Gaussian 09 GINC-KIMIK2035 CBGUSER 000242818 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 112.04039999999999 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.1,6.1/rA:12OOO1O1CCC3C3HHHH/rB:;;;;s1s2;s1s3s5;s2s4s5;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6709.inp" -scrdir="/scratch/" chk=000242818.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000242818 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 R12 1 1 2 2 3 4 5 5 5 5 6 6 6 7 6 8 7 8 7 8 9 10 11 12 1.4316 1.3905 1.4316 1.3905 1.1974 1.1974 1.5033 1.5033 1.1223 1.1166 1.1011 1.1071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 7 8 8 9 1 1 1 2 2 11 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 8 9 10 9 10 10 2 11 12 11 12 12 3 5 5 4 5 5 119.0241 119.0229 114.2549 109.3036 110.202 109.3057 110.1983 102.9695 110.939 109.8994 104.9576 109.8972 104.959 116.0115 116.6832 115.6994 127.6088 116.6834 115.6985 127.6084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 8 8 8 6 6 8 8 9 9 10 10 7 7 9 9 10 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 6 6 6 8 8 7 7 7 7 7 7 8 8 8 8 8 8 2 11 12 3 5 1 11 12 4 5 1 3 1 3 1 3 2 4 2 4 2 4 -46.7061 75.0326 -159.5547 -172.2981 8.6838 46.7228 -75.0172 159.5705 172.3323 -8.7136 29.89 -149.0024 152.7124 -26.18 -94.8128 86.2947 -29.8749 148.9455 -152.6962 26.1242 94.8299 -86.3497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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= 1596 NPrTT= 8436 LenC2= 1552 LenP2D= 6054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.34D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.01175 0.01282 0.01443 0.03890 0.05054 0.07027 0.08512 0.10133 0.10232 0.11557 0.12232 0.12972 0.22174 0.23334 0.23619 0.25017 0.27085 0.30864 0.31368 0.31429 0.31953 0.33044 0.33621 0.36942 0.38981 0.44291 0.46213 1.02824 1.06145 RFO step: Lambda=-1.09267055D-06. 1 2 3 0.00135198 0.00000254 0.00000000 0.00001807 0.00001792 0.00001792 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.77412 2.68355 2.77413 2.68354 2.33419 2.33419 2.89773 2.89770 2.07671 2.09880 2.09199 2.07065 2.01504 2.01496 1.98977 1.91102 1.88722 1.91118 1.88684 1.87411 1.96227 1.91612 1.85432 1.91597 1.85442 1.96006 2.09776 1.98974 2.19562 2.09779 1.98969 2.19555 -0.90283 1.23545 -2.92433 -3.05084 0.10253 0.90426 -1.23410 2.92571 3.05396 -0.10501 0.67824 -2.45080 2.82582 -0.30322 -1.42058 1.73356 -0.67689 2.44618 -2.82438 0.29869 1.42214 -1.73797 -0.00001 0.00004 -0.00003 0.00005 0.00036 0.00038 -0.00002 0.00001 -0.00004 0.00000 0.00003 0.00003 -0.00007 -0.00006 0.00001 0.00005 -0.00013 -0.00002 0.00001 0.00008 0.00014 -0.00007 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 0.00005 -0.00004 -0.00005 0.00004 0.00002 0.00005 0.00008 -0.00001 -0.00009 -0.00002 -0.00010 -0.00010 -0.00002 -0.00003 0.00010 -0.00006 0.00001 -0.00004 0.00003 0.00001 0.00008 0.00002 0.00016 -0.00004 0.00010 -0.00013 0.00001 -0.00009 -0.00009 -0.00010 -0.00008 -0.00024 -0.00024 0.00000 0.00002 0.00020 -0.00002 -0.00014 0.00005 0.00063 0.00067 0.00029 -0.00016 0.00038 -0.00025 0.00059 -0.00091 -0.00042 -0.00031 0.00039 -0.00023 0.00034 0.00027 -0.00006 0.00017 -0.00013 -0.00008 0.00020 -0.00009 0.00009 -0.00072 -0.00033 0.00036 0.00133 -0.00085 0.00000 -0.00040 -0.00200 -0.00002 -0.00175 -0.00071 -0.00199 -0.00095 -0.00295 -0.00192 0.00103 0.00315 0.00123 0.00334 0.00212 0.00424 -0.00013 0.00036 -0.00014 0.00037 0.00021 0.00021 -0.00008 -0.00004 -0.00025 0.00003 0.00025 0.00001 -0.00011 -0.00002 -0.00060 0.00065 -0.00113 0.00045 -0.00067 0.00138 0.00115 0.00016 -0.00046 0.00034 -0.00057 -0.00066 0.00005 -0.00047 0.00039 0.00000 -0.00041 0.00047 0.00124 0.00258 0.00160 -0.00460 -0.00155 -0.00299 -0.00423 -0.00328 0.00085 0.00457 0.00287 0.00611 0.00352 0.00677 0.00489 0.00814 -0.00450 -0.00054 -0.00527 -0.00131 -0.00679 -0.00283 -0.00021 0.00027 -0.00023 0.00029 -0.00003 -0.00003 -0.00010 -0.00004 -0.00005 0.00001 0.00010 0.00006 0.00049 0.00062 -0.00036 0.00051 -0.00074 0.00022 -0.00006 0.00046 0.00072 -0.00016 -0.00006 0.00010 -0.00022 -0.00039 0.00001 -0.00035 0.00029 -0.00006 -0.00027 0.00041 0.00134 0.00186 0.00127 -0.00425 -0.00023 -0.00385 -0.00422 -0.00368 -0.00115 0.00456 0.00111 0.00540 0.00152 0.00581 0.00194 0.00623 -0.00345 0.00262 -0.00403 0.00204 -0.00466 0.00141 2.77391 2.68383 2.77390 2.68383 2.33416 2.33417 2.89763 2.89766 2.07666 2.09881 2.09209 2.07071 2.01553 2.01558 1.98941 1.91153 1.88648 1.91140 1.88678 1.87458 1.96299 1.91596 1.85426 1.91607 1.85419 1.95968 2.09776 1.98939 2.19591 2.09773 1.98942 2.19596 -0.90148 1.23731 -2.92306 -3.05509 0.10230 0.90041 -1.23832 2.92203 3.05281 -0.10046 0.67934 -2.44540 2.82734 -0.29741 -1.41865 1.73979 -0.68035 2.44880 -2.82841 0.30074 1.41748 -1.73656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000093 0.005113 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570026e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 3 4 5 5 5 5 6 6 6 7 6 8 7 8 7 8 9 10 11 12 1.468 1.4201 1.468 1.4201 1.2352 1.2352 1.5334 1.5334 1.0989 1.1106 1.107 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-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 6 6 7 7 7 8 8 9 1 1 1 2 2 11 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 8 9 10 9 10 10 2 11 12 11 12 12 3 5 5 4 5 5 115.4532 115.449 114.0054 109.4934 108.1298 109.5028 108.108 107.3787 112.43 109.7854 106.2449 109.777 106.2502 112.3034 120.1925 114.0038 125.7998 120.1948 114.0009 125.7959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 7 7 7 6 6 8 8 8 6 6 8 8 9 9 10 10 7 7 9 9 10 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 6 6 6 8 8 7 7 7 7 7 7 8 8 8 8 8 2 11 12 3 5 1 11 12 4 5 1 3 1 3 1 3 2 4 2 4 2 -51.7282 70.7861 -167.5517 -174.8005 5.8746 51.8105 -70.7085 167.6307 174.9789 -6.0167 38.8601 -140.4205 161.9074 -17.3732 -81.3935 99.3259 -38.7831 140.156 -161.8252 17.1139 81.4828 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.1,6.1/rA:12OOO1O1CCC3C3HHHH/rB:;;;;s1s2;s1s3s5;s2s4s5;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.358745 0.000000 2.205160 3.974388 0.000000 3.974352 2.205161 4.635042 0.000000 2.450826 2.450810 2.427081 2.427072 0.000000 1.431581 1.431583 3.499303 3.499325 2.746037 0.000000 1.390538 2.808844 1.197394 3.624565 1.503310 2.432011 0.000000 2.808946 1.390537 3.624751 1.197394 1.503306 2.431997 2.525197 0.000000 3.344799 3.344754 2.646608 2.646469 1.122250 3.806576 2.152859 2.152882 0.000000 3.016294 3.016361 2.954980 2.955241 1.116595 3.132775 2.160108 2.160056 1.751771 0.000000 2.082070 2.082044 3.874716 3.874790 2.966133 1.101135 