Gaussian 09 GINC-KIMIK2068 CBGUSER 000234203 EM64L-G09RevD.01 15-Dec-2017 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 230.11009999999987 0 1 AuxInfo=1/0/N:17,12,15,16,8,10,9,11,13,14,7,3,4,5,6,2,1/E:(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28OOO1O1O1O1NC3C3C3C3CC3C3CCCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s1s9;s7s8;s8;s2s3s9;s1s4s11;s10;s2;s16;s12;s12;s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5604.inp" -scrdir="/scratch/" chk=000234203.chk nprocshared=4 mem=3GB #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 000234203 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 12 15 15 15 16 16 16 17 17 17 10 14 13 16 13 14 7 7 11 9 11 12 10 13 15 14 18 19 20 21 22 23 17 24 25 26 27 28 1.3273 1.4924 1.3823 1.468 1.2119 1.1885 1.2182 1.2135 1.4748 1.4401 1.3939 1.4751 1.3954 1.4699 1.4757 1.4356 1.1101 1.1036 1.1093 1.1079 1.1037 1.1093 1.5127 1.1053 1.105 1.0976 1.0967 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 10 13 5 5 6 9 9 11 8 8 10 1 1 9 7 7 8 8 8 8 18 18 19 2 2 3 1 1 4 10 10 10 21 21 22 2 2 2 17 17 24 16 16 16 26 26 27 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 16 6 11 11 11 12 12 10 13 13 9 15 15 8 14 14 18 19 20 19 20 20 3 9 9 4 11 11 21 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 123.4464 117.3194 125.2656 117.5937 117.1379 118.7986 119.0299 122.1582 119.5888 118.9993 121.4077 121.4168 110.7815 127.8016 121.9751 114.7056 123.3175 111.8319 115.7887 111.7825 105.5361 103.4514 107.5354 120.1715 111.4455 128.3804 109.3427 113.316 137.3112 111.7149 112.8175 111.1352 108.2662 104.6795 107.8221 109.738 108.5631 100.5719 112.7178 113.5225 110.956 111.3551 112.0133 111.2132 107.6438 107.1146 107.2548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 14 14 10 10 16 16 13 13 13 5 5 6 6 11 11 12 12 9 9 12 12 9 9 9 11 11 11 8 8 13 13 8 8 10 10 1 1 1 9 9 9 7 7 8 8 2 2 2 24 24 24 25 25 25 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 10 10 14 14 13 13 16 16 16 11 11 11 11 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 17 9 15 4 11 3 9 17 24 25 8 14 8 14 10 13 10 13 7 14 7 14 18 19 20 18 19 20 1 15 1 15 2 3 2 3 21 22 23 21 22 23 1 4 1 4 26 27 28 26 27 28 26 27 28 -0.0484 179.9939 -175.8116 2.544 -1.5938 178.9439 -79.4672 44.1272 160.6447 -44.5032 135.9583 134.9253 -44.6132 -0.3728 178.8918 -179.0736 0.1909 -176.3138 3.1845 2.3443 -178.1574 -54.8931 -175.8254 60.5716 126.4518 5.5195 -118.0836 -1.1394 178.8106 179.6143 -0.4357 171.6275 -7.7794 -9.1218 171.4713 126.6303 4.3834 -116.8572 -53.3241 -175.571 63.1885 175.4331 -6.8557 -4.0985 173.6128 -172.1649 -51.5602 68.4482 66.7114 -172.6839 -52.6756 -60.5254 60.0793 -179.9124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6959 LenP2D= 23188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.00D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00398 0.00538 0.00661 0.00794 0.01033 0.01264 0.01555 0.01580 0.01729 0.01743 0.01902 0.01949 0.02215 0.04825 0.05096 0.05574 0.05609 0.05884 0.06468 0.07208 0.07393 0.07581 0.07680 0.09177 0.11654 0.13782 0.15197 0.15699 0.15986 0.16001 0.16004 0.16011 0.16048 0.16084 0.16260 0.17609 0.22160 0.23980 0.24408 0.24889 0.24965 0.25017 0.25056 0.25175 0.25926 0.26556 0.28072 0.29915 0.30380 0.31046 0.32487 0.32626 0.32651 0.32723 0.32925 0.33111 0.33159 0.33301 0.33563 0.33827 0.33985 0.34165 0.34453 0.35270 0.36045 0.37396 0.39210 0.41957 0.47838 0.48575 0.53246 0.56509 0.73906 0.77367 0.97224 0.99294 1.04745 RFO step: Lambda=-3.19415201D-07. 1 2 0.00120781 0.00000097 0.00000090 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.60458 2.79321 2.63791 2.83826 2.37291 2.33499 2.44022 2.42870 2.80431 2.75915 2.63372 2.85566 2.64067 2.82844 2.83968 2.74819 2.08881 2.07343 2.08351 2.07886 2.08156 2.08757 2.89257 2.08567 2.08089 2.08933 2.08612 2.08409 2.16410 2.03037 2.18220 2.05804 2.04293 2.05822 2.09908 2.12588 2.09177 2.08686 2.10350 2.10622 1.93044 2.24634 2.11073 1.98718 2.18527 1.92302 1.96479 1.91708 1.88327 1.84886 1.92301 2.14403 1.94989 2.18902 2.04091 1.96027 2.28177 1.95259 1.90258 1.92147 1.92380 1.86746 1.89503 1.93887 1.88909 1.79980 1.94365 1.96056 1.92578 1.90882 1.94184 1.93750 1.88345 1.88364 1.90688 -0.00749 -3.13061 -3.09138 0.02942 -0.04036 3.12415 -1.48433 0.65469 2.69513 -1.05810 2.08103 2.09074 -1.05331 0.01440 3.10699 -3.12313 -0.03055 -3.13338 0.01097 0.00409 -3.13474 -0.99069 -3.09376 1.03963 2.15512 0.05205 -2.09774 -0.01597 3.10345 -3.10809 0.01134 2.48168 -0.63628 -0.70925 2.45597 2.51484 0.38266 -1.69429 -0.60639 -2.73857 1.46767 3.11308 -0.05298 -0.03110 3.08603 -3.07100 -0.99200 1.13564 1.10504 -3.09915 -0.97151 -1.06516 1.01384 3.14147 0.00014 -0.00012 0.00002 -0.00001 -0.00005 0.00007 -0.00007 -0.00006 0.00009 0.00003 -0.00013 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00005 0.00001 -0.00005 0.00001 -0.00005 0.00005 0.00000 -0.00012 0.00012 -0.00004 -0.00009 0.00013 -0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00009 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00036 -0.00083 0.00008 -0.00005 -0.00005 0.00029 -0.00016 -0.00014 0.00065 0.00022 -0.00026 -0.00010 -0.00011 0.00014 -0.00006 0.00004 0.00005 0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00020 -0.00001 -0.00019 -0.00015 -0.00002 0.00017 0.00001 -0.00021 0.00020 -0.00006 -0.00024 0.00030 -0.00005 -0.00002 0.00007 -0.00010 -0.00006 0.00010 -0.00009 0.00015 0.00000 -0.00012 0.00015 -0.00003 0.00014 0.00015 -0.00029 -0.00003 0.00000 0.00006 -0.00013 0.00008 0.00002 0.00000 0.00000 0.00007 0.00000 0.00001 -0.00008 -0.00005 0.00000 -0.00002 0.00005 0.00001 0.00001 0.00048 0.00047 -0.00053 -0.00059 -0.00011 -0.00034 0.00023 0.00023 0.00017 -0.00035 -0.00057 -0.00061 -0.00084 -0.00047 -0.00037 -0.00095 -0.00085 0.00007 0.00032 0.00056 0.00081 -0.00039 -0.00016 -0.00020 -0.00089 -0.00067 -0.00070 0.00008 0.00009 -0.00001 0.00000 -0.00070 -0.00093 -0.00060 -0.00084 -0.00117 -0.00099 -0.00105 -0.00118 -0.00100 -0.00106 0.00041 0.00035 0.00017 0.00011 -0.00075 -0.00071 -0.00071 -0.00074 -0.00071 -0.00071 -0.00065 -0.00062 -0.00061 0.00019 -0.00005 0.00001 0.00003 0.00000 -0.00004 0.00003 0.00003 -0.00009 0.00004 -0.00011 0.00011 -0.00013 -0.00006 0.00003 0.00010 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00019 0.00003 0.00005 -0.00008 -0.00003 -0.00017 0.00020 0.00009 -0.00005 -0.00005 -0.00006 -0.00005 0.00012 -0.00008 0.00008 0.00000 -0.00018 -0.00003 -0.00009 -0.00005 0.00014 0.00022 0.00024 -0.00007 -0.00017 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00007 0.00010 0.00006 -0.00006 0.00017 0.00009 -0.00010 0.00001 -0.00011 -0.00005 -0.00010 0.00005 0.00004 -0.00003 -0.00003 0.00006 -0.00029 -0.00058 0.00096 0.00078 0.00001 -0.00014 0.00064 0.00081 0.00074 0.00201 0.00153 0.00219 0.00171 0.00031 0.00019 -0.00029 -0.00041 -0.00027 0.00026 0.00034 0.00087 -0.00113 -0.00091 -0.00111 -0.00175 -0.00154 -0.00174 -0.00029 0.00005 -0.00017 0.00017 -0.00048 -0.00063 -0.00059 -0.00075 0.00218 0.00207 0.00221 0.00186 0.00176 0.00189 -0.00027 -0.00048 -0.00076 -0.00098 0.00009 0.00002 0.00016 -0.00014 -0.00021 -0.00007 0.00000 -0.00007 0.00007 0.00054 -0.00088 0.00009 -0.00002 -0.00004 0.00025 -0.00013 -0.00011 0.00056 0.00026 -0.00037 0.00001 -0.00024 0.00008 -0.00003 0.00015 0.00007 0.00003 -0.00007 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00007 0.00023 0.00004 -0.00027 -0.00019 -0.00018 0.00037 0.00010 -0.00026 0.00016 -0.00013 -0.00028 0.00042 -0.00013 0.00006 0.00007 -0.00028 -0.00009 0.00001 -0.00014 0.00029 0.00022 0.00012 0.00009 -0.00020 0.00016 0.00015 -0.00032 -0.00003 -0.00003 -0.00001 -0.00003 0.00014 -0.00004 0.00017 0.00009 -0.00003 0.00001 -0.00010 -0.00013 -0.00014 0.00005 0.00002 0.00002 -0.00002 0.00008 0.00019 -0.00011 0.00043 0.00019 -0.00010 -0.00047 0.00087 0.00104 0.00091 0.00166 0.00096 0.00157 0.00088 -0.00015 -0.00017 -0.00124 -0.00126 -0.00019 0.00059 0.00091 0.00169 -0.00151 -0.00108 -0.00131 -0.00264 -0.00220 -0.00244 -0.00022 0.00014 -0.00018 0.00017 -0.00117 -0.00156 -0.00119 -0.00158 0.00100 0.00109 0.00116 0.00068 0.00076 0.00083 0.00014 -0.00014 -0.00059 -0.00087 -0.00066 -0.00069 -0.00055 -0.00089 -0.00092 -0.00078 -0.00065 -0.00068 -0.00054 2.60513 2.79233 2.63799 2.83825 2.37287 2.33524 2.44008 2.42859 2.80486 2.75941 2.63334 2.85567 2.64044 2.82852 2.83965 2.74833 2.08888 2.07345 2.08344 2.07885 2.08158 2.08756 2.89261 2.08567 2.08090 2.08933 2.08612 2.08406 2.16407 2.03044 2.18243 2.05807 2.04266 2.05803 2.09890 2.12625 2.09187 2.08660 2.10366 2.10610 1.93016 2.24676 2.11060 1.98724 2.18534 1.92274 1.96470 1.91710 1.88313 1.84915 1.92323 2.14414 1.94998 2.18882 2.04107 1.96042 2.28146 1.95255 1.90255 1.92146 1.92377 1.86760 1.89499 1.93904 1.88917 1.79977 1.94366 1.96046 1.92565 1.90868 1.94189 1.93751 1.88347 1.88362 1.90696 -0.00730 -3.13072 -3.09096 0.02961 -0.04046 3.12368 -1.48347 0.65573 2.69605 -1.05644 2.08199 2.09232 -1.05244 0.01425 3.10682 -3.12437 -0.03181 -3.13357 0.01156 0.00500 -3.13306 -0.99220 -3.09484 1.03832 2.15248 0.04985 -2.10018 -0.01619 3.10359 -3.10827 0.01151 2.48051 -0.63784 -0.71045 2.45438 2.51584 0.38375 -1.69313 -0.60571 -2.73780 1.46850 3.11322 -0.05311 -0.03169 3.08516 -3.07165 -0.99269 1.13509 1.10416 -3.10007 -0.97229 -1.06581 1.01315 3.14093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000037 0.005140 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.380192e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 12 15 15 15 16 16 16 17 17 17 10 14 13 16 13 14 7 7 11 9 11 12 10 13 15 14 18 19 20 21 22 23 17 24 25 26 27 28 1.3783 1.4781 1.3959 1.5019 1.2557 1.2356 1.2913 1.2852 1.484 1.4601 1.3937 1.5111 1.3974 1.4967 1.5027 1.4543 1.1054 1.0972 1.1025 1.1001 1.1015 1.1047 1.5307 1.1037 1.1012 1.1056 1.1039 1.1029 -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 = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 10 13 5 5 6 9 9 11 8 8 10 1 1 9 7 7 8 8 8 8 18 18 19 2 2 3 1 1 4 10 10 10 21 21 22 2 2 2 17 17 24 16 16 16 26 26 27 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 16 6 11 11 11 12 12 10 13 13 9 15 15 8 14 14 18 19 20 19 20 20 3 9 9 4 11 11 21 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 123.9939 116.3317 125.0308 117.9168 117.051 117.9272 120.2684 121.804 119.8497 119.5682 120.5219 120.6777 110.6062 128.706 120.9361 113.8572 125.2066 110.1807 112.5743 109.8408 107.9033 105.9316 110.1804 122.8437 111.7203 125.4215 116.9355 112.3151 130.736 111.875 109.0097 110.092 110.2258 106.9976 108.5773 111.0891 108.2368 103.1211 111.3629 112.3316 110.339 109.3674 111.2594 111.0104 107.9137 107.9247 109.2563 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 14 14 10 10 16 16 13 13 13 5 5 6 6 11 11 12 12 9 9 12 12 9 9 9 11 11 11 8 8 13 13 8 8 10 10 1 1 1 9 9 9 7 7 8 8 2 2 2 24 24 24 25 25 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 10 10 14 14 13 13 16 16 16 11 11 11 11 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 17 17 9 15 4 11 3 9 17 24 25 8 14 8 14 10 13 10 13 7 14 7 14 18 19 20 18 19 20 1 15 1 15 2 3 2 3 21 22 23 21 22 23 1 4 1 4 26 27 28 26 27 28 26 27 -0.4293 -179.3705 -177.1233 1.6856 -2.3125 179.0005 -85.0461 37.511 154.4197 -60.6246 119.2344 119.7906 -60.3504 0.8253 178.0174 -178.9424 -1.7502 -179.5293 0.6286 0.2346 -179.6075 -56.7622 -177.2593 59.5665 123.4794 2.9823 -120.1919 -0.9153 177.8148 -178.0802 0.6498 142.19 -36.4564 -40.6372 140.7165 144.0895 21.9249 -97.0755 -34.7436 -156.9082 84.0913 178.3662 -3.0353 -1.7819 176.8166 -175.9552 -56.8376 65.0672 63.3143 -177.5681 -55.6634 -61.0292 58.