Gaussian 09 GINC-KIMIK2076 CBGUSER 000020766 EM64L-G09RevD.01 25-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 80.0416 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.1/rA:12OO1C3CC3C3HHHHHH/rB:;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13330.inp" -scrdir="/scratch/" chk=000020766.chk nprocshared=4 mem=3GB #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 000020766 1 2 3 4 5 6 7 8 9 10 11 12 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 4 4 4 5 5 6 3 4 6 5 7 8 9 10 6 11 12 1.3692 1.418 1.2251 1.335 1.0833 1.0942 1.0959 1.0957 1.4745 1.0828 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 5 1 1 1 8 8 9 3 3 6 2 2 5 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 7 7 8 9 10 9 10 10 6 11 11 5 12 12 111.1859 124.5074 113.1244 122.3625 108.1379 111.1974 111.0156 108.0664 107.9588 110.3355 118.6809 122.4486 118.8696 121.9345 121.7154 116.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 3 1 1 7 7 3 3 11 11 1 1 1 1 1 3 3 3 3 5 5 5 5 3 3 4 4 4 5 5 5 5 6 6 6 6 5 7 8 9 10 6 11 6 11 2 12 2 12 -149.9985 30.8561 175.6896 57.196 -66.0536 -179.9602 0.4039 -0.8907 179.4734 179.9978 0.0639 -0.353 179.7131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1134 LenP2D= 4385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.31D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.01101 0.01214 0.02069 0.02886 0.04094 0.07347 0.10195 0.10781 0.13321 0.15872 0.16016 0.16055 0.16163 0.16551 0.21259 0.21711 0.22315 0.26009 0.31326 0.32990 0.34134 0.34221 0.34446 0.35619 0.36440 0.39169 0.52383 0.57375 0.84809 RFO step: Lambda=-2.70844059D-07. 1 2 3 0.00257118 0.00000443 0.00000000 0.00000416 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2.60561 2.79054 2.39054 2.58740 2.08527 2.07663 2.08891 2.08938 2.76551 2.06853 2.12215 2.02897 2.12684 2.03934 2.11700 1.83994 1.92916 1.93271 1.91797 1.91742 1.92498 2.09086 2.11582 2.07650 2.17881 2.10263 2.00175 -3.12367 0.02007 -3.08734 1.12416 -1.01447 -3.13879 0.00316 0.00056 -3.14068 -3.14130 -0.00024 -0.00005 3.14100 0.00005 -0.00017 0.00016 0.00006 0.00004 0.00001 0.00005 0.00006 0.00002 0.00002 0.00008 0.00005 -0.00007 0.00004 0.00003 -0.00004 0.00005 0.00003 0.00001 0.00001 -0.00006 -0.00005 0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00004 -0.00006 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00036 -0.00057 -0.00001 0.00005 0.00038 0.00019 0.00022 0.00025 0.00040 0.00017 0.00040 0.00044 -0.00017 0.00018 -0.00001 0.00002 0.00037 0.00035 -0.00016 -0.00014 -0.00042 -0.00025 0.00064 -0.00039 0.00011 0.00031 -0.00042 -0.00061 0.00035 -0.00168 -0.00169 -0.00165 0.00053 0.00049 -0.00048 -0.00052 0.00027 0.00079 0.00032 0.00083 -0.00008 -0.00034 0.00008 0.00002 -0.00014 -0.00010 0.00006 0.00003 -0.00009 -0.00008 0.00001 -0.00001 -0.00010 -0.00001 0.00012 -0.00016 0.00029 0.00003 0.00004 0.00005 -0.00024 -0.00012 0.00011 0.00002 0.00008 -0.00016 0.00008 -0.00105 -0.00143 -0.00311 -0.00322 -0.00313 -0.00025 -0.00013 0.00014 0.00026 0.00012 -0.00037 0.00000 -0.00049 0.00028 -0.00090 0.00007 0.00008 0.00025 0.00009 0.00028 0.00028 0.00031 0.00008 0.00040 0.00043 -0.00027 0.00016 0.00011 -0.00015 0.00066 0.00038 -0.00012 -0.00009 -0.00066 -0.00037 0.00075 -0.00038 0.00019 0.00016 -0.00035 -0.00167 -0.00108 -0.00479 -0.00490 -0.00478 0.00028 0.00036 -0.00033 -0.00026 0.00039 0.00042 0.00032 0.00034 2.60589 2.78964 2.39061 2.58748 2.08552 2.07672 2.08919 2.08967 2.76583 2.06861 2.12255 2.02939 2.12657 2.03950 2.11711 1.83979 1.92983 1.93310 1.91785 1.91733 1.92432 2.09049 2.11657 2.07613 2.17900 2.10278 2.00140 -3.12534 0.01899 -3.09213 1.11925 -1.01925 -3.13851 0.00352 0.00022 -3.14094 -3.14090 0.00018 0.00027 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000053 0.006601 0.002572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.911856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 4 4 4 5 5 6 3 4 6 5 7 8 9 10 6 11 12 1.3788 1.4767 1.265 1.3692 1.1035 1.0989 1.1054 1.1057 1.4634 1.0946 1.123 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 1 1 5 1 1 1 8 8 9 3 3 6 2 2 5 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 7 7 8 9 10 9 10 10 6 11 11 5 12 12 116.2512 121.8591 116.8456 121.2951 105.4206 110.5329 110.7363 109.8918 109.86 110.2932 119.7974 121.2277 118.9748 124.8366 120.4717 114.6917 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 4 4 3 3 3 1 1 7 7 3 3 11 1 1 1 1 1 3 3 3 3 5 5 5 3 3 4 4 4 5 5 5 5 6 6 6 5 7 8 9 10 6 11 6 11 2 12 2 -178.9734 1.1499 -176.8917 64.4095 -58.1248 -179.8395 0.1812 0.0318 -179.9475 -179.983 -0.0137 -0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.1/rA:12OO1C3CC3C3HHHHHH/rB:;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 4.747603 0.000000 1.369151 3.538817 0.000000 1.418015 5.779019 2.299701 0.000000 2.393286 2.363431 1.335013 3.526520 0.000000 3.715900 1.225091 2.417788 4.655991 1.474459 0.000000 2.052590 3.871682 1.083306 2.408658 2.122278 2.649744 0.000000 2.043040 6.684777 3.230528 1.094178 4.363231 5.612812 3.471925 0.000000 2.082193 5.720995 2.567526 1.095890 3.649133 4.631066 2.586765 1.772548 0.000000 2.079830 6.090375 2.632956 1.095692 3.965082 4.895918 2.323432 1.771180 1.798911 0.000000 2.700186 2.646871 2.122750 3.979755 1.082843 2.210954 3.094172 4.619420 4.141049 4.600167 0.000000 3.979812 2.034159 2.611109 4.662883 2.198625 1.102889 2.367792 5.709095 4.592863 4.685446 3.151891 0.000000 22.7710311 1.3634791 1.3143856 -9.91114 -1.01808 -0.96398 -0.74259 -0.66387 -0.56932 -0.53227 -0.47838 -0.46283 -0.44277 -0.40198 -0.37321 -0.35891 -0.35469 -0.32550 -0.29590 -0.22705 -0.19940 -0.08541 0.00942 0.04027 0.08202 0.09998 0.12144 0.13965 0.16189 0.16450 0.19210 0.20127 0.22214 0.24938 0.26345 0.28669 0.30414 0.32592 0.33663 0.34614 0.37476 0.39334 0.43773 0.47230 0.50203 0.54071 0.58707 0.68949 0.70172 0.74345 0.76253 0.80095 0.81688 0.84166 0.86867 0.93988 1.00169 1.03760 1.07564 1.16137 1.24269 1.28785 1.62505 1.71941 22.30868 22.48385 22.50039 22.67395 41.48467 41.54525 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 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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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13228 0.85943 0.94735 0.87608 0.99117 1.17392 1.29183 0.13157 0.35232 0.45208 1.13250 0.85919 0.97799 0.84285 1.13314 1.26795 0.98340 0.24507 0.39978 0.34833 1.17450 0.81414 0.78496 0.39716 0.84825 0.90369 0.80022 -0.02695 0.13568 0.22536 1.17428 0.81432 0.75047 0.66905 0.83785 0.86718 0.96760 0.13206 0.15435 0.17474 1.17435 0.81414 0.75747 0.48566 0.90719 0.92605 0.81366 0.01726 0.14391 0.21098 1.17459 0.81408 0.80063 0.43129 0.87655 0.92174 