Gaussian 09 GINC-KIMIK2031 CBGUSER 000033537 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08259999999996 0 1 AuxInfo=1/0/N:12,9,11,8,10,13,6,7,3,4,5,2,1/CRV:5.3,6.3,9.1,11.1/rA:25OOO1OO1CCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s2;s1s6;s6;s6;s1s3s8;s7;s8;s4s5s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26632.inp" -scrdir="/scratch/" chk=000033537.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033537 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 7 10 6 24 10 13 25 13 7 8 9 11 13 10 12 14 15 16 17 18 19 20 21 22 23 1.4379 1.3705 1.4324 0.972 1.2213 1.3554 0.9809 1.222 1.5329 1.5322 1.5271 1.5248 1.5076 1.5115 1.5211 1.0971 1.0956 1.0943 1.096 1.095 1.0961 1.0969 1.0942 1.0959 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 13 2 2 2 7 7 8 1 1 1 6 6 11 6 6 6 10 10 12 6 6 6 15 15 16 1 1 3 7 7 7 18 18 19 8 8 8 21 21 22 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 10 24 25 7 8 9 8 9 9 6 11 13 11 13 13 10 12 14 12 14 14 15 16 17 16 17 17 3 8 8 18 19 20 19 20 20 21 22 23 22 23 23 5 7 7 110.4189 108.618 111.9305 109.8291 108.9176 107.5947 102.0043 115.2846 113.034 104.1103 108.5118 105.525 115.6503 113.4852 108.8628 101.6496 115.3677 110.7409 111.9317 106.9147 109.7191 110.7046 112.4865 110.9413 108.6622 106.2478 107.5455 124.2031 109.6638 126.1126 112.3129 110.9459 111.196 108.1358 108.202 105.7715 111.2049 110.1774 112.1291 107.7435 108.7192 106.6682 124.2734 110.6784 125.0481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 10 7 7 24 24 24 25 25 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 1 6 6 6 13 13 13 1 1 6 6 11 11 6 6 12 12 14 14 6 6 6 10 10 10 14 14 14 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 10 10 6 6 6 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 11 13 3 8 7 8 9 5 7 1 11 13 1 11 13 1 11 13 10 12 14 10 12 14 10 12 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 5 4 5 4 5 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 22.2209 145.9224 -97.5347 177.3395 -1.101 174.1023 -74.9631 47.8978 0.149 -179.9794 81.8479 -37.091 -163.9387 -33.5577 -152.4966 80.6557 -156.4357 84.6253 -42.2223 -84.1541 37.1653 162.5345 31.9164 153.2357 -81.3951 156.3119 -82.3688 43.0004 62.8727 -175.3457 -54.8314 -60.0403 61.7413 -177.7444 -176.8347 -55.0532 65.4612 -171.8723 -50.717 66.7083 -55.3862 65.7691 -176.8056 73.7546 -165.0901 -47.6648 -156.5099 23.3605 90.1257 -90.0039 -40.2058 139.6646 -20.2863 161.3102 -143.9679 37.6286 95.8583 -82.5451 57.1713 176.5668 -64.7923 172.7543 -67.8502 50.7907 -68.7232 50.6722 169.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5045 LenP2D= 17784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.24D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00411 0.00412 0.00500 0.00566 0.01025 0.01192 0.02241 0.02280 0.03592 0.03785 0.04219 0.04382 0.04894 0.05419 0.05470 0.05617 0.05683 0.05718 0.05804 0.05943 0.06517 0.06921 0.08399 0.09943 0.11186 0.13715 0.15588 0.15892 0.15961 0.16000 0.16000 0.16000 0.16004 0.16019 0.16062 0.16113 0.16458 0.16547 0.17323 0.21126 0.22844 0.24644 0.26114 0.27937 0.28833 0.29783 0.30026 0.30313 0.32143 0.32435 0.34018 0.34105 0.34130 0.34147 0.34173 0.34199 0.34257 0.34346 0.34423 0.34715 0.38705 0.39834 0.44388 0.50313 0.51875 0.53612 0.94396 0.96296 RFO step: Lambda=-5.22428327D-06. 