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,12,15,16,8,10,9,11,13,14,7,3,4,5,6,2,1/E:(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28OOO1O1O1O1NC3C3C3C3CC3C3CCCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s1s9;s7s8;s8;s2s3s9;s1s4s11;s10;s2;s16;s12;s12;s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035224 0.000000 4.780381 2.250171 0.000000 2.194217 6.091499 6.363117 0.000000 4.685853 6.530060 5.420151 3.988425 0.000000 4.197194 6.995772 6.275056 2.938517 2.159540 0.000000 3.783868 6.153236 5.331482 2.976480 1.218209 1.213488 0.000000 2.800963 3.687167 2.940543 3.650514 2.907851 3.467124 2.509018 0.000000 2.374779 2.357307 2.416833 4.034933 4.308328 4.648539 3.812808 1.440078 0.000000 1.327281 2.711256 3.641137 3.436985 5.000538 4.899319 4.272689 2.450579 1.395380 0.000000 2.446246 4.793208 4.326809 2.445727 2.307225 2.297840 1.474760 1.393930 2.439445 2.800601 0.000000 4.274753 4.234939 2.656348 4.944246 2.842360 3.985044 2.960490 1.475138 2.512284 3.789358 2.511569 0.000000 3.720141 1.382293 1.211888 5.502598 5.308408 5.911721 5.015183 2.507318 1.469853 2.499042 3.776354 2.868502 0.000000 1.492385 5.033273 5.178172 1.188465 3.443172 2.787439 2.450632 2.490444 2.877690 2.484425 1.435593 3.847106 4.347354 0.000000 2.308502 2.546021 4.268664 4.481915 6.469683 6.292623 5.732761 3.861754 2.578551 1.475680 4.265762 5.089281 3.067135 3.746635 0.000000 5.498173 1.468036 2.677653 7.556726 7.707509 8.313861 7.438521 4.932294 3.723843 4.173959 6.146188 5.173693 2.434855 6.485545 3.821477 0.000000 6.130249 2.437926 3.138733 8.173212 8.312336 8.707748 7.957283 5.510463 4.377861 4.836790 6.720830 5.658660 3.118618 7.096023 4.465009 1.512737 0.000000 4.783903 4.048625 2.349304 5.626357 3.464937 4.921793 3.801458 2.150901 2.801151 4.130729 3.288762 1.110117 2.763228 4.523813 5.291099 4.808823 5.480340 0.000000 4.887472 5.328939 3.704974 5.094118 2.103548 3.556778 2.558497 2.193248 3.480313 4.640031 2.705624 1.103562 3.968978 4.138219 6.021705 6.263074 6.730825 1.762520 0.000000 4.779528 4.203996 2.356933 5.621765 3.693272 4.530931 3.691778 2.149650 2.838538 4.147833 3.241642 1.109286 2.842330 4.503366 5.314357 4.964294 5.165269 1.742352 1.784947 0.000000 3.110712 2.317103 4.110564 5.265546 7.022246 6.789504 6.271955 4.251349 2.903728 2.148206 4.827977 5.321209 3.014725 4.469945 1.107876 3.369542 3.685296 5.548640 6.317882 5.316152 0.000000 2.386673 3.630547 5.349720 4.333595 6.969446 6.531481 6.124476 4.600236 3.478375 2.158480 4.713099 5.940784 4.147280 3.871299 1.103711 4.837142 5.411380 6.224458 6.793076 6.215122 1.792229 0.000000 3.045858 2.308017 4.283452 5.154310 6.878281 6.990302 6.293263 4.284778 2.952145 2.142150 4.828324 5.385402 3.123446 4.410879 1.109345 3.417228 4.360877 5.359861 6.350779 5.681011 1.755258 1.788381 0.000000 6.010765 2.099973 2.446656 7.940338 7.580528 8.460445 7.487414 5.003662 4.001576 4.707827 6.304436 4.975766 2.604308 6.828363 4.600293 1.105284 2.191223 4.404604 6.010616 4.798687 4.305604 5.656567 4.120516 0.000000 5.765035 1.992833 3.683753 7.890715 8.418788 8.978730 8.111462 5.640679 4.331346 4.490286 6.750364 6.044569 3.243341 6.901753 3.818176 1.104997 2.200833 5.653056 7.131419 5.946268 3.426561 4.706161 3.186989 1.821069 0.000000 7.198650 3.398853 4.002020 9.259668 9.312768 9.776934 9.008563 6.552612 5.442011 5.899149 7.791887 6.599241 4.127506 8.183926 5.434181 2.168461 1.097564 6.332740 7.652332 6.066388 4.637553 6.339726 5.227245 2.594695 2.567267 0.000000 5.852295 2.655309 3.747822 7.929986 8.528052 8.655582 8.021924 5.661861 4.446847 4.634166 6.732973 6.029977 3.450764 6.927046 4.066979 2.175966 1.096710 6.020992 7.103619 5.541203 3.113350 4.880993 4.130794 3.107282 2.573910 1.771187 0.000000 6.167942 2.777509 2.647887 8.063036 7.804103 8.228485 7.496918 5.130450 4.216064 4.915982 6.385957 5.068375 2.947195 6.941769 4.850910 2.169448 1.101190 4.959441 6.087734 4.415119 4.105668 5.839892 4.905176 2.508098 3.113429 1.768792 1.769702 0.000000 0.9267322 0.2887694 0.2296797 -18.77849 -14.23458 -10.05921 -10.05320 -10.03329 -9.99189 -9.98858 -9.97465 -9.96189 -9.92192 -9.90861 -9.90680 -1.18773 -1.07121 -1.05033 -1.01700 -1.00789 -0.96598 -0.83129 -0.78287 -0.72896 -0.72248 -0.68902 -0.64722 -0.63218 -0.59633 -0.58190 -0.55116 -0.52834 -0.50580 -0.49944 -0.47657 -0.46693 -0.45285 -0.44715 -0.44189 -0.42690 -0.41928 -0.40654 -0.40475 -0.39979 -0.39889 -0.38289 -0.37611 -0.36535 -0.36094 -0.34853 -0.34631 -0.33841 -0.30952 -0.30839 -0.28527 -0.27788 -0.27476 -0.26131 -0.25745 -0.24718 -0.23581 -0.13270 -0.10464 -0.09602 -0.01564 0.02998 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41.57056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85403 -18.81842 -18.80818 -18.80664 -18.78715 -18.77849 -14.23458 -10.05921 -10.05320 -10.03329 -9.99189 -9.98858 -9.97465 -9.96189 -9.92192 -9.90861 -9.90680 -1.18773 -1.07121 -1.05033 -1.01700 -1.00789 -0.96598 -0.83129 -0.78287 -0.72896 -0.72248 -0.68902 -0.64722 -0.63218 -0.59633 -0.58190 -0.55116 -0.52834 -0.50580 -0.49944 -0.47657 -0.46693 -0.45285 -0.44715 -0.44189 -0.42690 -0.41928 -0.40654 -0.40475 -0.39979 -0.39889 -0.38289 -0.37611 -0.36535 -0.36094 -0.34853 -0.34631 -0.33841 -0.30952 -0.30839 -0.28527 -0.27788 -0.27476 -0.26131 -0.25745 -0.24718 -0.23581 -0.13270 -0.10464 -0.09602 -0.01564 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85914 0.96330 0.88448 1.02442 1.21713 1.18737 0.11917 0.40490 0.42552 1.13234 0.85931 0.94435 0.89692 1.00978 1.22774 1.20673 0.19673 0.42222 0.40601 