3.9704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:5,8,7,4,6,3,2,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;;s4;s1s2s4;s3s4;s1;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.331345 0.000000 3.273190 3.492611 0.000000 2.393763 2.475829 2.488327 0.000000 3.709415 2.941591 3.580982 1.549043 0.000000 1.392249 1.249622 2.852424 1.525307 2.550812 0.000000 3.165654 3.338216 1.248149 1.538972 2.524864 2.524448 0.000000 1.484526 2.747714 4.261117 3.770443 4.949022 2.435587 4.444125 0.000000 2.445390 3.287814 3.099668 1.109330 2.189863 2.150683 2.125800 3.919422 0.000000 3.897384 3.160724 4.526450 2.194352 1.102862 2.857908 3.484826 5.045221 2.502358 0.000000 4.547019 4.000619 3.880272 2.198555 1.105201 3.506813 2.705469 5.884975 2.571024 1.787599 0.000000 4.104917 2.697294 3.659700 2.191076 1.102474 2.759770 2.855320 5.146883 3.103515 1.784090 1.797887 0.000000 4.161328 4.312070 2.066977 2.224631 2.735202 3.516004 1.121665 5.509333 2.553523 3.726552 2.440129 3.163497 0.000000 2.128239 2.763784 4.019017 4.095132 5.259312 2.728460 4.476884 1.102465 4.466686 5.522614 6.191933 5.264528 5.590661 0.000000 2.133529 2.703319 5.047466 4.152732 5.066229 2.725289 5.083830 1.102911 4.335573 4.957362 6.087149 5.201652 6.127510 1.799865 0.000000 2.060130 3.810702 4.822451 4.450682 5.743126 3.313095 5.038306 1.098592 4.367285 5.813946 6.601535 6.069056 6.048411 1.816197 1.817698 0.000000 2.8447024 1.5217006 1.2038700 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= 95 95 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2026 LenP2D= 7472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.50D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.234206232511 -420.289575263846 -0.055369031335 -420.359750884025 -0.070175620179 -419.952008467228 0.407742416797 -420.423441549663 -0.471433082435 -420.448199288475 -0.024757738812 -420.454674796241 -0.006475507766 -420.454912581124 -0.000237784883 -420.454936149922 -0.000023568798 -420.454937527220 -0.000001377298 -420.454989970614 -0.000052443394 -420.454990075900 -0.000000105286 -420.454990027997 0.000000047904 -420.454990088951 -0.000000060954 -420.454990090222 -0.000000001271 -420.454990090261 -0.000000000040 -420.454990090267 -0.000000000005 -420.454990090274 -0.000000000007 -420.454990090 18 4.191034850729e+02 -1.747600737845e+03 5.269440363154e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812540. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00107667e-01 1.54568936e+00 -3.98524322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002923513 0.022050982 -0.008940304 0.012856177 -0.033623206 0.011847435 -0.016258221 -0.030353343 0.009994716 0.001191766 0.000963132 -0.003014545 -0.000360353 0.015557609 0.004734004 -0.027790338 0.013260709 -0.006817838 0.009553000 0.005868765 -0.005661548 0.022695094 -0.008308657 0.003396123 0.001702657 0.006600009 -0.007549317 0.003800591 0.001029082 -0.001699195 -0.005813278 0.004036149 -0.001083908 -0.000563772 -0.002133457 0.005044240 -0.005646564 0.012350685 -0.002715698 0.000525739 -0.007651849 -0.000386380 0.000271615 -0.005802857 0.004963768 0.000912375 0.006156247 -0.002111551 0.033623206 0.011064431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.472271813154 -420.472300615709 -0.000028802555 -420.472297821675 0.000002794033 -420.472301184630 -0.000003362955 -420.472301212392 -0.000000027762 -420.472301228909 -0.000000016517 -420.472301230299 -0.000000001390 -420.472301230350 -0.000000000051 -420.472301230360 -0.000000000010 -420.472301230 9 4.185700524167e+02 -1.734938900411e+03 5.209255718498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811766. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -18.814171 -18.784289 -18.767789 -10.035611 -10.007230 -9.952911 -9.943477 -9.910242 -1.015265 -0.977228 -0.937646 -0.749559 -0.667410 -0.609929 -0.563028 -0.497425 -0.463716 -0.447517 -0.420358 -0.413745 -0.396957 -0.389106 -0.369269 -0.354057 -0.349943 -0.336236 -0.327097 -0.309309 -0.263017 -0.236445 -0.221054 -0.089982 -0.054750 0.038998 0.088863 0.091956 0.105696 0.111579 0.134745 0.142684 0.159366 0.163489 0.172582 0.174557 0.183178 0.214640 0.227899 0.235596 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3.305352 3.236289 2.189968 2.542001 2.665723 2.435274 2.544928 2.630877 2.730058 2.810220 2.846832 2.792680 2.904789 3.106106 2.817413 2.708232 2.708165 2.597660 2.604482 2.624741 