1 2 3 0.00201343 0.00000359 0.00000000 0.00000451 0.00000288 0.00000288 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 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 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.82811 2.67817 2.78275 1.87074 2.33808 2.63507 1.88215 2.36024 2.99787 2.94831 2.90498 2.88338 2.91735 2.90050 2.90476 2.09371 2.08599 2.08671 2.09090 2.08131 2.07676 2.08339 2.08894 2.08443 2.08651 1.92712 1.89501 1.90537 1.82009 1.92717 1.91666 1.78493 2.00372 1.99998 1.81875 1.88084 1.84688 2.01291 1.89984 1.98915 1.80987 2.03396 1.88787 1.96175 1.84853 1.91073 1.92811 1.95996 1.91773 1.90045 1.88466 1.87058 2.12301 1.90971 2.25046 1.93325 1.90243 1.91846 1.90473 1.89238 1.91247 1.94613 1.90924 1.94546 1.88477 1.90832 1.86726 2.13521 1.96145 2.18609 0.32548 2.47212 -1.67676 -3.13176 0.01273 3.13592 -1.24148 0.98048 -0.01777 -3.12936 1.48916 -0.56871 -2.82957 -0.51926 -2.57713 1.44520 -2.69612 1.52919 -0.73166 -1.40772 0.75762 2.91813 0.52104 2.68639 -1.43630 2.70038 -1.41746 0.74304 1.00250 3.12785 -1.07513 -1.04116 1.08418 -3.11879 -3.10005 -0.97471 1.10550 -3.14019 -1.04427 1.05211 -1.11738 0.97854 3.07491 1.09905 -3.08822 -0.99184 -2.44452 0.72811 1.89286 -1.21770 -0.38103 2.79160 -0.35065 2.79411 -2.56226 0.58250 1.63515 -1.50327 1.10907 -3.09055 -1.02908 -3.08879 -1.00522 1.05624 -1.03964 1.04393 3.10539 0.00052 0.00014 0.00028 0.00041 0.00047 -0.00017 0.00044 0.00074 0.00027 0.00006 -0.00013 0.00017 0.00046 0.00000 0.00001 -0.00004 -0.00008 -0.00010 -0.00002 0.00008 -0.00009 -0.00018 0.00006 -0.00002 -0.00002 -0.00004 0.00013 0.00017 -0.00009 -0.00001 0.00005 0.00001 0.00010 -0.00007 -0.00010 0.00005 0.00000 0.00007 0.00000 -0.00004 0.00013 -0.00017 0.00002 -0.00002 -0.00008 0.00012 0.00007 -0.00015 -0.00015 0.00003 0.00010 0.00012 0.00006 0.00003 -0.00009 -0.00012 -0.00011 -0.00006 0.00004 0.00007 0.00018 -0.00005 0.00003 -0.00007 0.00000 0.00003 0.00007 -0.00030 0.00003 0.00028 0.00003 0.00009 0.00007 0.00018 -0.00012 0.00009 0.00006 0.00000 0.00005 -0.00011 0.00002 -0.00001 -0.00002 0.00006 0.00002 0.00002 0.00008 0.00004 0.00004 0.00005 0.00002 0.00007 -0.00005 -0.00008 -0.00003 0.00004 0.00001 0.00006 0.00003 0.00001 -0.00004 0.00005 0.00003 -0.00002 0.00001 -0.00001 -0.00006 0.00006 -0.00003 0.00009 0.00002 -0.00008 0.00004 0.00005 -0.00005 0.00007 0.00002 -0.00014 0.00012 -0.00003 0.00006 -0.00009 0.00011 -0.00022 0.00023 -0.00010 0.00015 -0.00018 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00004 0.00002 -0.00011 0.00040 0.00060 0.00013 -0.00008 0.00126 0.00017 -0.00033 0.00085 -0.00012 -0.00038 0.00024 -0.00038 -0.00052 0.00008 0.00000 -0.00024 -0.00001 -0.00012 0.00002 -0.00010 -0.00019 -0.00001 -0.00016 -0.00015 0.00005 0.00016 -0.00025 -0.00032 -0.00045 0.00013 -0.00020 0.00088 -0.00010 -0.00034 -0.00017 0.00082 0.00034 -0.00027 -0.00032 0.00051 -0.00050 0.00004 0.00018 -0.00030 0.00008 0.00054 -0.00026 -0.00004 -0.00052 0.00044 -0.00016 -0.00002 -0.00004 0.00001 -0.00018 -0.00023 -0.00016 -0.00006 0.00015 0.00048 -0.00018 0.00040 -0.00045 -0.00005 -0.00006 0.00036 -0.00045 -0.00093 0.00146 0.00180 0.00193 0.00192 