1.13242 0.85922 0.96892 0.85106 1.27466 1.06216 1.08294 0.39792 0.26462 0.33312 1.13247 0.85913 0.98149 0.83004 1.16456 1.14092 1.09992 0.25492 0.30543 0.34069 1.13260 0.85892 0.98279 0.90982 1.25530 0.92859 1.16609 0.39941 0.15823 0.38244 1.13263 0.85888 0.98713 0.90606 1.11567 1.19670 1.02953 0.30004 0.31380 0.29584 1.15947 0.83057 0.89704 0.56745 1.01279 0.97846 1.00056 0.21139 0.06610 0.24139 1.17446 0.81374 0.76906 0.37904 0.91303 0.88086 0.76715 -0.07649 -0.07397 0.07136 1.17413 0.81389 0.73535 0.49640 0.89575 0.89524 0.88981 0.02997 0.02000 0.15000 1.17451 0.81367 0.78954 0.30979 0.81567 0.89627 0.79415 -0.05368 0.03792 0.09262 1.17417 0.81392 0.74518 0.42849 0.86507 0.88731 0.88467 -0.04843 0.09310 0.17404 1.17410 0.81427 0.71897 0.75900 0.97341 0.87859 0.91508 0.22019 0.14951 0.21136 1.17447 0.81366 0.79802 0.22215 0.89145 0.82491 0.78706 0.06415 0.11531 0.10856 1.17450 0.81376 0.79937 0.21818 0.80581 0.87456 0.82040 0.08336 0.15145 0.16030 1.17414 0.81423 0.72663 0.71962 0.92291 0.91514 0.91724 0.16972 0.19321 0.20277 1.17443 0.81417 0.75288 0.59334 0.67907 0.95789 0.94636 0.04308 0.16083 0.13295 1.17419 0.81438 0.72774 0.66996 0.91842 0.92461 0.89307 0.20160 0.20042 0.15793 0.49773 0.23823 0.50458 0.21708 0.49789 0.23878 0.49960 0.24871 0.50554 0.23621 0.49753 0.23870 0.51014 0.25259 0.51532 0.26580 0.50969 0.26024 0.51124 0.26515 0.50845 0.23288 -8.1395 0.2268 1.8509 8.3503 -108.3492 -103.2968 -96.8115 -6.6855 -1.0023 -1.8325 -5.5300 -0.4776 6.0077 -6.6855 -1.0023 -1.8325 -130.7480 27.5474 -4.5005 -14.3165 5.0739 34.5605 -7.9043 6.5064 -0.2205 -6.4893 -4046.4514 -1007.2389 -616.7163 -35.2302 336.0640 -38.7708 -252.4345 308.4815 -229.9816 -946.9977 -821.2597 -265.6330 -131.0791 83.9742 -17.2178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,12,15,16,8,10,9,11,13,14,7,3,4,5,6,2,1/E:(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28OOO1O1O1O1NC3C3C3C3CC3C3CCCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s1s9;s7s8;s8;s2s3s9;s1s4s11;s10;s2;s16;s12;s12;s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.200961 0.000000 4.791877 2.329520 0.000000 2.316507 6.278236 6.462142 0.000000 4.662486 6.458023 5.803541 3.811230 0.000000 4.304142 7.038252 6.201176 3.024877 2.285721 0.000000 3.776751 6.104786 5.425339 2.892236 1.291307 1.285212 0.000000 2.828544 3.656568 3.040158 3.700175 3.043189 3.443075 2.504207 0.000000 2.411985 2.394843 2.448595 4.145222 4.415441 4.670789 3.825748 1.460080 0.000000 1.378287 2.859448 3.607295 3.594587 5.048521 4.986085 4.291336 2.472959 1.397383 0.000000 2.435590 4.776277 4.393135 2.446828 2.379917 2.364042 1.483975 1.393703 2.445474 2.808455 0.000000 4.339427 4.175667 2.876269 4.984603 3.059269 3.877261 2.953011 1.511148 2.576758 3.853054 2.538870 0.000000 3.782396 1.395921 1.255691 5.641256 5.486839 5.920965 5.058911 2.555163 1.496746 2.513438 3.813892 2.960629 0.000000 1.478103 5.113754 5.231086 1.235624 3.423189 2.937813 2.462284 2.528712 2.917768 2.522406 1.454279 3.909639 4.414171 0.000000 2.369730 2.850842 4.215317 4.672363 6.532678 6.407563 5.776073 3.915791 2.614754 1.502696 4.298084 5.189165 3.099433 3.794711 0.000000 5.678064 1.501944 2.758983 7.771207 7.699902 8.357216 7.425178 4.939962 3.785763 4.317436 6.165258 5.145861 2.462599 6.594828 4.085779 0.000000 6.183528 2.500652 3.336199 8.392767 8.711692 9.035866 8.257205 5.765466 4.506296 4.822521 6.940802 6.062031 3.230370 7.242101 4.277417 1.530681 0.000000 4.830852 3.864457 2.804478 5.650789 3.558886 4.808229 3.743140 2.158206 2.853249 4.178907 3.276596 1.105351 2.879421 4.557122 5.387662 4.680840 5.796795 0.000000 4.880012 5.241953 3.936597 5.023185 2.341726 3.350299 2.485497 2.181840 3.505538 4.653366 2.672953 1.097210 4.050155 4.126917 6.074267 6.220769 7.156610 1.780822 0.000000 4.815008 4.227286 2.387123 5.643413 3.979807 4.385494 3.702713 2.151783 2.865689 4.175502 3.252337 1.102549 2.888756 4.539631 5.377114 5.003381 5.714219 1.762515 1.803923 0.000000 3.254031 2.545790 3.786285 5.551822 7.122300 6.953560 6.354185 4.261954 2.857578 2.167975 4.884198 5.342601 2.852257 4.593636 1.100086 3.506813 3.383194 5.516580 6.317621 5.318272 0.000000 2.400535 3.946644 5.168898 4.502499 6.968840 6.557937 6.093194 4.572431 3.441650 2.133012 4.672083 5.950771 4.111319 3.860929 1.101512 5.131874 5.160667 6.272892 6.748985 6.142620 1.805928 0.000000 2.945233 2.766418 4.625692 5.148400 6.867330 7.043917 6.274482 4.400746 3.102920 2.149179 4.815570 5.611045 3.424338 4.320317 1.104694 3.918551 4.302969 5.612724 6.503266 5.916878 1.772303 1.791369 0.000000 6.190410 2.124024 2.433902 8.125574 7.537143 8.327477 7.374933 4.927852 4.024448 4.853405 6.256614 4.801656 2.582090 6.912003 4.901446 1.103686 2.189042 4.226716 5.835664 4.571897 4.354929 5.970875 4.819951 0.000000 6.101677 2.054090 3.745660 8.190698 8.178477 9.004667 7.996246 5.579660 4.422779 4.802292 6.729195 5.842814 3.279899 7.065933 4.433921 1.101161 2.199188 5.257690 6.882024 5.850205 3.998383 5.458649 3.988603 1.809839 0.000000 7.280689 3.451163 4.133756 9.484824 9.649014 10.053122 9.255412 6.754081 5.549117 5.916801 7.974707 6.912460 4.201011 8.326618 5.342860 2.165145 1.105627 6.558189 7.994451 6.514429 4.445217 6.203782 5.288172 2.543351 2.541438 0.000000 5.949471 2.748212 4.033325 8.238786 9.026847 9.225895 8.485523 6.051906 4.668407 4.655901 7.085925 6.591854 3.644896 7.163385 3.791615 2.187928 1.103930 6.404184 7.685824 6.329779 2.868285 4.546931 3.758039 3.109795 2.550991 1.786590 0.000000 6.064474 2.809102 2.876526 8.196530 8.462163 8.588731 7.920804 5.474845 4.313700 4.732655 6.658515 5.702364 3.050755 7.033882 4.354657 2.183982 1.102855 5.593962 6.777079 5.188429 3.380232 