2.838256 2.838092 4.088300 2.941136 0.000000 2.023202 2.023222 4.220110 4.220113 3.769771 1.107138 3.283512 3.283556 4.773819 4.235632 1.872842 0.000000 3.7552558 1.9058313 1.3350651 -10.06636 -10.04511 -9.97037 -1.08353 -1.05050 -1.00721 -0.96925 -0.76743 -0.70058 -0.60572 -0.54056 -0.52965 -0.50339 -0.48035 -0.44229 -0.42084 -0.41116 -0.40442 -0.38355 -0.35119 -0.33727 -0.29534 -0.28752 -0.27011 -0.25552 -0.08087 -0.06804 0.03194 0.03907 0.07006 0.08429 0.09913 0.11118 0.14655 0.15178 0.18262 0.19561 0.21045 0.21678 0.25171 0.25903 0.28191 0.30856 0.32329 0.32553 0.33796 0.34874 0.37626 0.41363 0.48043 0.50197 0.56245 0.61104 0.64044 0.64866 0.66104 0.72832 0.75023 0.76796 0.79870 0.80975 0.82598 0.84321 0.89928 0.90797 0.96894 1.03924 1.05864 1.08296 1.09842 1.25408 1.55918 1.59948 1.67058 1.70640 22.29516 22.41926 22.42112 22.56227 41.44745 41.46853 41.51150 41.51528 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 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 -18.83518 -18.83518 -18.79071 -18.79071 -10.06638 -10.06636 -10.04511 -9.97037 -1.08353 -1.05050 -1.00721 -0.96925 -0.76743 -0.70058 -0.60572 -0.54056 -0.52965 -0.50339 -0.48035 -0.44229 -0.42084 -0.41116 -0.40442 -0.38355 -0.35119 -0.33727 -0.29534 -0.28752 -0.27011 -0.25552 -0.08087 -0.06804 0.03194 0.03907 0.07006 0.08429 0.09913 0.11118 0.14655 0.15178 0.18262 0.19561 0.21045 0.21678 0.25171 0.25903 0.28191 0.30856 0.32329 0.32553 0.33796 0.34874 0.37626 0.41363 0.48043 0.50197 0.56245 0.61104 0.64044 0.64866 0.66104 0.72832 0.75023 0.76796 0.79870 0.80975 0.82598 0.84321 0.89928 0.90797 0.96894 1.03924 1.05864 1.08296 1.09842 1.25408 1.55918 1.59948 1.67058 1.70640 22.29516 22.41926 22.42112 22.56227 41.44745 41.46853 41.51150 41.51528 -0.00614 0.58048 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.07215 -0.05254 0.04297 -0.07807 0.01250 0.02583 0.01931 0.00883 0.02429 -0.02596 -0.00184 0.01303 -0.00816 -0.00352 0.00184 0.02303 -0.02581 -0.02940 -0.00252 0.00857 0.00526 -0.01314 -0.00271 0.00865 0.04763 -0.02925 0.01785 0.01271 -0.00062 -0.00870 -0.02537 -0.01329 0.01049 0.00854 0.02764 0.01100 -0.01151 0.00781 0.01007 -0.00040 -0.00237 -0.00478 0.01750 -0.00392 -0.00242 0.00134 0.00357 0.00035 0.00534 0.00844 0.01217 -0.00718 0.00251 -0.00067 0.00755 0.00009 -0.01052 -0.00273 -0.01549 -0.00394 0.00961 0.01082 0.01084 -0.00293 0.00590 -0.00973 0.01224 -0.02234 -0.08239 0.02303 -0.06858 -0.10005 -0.00051 -0.00023 -0.00120 -0.00047 1.10772 -0.89682 0.83230 0.52094 -0.00487 0.45924 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.09573 -0.06976 0.05719 -0.10400 0.01683 0.03463 0.02585 0.01206 0.03264 -0.03505 -0.00245 0.01757 -0.01094 -0.00472 0.00250 0.03093 -0.03469 -0.03955 -0.00346 0.01148 0.00694 -0.01750 -0.00381 0.01173 0.06380 -0.03914 0.02405 0.01629 -0.00087 -0.01176 -0.03451 -0.01816 0.01433 0.01220 0.03759 0.01588 -0.01742 0.01193 0.01468 -0.00240 -0.00352 -0.00603 0.02263 -0.00539 -0.00200 0.00184 0.00458 0.00191 0.00851 0.01048 0.01705 -0.00999 0.00337 0.00038 0.01080 0.00145 -0.01583 -0.00478 -0.02332 -0.00397 0.01429 0.01728 0.01765 -0.00482 0.00988 -0.01541 0.01977 -0.03595 -0.13793 0.04007 -0.11445 -0.16970 0.00038 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0.000000 3.383871 3.383733 2.640880 2.640433 