0.00426 -0.00231 -0.00314 -0.00371 -0.00407 0.00145 -0.00031 -0.00127 -0.00102 -0.00062 -0.00059 -0.00034 0.00007 -0.00083 -0.00058 -0.00018 0.00010 0.00041 0.00019 -0.00052 -0.00022 -0.00043 0.00037 0.00068 0.00046 0.00129 0.00083 0.00043 0.00104 0.00058 0.00018 0.00072 0.00026 -0.00014 0.00043 0.00010 0.00045 0.00009 -0.00024 0.00012 -0.00029 -0.00062 -0.00026 -0.00733 -0.00913 -0.00721 -0.00901 -0.00717 -0.00897 0.00165 -0.00554 0.00180 -0.00539 0.00179 -0.00540 -0.00248 -0.00239 -0.00196 -0.00202 -0.00193 -0.00150 -0.00224 -0.00215 -0.00172 0.00104 -0.00015 0.00001 0.00048 0.00049 -0.00133 0.00051 0.00090 -0.00011 0.00030 -0.00005 0.00023 0.00150 0.00050 -0.00009 0.00000 0.00006 -0.00019 0.00009 0.00016 -0.00011 -0.00022 0.00015 0.00011 0.00009 -0.00005 0.00048 0.00097 0.00004 0.00023 0.00016 0.00029 -0.00016 -0.00051 -0.00030 0.00017 -0.00085 0.00028 0.00011 0.00042 -0.00010 -0.00033 0.00014 -0.00055 0.00004 0.00081 -0.00006 -0.00070 -0.00064 0.00056 0.00046 0.00045 0.00012 0.00018 -0.00029 -0.00076 -0.00028 0.00011 -0.00024 0.00013 0.00106 -0.00029 -0.00005 0.00004 0.00003 -0.00003 0.00033 -0.00045 0.00103 -0.00055 0.00091 0.00115 0.00126 0.00031 -0.00117 0.00587 0.00632 0.00595 -0.00106 -0.00193 0.00005 -0.00010 -0.00101 -0.00033 -0.00048 -0.00139 0.00019 0.00004 -0.00087 -0.00054 -0.00154 -0.00060 -0.00027 -0.00127 -0.00033 -0.00056 -0.00156 -0.00061 -0.00070 -0.00051 -0.00082 -0.00075 -0.00057 -0.00088 -0.00064 -0.00045 -0.00076 0.00397 0.00303 0.00422 0.00386 0.00292 0.00411 0.00466 0.00372 0.00491 0.00525 0.00434 0.00596 0.00505 0.00513 0.00423 0.00097 -0.00065 0.00180 0.00017 0.00110 -0.00053 0.00054 0.00036 0.00077 -0.00029 -0.00047 -0.00007 -0.00006 -0.00024 0.00016 0.00093 0.00025 0.00061 0.00061 0.00040 -0.00006 0.00068 0.00057 0.00075 0.00019 -0.00043 0.00047 0.00113 -0.00002 -0.00002 0.00001 -0.00017 -0.00020 -0.00003 0.00017 -0.00021 -0.00041 0.00014 -0.00005 -0.00006 0.00000 0.00063 0.00072 -0.00028 -0.00021 0.00029 0.00009 0.00073 -0.00061 -0.00064 0.00000 -0.00003 0.00062 -0.00017 0.00010 0.00040 -0.00083 0.00018 -0.00037 -0.00026 0.00089 0.00049 -0.00096 -0.00068 0.00004 0.00090 0.00029 0.00011 0.00015 -0.00027 -0.00094 -0.00051 -0.00004 -0.00030 0.00028 0.00154 -0.00047 0.00035 -0.00041 -0.00002 -0.00009 0.00070 -0.00092 0.00008 0.00091 0.00271 0.00308 0.00318 0.00458 -0.00348 0.00273 0.00262 0.00188 0.00040 -0.00225 -0.00122 -0.00112 -0.00162 -0.00092 -0.00082 -0.00132 -0.00065 -0.00055 -0.00105 -0.00044 -0.00114 -0.00040 -0.00080 -0.00149 -0.00076 -0.00019 -0.00088 -0.00015 0.00059 0.00032 -0.00039 0.00028 0.00001 -0.00070 0.00007 -0.00020 -0.00091 0.00439 0.00312 0.00467 0.00395 0.00268 0.00423 0.00437 0.00310 0.00465 -0.00208 -0.00478 -0.00126 -0.00396 -0.00204 -0.00475 0.00262 -0.00620 0.00360 -0.00522 0.00289 -0.00593 -0.00194 -0.00203 -0.00119 -0.00232 -0.00241 -0.00157 -0.00230 -0.00239 -0.00155 2.82904 2.67842 2.78337 1.87136 2.33848 2.63501 1.88282 2.36081 2.99861 2.94849 2.90455 2.88385 2.91848 2.90048 2.90474 2.09372 2.08582 2.08651 2.09087 2.08148 2.07655 2.08297 2.08909 2.08438 2.08645 1.92712 1.89565 1.90609 1.81981 1.92696 1.91695 1.78502 2.00445 1.99937 1.81811 1.88084 1.84685 2.01352 1.89967 1.98925 1.81028 