5.179041 4.646766 2.518506 3.113105 1.785847 1.799439 0.000000 0.9178565 0.2745211 0.2235779 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= 186 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6924 LenP2D= 22951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -892.039117565210 -892.065975066364 -0.026857501154 -891.986605622793 0.079369443571 -890.110470833008 1.876134789785 -890.110466986665 0.000003846343 -889.404481363670 0.705985622994 -883.293280072880 6.111201290790 -889.412439329231 -6.119159256350 -891.957120055228 -2.544680725998 -891.795824833969 0.161295221259 -892.445822142812 -0.649997308843 -892.462320849004 -0.016498706191 -892.515564312038 -0.053243463035 -892.554186062389 -0.038621750351 -892.559937850175 -0.005751787786 -892.560508082120 -0.000570231945 -892.560581486324 -0.000073404204 -892.560593827240 -0.000012340915 -892.560595413615 -0.000001586376 -892.560596015155 -0.000000601539 -892.560596178794 -0.000000163639 -892.560596195807 -0.000000017013 -892.560596197622 -0.000000001816 -892.560596197771 -0.000000000149 -892.560596197775 -0.000000000004 -892.560596198 25 8.900466773914e+02 -4.595220957767e+03 1.560031587822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20231140e+00 8.92489390e-02 7.28193761e-01 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007273207 0.002196263 -0.001383788 0.003612407 0.008291931 0.010389033 -0.017972241 -0.053919048 -0.039345455 0.078209233 0.027857860 0.006894032 0.015257279 -0.100260990 0.008238146 0.059009974 0.067445667 -0.051720561 -0.057934432 0.025432556 0.037009168 0.007293321 0.003719621 0.000937300 0.000683510 -0.001487083 -0.000940832 -0.019190729 -0.001320812 0.003033156 -0.007932268 0.003636474 0.004273077 -0.001608230 -0.029995701 -0.018944294 0.007742746 0.039349258 0.029414268 -0.047358380 -0.014436593 -0.003579748 -0.019729370 0.015778026 0.013347526 -0.002132714 -0.001028033 0.009531020 -0.005731574 -0.000784408 -0.010704477 0.000979485 0.004472581 -0.000506245 -0.000391007 0.006958010 0.003226995 0.001256161 0.001900340 0.003783519 0.002932382 -0.001294616 0.002053436 0.005964551 -0.002983220 -0.003323692 0.001924912 0.001479383 -0.003423950 -0.002784488 0.000763281 -0.000126519 -0.006029529 -0.003642907 -0.002398272 -0.004834260 -0.001429466 0.001825607 0.000523261 0.005287905 0.002629833 0.000966792 -0.001986278 -0.000188285 0.100260990 0.023534297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.594733697008 -892.594842630422 -0.000108933415 -892.594830376764 0.000012253658 -892.594842896376 -0.000012519612 -892.594919743837 -0.000076847460 -892.594917283638 0.000002460199 -892.594920142749 -0.000002859111 -892.594919997986 0.000000144763 -892.594920204147 -0.000000206162 -892.594920207013 -0.000000002866 -892.594920207222 -0.000000000209 -892.594920207263 -0.000000000041 -892.594920207298 -0.000000000035 -892.594920207 13 8.887071955888e+02 -4.545397675189e+03 1.535963040939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.859534 -18.833513 -18.818158 -18.816519 -18.789501 -18.787724 -14.226044 -10.064267 -10.063853 -10.037074 -9.996941 -9.996127 -9.980696 -9.971315 -9.931546 -9.919031 -9.916767 -1.126097 -1.051005 -1.035621 -0.984857 -0.970192 -0.958037 -0.825909 -0.780616 -0.726035 -0.724437 -0.689803 -0.647076 -0.635422 -0.597223 -0.582061 -0.546871 -0.529035 -0.504851 -0.480174 -0.467733 -0.457663 -0.451559 -0.443872 -0.440634 -0.424297 -0.418626 -0.405897 -0.402578 -0.399863 -0.397570 -0.383363 -0.382247 -0.371471 -0.365308 -0.352114 -0.345866 -0.341416 -0.319239 -0.310364 -0.283903 -0.282708 -0.270144 -0.265300 -0.258564 -0.255800 -0.235461 -0.146920 -0.120307 -0.104654 -0.043815 0.015963 0.022859 0.039337 0.056263 0.065559 0.071191 0.082759 0.087678 0.101969 0.118594 0.119494 0.128371 0.129921 0.136573 0.142308 0.148864 0.156711 0.165060 0.169404 0.176800 0.183758 0.197322 0.205544 0.212953 0.213977 0.225635 0.228834 0.235151 0.240042 0.243752 0.253192 0.255416 0.266881 0.285682 0.293222 0.299013 0.310375 0.313138 0.326095 0.327640 0.353050 0.358175 0.361694 0.378840 0.381936 0.388975 0.401043 0.415906 0.434920 0.443835 0.457996 0.461895 0.477934 0.489751 0.507171 0.511481 0.513194 0.522146 0.539025 0.581877 0.594497 0.623785 0.638507 0.664454 0.668123 0.698417 0.713586 0.729499 0.749602 0.770095 0.775809 0.782710 0.793398 0.821172 0.831290 0.852368 0.862156 0.870852 0.878116 0.888180 0.898780 0.922788 0.930821 0.951807 0.977741 0.981025 1.042390 1.051328 1.063589 1.069571 1.078238 1.095168 1.116709 1.138861 1.156012 1.187129 1.195995 1.219502 1.251814 1.299128 1.307051 1.329084 1.590686 1.611340 1.657467 1.674202 1.723851 1.730111 22.245476 22.462993 22.471924 22.515495 22.540357 22.592001 22.601437 22.608204 22.642258 22.721086 31.308955 41.452506 41.460250 41.478662 41.507165 41.534267 41.537118 29.114445 29.115672 29.116488 29.116671 29.116696 29.116378 22.047150 15.955733 15.955562 15.956131 15.952639 15.955464 15.959624 15.952336 15.954460 15.954556 15.956742 2.497963 2.511445 2.482169 2.736924 2.835062 2.809121 1.731577 1.811113 1.665344 1.650245 1.504090 1.970507 1.733998 1.749703 1.757032 1.704949 1.770221 2.128651 1.803691 1.842377 1.523421 2.237939 1.538059 1.775103 1.909234 1.676556 1.197983 1.369704 1.517755 1.633952 1.395149 1.491246 1.487356 1.284297 1.644027 1.817566 1.935385 1.856745 1.466315 2.364926 2.425331 2.452258 2.259999 2.485834 2.460731 2.153797 2.622925 2.073412 2.137567 2.204509 2.701900 2.478469 2.234200 2.346598 1.815386 1.255957 1.796517 1.336941 1.314150 1.407551 2.107364 1.591789 1.350398 1.585646 1.377897 1.374321 1.302678 1.472582 1.238611 1.556771 1.706823 1.831592 1.583932 1.580583 2.617938 1.705837 