0.71789 0.06914 0.13698 0.17040 0.52236 0.26466 0.51537 0.23048 0.51652 0.25268 0.51687 0.26167 0.51027 0.20395 0.51954 0.32455 4.9797 -2.3867 0.2939 5.5299 -41.9645 -33.9910 -35.6451 -2.4700 -1.9381 -1.3282 -4.7643 3.2092 1.5551 -2.4700 -1.9381 -1.3282 60.4130 4.9893 -0.2099 -6.5858 -7.5194 0.9933 -3.6931 0.6280 0.0793 -0.1932 -981.3940 -83.6789 -49.7376 4.2563 -15.4985 6.9347 0.4910 3.8136 3.7533 -168.3134 -158.9004 -21.3868 -0.4711 1.3274 0.5962 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.1/rA:12OO1C3CC3C3HHHHHH/rB:;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 4.816176 0.000000 1.378828 3.629583 0.000000 1.476690 6.053409 2.425479 0.000000 2.401840 2.420123 1.369195 3.711404 0.000000 3.732966 1.265017 2.451088 4.869489 1.463447 0.000000 2.119676 3.954109 1.103479 2.553120 2.159166 2.689588 0.000000 2.061842 6.867751 3.305464 1.098905 4.460889 5.745520 3.610923 0.000000 2.132512 6.267087 2.759888 1.105405 4.050485 5.061968 2.643230 1.804474 0.000000 2.135243 6.233790 2.718198 1.105655 4.029554 5.017820 2.550915 1.804328 1.814433 0.000000 2.674832 2.717532 2.151024 4.134973 1.094618 2.211760 3.135280 4.664285 4.580811 4.589881 0.000000 3.996816 2.074174 2.618348 4.854986 2.185369 1.122994 2.368565 5.850271 4.918587 4.847569 3.158746 0.000000 26.0372920 1.2785569 1.2285604 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1132 LenP2D= 4350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.55D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -305.908417468415 -305.843785836473 0.064631631942 -306.002684430954 -0.158898594481 -306.024591514311 -0.021907083357 -306.031460449150 -0.006868934839 -306.032433423012 -0.000972973862 -306.032513171198 -0.000079748186 -306.032521180635 -0.000008009437 -306.032522491715 -0.000001311080 -306.032535645951 -0.000013154236 -306.032535658244 -0.000000012293 -306.032535666366 -0.000000008122 -306.032535672972 -0.000000006606 -306.032535675253 -0.000000002281 -306.032535675429 -0.000000000176 -306.032535675429 0.000000000000 -306.032535675432 -0.000000000003 -306.032535675 17 3.050973868407e+02 -1.143608468509e+03 3.188912582795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95916030e+00 -9.39002439e-01 1.15624093e-01 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 -0.014094541 0.024046238 -0.001776038 -0.054306347 0.014005383 -0.010984315 0.016161938 -0.004062502 0.006267516 0.030078958 -0.010059520 -0.004544749 -0.022370962 -0.000120932 0.000417885 0.042460174 0.004231108 0.005043026 -0.003918868 -0.014933006 0.003985755 0.002828810 0.004051032 0.000048453 -0.000608090 -0.005199372 -0.004797723 0.001374474 -0.007533650 0.005487360 -0.001538981 0.006688131 -0.003313448 0.003933434 -0.011112909 0.004166278 0.054306347 0.015246757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -306.042884075847 -306.042899984126 -0.000015908278 -306.042896861131 0.000003122995 -306.042900401066 -0.000003539936 -306.042900516146 -0.000000115080 -306.042900534254 -0.000000018108 -306.042900535275 -0.000000001021 -306.042900535369 -0.000000000094 -306.042900535370 -0.000000000001 -306.042900535 9 3.046426611950e+02 -1.133935269158e+03 3.143919915848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 402653184 MDV= 399163689 LenX= 399163689 LenY= 399158064 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= 