2.03314 1.88805 1.96137 1.84827 1.91162 1.92859 1.95900 1.91705 1.90049 1.88555 1.87087 2.12312 1.90986 2.25019 1.93231 1.90193 1.91842 1.90443 1.89265 1.91401 1.94566 1.90959 1.94506 1.88475 1.90823 1.86796 2.13430 1.96153 2.18700 0.32819 2.47520 -1.67358 -3.12718 0.00925 3.13865 -1.23887 0.98237 -0.01737 -3.13161 1.48794 -0.56983 -2.83119 -0.52018 -2.57795 1.44387 -2.69677 1.52865 -0.73271 -1.40816 0.75649 2.91772 0.52024 2.68489 -1.43705 2.70019 -1.41834 0.74289 1.00309 3.12816 -1.07552 -1.04088 1.08419 -3.11949 -3.09998 -0.97491 1.10460 -3.13580 -1.04114 1.05678 -1.11343 0.98122 3.07914 1.10342 -3.08511 -0.98719 -2.44660 0.72332 1.89160 -1.22166 -0.38307 2.78685 -0.34802 2.78792 -2.55866 0.57728 1.63804 -1.50920 1.10713 -3.09257 -1.03028 -3.09111 -1.00762 1.05467 -1.04194 1.04155 3.10384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000737 0.000144 0.009373 0.002013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.054763e-06 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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 7 10 6 24 10 13 25 13 7 8 9 11 13 10 12 14 15 16 17 18 19 20 21 22 23 1.4966 1.4172 1.4726 0.99 1.2373 1.3944 0.996 1.249 1.5864 1.5602 1.5372 1.5258 1.5438 1.5349 1.5371 1.1079 1.1039 1.1042 1.1065 1.1014 1.099 1.1025 1.1054 1.103 1.1041 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 7 6 13 2 2 2 7 7 8 1 1 1 6 6 11 6 6 6 10 10 12 6 6 6 15 15 16 1 1 3 7 7 7 18 18 19 8 8 8 21 21 22 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 10 24 25 7 8 9 8 9 9 6 11 13 11 13 13 10 12 14 12 14 14 15 16 17 16 17 17 3 8 8 18 19 20 19 20 20 21 22 23 22 23 23 5 7 7 110.4156 108.5762 109.1696 104.2834 110.4189 109.8164 102.2688 114.8047 114.5902 104.2066 107.7641 105.8185 115.331 108.8527 113.9699 103.6979 116.5375 108.1669 112.3997 105.913 109.4767 110.4723 112.2974 109.878 108.8878 107.9829 107.1763 121.6396 109.4184 128.9418 110.7673 109.0014 109.9196 109.1329 108.4252 109.5767 111.5052 109.3913 111.4668 107.9893 109.3385 106.9863 122.3387 112.3827 125.2539 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 10 7 7 24 24 24 25 25 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 1 1 1 6 6 6 13 13 13 1 1 6 6 11 11 6 6 12 12 14 14 6 6 6 10 10 10 14 14 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 10 10 6 6 6 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 11 13 3 8 7 8 9 5 7 1 11 13 1 11 13 1 11 13 10 12 14 10 12 14 10 12 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 4 5 4 5 4 5 1 3 1 3 1 3 21 22 23 21 22 23 21 22 18.6484 141.6422 -96.0711 -179.4364 0.7294 179.675 -71.1318 56.1776 -1.0179 -179.2992 85.3225 -32.5847 -162.1223 -29.7515 -147.6587 82.8037 -154.4764 87.6164 -41.9212 -80.6564 43.4086 167.1963 29.8535 153.9186 -82.2938 154.7204 -81.2146 42.5731 57.439 179.2123 -61.6002 -59.6543 62.1191 -178.6935 -177.6201 -55.8467 63.3407 -179.9196 -59.8322 60.2815 -64.0214 56.0659 176.1796 62.971 -176.9417 -56.828 -140.0608 41.7175 108.4528 -69.7689 -21.8316 159.9467 -20.0905 160.0909 -146.8068 33.3747 93.6873 -86.1312 63.5449 -177.0752 -58.9621 -176.9747 -57.5947 60.5183 -59.567 59.813 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 0 176.08259999999996 