1.625751 1.506294 1.450830 1.584187 1.823639 1.797673 1.954020 1.880427 1.727367 1.593295 2.532011 1.573965 2.098360 1.747699 2.489768 2.023608 1.692388 1.779915 1.551841 2.036898 2.106618 2.000336 2.230270 2.458166 2.403181 2.695449 1.888353 2.193344 2.739434 2.528678 2.157457 2.425797 2.767917 2.433932 2.497453 2.292627 2.526893 2.492632 2.444623 2.457866 2.350240 2.423586 2.547286 2.504386 2.651156 2.634513 2.559005 2.531994 2.708717 2.870909 2.600195 2.659496 2.782606 2.755165 2.823569 2.751747 2.737905 2.862658 2.912590 2.805806 2.983332 2.586991 2.610655 2.758858 2.850521 2.825092 2.799034 2.714414 2.663544 3.022627 3.004205 3.213259 2.878526 2.886381 3.494313 3.057681 5.090374 5.118740 5.113592 5.208539 5.392543 5.326580 57.409325 57.406048 57.407610 57.403902 57.401061 57.381808 57.391602 57.394860 57.398671 57.391925 80.067499 105.849386 105.847943 105.849779 105.842360 105.839889 105.838824 8.887071955888D+02 PT4186.899S 2017-12-15T16:36:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.217855 -0.302131 -0.227031 -0.109571 -0.174200 -0.136280 0.034768 0.381751 -0.100554 0.329535 -0.017515 -0.814471 0.200262 0.098305 -0.755619 -0.255006 -0.682322 0.264043 0.278340 0.263329 0.251691 0.258250 0.263770 0.237271 0.218881 0.230078 0.223610 0.258671 0.00000 -18.78772 -14.22604 -10.06427 -10.06385 -10.03707 -9.99694 -9.99613 -9.98070 -9.97132 -9.93155 -9.91903 -9.91677 -1.12610 -1.05100 -1.03562 -0.98486 -0.97019 -0.95804 -0.82591 -0.78062 -0.72603 -0.72444 -0.68980 -0.64708 -0.63542 -0.59722 -0.58206 -0.54687 -0.52903 -0.50485 -0.48017 -0.46773 -0.45766 -0.45156 -0.44387 -0.44063 -0.42430 -0.41863 -0.40590 -0.40258 -0.39986 -0.39757 -0.38336 -0.38225 -0.37147 -0.36531 -0.35211 -0.34587 -0.34142 -0.31924 -0.31036 -0.28390 -0.28271 -0.27014 -0.26530 -0.25856 -0.25580 -0.23546 -0.14692 -0.12031 -0.10465 -0.04381 0.01596 0.02286 0.03934 0.05626 0.06556 0.07119 0.08276 0.08768 0.10197 0.11859 0.11949 0.12837 0.12992 0.13657 0.14231 0.14886 0.15671 0.16506 0.16940 0.17680 0.18376 0.19732 0.20554 0.21295 0.21398 0.22563 0.22883 0.23515 0.24004 0.24375 0.25319 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85920 0.95912 0.89496 0.99332 1.22066 1.19886 0.12507 0.41039 0.44037 1.13242 0.85926 0.95059 0.90877 1.02047 1.23518 1.15452 0.22010 0.45226 0.33784 1.13253 0.85914 0.97446 0.87339 1.25891 1.03261 1.08362 0.40732 0.33706 0.27855 1.13257 0.85907 0.98405 0.85502 1.10007 1.17895 1.08742 0.24657 0.35166 0.35940 1.13279 0.85878 0.99459 0.93282 1.24783 0.90246 1.12555 0.41407 0.20450 0.37013 1.13281 0.85874 0.99833 0.92870 1.12946 1.19054 0.95095 0.33432 0.35684 0.26911 1.15965 0.83053 0.88979 0.66843 0.98845 0.95835 0.96370 0.20630 0.11687 0.20546 1.17449 0.81380 0.76598 0.40807 0.90611 0.87935 0.75562 -0.08073 -0.05202 0.09252 1.17420 0.81391 0.73775 0.50451 0.88383 0.89133 0.87665 -0.02837 -0.02240 0.15798 1.17458 0.81373 0.78359 0.36787 0.78421 0.90422 0.78251 -0.05291 0.03720 0.12483 1.17425 0.81392 0.74945 0.43958 0.84787 0.87350 0.88803 -0.07856 0.06629 0.18427 1.17413 0.81429 0.72149 0.74983 0.96925 0.86302 0.92137 0.22597 0.13952 0.20298 1.17458 0.81374 0.79436 0.32070 0.87615 0.77396 0.80372 0.08508 0.16765 0.05327 1.17455 0.81386 0.79711 0.23373 0.80419 0.85653 0.80513 0.06775 0.15963 0.16616 1.17415 0.81427 0.72671 0.72074 0.91369 0.90697 0.92953 0.16639 0.18042 0.20715 1.17446 0.81418 0.75199 0.60883 0.66910 0.92435 0.97687 0.03684 0.12597 0.17715 1.17422 0.81440 0.72748 0.67793 0.90262 0.89188 0.92565 0.18009 0.16116 0.20917 0.50293 0.24808 0.50899 0.23496 0.49950 0.21855 0.50578 0.24775 0.50412 0.23742 0.50101 0.23010 0.50998 0.24821 0.51528 0.25425 0.50605 0.26462 0.50886 0.26712 0.50810 0.24035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.234381 -0.271406 -0.237592 -0.154785 -0.183509 -0.149794 0.012469 0.336802 0.010607 0.280184 0.041413 -0.781851 0.136798 0.121369 -0.740012 -0.259726 -0.664593 0.248997 0.256048 0.281946 0.246463 0.258469 0.268892 0.241818 0.230473 0.229327 0.224026 0.251548 0.00000 -3.54786431e+00 2.13542001e-03 6.97052692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0178 0.0054 1.7717 9.1902 -108.5593 -99.5627 -100.3461 -3.7973 -5.1437 -0.9368 -5.7366 3.2600 2.4766 -3.7973 -5.1437 -0.9368 -166.2672 27.1062 -1.5684 -25.7190 4.1478 34.1645 -0.1256 8.6662 -3.9885 -1.6300 -4249.0773 -1044.2267 -543.3528 75.9268 230.6425 26.7209 -218.3169 249.6950 -217.9058 -977.6964 -854.6510 -261.7924 -127.0298 50.7224 -9.9580 0 -892.5949202 8.754E-9 6.074E-5 -4.2650174,2.4237384,1.8412789,-2.8231897,-3.8241931,-0.6964821 C01 [X(C10H11N1O6)] -3.5478643 0.0021354 0.6970527 @ 0.000225556 0.000024104 -0.000008577 -0.000043794 -0.000045758 -0.000000185 0.000033045 0.000047723 0.000022767 0.000058047 0.000019819 0.000033690 -0.000039457 0.000049325 -0.000033396 -0.000055771 0.000002797 0.000045849 0.000149290 -0.000130493 -0.000036655 0.000179313 0.000009067 -0.000058399 0.000011619 0.000098001 0.000028305 -0.000197149 -0.000119561 -0.000067803 -0.000198498 0.000034969 0.000002243 -0.000059647 -0.000030323 -0.000030992 0.000004558 -0.000091580 -0.000009547 -0.000153845 0.000034936 0.000023323 0.000037842 0.000032816 0.000053406 0.000020237 0.000026244 -0.000019686 -0.000004542 0.000023291 -0.000014600 0.000012095 -0.000005617 0.000027248 0.000015939 0.000002575 0.000007010 -0.000004898 0.000018568 0.000020275 0.000010809 0.000009009 -0.000005223 0.000007483 0.000005755 0.000001277 0.000005780 -0.000003725 -0.000010571 -0.000007808 -0.000005801 0.000010453 -0.000002962 0.000002754 0.000003134 0.000005927 -0.000004571 0.000002376 -0.000004964 -0.000004880 0.000001881 -0.000004205 0.000000556 0.000012398 230.11009999999987 