2628 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 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 -18.827654 -18.746061 -9.991463 -9.976479 -9.976057 -9.913654 -1.003476 -0.934404 -0.736726 -0.666866 -0.569435 -0.524468 -0.476837 -0.453861 -0.438616 -0.397851 -0.370929 -0.350082 -0.345495 -0.319539 -0.310837 -0.220778 -0.193577 -0.089121 0.009509 0.013490 0.073038 0.085650 0.121382 0.131233 0.151086 0.155871 0.187784 0.205441 0.211546 0.239767 0.265820 0.280038 0.287782 0.329880 0.343915 0.347557 0.366128 0.374329 0.431664 0.454686 0.486524 0.510200 0.564827 0.694017 0.704143 0.747292 0.751006 0.802847 0.814391 0.827171 0.864127 0.970376 0.990352 1.011913 1.058281 1.152886 1.213924 1.299356 1.622028 1.716328 22.293578 22.477165 22.487189 22.659802 41.471825 41.548096 29.116931 29.117815 15.957869 15.957615 15.958355 15.954213 2.572995 2.662948 1.685444 1.659966 1.810129 1.258219 1.787789 1.263101 1.193418 1.330057 1.438722 1.366472 2.190541 1.788313 2.086974 1.888701 2.274744 1.962953 1.623396 1.911886 1.226818 1.506874 1.153523 1.436616 1.211415 1.313441 1.398445 1.157287 1.863239 1.492442 1.261048 2.362971 1.159409 1.368957 1.351712 1.589366 1.523016 2.198923 2.124509 1.775934 1.831763 3.253941 2.725570 2.712165 2.562376 2.431060 2.674716 2.763739 2.804215 2.992038 2.945380 2.720770 2.749658 2.500120 2.673072 2.650248 2.654861 2.726458 5.078966 5.237172 57.402866 57.393990 57.393490 57.394224 105.847160 105.843461 3.046426611950D+02 PT236.900S 2017-04-25T13:52:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C H H H H H H -0.208029 -0.190209 -0.057009 -0.541894 -0.250657 -0.113299 0.212982 0.254144 0.230806 0.221464 0.285787 0.155913 0.00000 -9.91365 -1.00348 -0.93440 -0.73673 -0.66687 -0.56944 -0.52447 -0.47684 -0.45386 -0.43862 -0.39785 -0.37093 -0.35008 -0.34550 -0.31954 -0.31084 -0.22078 -0.19358 -0.08912 0.00951 0.01349 0.07304 0.08565 0.12138 0.13123 0.15109 0.15587 0.18778 0.20544 0.21155 0.23977 0.26582 0.28004 0.28778 0.32988 0.34391 0.34756 0.36613 0.37433 0.43166 0.45469 0.48652 0.51020 0.56483 0.69402 0.70414 0.74729 0.75101 0.80285 0.81439 0.82717 0.86413 0.97038 0.99035 1.01191 1.05828 1.15289 1.21392 1.29936 1.62203 1.71633 22.29358 22.47716 22.48719 22.65980 41.47183 41.54810 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 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 -18.82765 -18.74606 -9.99146 -9.97648 -9.97606 -9.91365 -1.00348 -0.93440 -0.73673 -0.66687 -0.56944 -0.52447 -0.47684 -0.45386 -0.43862 -0.39785 -0.37093 -0.35008 -0.34550 -0.31954 -0.31084 -0.22078 -0.19358 -0.08912 0.00951 0.01349 0.07304 0.08565 0.12138 0.13123 0.15109 0.15587 0.18778 0.20544 0.21155 0.23977 0.26582 0.28004 0.28778 0.32988 0.34391 0.34756 0.36613 0.37433 0.43166 0.45469 0.48652 0.51020 0.56483 0.69402 0.70414 0.74729 0.75101 0.80285 0.81439 0.82717 0.86413 0.97038 0.99035 1.01191 1.05828 1.15289 1.21392 1.29936 1.62203 1.71633 22.29358 22.47716 22.48719 22.65980 41.47183 41.54810 0.58056 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.12505 0.00249 0.01673 0.02884 0.04488 -0.00689 -0.00572 0.01394 -0.00058 -0.00453 0.01570 -0.00019 -0.00203 0.00167 -0.03855 0.00032 0.00575 0.00034 -0.00088 -0.05901 -0.00201 0.02378 -0.00831 -0.00914 0.00304 -0.01072 0.00965 -0.00375 -0.02598 0.01306 -0.00049 0.01446 0.00746 -0.01074 0.00101 0.00018 0.00048 -0.01417 0.01092 -0.01944 -0.01702 0.00205 -0.01326 0.00408 0.01760 -0.00386 -0.00308 -0.00132 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0.02918 0.17666 -0.67248 -0.04224 0.33937 -0.01803 0.24797 -1.47489 0.42419 -0.18221 -1.00123 1.87952 0.64484 -0.04940 0.28106 0.18961 0.15131 0.13823 -0.01065 -0.15996 0.07662 -0.01606 0.03052 -0.01325 -0.00002 0.00001 -0.00050 -0.00037 -0.00017 -0.00007 0.00447 0.00683 0.06536 0.04578 -0.04680 0.13941 -0.00682 0.10066 -0.00062 -0.04475 0.21955 0.00363 -0.09134 -0.00335 0.06402 -0.00006 0.02095 -0.00011 0.00068 0.05499 0.03884 0.04174 0.11096 0.10083 0.00112 0.03070 0.01371 0.00250 0.02306 -0.05644 0.00187 0.01950 0.08504 -0.14670 0.03713 -0.10033 0.00105 0.07104 -0.11662 -0.06935 0.04902 0.07559 -0.13392 -0.00783 -0.05849 -0.05176 -0.01229 -0.13655 -0.00331 0.02654 0.29706 0.06399 0.29538 -0.00033 0.14830 -0.38100 -0.25230 1.45458 -0.02072 -0.00137 0.03215 0.00575 -0.00173 -0.00998 0.00203 -0.00058 0.00090 0.00023 0.00287 0.00271 0.00140 0.00027 -0.00182 0.01275 -0.01294 -0.01922 -0.01171 0.05988 0.00318 0.03226 -0.00157 -0.02932 0.10283 0.00302 -0.12341 -0.00337 0.08440 0.00000 0.02721 -0.00144 0.00484 0.33482 0.04589 0.22348 0.72248 0.74581 -0.01864 0.27542 -0.12686 0.00325 -0.10056 0.11197 0.00036 -0.06457 1.31587 -1.56487 0.28046 -0.47528 0.07325 1.31786 -0.29362 -3.41557 -0.28868 0.45932 -1.98668 -0.25003 -1.24219 -0.85551 -0.28107 0.09558 0.41572 0.09809 -0.88038 -0.20177 -0.94537 0.03538 -0.82205 1.17772 0.93559 -4.41676 -0.85150 -0.17265 -0.16247 -0.05862 -0.00482 0.07553 -0.09828 -0.01706 -0.00002 -0.00023 -0.00037 -0.00034 -0.00006 -0.00020 0.00155 0.03161 0.02862 0.03826 -0.07351 -0.14362 -0.09669 -0.12186 0.00146 -0.08327 0.08687 0.00186 -0.10460 -0.00029 0.01009 0.00049 0.15742 -0.00005 0.00022 0.01098 -0.00197 -0.01092 -0.10903 0.01796 -0.00315 0.00613 0.09216 -0.01172 -0.07156 -0.04145 0.00153 0.01468 -0.06150 -0.00709 -0.04081 0.17455 0.01070 0.06942 -0.10678 -0.01550 0.14144 0.06757 -0.04166 -0.00100 -0.01672 -0.07648 -0.02952 -0.05938 -0.29176 -0.16192 -0.33940 0.30569 0.52161 0.02919 0.49792 0.67333 0.90651 0.18741 0.27359 -0.25804 0.02788 0.00398 0.00598 -0.00640 0.00902 0.01751 -0.00013 0.00125 0.00226 0.00190 -0.00006 -0.00014 0.00000 -0.01536 -0.00254 0.00873 -0.02184 -0.06601 -0.02799 -0.06011 0.00059 -0.04531 0.02384 0.00228 -0.16111 -0.00123 0.03883 0.00065 0.31780 0.00020 -0.00041 0.04245 -0.07507 -0.55956 -0.76986 0.45217 0.05303 -0.17563 0.56908 -0.12472 -0.86619 0.16569 -0.00357 -0.20040 -0.86866 -0.29099 -0.30229 1.39853 0.10338 1.88917 0.31177 -1.55935 1.33842 -0.28598 -0.57117 -0.12969 -0.73345 -1.21800 -0.43907 -1.30887 0.21019 0.74652 0.56118 -0.63981 -1.39712 -0.05903 -1.14927 -1.22126 -2.22966 -1.16929 -1.09376 1.23472 -0.10954 -0.00183 -0.02882 0.07685 -0.04031 -0.12460 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13235 0.85937 0.95118 0.88702 0.96631 1.18280 1.27468 0.13640 0.37635 0.45868 1.13257 0.85914 0.97988 0.86196 1.10071 1.27767 0.97557 0.25862 0.41086 0.36630 1.17456 0.81421 0.78606 0.41735 0.83352 0.91254 0.77214 -0.02472 0.12952 0.23268 1.17437 0.81432 0.75180 0.68540 0.76514 0.89465 0.97086 0.10222 0.17268 0.18475 1.17436 0.81418 0.75624 0.48804 0.89264 0.93091 0.80811 0.01305 0.13316 