AuxInfo=1/0/N:12,9,11,8,10,13,6,7,3,4,5,2,1/CRV:5.3,6.3,9.1,11.1/rA:25OOO1OO1CCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s2;s1s6;s6;s6;s1s3s8;s7;s8;s4s5s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973408 0.000000 2.291602 3.978088 0.000000 3.517367 4.291787 5.477311 0.000000 2.665573 4.617519 3.959751 2.279447 0.000000 2.343529 1.432356 3.533462 3.215174 3.306251 0.000000 1.437899 2.427165 3.478810 2.356475 2.425272 1.532924 0.000000 2.357307 2.412917 2.439717 4.127024 3.297283 1.532159 2.382090 0.000000 3.716300 2.388713 4.876121 3.102968 3.758220 1.527070 2.584851 2.551551 0.000000 1.370454 2.986128 1.221303 4.362542 3.141233 2.359543 2.306663 1.511509 3.728983 0.000000 2.405172 2.815396 4.613031 2.653574 3.547673 2.588153 1.524810 3.754733 3.396410 3.546443 0.000000 3.613511 2.787475 2.931937 5.547032 4.785293 2.580373 3.752448 1.521126 3.329714 2.513162 4.941078 0.000000 2.345366 3.764348 4.164470 1.355399 1.222006 2.542545 1.507568 3.082050 2.958410 3.103063 2.466616 4.585632 0.000000 2.880367 3.351070 2.883000 3.978536 2.849582 2.177572 2.802866 1.097132 2.694434 2.110292 4.298912 2.154927 2.940111 0.000000 4.185507 2.673705 5.680392 2.937637 4.226564 2.171477 2.855394 3.499125 1.095603 4.485503 3.168322 4.291341 3.217434 3.718831 0.000000 3.978282 3.360980 5.065083 2.801778 3.265406 2.192663 2.894525 2.802634 1.094325 3.961963 3.896731 3.739634 2.700905 2.497860 1.779099 0.000000 4.489574 2.613972 5.273530 4.182790 4.701061 2.174771 3.525273 2.859882 1.096029 4.238471 4.316769 3.117049 4.006839 3.042384 1.753164 1.766914 0.000000 3.371314 3.006547 5.515734 2.538736 4.057198 2.850734 2.189007 4.257077 3.173073 4.375942 1.094956 5.367481 2.854400 4.733880 2.607195 3.717646 4.065769 0.000000 2.602217 2.609827 4.564639 3.740575 4.406233 2.907543 2.172878 3.981269 3.930163 3.630861 1.096086 4.930568 3.418315 4.741231 3.737939 4.618557 4.678994 1.774115 0.000000 2.730735 3.875978 5.002448 2.730183 3.552220 3.529828 2.176640 4.517685 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85925 0.95065 0.89764 1.04482 1.17622 1.22719 0.17535 0.33937 0.38850 1.13225 0.85950 0.93784 0.92088 1.22460 1.11348 1.13630 0.41048 0.29879 0.38558 1.13250 0.85917 0.97808 0.83824 1.11701 1.12885 1.14623 0.29617 0.30033 0.39287 1.13228 0.85942 0.94976 0.87864 1.04770 1.22530 1.20697 0.24168 0.44057 0.41514 1.13250 0.85915 0.97750 0.84133 1.26051 1.05241 1.07994 0.42610 0.24676 0.30498 1.17439 0.81389 0.74323 0.48100 0.86893 0.86616 0.80660 0.03650 0.06031 0.01816 1.17435 0.81376 0.75094 0.46563 0.85160 0.80680 0.90983 -0.06485 -0.00774 0.03532 1.17420 0.81402 0.72626 0.56608 0.88913 0.86989 0.92057 0.08204 0.06979 0.14871 1.17418 0.81424 0.72507 0.69317 0.92650 0.90265 0.91232 0.18866 0.20218 0.21129 1.17455 0.81388 0.80471 0.21826 0.80652 0.87865 0.78921 0.06125 0.12077 0.14620 1.17417 0.81425 0.72569 0.70378 0.92757 0.93756 0.87554 0.19997 0.20754 0.15903 1.17418 0.81431 0.72319 0.70310 0.87365 0.91697 0.94502 0.14748 0.22623 0.25331 1.17453 0.81383 0.80847 0.19423 0.82913 0.82046 0.83286 0.11242 0.11724 0.17621 0.51255 0.19423 0.51037 0.23696 0.51469 0.25513 0.51401 0.27133 0.50991 0.25572 0.50751 0.22531 0.51172 0.25373 0.51562 0.27549 0.50959 0.22958 0.51055 0.23713 0.49400 0.15148 