1.098950 3.751548 2.164187 2.164292 0.000000 2.902155 2.902520 3.037847 3.039010 1.110637 2.858777 2.155171 2.154870 1.780539 0.000000 2.116776 2.116676 3.926574 3.926895 2.797643 1.107033 2.804905 2.804109 3.888657 2.526700 0.000000 2.062917 2.062992 4.356009 4.356063 3.742229 1.095741 3.327560 3.327693 4.790225 3.949983 1.829448 0.000000 3.5184172 1.8569243 1.3024286 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= 88 88 88 88 88 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 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= 1596 NPrTT= 8436 LenC2= 1552 LenP2D= 6038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.84D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -454.949374478487 -454.709532266137 0.239842212350 -455.002220675406 -0.292688409268 -455.161203456500 -0.158982781094 -455.166641200415 -0.005437743915 -455.168679660751 -0.002038460336 -455.168744833176 -0.000065172425 -455.168756876668 -0.000012043493 -455.168757354542 -0.000000477874 -455.168730431453 0.000026923090 -455.168730491033 -0.000000059580 -455.168730473684 0.000000017349 -455.168730493481 -0.000000019796 -455.168730493487 -0.000000000007 -455.168730493501 -0.000000000014 -455.168730493508 -0.000000000007 -455.168730494 16 4.539048327046e+02 -1.824236587036e+03 5.373025460785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.83926303e-05 4.51874390e-01 1.14104926e+00 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 0.012494665 0.014269826 -0.004731334 -0.012502955 0.014281991 -0.004705275 0.056439272 -0.040910746 -0.011572708 -0.056448876 -0.040903105 -0.011548377 -0.000010898 -0.027947505 0.007671988 -0.000006582 0.013858457 -0.005830965 -0.030534403 0.022805346 0.009592061 0.030559705 0.022776482 0.009483479 -0.000005422 0.012110535 0.001124316 0.000012897 0.005252068 -0.003531140 0.000005053 0.005527537 0.003040066 -0.000002455 -0.001120884 0.011007889 0.056448876 0.020584319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -455.180846382120 -455.181060031247 -0.000213649127 -455.181048708542 0.000011322705 -455.181063530328 -0.000014821785 -455.181064109666 -0.000000579338 -455.181007343024 0.000056766642 -455.181007383539 -0.000000040515 -455.181007396979 -0.000000013440 -455.181007416457 -0.000000019478 -455.181007417192 -0.000000000736 -455.181007417250 -0.000000000058 -455.181007417278 -0.000000000028 -455.181007417285 -0.000000000007 -455.181007417 13 4.533104560665e+02 -1.809632851012e+03 5.303700524370e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 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 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 -18.845891 -18.845879 -18.798679 -18.798658 -10.072422 -10.072384 -10.051403 -9.972477 -1.064695 -1.031294 -0.991758 -0.963423 -0.758961 -0.695745 -0.597609 -0.529999 -0.529291 -0.499399 -0.481116 -0.437897 -0.412173 -0.412032 -0.404061 -0.384644 -0.355481 -0.346470 -0.298183 -0.292519 -0.270911 -0.257370 -0.091646 -0.080361 0.014117 0.024559 0.044668 0.076623 0.089138 0.116683 0.125182 0.144175 0.166494 0.188215 0.209510 0.221869 0.241331 0.259683 0.265217 0.300569 0.315223 0.316257 0.323595 0.327086 0.387964 0.393665 0.457842 0.480662 0.519390 0.614566 0.634393 0.634687 0.656606 0.725421 0.737414 0.757151 0.789471 0.793643 