2.650524 2.636905 2.664559 2.966672 4.995148 5.076072 5.373965 57.406504 57.398319 57.390697 57.401873 57.381608 105.847291 105.849458 105.841734 4.185700524167D+02 PT746.200S 2017-07-29T18:05:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.244886 -0.172677 -0.128522 -0.222242 -0.700894 0.222239 -0.093346 -0.525833 0.253283 0.261528 0.221655 0.235674 0.172839 0.243241 0.242081 0.235862 0.00000 -9.95291 -9.94348 -9.91024 -1.01527 -0.97723 -0.93765 -0.74956 -0.66741 -0.60993 -0.56303 -0.49742 -0.46372 -0.44752 -0.42036 -0.41374 -0.39696 -0.38911 -0.36927 -0.35406 -0.34994 -0.33624 -0.32710 -0.30931 -0.26302 -0.23644 -0.22105 -0.08998 -0.05475 0.03900 0.08886 0.09196 0.10570 0.11158 0.13474 0.14268 0.15937 0.16349 0.17258 0.17456 0.18318 0.21464 0.22790 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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 1.13243 0.85926 0.95498 0.88778 1.04962 1.18550 1.17549 0.23774 0.40273 0.37714 1.13255 0.85914 0.97872 0.85164 1.23639 1.06868 1.06823 0.42364 0.37446 0.23431 1.13259 0.85910 0.98494 0.85474 1.30031 1.07533 0.97841 0.42551 0.20047 0.35222 1.17428 0.81404 0.72960 0.60483 0.85890 0.89007 0.90430 0.06136 0.07480 0.11658 1.17423 0.81439 0.72362 0.70592 0.91493 0.90025 0.89509 0.20592 0.19442 0.16277 1.17465 0.81398 0.80621 0.24783 0.83848 0.76574 0.82593 0.07559 0.13152 0.05697 1.17472 0.81394 0.80208 0.46568 0.91023 0.86587 0.67378 0.14044 0.04246 0.16279 1.17437 0.81433 0.75206 0.67484 0.77078 0.88704 0.97129 0.11261 0.15748 0.18919 0.50324 0.23704 0.50903 0.25374 0.50923 0.27668 0.50614 0.23755 0.50887 0.31849 0.50916 0.23939 0.50963 0.24937 0.51302 0.25222 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.262662 -0.227748 -0.163621 -0.228750 -0.691544 0.263081 -0.051987 -0.503988 0.259721 0.237230 0.214096 0.256316 0.172641 0.251454 0.241000 0.234761 0.00000 2.15982805e-01 1.08281641e+00 -5.09861194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5490 2.7522 -1.2959 3.0912 -38.9471 -46.5531 -52.1242 -7.2159 -2.0915 -0.9281 6.9277 -0.6783 -6.2494 -7.2159 -2.0915 -0.9281 -8.7569 -22.6089 -11.0499 -2.9808 -11.0612 -5.0154 -15.8843 -7.2718 2.1655 5.5590 -669.5328 -350.2303 -247.2616 43.9709 -14.1971 70.3506 -56.5933 -18.5363 -55.0001 -184.8698 -165.0889 -99.0268 -16.8915 -5.5794 22.9539 0 -420.4723012 7.549E-9 2.666E-5 5.1505655,-0.504298,-4.6462675,-5.364852,-1.5550102,-0.6900413 C01 [X(C5H8O3)] 0.2159828 1.0828164 -0.5098612 @ -0.000091300 0.000033661 0.000063200 -0.000015449 0.000004199 -0.000019486 -0.000002010 0.000054618 -0.000003443 0.000032579 0.000027239 0.000026027 0.000003307 -0.000018934 -0.000024225 0.000055323 -0.000021166 -0.000055484 -0.000019249 -0.000033487 0.000013844 0.000041128 -0.000013302 -0.000009791 -0.000009028 0.000007130 0.000010059 0.000003903 -0.000017496 0.000011383 0.000022356 -0.000021749 -0.000004788 -0.000003402 0.000010831 0.000009448 0.000009594 -0.000022839 -0.000002539 -0.000000804 0.000009330 -0.000011599 -0.000014809 -0.000003718 -0.000011063 -0.000012139 0.000005683 0.000008457 108.0517 AuxInfo=1/0/N:5,8,7,4,6,3,2,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;;s4;s1s2s4;s3s4;s1;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103507 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0517 0 1 AuxInfo=1/0/N:5,8,7,4,6,3,2,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;;s4;s1s2s4;s3s4;s1;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27977.inp" -scrdir="/scratch/" chk=000103507-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000164 0.000040 0.028275 0.012502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.453841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.9709746324 96 224 96 31 31 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:5,8,7,4,6,3,2,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;;s4;s1s2s4;s3s4;s1;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.331345 0.000000 3.273190 3.492611 0.000000 2.393763 2.475829 2.488326 0.000000 3.709416 2.941591 3.580982 1.549043 0.000000 1.392248 1.249623 2.852423 1.525307 2.550812 0.000000 3.165653 3.338216 1.248148 1.538971 2.524864 2.524448 0.000000 1.484526 2.747715 4.261117 3.770443 4.949023 2.435587 4.444124 0.000000 2.445390 3.287815 3.099669 1.109331 2.189863 2.150683 2.125801 3.919423 0.000000 3.897385 3.160724 4.526450 2.194352 1.102862 2.857908 3.484826 5.045221 2.502358 0.000000 4.547019 4.000619 3.880271 