0.22569 1.17464 0.81413 0.79671 0.43726 0.86908 0.92277 0.69798 0.06493 0.13255 0.18845 0.51130 0.27520 0.51189 0.23201 0.51120 0.25595 0.51125 0.25924 0.50554 0.21919 0.51172 0.34822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C H H H H H H -0.225134 -0.223269 -0.047836 -0.516198 -0.236382 -0.098487 0.213499 0.256107 0.232858 0.229512 0.275271 0.140060 0.00000 2.38927634e+00 -1.00874938e+00 9.25635969e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0729 -2.5640 0.2353 6.5962 -41.6532 -33.4502 -36.3800 -1.7230 0.5738 -0.6423 -4.4920 3.7109 0.7811 -1.7230 0.5738 -0.6423 80.3254 4.9026 2.6486 -3.1570 -9.4378 -2.2793 -2.0364 0.8841 0.4637 1.1561 -1050.9728 -81.7916 -49.0273 26.7164 29.9294 19.6497 2.8518 29.5946 4.7990 -176.8760 -169.1839 -21.7946 1.6477 8.4873 4.2109 0 -306.0429005 9.674E-9 7.738E-5 -3.3397263,2.7589627,0.5807635,-1.2810385,0.4266161,-0.4775303 C01 [X(C4H6O2)] 2.3892763 -1.0087494 0.0925636 @ 0.000192747 -0.000022493 0.000104114 -0.000153976 0.000051340 -0.000021860 -0.000023446 -0.000122163 -0.000083354 -0.000169169 0.000189715 -0.000064710 0.000042467 0.000087140 -0.000017704 0.000116756 0.000036297 0.000015727 -0.000003491 -0.000039596 0.000019774 -0.000012266 0.000014766 -0.000022427 0.000009007 -0.000089986 0.000017959 0.000021709 -0.000041324 0.000051522 -0.000037223 0.000012019 -0.000013200 0.000016885 -0.000075716 0.000014159 80.0416 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.1/rA:12OO1C3CC3C3HHHHHH/rB:;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000020766 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0416 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.1/rA:12OO1C3CC3C3HHHHHH/rB:;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9305.inp" -scrdir="/scratch/" chk=000020766-Freq.chk nprocshared=4 mem=3GB #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 000020766 1 2 3 4 5 6 7 8 9 10 11 12 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000199 0.000078 0.094311 0.038007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.421203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 208.8577142327 72 168 72 23 23 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.1/rA:12OO1C3CC3C3HHHHHH/rB:;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 0.000000 4.816176 0.000000 1.378828 3.629583 0.000000 1.476690 6.053409 2.425479 0.000000 2.401840 2.420123 1.369195 3.711404 0.000000 3.732966 1.265018 2.451088 4.869489 1.463446 0.000000 2.119676 3.954110 1.103479 2.553120 2.159166 2.689588 0.000000 2.061841 6.867751 3.305464 1.098905 4.460889 5.745519 3.610923 0.000000 2.132512 6.267087 2.759889 1.105405 4.050485 5.061968 2.643230 1.804474 0.000000 2.135242 6.233790 2.718197 1.105655 4.029553 5.017819 2.550915 1.804327 1.814433 0.000000 2.674833 2.717531 2.151024 4.134973 1.094618 2.211759 3.135280 4.664284 4.580811 4.589881 0.000000 3.996816 2.074175 2.618348 4.854986 2.185369 1.122994 2.368565 5.850271 4.918587 4.847569 3.158745 0.000000 C4H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.1/rA:12OO1C3CC3C3HHHHHH/rB:;s1;s1;s3;s2s5;s3;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;;; 26.0372972 1.2785569 1.2285603 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= 1176 NPrTT= 6030 LenC2= 1132 LenP2D= 4350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.55D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 