0.809596 0.836057 0.900879 0.920482 0.961688 1.029016 1.077911 1.081039 1.081402 1.276544 1.551363 1.592181 1.636977 1.729464 22.288803 22.403849 22.413233 22.553242 41.431971 41.460542 41.494480 41.505971 29.115309 29.115373 29.116820 29.116822 15.957377 15.958337 15.960032 15.953999 2.385471 2.621035 2.712543 2.893603 1.638465 1.835940 2.220961 1.488657 1.651295 1.379411 1.575020 1.176727 2.354901 2.075892 2.205192 1.928699 2.000787 2.428587 2.539424 2.353800 2.411347 2.483401 2.223772 2.404771 2.449111 2.314590 1.787417 1.671922 1.960408 1.732292 1.817592 1.703681 1.808150 1.512028 1.647762 1.452251 1.715978 1.642598 2.350758 1.802887 1.348039 1.469786 1.899326 2.152612 1.218880 2.223928 3.353102 2.459890 3.499871 2.556312 2.623871 2.506809 2.319750 2.711427 2.773994 2.658417 2.689962 2.617034 2.719795 2.874888 2.714291 2.836988 2.686980 2.730831 2.833575 2.650608 3.131622 2.905807 5.174247 4.974392 5.263362 5.243141 57.403270 57.397935 57.393987 57.388455 105.848352 105.851878 105.843219 105.842713 4.533104560665D+02 PT282.200S 2018-01-16T14:46:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C H H H H -0.198986 -0.198990 -0.150641 -0.150638 -0.648910 -0.210057 0.236019 0.236011 0.305555 0.286928 0.232583 0.261126 0.00000 -10.07238 -10.05140 -9.97248 -1.06470 -1.03129 -0.99176 -0.96342 -0.75896 -0.69575 -0.59761 -0.53000 -0.52929 -0.49940 -0.48112 -0.43790 -0.41217 -0.41203 -0.40406 -0.38464 -0.35548 -0.34647 -0.29818 -0.29252 -0.27091 -0.25737 -0.09165 -0.08036 0.01412 0.02456 0.04467 0.07662 0.08914 0.11668 0.12518 0.14417 0.16649 0.18821 0.20951 0.22187 0.24133 0.25968 0.26522 0.30057 0.31522 0.31626 0.32360 0.32709 0.38796 0.39366 0.45784 0.48066 0.51939 0.61457 0.63439 0.63469 0.65661 0.72542 0.73741 0.75715 0.78947 0.79364 0.80960 0.83606 0.90088 0.92048 0.96169 1.02902 1.07791 1.08104 1.08140 1.27654 1.55136 1.59218 1.63698 1.72946 22.28880 22.40385 22.41323 22.55324 41.43197 41.46054 41.49448 41.50597 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 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 -18.84589 -18.84588 -18.79868 -18.79866 -10.07242 -10.07238 -10.05140 -9.97248 -1.06470 -1.03129 -0.99176 -0.96342 -0.75896 -0.69575 -0.59761 -0.53000 -0.52929 -0.49940 -0.48112 -0.43790 -0.41217 -0.41203 -0.40406 -0.38464 -0.35548 -0.34647 -0.29818 -0.29252 -0.27091 -0.25737 -0.09165 -0.08036 0.01412 0.02456 0.04467 0.07662 0.08914 0.11668 0.12518 0.14417 0.16649 0.18821 0.20951 0.22187 0.24133 0.25968 0.26522 0.30057 0.31522 0.31626 0.32360 0.32709 0.38796 0.39366 0.45784 0.48066 0.51939 0.61457 0.63439 0.63469 0.65661 0.72542 0.73741 0.75715 0.78947 0.79364 0.80960 0.83606 0.90088 0.92048 0.96169 1.02902 1.07791 1.08104 1.08140 1.27654 1.55136 1.59218 1.63698 1.72946 22.28880 22.40385 22.41323 22.55324 41.43197 41.46054 41.49448 41.50597 0.03736 0.57933 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.07445 -0.05764 0.04004 -0.07435 0.01404 0.02720 0.02096 0.02749 0.00973 -0.02389 -0.00393 0.01332 0.00222 0.00874 0.00073 0.01884 -0.02564 -0.03057 -0.00184 0.00723 0.00484 -0.01023 0.00354 0.00841 0.04686 -0.03834 0.00377 0.01272 0.00337 0.00154 -0.02614 -0.00919 0.00931 -0.01049 -0.01955 -0.00207 -0.00667 0.00734 0.01319 0.00411 -0.00073 -0.00951 0.01005 -0.00634 -0.00521 0.00452 0.00081 -0.00015 0.00680 0.01159 -0.01016 -0.00282 0.00550 -0.00721 0.01112 0.00192 -0.00322 0.01454 0.01067 -0.00501 0.00885 0.01004 -0.01263 0.00094 0.00376 0.01083 0.00699 -0.02976 0.08854 0.01810 -0.06053 0.10048 0.00063 -0.00033 -0.00121 -0.00054 -1.15855 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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 1.13246 0.85920 0.96010 0.88416 1.12302 1.03886 1.24143 0.31441 0.21049 0.43977 1.13246 0.85920 0.96011 0.88418 1.12298 1.03899 1.24131 0.31439 0.21055 0.43975 1.13258 0.85909 0.98511 0.84864 1.10826 1.23776 1.01882 0.25450 0.38267 0.34556 1.13258 0.85909 0.98512 0.84858 1.10841 1.23764 1.01880 0.25468 0.38263 0.34543 1.17419 0.81419 0.73034 0.67692 0.84067 0.95361 0.92411 0.07510 0.26407 0.18330 1.17456 0.81415 0.77466 0.59466 0.65435 0.91324 0.94951 0.04823 0.11832 0.16141 1.17464 0.81408 0.80337 0.24351 0.88860 0.78912 0.75433 0.08075 0.05450 0.14617 1.17464 0.81408 0.80336 0.24354 0.88848 0.78913 0.75446 0.08082 0.05446 0.14619 0.50112 0.19129 0.49697 0.22639 0.51264 0.25425 0.51213 0.21361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C H H H H -0.203888 -0.203920 -0.172992 -0.172958 -0.636490 -0.203112 0.250922 0.250830 0.307591 0.276641 0.233108 0.274269 0.00000 -4.00364499e-04 6.50685296e-01 1.33860988e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 1.6539 3.4024 3.7831 -64.7972 -41.6884 -42.5436 -0.0008 -0.0085 0.1804 -15.1208 7.9880 7.1328 -0.0008 -0.0085 0.1804 -0.0151 11.5685 4.9298 0.0023 10.0807 9.6471 0.0056 -0.8430 4.1960 0.0056 -707.4471 -304.8585 -71.5247 0.0039 -0.0368 -0.0008 -5.5617 -0.0068 -1.6645 -190.1628 -113.6172 -70.3150 -5.6514 -0.0059 -0.0046 0 -455.1810074 6.514E-9 2.008E-4 -11.2419674,5.9388987,5.3030688,-0.0006248,-0.0063206,0.1341344 C01 [X(C4H4O4)] -0.0004004 0.6506853 1.3386099 @ 0.000120273 0.000085795 0.000131362 -0.000172797 0.000143221 0.000261351 0.000262248 -0.000201739 -0.000181783 -0.000379946 -0.000144212 0.000044018 -0.000077842 -0.000337396 0.000034985 -0.000029895 -0.000218591 -0.000295243 -0.000329024 0.000260915 0.000336716 0.000545615 0.000097071 -0.000291769 -0.000020652 0.000047508 -0.000064154 0.000069028 0.000155884 -0.000018189 0.000019207 0.000081375 0.000036044 -0.000006216 0.000030169 0.000006663 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.1,6.1/rA:12OOO1O1CCC3C3HHHH/rB:;;;;s1s2;s1s3s5;s2s4s5;s5;s5;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000242818 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.04039999999999 0 1 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.1,6.1/rA:12OOO1O1CCC3C3HHHH/rB:;;;;s1s2;s1s3s5;s2s4s5;s5;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15216.inp" -scrdir="/scratch/" chk=000242818-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 000242818 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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| 0.000538 0.000198 0.008250 0.002526 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.842785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 370.7713676826 88 208 88 30 30 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 0 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.1,6.1/rA:12OOO1O1CCC3C3HHHH/rB:;;;;s1s2;s1s3s5;s2s4s5;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.440199 