0.47617 0.13641 2.9406 5.7145 -2.5815 6.9258 -70.2146 -82.9539 -76.4810 -9.0152 1.0732 -2.3100 6.3352 -6.4041 0.0689 -9.0152 1.0732 -2.3100 48.2424 16.2307 1.1599 1.0706 7.2242 -16.9448 8.5903 -5.6914 -0.0664 -4.8651 -1174.5126 -754.3271 -476.5952 -66.0523 -83.3757 -33.7617 6.2516 -20.8634 4.5286 -367.5875 -265.3017 -226.1339 13.2835 7.6774 8.9096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:12,9,11,8,10,13,6,7,3,4,5,2,1/CRV:5.3,6.3,9.1,11.1/rA:25OOO1OO1CCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s2;s1s6;s6;s6;s1s3s8;s7;s8;s4s5s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028551 0.000000 2.319268 4.073575 0.000000 3.570246 4.452965 5.622132 0.000000 2.839765 4.530868 4.109356 2.316813 0.000000 2.433461 1.472569 3.627645 3.440410 3.154161 0.000000 1.496571 2.416164 3.568019 2.442780 2.483780 1.586404 0.000000 2.410558 2.491124 2.504771 4.361582 3.153024 1.560177 2.450046 0.000000 3.802451 2.463010 4.987336 3.394803 3.459575 1.537250 2.631732 2.606404 0.000000 1.417228 3.066092 1.237259 4.517317 3.211902 2.433957 2.393319 1.534880 3.810258 0.000000 2.441563 2.719380 4.647512 2.744087 3.738523 2.629840 1.525818 3.793113 3.465162 3.596741 0.000000 3.701734 2.942733 3.010256 5.819565 4.623053 2.634367 3.847191 1.537134 3.404485 2.552793 5.001234 0.000000 2.425411 3.759633 4.281904 1.394420 1.248985 2.546127 1.543797 3.121147 2.915770 3.194410 2.573976 4.636014 0.000000 2.905217 3.420443 2.961086 4.195237 2.581255 2.177062 2.846651 1.107945 2.715408 2.125067 4.335894 2.173937 2.935837 0.000000 4.272151 2.704677 5.787066 3.218011 3.989038 2.183722 2.888022 3.554132 1.103859 4.570436 3.238743 4.369217 3.179394 3.746094 0.000000 4.043495 3.438413 5.176028 3.093568 2.869579 2.206940 2.935151 2.866593 1.104239 4.035339 3.972632 3.817774 2.628287 2.528348 1.796391 0.000000 4.574614 2.729784 5.370141 4.490014 4.361941 2.178083 3.578231 2.887573 1.106454 4.301029 4.389709 3.164533 3.966321 3.037427 1.787988 1.779102 0.000000 3.414389 2.995229 5.584940 2.574798 4.105204 2.925288 2.175519 4.334275 3.270075 4.454061 1.101381 5.489422 2.863495 4.786428 2.709461 3.795653 4.192969 0.000000 2.664438 2.355319 4.568555 3.827110 4.583571 2.835136 2.151231 3.915323 3.871448 3.640266 1.098976 4.870038 3.507320 4.686533 3.684153 4.585103 4.609155 1.792825 0.000000 2.683519 3.764307 4.958468 2.798820 3.895446 3.571208 2.165601 4.535814 4.411614 4.044960 1.102480 5.835847 2.803238 4.975958 4.185959 4.751437 5.397230 1.787755 1.798651 0.000000 4.543331 3.284390 4.074883 6.081768 5.006044 2.948480 4.385757 2.197847 3.203935 3.517584 5.516132 1.105421 5.024733 2.530778 4.177858 3.589435 2.638459 5.811789 5.448120 6.436672 0.000000 4.129812 3.963600 2.801710 6.496889 4.971969 3.562834 4.564984 2.169181 4.352943 2.775824 5.809268 1.103034 5.213631 2.499239 5.369430 4.588039 4.135290 6.396626 5.697313 6.535767 1.786557 0.000000 3.855366 2.652248 3.179561 6.275732 5.339072 2.912998 4.076079 2.196389 3.864946 2.831170 4.963728 1.104135 5.153819 3.103402 4.661661 4.507616 3.606190 5.490230 4.592109 5.825847 1.802617 1.774091 0.000000 3.864713 0.989955 4.517057 5.209634 5.169114 2.019224 3.298292 2.751436 2.606366 3.613535 3.680306 2.702690 4.512419 3.654245 2.928600 