AuxInfo=1/0/N:17,12,15,16,8,10,9,11,13,14,7,3,4,5,6,2,1/E:(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28OOO1O1O1O1NC3C3C3C3CC3C3CCCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s1s9;s7s8;s8;s2s3s9;s1s4s11;s10;s2;s16;s12;s12;s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000234203 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:17,12,15,16,8,10,9,11,13,14,7,3,4,5,6,2,1/E:(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28OOO1O1O1O1NC3C3C3C3CC3C3CCCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s1s9;s7s8;s8;s2s3s9;s1s4s11;s10;s2;s16;s12;s12;s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6527.inp" -scrdir="/scratch/" chk=000234203-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 000234203 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000078 0.081929 0.025162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.961608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.1324898457 192 452 192 63 63 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,12,15,16,8,10,9,11,13,14,7,3,4,5,6,2,1/E:(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28OOO1O1O1O1NC3C3C3C3CC3C3CCCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s1s9;s7s8;s8;s2s3s9;s1s4s11;s10;s2;s16;s12;s12;s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.200962 0.000000 4.791878 2.329520 0.000000 2.316508 6.278237 6.462143 0.000000 4.662486 6.458024 5.803541 3.811230 0.000000 4.304142 7.038253 6.201176 3.024877 2.285722 0.000000 3.776752 6.104786 5.425339 2.892236 1.291308 1.285212 0.000000 2.828545 3.656569 3.040159 3.700175 3.043189 3.443074 2.504207 0.000000 2.411986 2.394844 2.448596 4.145222 4.415440 4.670789 3.825747 1.460080 0.000000 1.378287 2.859449 3.607295 3.594587 5.048522 4.986085 4.291336 2.472959 1.397384 0.000000 2.435591 4.776278 4.393135 2.446829 2.379917 2.364042 1.483975 1.393703 2.445473 2.808455 0.000000 4.339427 4.175667 2.876269 4.984603 3.059269 3.877260 2.953010 1.511148 2.576757 3.853054 2.538869 0.000000 3.782397 1.395921 1.255691 5.641256 5.486839 5.920965 5.058911 2.555164 1.496746 2.513438 3.813892 2.960629 0.000000 1.478103 5.113755 5.231087 1.235624 3.423188 2.937813 2.462283 2.528712 2.917767 2.522406 1.454279 3.909639 4.414171 0.000000 2.369729 2.850843 4.215317 4.672363 6.532678 6.407562 5.776073 3.915791 2.614754 1.502695 4.298083 5.189165 3.099433 3.794711 0.000000 5.678064 1.501943 2.758982 7.771207 7.699902 8.357216 7.425178 4.939963 3.785764 4.317437 6.165258 5.145862 2.462599 6.594828 4.085779 0.000000 6.183528 2.500651 3.336199 8.392768 8.711692 9.035865 8.257205 5.765466 4.506296 4.822521 6.940802 6.062031 3.230369 7.242101 4.277417 1.530680 0.000000 4.830852 3.864457 2.804478 5.650789 3.558887 4.808229 3.743140 2.158206 2.853249 4.178907 3.276596 1.105351 2.879420 4.557122 5.387661 4.680840 5.796795 0.000000 4.880012 5.241953 3.936597 5.023185 2.341726 3.350299 2.485497 2.181839 3.505537 4.653366 2.672952 1.097210 4.050155 4.126917 6.074266 6.220769 7.156610 1.780822 0.000000 4.815008 4.227286 2.387123 5.643413 3.979808 4.385494 3.702713 2.151783 2.865689 4.175502 3.252337 1.102549 2.888756 4.539630 5.377113 5.003381 5.714219 1.762515 1.803923 0.000000 3.254031 2.545790 3.786285 5.551823 7.122300 6.953560 6.354185 4.261955 2.857578 2.167975 4.884198 5.342601 2.852257 4.593637 1.100087 3.506812 3.383193 5.516580 6.317621 5.318271 0.000000 2.400534 3.946645 5.168899 4.502499 6.968840 6.557936 6.093194 4.572432 3.441651 2.133012 4.672083 5.950770 4.111319 3.860929 1.101512 5.131875 5.160667 6.272892 6.748985 6.142620 1.805929 0.000000 2.945233 2.766419 4.625693 5.148400 6.867330 7.043917 6.274482 4.400747 3.102920 2.149180 4.815570 5.611045 3.424338 4.320317 1.104695 3.918552 4.302969 5.612725 6.503266 5.916878 1.772303 1.791370 0.000000 6.190410 2.124024 2.433902 8.125574 7.537143 8.327477 7.374933 4.927852 4.024448 4.853405 6.256614 4.801657 2.582090 6.912003 4.901446 1.103686 2.189043 4.226715 5.835664 4.571896 4.354929 5.970875 4.819951 0.000000 6.101677 2.054089 3.745659 8.190698 8.178477 9.004666 7.996246 5.579660 4.422779 4.802292 6.729195 5.842814 3.279898 7.065932 4.433921 1.101161 2.199187 5.257690 6.882024 5.850204 3.998382 5.458649 3.988603 1.809839 0.000000 7.280689 3.451163 4.133755 9.484824 9.649014 10.053122 9.255412 6.754081 5.549117 5.916802 7.974707 6.912460 4.201011 8.326618 5.342861 2.165145 1.105628 6.558189 7.994451 6.514428 4.445217 6.203783 5.288173 2.543351 2.541438 0.000000 5.949471 2.748211 4.033324 8.238786 9.026847 9.225894 8.485523 6.051906 4.668408 4.655901 7.085925 6.591853 3.644896 7.163386 3.791615 2.187927 1.103929 6.404184 7.685823 6.329778 2.868284 4.546932 3.758039 3.109795 2.550990 1.786590 0.000000 6.064474 2.809102 2.876526 8.196531 8.462164 8.588731 7.920804 5.474845 4.313700 4.732654 6.658515 5.702364 3.050755 7.033882 4.354656 2.183982 1.102855 5.593962 6.777079 5.188428 3.380231 5.179041 4.646767 2.518507 3.113104 1.785846 1.799439 0.000000 C10H11NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,12,15,16,8,10,9,11,13,14,7,3,4,5,6,2,1/E:(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:28OOO1O1O1O1NC3C3C3C3CC3C3CCCHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s1s9;s7s8;s8;s2s3s9;s1s4s11;s10;s2;s16;s12;s12;s12;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9178565 0.2745211 0.2235778 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= 7750 NPrTT= 40293 LenC2= 6924 LenP2D= 22951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -892.048597234983 -892.060181037020 -0.011583802037 -891.990946638083 0.069234398937 -890.364941835430 1.626004802653 -890.365000172785 -0.000058337355 -890.023039096307 0.341961076478 -883.431807359234 6.591231737073 -888.998655814010 -5.566848454776 -890.539960787753 -1.541304973743 -892.280951894679 -1.740991106927 -892.323191326085 -0.042239431406 -892.314476443047 0.008714883038 -892.543690693558 -0.229214250510 -892.575733479255 -0.032042785697 -892.590043256299 -0.014309777044 -892.594620929586 -0.004577673287 -892.594864881210 -0.000243951625 -892.594897186247 -0.000032305036 -892.594906682078 -0.000009495831 -892.594908265933 -0.000001583855 -892.594908433588 -0.000000167655 -892.594908455537 -0.000000021949 -892.594908460926 -0.000000005389 -892.594908462210 -0.000000001284 -892.594908462273 -0.000000000063 -892.594908462266 0.000000000007 -892.594908462 26 8.887071958549e+02 -4.545397470860e+03 1.535962876697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 4.92D+02 1.02D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 3.64D+02 4.63D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 1.21D+00 1.26D-01. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 9.33D-04 2.34D-03. 68 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 1.92D-07 3.69D-05. 13 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 1.97D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 3.99D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.360 3.037 145.841 -3.944 -1.256 88.885 379.057 36.000 319.241 -23.556 -12.298 206.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1592.400S 2017-12-15T16:43:51.000+01:00 -18.85954 -18.83350 -18.81817 -18.81653 -18.78949 -18.78773 -14.22605 -10.06427 -10.06385 -10.03708 -9.99695 -9.99613 -9.98069 -9.97132 -9.93155 -9.91903 -9.91676 -1.12610 -1.05101 -1.03562 -0.98486 -0.97020 -0.95803 -0.82591 -0.78062 -0.72603 -0.72443 -0.68980 -0.64708 -0.63542 -0.59722 -0.58206 -0.54687 -0.52903 -0.50485 -0.48018 -0.46774 -0.45767 -0.45156 -0.44387 -0.44063 -0.42429 -0.41862 -0.40590 -0.40258 -0.39986 -0.39757 -0.38336 -0.38225 -0.37147 -0.36531 -0.35211 -0.34587 -0.34142 -0.31924 -0.31037 -0.28390 -0.28271 -0.27015 -0.26530 -0.25857 -0.25580 -0.23546 -0.14692 -0.12031 -0.10466 -0.04382 0.01595 0.02285 0.03934 0.05626 0.06556 0.07121 0.08275 0.08768 0.10197 0.11860 0.11950 0.12837 0.12991 0.13658 0.14230 0.14887 0.15671 0.16506 0.16940 0.17680 0.18376 0.19731 0.20553 0.21295 0.21396 0.22560 0.22884 0.23513 0.24003 0.24373 0.25320 0.25539 0.26687 0.28568 0.29323 0.29899 0.31036 0.31308 0.32605 0.32764 0.35306 0.35821 0.36172 0.37885 0.38192 0.38898 0.40102 0.41588 0.43493 0.44381 0.45800 0.46190 0.47800 0.48976 0.50715 0.51148 0.51319 0.52215 0.53903 0.58188 0.59449 0.62377 0.63851 0.66443 0.66811 0.69845 0.71356 0.72951 0.74960 0.77009 0.77582 0.78271 0.79340 0.82116 0.83131 0.85237 0.86215 0.87085 0.87813 0.88817 0.89879 0.92277 0.93082 0.95182 0.97773 0.98100 1.04241 1.05133 1.06359 1.06953 1.07818 1.09516 1.11672 1.13883 1.15600 1.18705 1.19597 1.21950 1.25178 1.29911 1.30702 1.32906 1.59067 1.61129 1.65747 1.67419 1.72385 1.73010 22.24547 22.46300 22.47192 22.51549 22.54036 22.59201 22.60143 22.60820 22.64225 22.72108 31.30895 41.45250 41.46024 41.47867 41.50716 41.53427 41.53712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C H H H H H H H H H H H -0.234319 -0.271467 -0.237625 -0.154798 -0.183477 -0.149755 0.012438 0.336975 0.010562 0.280070 0.041479 -0.781868 0.136857 0.121295 -0.740061 -0.259611 -0.664583 0.248984 0.256043 0.281932 0.246447 0.258478 0.268910 0.241778 0.230450 0.229304 0.224035 0.251527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N C C C C C C C C C C -0.234319 -0.271467 -0.237625 -0.154798 -0.183477 -0.149755 0.012438 0.336975 0.010562 0.280070 0.041479 0.005091 0.136857 0.121295 0.033774 0.212617 0.040284 0.00000 -3.60775020e+00 3.18017759e-03 2.35340608e-01 2.06359604e+02 3.03685237e+00 1.45840925e+02 -3.94404990e+00 -1.25625528e+00 8.88851381e+01 -8.2303 0.0004 0.0005 0.0008 2.1812 4.5311 31.0418 46.7339 56.1256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0190 46.7283 56.1171 62.0120 73.5231 96.1625 106.5133 120.2134 151.2708 157.9360 183.6966 211.6379 227.4801 235.3117 283.3667 303.0088 325.5562 331.0433 375.2881 401.1566 433.3598 467.9439 510.4297 534.0500 572.2481 586.2373 616.7601 632.2567 690.3359 724.9792 733.3125 743.6266 773.2081 817.0432 823.3632 854.2557 958.3726 998.0938 1024.7573 1037.6658 1039.1865 1041.4058 1077.6241 1094.4157 1137.3386 1155.3268 1197.4309 1224.2354 1278.6551 1285.2613 1349.5542 1368.0143 1385.2043 1392.3041 1401.6968 1403.9314 1445.4144 1448.3253 1450.4973 1457.9968 1466.5814 1470.6199 1483.8899 1515.9115 1580.7270 1619.0213 1718.9221 2994.0877 3008.1316 3008.6889 3036.0456 3084.9942 3088.2106 3096.3276 3097.1049 3123.7460 3133.2162 3151.0037 4.5145 5.2734 3.7431 7.3026 4.4674 2.8718 1.2185 1.1789 3.7776 4.4015 4.3394 4.8484 3.1784 1.7980 7.5503 3.5353 3.8309 4.2375 3.5179 6.2725 4.0633 6.2804 6.0110 5.4531 6.7278 5.9139 6.6717 7.1915 6.5748 10.4740 4.4900 5.7015 3.9724 1.5532 4.3701 5.8288 3.6808 2.2767 2.1233 1.6061 1.7109 2.9443 2.5900 2.1843 6.6679 1.6810 6.8661 12.4143 1.1156 6.2017 1.6238 3.6701 6.7808 1.2398 1.1986 1.1892 1.1445 1.0825 1.0998 1.0987 1.0449 1.1826 1.0526 4.6609 5.7805 9.7619 12.8411 1.0361 1.0385 1.0413 1.0599 1.0931 1.0974 1.1023 1.0945 1.1069 1.1015 1.0989 0.0026 0.0068 0.0069 0.0165 0.0142 0.0156 0.0081 0.0100 0.0509 0.0647 0.0863 0.1279 0.0969 0.0587 0.3572 0.1912 0.2392 0.2736 0.2919 0.5947 0.4496 0.8103 0.9227 0.9163 1.2980 1.1975 1.4953 1.6938 1.8461 3.2435 1.4226 1.8576 1.3993 0.6109 1.7455 2.5062 1.9919 1.3363 1.3137 1.0189 1.0886 1.8814 1.7721 1.5415 5.0818 1.3220 5.8005 10.9623 1.0747 6.0359 1.7425 4.0467 7.6658 1.4161 1.3875 1.3810 1.4088 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