0.000000 2.303610 4.073063 0.000000 4.072826 2.303629 4.623482 0.000000 2.477825 2.477766 2.468396 2.468336 0.000000 1.467997 1.468005 3.585528 3.585611 2.679471 0.000000 1.420075 2.879472 1.235202 3.662463 1.533413 2.442028 0.000000 2.880073 1.420069 3.663619 1.235201 1.533395 2.441972 2.572121 0.000000 3.383871 3.383733 2.640880 2.640434 1.098950 3.751548 2.164186 2.164292 0.000000 2.902155 2.902520 3.037847 3.039011 1.110637 2.858777 2.155171 2.154870 1.780539 0.000000 2.116776 2.116676 3.926574 3.926895 2.797643 1.107033 2.804905 2.804109 3.888657 2.526700 0.000000 2.062917 2.062992 4.356009 4.356063 3.742229 1.095741 3.327560 3.327692 4.790225 3.949983 1.829448 0.000000 C4H4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:5,6,7,8,3,4,1,2/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.1,6.1/rA:12OOO1O1CCC3C3HHHH/rB:;;;;s1s2;s1s3s5;s2s4s5;s5;s5;s6;s6;/rC:;;;;;;;;;;;; 3.5184180 1.8569246 1.3024287 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= 1596 NPrTT= 8436 LenC2= 1552 LenP2D= 6038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.84D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -454.954269841866 -454.607093844603 0.347175997263 -454.948780011342 -0.341686166739 -455.171238261704 -0.222458250362 -455.178014985701 -0.006776723997 -455.180901255929 -0.002886270227 -455.181021055537 -0.000119799608 -455.181048803848 -0.000027748311 -455.181049416858 -0.000000613010 -455.181007770139 0.000041646718 -455.181007237959 0.000000532180 -455.181007874348 -0.000000636389 -455.181007875721 -0.000000001373 -455.181007877173 -0.000000001452 -455.181007877212 -0.000000000039 -455.181007877226 -0.000000000014 -455.181007877225 0.000000000001 -455.181007877 17 4.533104600978e+02 -1.809632886303e+03 5.303700506452e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 939524096 MDV= 931811605 LenX= 931811605 LenY= 931803420 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= 3916 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8602158. 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= 3916 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= 4.46D-15 2.56D-09 XBig12= 9.57D+01 5.06D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.46D-15 2.56D-09 XBig12= 7.14D+01 2.26D+00. 36 vectors produced by pass 2 Test12= 4.46D-15 2.56D-09 XBig12= 3.86D-01 1.13D-01. 36 vectors produced by pass 3 Test12= 4.46D-15 2.56D-09 XBig12= 2.54D-04 2.78D-03. 29 vectors produced by pass 4 Test12= 4.46D-15 2.56D-09 XBig12= 8.68D-08 5.75D-05. 4 vectors produced by pass 5 Test12= 4.46D-15 2.56D-09 XBig12= 4.72D-12 3.21D-07. 1 vectors produced by pass 6 Test12= 4.46D-15 2.56D-09 XBig12= 3.30D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.313 0.001 60.055 0.004 0.948 35.038 119.995 -0.004 117.611 0.030 4.314 55.