3.635534 2.448087 3.826250 3.290676 4.742472 2.794432 3.776153 2.313610 0.000000 4.293050 5.345555 6.188939 0.995989 2.392387 4.212402 3.307783 4.961288 3.991341 5.145646 3.727383 6.422602 1.961756 4.590801 3.874085 3.439271 5.037342 3.540881 4.813841 3.676479 6.627666 7.018003 6.992705 6.049876 0.000000 1.1080684 0.7190631 0.6288991 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5042 LenP2D= 17677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.47D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -686.954662233493 -687.070671528564 -0.116009295071 -687.150817438414 -0.080145909850 -686.556662628349 0.594154810065 -687.294792491773 -0.738129863424 -687.338044065754 -0.043251573981 -687.339523145485 -0.001479079731 -687.339564880218 -0.000041734733 -687.339573701504 -0.000008821286 -687.339741715114 -0.000168013610 -687.339741504730 0.000000210384 -687.339742010892 -0.000000506161 -687.339742395003 -0.000000384112 -687.339742417348 -0.000000022345 -687.339742417725 -0.000000000377 -687.339742417851 -0.000000000126 -687.339742417880 -0.000000000029 -687.339742417877 0.000000000003 -687.339742418 18 6.852261948526e+02 -3.442328234679e+03 1.153938164726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15691875e+00 2.24825719e+00 -1.01565271e+00 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 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000724833 -0.023881916 0.025370425 0.006390434 -0.005432199 0.033205984 -0.019734848 -0.022468334 0.008427683 0.021123445 0.018582277 0.003092727 -0.004538996 -0.031399117 -0.024971651 0.000724904 0.021225671 -0.032502038 0.016988053 0.012315904 0.024372267 -0.005253665 -0.000066266 -0.000989046 0.008021735 0.000278070 -0.001867362 -0.009666314 0.003178115 -0.017898505 -0.001265542 0.002863927 0.014134903 -0.005510673 -0.001004955 -0.002411734 -0.007099864 0.013960163 0.004258093 0.003201554 -0.001418490 -0.005592289 0.005398505 0.001250233 0.002463512 0.002852420 -0.001633484 -0.005293143 -0.007004016 0.002264231 -0.002862666 0.001453441 0.002416043 -0.003042634 -0.006337252 0.002556847 -0.000737070 0.003480889 -0.003762379 -0.002264585 -0.000168286 0.006802219 -0.005111790 -0.002297226 -0.002850505 -0.002424225 -0.000581721 0.000342233 0.004867412 -0.008226816 0.011150618 -0.004091258 0.007325005 -0.005268907 -0.008133009 0.033205984 0.011607957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.355725949851 -687.356186090937 -0.000460141086 -687.356183613227 0.000002477710 -687.356188584868 -0.000004971641 -687.356190792673 -0.000002207805 -687.356191538909 -0.000000746237 -687.356191864604 -0.000000325694 -687.356191822205 0.000000042398 -687.356191885557 -0.000000063351 -687.356191888437 -0.000000002881 -687.356191888953 -0.000000000516 -687.356191889005 -0.000000000052 -687.356191889021 -0.000000000016 -687.356191889 13 6.842954759751e+02 -3.407388203450e+03 1.137174805291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.836315 -18.807858 -18.791200 -18.784523 -18.762785 -10.059967 -10.028613 -10.001645 -9.998567 -9.935919 -9.917025 -9.907371 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0.931164 0.941599 1.018302 1.030798 1.060118 1.069721 1.087203 1.103997 1.111522 1.124417 