71 71 71 71 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -305.913525080711 -305.939826278101 -0.026301197390 -305.994568974085 -0.054742695983 -305.708946211483 0.285622762602 -306.019516940885 -0.310570729402 -306.040807824306 -0.021290883421 -306.042804917010 -0.001997092704 -306.042906828710 -0.000101911701 -306.042910354856 -0.000003526145 -306.042913043885 -0.000002689029 -306.042900384976 0.000012658909 -306.042900400340 -0.000000015364 -306.042900407881 -0.000000007540 -306.042900409106 -0.000000001225 -306.042900413042 -0.000000003937 -306.042900413111 -0.000000000068 -306.042900413112 -0.000000000001 -306.042900413 17 3.046426532026e+02 -1.133935248449e+03 3.143919806011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 402653184 MDV= 399163569 LenX= 399163569 LenY= 399157944 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4352368. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.89D-15 2.56D-09 XBig12= 3.47D+02 1.76D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.89D-15 2.56D-09 XBig12= 1.76D+02 3.61D+00. 36 vectors produced by pass 2 Test12= 2.89D-15 2.56D-09 XBig12= 8.03D-01 1.91D-01. 36 vectors produced by pass 3 Test12= 2.89D-15 2.56D-09 XBig12= 3.74D-04 2.87D-03. 20 vectors produced by pass 4 Test12= 2.89D-15 2.56D-09 XBig12= 2.42D-08 2.85D-05. 2 vectors produced by pass 5 Test12= 2.89D-15 2.56D-09 XBig12= 1.93D-12 2.24D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 166 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.076 3.354 41.642 0.009 -0.084 26.596 227.979 15.035 68.840 -0.322 -0.170 37.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT108.500S 2017-04-25T13:53:20.000+02:00 -18.82766 -18.74606 -9.99146 -9.97648 -9.97606 -9.91366 -1.00348 -0.93440 -0.73673 -0.66687 -0.56943 -0.52447 -0.47684 -0.45386 -0.43862 -0.39785 -0.37093 -0.35008 -0.34549 -0.31954 -0.31084 -0.22078 -0.19358 -0.08912 0.00951 0.01349 0.07303 0.08565 0.12138 0.13123 0.15109 0.15587 0.18779 0.20542 0.21155 0.23977 0.26581 0.28003 0.28778 0.32989 0.34395 0.34752 0.36613 0.37433 0.43167 0.45468 0.48651 0.51020 0.56484 0.69401 0.70414 0.74729 0.75100 0.80285 0.81440 0.82717 0.86414 0.97038 0.99036 1.01191 1.05828 1.15288 1.21391 1.29931 1.62202 1.71631 22.29358 22.47716 22.48719 22.65980 41.47182 41.54810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C H H H H H H -0.225153 -0.223271 -0.047691 -0.516208 -0.236407 -0.098487 0.213409 0.256107 0.232856 0.229511 0.275269 0.140064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O C C C C -0.225153 -0.223271 0.165718 0.202267 0.038862 0.041577 0.00000 2.42189556e+00 9.32516196e-01 2.46151837e-03 1.00075617e+02 3.35409170e+00 4.16421157e+01 8.72408978e-03 -8.41979821e-02 2.65963190e+01 -4.8531 -0.0004 0.0005 0.0006 2.5696 9.0140 66.4767 105.9153 146.8301 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 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 66.3133 105.8850 146.8295 187.3321 335.3000 352.5136 426.5451 578.5619 840.1171 916.4539 945.0817 977.9973 1107.5497 1110.8505 1149.9809 1202.2278 1240.6405 1309.4745 1388.6858 1435.1465 1461.1879 1469.0647 1601.6073 1649.4595 2837.8170 2979.2752 3063.7065 3077.4951 3141.3273 3168.4341 1.4356 2.1711 4.1224 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