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT181S 2018-01-16T14:47:32.000+01:00 -18.84589 -18.84588 -18.79868 -18.79866 -10.07242 -10.07239 -10.05140 -9.97248 -1.06470 -1.03129 -0.99176 -0.96342 -0.75896 -0.69575 -0.59761 -0.53000 -0.52929 -0.49940 -0.48112 -0.43790 -0.41217 -0.41203 -0.40406 -0.38464 -0.35548 -0.34647 -0.29818 -0.29252 -0.27091 -0.25737 -0.09165 -0.08036 0.01411 0.02456 0.04466 0.07662 0.08914 0.11668 0.12518 0.14417 0.16649 0.18821 0.20950 0.22186 0.24131 0.25968 0.26522 0.30057 0.31523 0.31624 0.32359 0.32708 0.38796 0.39366 0.45784 0.48066 0.51939 0.61457 0.63439 0.63469 0.65660 0.72542 0.73740 0.75715 0.78947 0.79363 0.80960 0.83605 0.90087 0.92048 0.96169 1.02901 1.07791 1.08104 1.08140 1.27654 1.55136 1.59218 1.63697 1.72946 22.28880 22.40385 22.41323 22.55324 41.43197 41.46054 41.49448 41.50597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C H H H H -0.203884 -0.203916 -0.172989 -0.172955 -0.636417 -0.203101 0.250887 0.250796 0.307582 0.276623 0.233102 0.274274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O O C C C C -0.203884 -0.203916 -0.172989 -0.172955 -0.052212 0.304274 0.250887 0.250796 0.00000 -3.12091003e-04 6.88272613e-01 1.31967593e+00 6.23134245e+01 8.90287679e-04 6.00554407e+01 3.83302413e-03 9.48182330e-01 3.50376826e+01 -16.1608 -14.2544 -0.0006 -0.0003 0.0009 8.1159 99.1875 123.9489 257.2087 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 99.1801 123.9486 257.2078 389.6539 408.0033 418.8678 526.3311 548.4716 554.3432 705.1547 769.6140 782.2471 889.5414 927.7495 975.1758 1041.0709 1071.7156 1163.4070 1182.9260 1202.3098 1269.7451 1368.9155 1420.9315 1465.0272 1701.2388 1727.3249 2983.0242 3006.0149 3125.1966 3168.8751 4.3810 11.6483 2.3124 7.3380 3.0474 9.9229 6.7816 4.2590 6.1681 7.5540 6.1026 3.9452 10.8473 2.6473 8.9736 4.4974 1.7724 1.2424 6.8451 1.0584 1.3634 1.2018 1.0728 1.0797 10.9818 12.7324 1.0681 1.0666 1.0929 1.1025 0.0254 0.1054 0.0901 0.6564 0.2989 1.0258 1.1069 0.7549 1.1168 2.2131 2.1297 1.4224 5.0571 1.3425 5.0279 2.8719 1.1994 0.9908 5.6434 0.9015 1.2952 1.3269 1.2762 1.3654 18.7265 22.3825 5.6001 5.6785 6.2892 6.5229 12.9404 2.3065 10.9702 6.8402 9.3469 0.8904 0.7697 1.2747 2.0330 8.2125 49.8754 0.0285 181.4379 9.8218 49.8536 34.7277 1.8387 21.9539 428.9752 9.3765 8.4709 2.8764 31.3250 7.7150 410.4158 190.9758 0.9714 48.6378 0.1047 4.2858 8 8 8 8 6 6 6 6 1 1 1 1 0.01 -0.01 -0.03 -0.01 -0.01 -0.03 0.16 0.08 0.19 -0.16 0.08 0.20 0.00 -0.14 -0.28 0.00 -0.02 -0.03 0.05 0.00 -0.03 -0.05 0.00 -0.03 0.00 -0.09 -0.63 0.00 -0.54 -0.22 0.00 -0.04 -0.03 0.00 -0.01 -0.01 0.16 0.10 0.48 0.16 -0.10 -0.48 -0.10 0.01 -0.28 -0.10 -0.01 0.28 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 0.02 0.00 0.00 -0.03 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.13 -0.04 -0.01 0.13 -0.02 -0.01 -0.04 0.02 -0.01 -0.04 0.00 -0.07 -0.04 0.00 0.15 -0.17 -0.01 -0.02 0.02 0.01 -0.02 0.03 0.00 -0.06 -0.18 0.00 -0.20 -0.02 0.00 0.63 -0.18 0.00 -0.04 -0.62 -0.10 -0.14 0.01 0.10 -0.14 0.01 0.22 0.28 -0.13 -0.22 0.28 -0.13 0.00 -0.12 0.24 0.00 -0.06 -0.06 0.04 -0.09 0.05 -0.04 -0.09 0.05 0.00 -0.17 0.58 0.00 0.27 0.18 0.00 0.13 -0.06 0.00 -0.13 -0.21 0.12 0.01 0.09 -0.12 0.01 0.09 0.12 -0.05 0.02 -0.12 -0.05 0.02 0.00 0.16 -0.07 0.00 -0.05 -0.01 0.08 -0.03 -0.12 -0.08 -0.03 -0.12 0.00 0.09 0.49 0.00 0.75 -0.15 0.00 0.00 -0.01 0.00 -0.08 -0.07 0.24 0.29 -0.13 0.25 -0.29 0.13 -0.24 -0.03 0.11 -0.24 0.03 -0.11 -0.01 0.00 0.00 0.11 0.00 0.00 -0.08 0.28 -0.05 -0.08 -0.28 0.05 0.46 0.00 0.00 -0.04 0.00 0.00 0.28 0.00 0.00 -0.26 0.00 0.00 -0.07 0.08 0.03 -0.07 -0.08 -0.03 0.03 -0.28 0.07 0.03 0.28 -0.07 0.23 0.00 0.00 -0.36 0.00 0.00 0.11 0.02 -0.17 0.11 -0.02 0.17 0.22 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