2.198555 1.105202 3.506813 2.705469 5.884975 2.571024 1.787600 0.000000 4.104917 2.697294 3.659701 2.191077 1.102473 2.759770 2.855320 5.146884 3.103516 1.784090 1.797887 0.000000 4.161328 4.312070 2.066977 2.224631 2.735202 3.516004 1.121666 5.509334 2.553524 3.726552 2.440129 3.163498 0.000000 2.128238 2.763785 4.019017 4.095131 5.259312 2.728460 4.476883 1.102464 4.466686 5.522614 6.191933 5.264528 5.590661 0.000000 2.133529 2.703319 5.047467 4.152733 5.066229 2.725290 5.083830 1.102911 4.335573 4.957362 6.087149 5.201652 6.127511 1.799865 0.000000 2.060131 3.810703 4.822452 4.450683 5.743127 3.313095 5.038306 1.098593 4.367286 5.813947 6.601536 6.069057 6.048411 1.816198 1.817699 0.000000 C5H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0517 AuxInfo=1/0/N:5,8,7,4,6,3,2,1/CRV:3.3,5.3,6.1,7.1/rA:16OO1O1CCC3C3CHHHHHHHH/rB:;;;s4;s1s2s4;s3s4;s1;s4;s5;s5;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.8447022 1.5217007 1.2038700 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= 2080 NPrTT= 10632 LenC2= 2026 LenP2D= 7472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.50D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -420.261646049152 -420.312157335222 -0.050511286070 -420.381954158887 -0.069796823665 -419.951307163338 0.430646995549 -420.437480953752 -0.486173790414 -420.464036897982 -0.026555944230 -420.471950416681 -0.007913518699 -420.472274155394 -0.000323738712 -420.472290608076 -0.000016452682 -420.472305921301 -0.000015313226 -420.472305474487 0.000000446814 -420.472306030736 -0.000000556249 -420.472306030388 0.000000000348 -420.472306034748 -0.000000004360 -420.472306034906 -0.000000000158 -420.472306034925 -0.000000000019 -420.472306034937 -0.000000000011 -420.472306035 17 4.185700181062e+02 -1.734938798184e+03 5.209254994103e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11811926. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11805514. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.95D-15 1.96D-09 XBig12= 7.07D+01 4.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 3.24D+01 1.55D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 6.95D-02 3.21D-02. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 4.08D-05 1.02D-03. 29 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 4.37D-09 9.66D-06. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 3.25D-13 9.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.25D-15 Solved reduced A of dimension 224 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.266 -3.961 59.978 -1.805 -0.206 52.521 101.039 -10.207 103.752 -5.670 -4.223 106.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT276.800S 2017-07-29T18:07:28.000+02:00 -18.81417 -18.78430 -18.76779 -10.03561 -10.00723 -9.95291 -9.94348 -9.91024 -1.01527 -0.97723 -0.93765 -0.74956 -0.66741 -0.60993 -0.56303 -0.49742 -0.46372 -0.44752 -0.42036 -0.41374 -0.39696 -0.38911 -0.36927 -0.35406 -0.34995 -0.33624 -0.32710 -0.30931 -0.26302 -0.23645 -0.22106 -0.08999 -0.05474 0.03900 0.08886 0.09195 0.10570 0.11157 0.13474 0.14268 0.15936 0.16349 0.17258 0.17455 0.18318 0.21463 0.22788 0.23560 0.25123 0.25878 0.27643 0.28411 0.30225 0.33296 0.34165 0.35492 0.37546 0.41639 0.43839 0.44538 0.48714 0.49853 0.50890 0.58142 0.65037 0.66010 0.69233 0.72378 0.74263 0.79110 0.81194 0.83590 0.86345 0.91102 0.91706 0.97337 1.01484 1.03180 1.04510 1.05777 1.08347 1.09872 1.13421 1.20720 1.32573 1.60829 1.65096 1.70887 22.35520 22.47188 22.50144 22.56783 22.62970 41.48353 41.49615 41.53446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C H H H H H H H H -0.262633 -0.227745 -0.163612 -0.228887 -0.691524 0.263092 -0.051961 -0.503965 0.259762 0.237239 0.214087 0.256313 0.172632 0.251443 0.241007 0.234752 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O C C C C C -0.262633 -0.227745 -0.163612 0.030875 0.016115 0.263092 0.120671 0.223237 0.00000 1.40624357e-01 -5.23679080e-01 -1.08858934e+00 7.22663836e+01 -3.96057838e+00 5.99779951e+01 -1.80534357e+00 -2.05514715e-01 5.25214159e+01 0.0003 0.0005 0.0007 1.9104 8.2464 11.7869 46.6288 83.2181 96.6060 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 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 46.5305 83.2053 96.5705 112.5591 187.4330 200.4914 207.9031 292.9361 314.5840 454.3691 504.7714 615.1446 754.1894 774.9759 885.1767 898.8116 935.0214 1029.0048 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