1.142936 1.157003 1.176748 1.199918 1.234076 1.303521 1.345447 1.391731 1.626676 1.691451 1.719585 1.743188 1.799557 22.336888 22.443506 22.520378 22.577717 22.587868 22.628568 22.644553 22.655964 41.444776 41.515605 41.525254 41.543175 41.564901 29.115656 29.114978 29.116559 29.117260 29.116733 15.956017 15.956298 15.958296 15.960452 15.955670 15.955225 15.956594 15.955020 2.488605 2.450039 2.815331 2.546952 2.757109 1.713643 1.567195 1.459157 1.425946 1.712474 1.807626 1.698618 1.796841 1.404614 1.614040 1.275866 2.328702 1.618247 1.578888 1.585105 1.670967 1.367780 1.645936 1.669514 1.218245 1.438613 1.597094 1.496369 1.610772 1.563027 2.034401 2.344362 2.046000 2.455136 2.358640 2.375820 2.375305 2.350305 2.281718 1.602411 1.561879 2.246163 1.703414 1.392448 1.435654 1.367987 1.729859 1.810264 1.679341 1.539097 1.752671 1.253557 1.369384 1.614012 1.147210 1.285655 1.443169 1.618714 1.256054 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13248 0.85914 0.95782 0.91444 1.02705 1.14913 1.21751 0.20782 0.35037 0.40262 1.13234 0.85942 0.94333 0.93359 1.20269 1.13407 1.10329 0.40671 0.33798 0.39260 1.13254 0.85912 0.98132 0.84568 1.12407 1.11650 1.13349 0.31141 0.30018 0.39121 1.13237 0.85934 0.95484 0.89354 1.02001 1.23329 1.19050 0.23999 0.47791 0.40354 1.13254 0.85912 0.97822 0.85352 1.27316 1.02886 1.07155 0.43487 0.30889 0.27139 1.17453 0.81388 0.74148 0.51752 0.85473 0.84742 0.78416 0.04618 0.06115 -0.00759 1.17451 0.81376 0.74758 0.51996 0.82970 0.77606 0.89699 -0.03338 0.01864 0.02477 1.17427 0.81405 0.72393 0.59009 0.88033 0.85151 0.91644 0.06410 0.06813 0.15241 1.17421 0.81427 0.72303 0.70866 0.91976 0.90013 0.90726 0.19807 0.19445 0.20289 1.17467 0.81389 0.80642 0.25407 0.78907 0.86519 0.77074 0.05761 0.11803 0.14769 1.17418 0.81428 0.72550 0.71020 0.93231 0.93409 0.86712 0.19249 0.20402 0.15017 1.17421 0.81433 0.72152 0.71374 0.86571 0.91880 0.93351 0.14654 0.23358 0.23207 1.17467 0.81382 0.81023 0.25059 0.80981 0.76015 0.85375 0.08357 0.15104 0.14603 0.50558 0.20113 0.50672 0.24494 0.50927 0.25373 0.50881 0.27286 0.50744 0.26817 0.50448 0.22591 0.50774 0.25797 0.51016 0.27688 0.50588 0.23110 0.50824 0.26017 0.48611 0.16473 0.47090 0.14421 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 O O O O O C C C C C C C C H H H H H H H H H H H H -0.218376 -0.446006 -0.195532 -0.405322 -0.212129 0.166533 0.231400 -0.235263 -0.742720 0.202607 -0.704365 -0.754010 0.146337 0.293285 0.248340 0.236994 0.218322 0.224389 0.269615 0.234286 0.212964 0.263016 0.231585 0.349159 0.384890 0.00000 9.36440741e-01 2.16596845e+00 -9.65165968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3802 5.5053 -2.4532 6.4801 -70.2918 -81.3033 -78.3411 -9.9980 0.5628 -1.7096 6.3536 -4.6579 -1.6957 -9.9980 0.5628 -1.7096 40.5946 9.0824 6.3800 3.7851 4.7594 -19.3592 4.7413 -3.5718 -1.2435 -5.3205 -1233.7302 -740.8232 -538.0048 -83.5371 -89.4969 -51.2834 12.9812 -11.6654 -1.8878 -364.3717 -283.6156 -229.4332 20.8147 3.8020 2.9152 0 -687.3561919 7.926E-9 2.69E-4 4.7237463,-3.4630143,-1.260732,-7.4332381,0.4184119,-1.271075 C01 [X(C8H12O5)] 0.9364407 2.1659684 -0.965166 @ -0.000389089 -0.000216862 0.000334048 0.000240835 -0.000145214 0.000304111 -0.000526214 -0.000085293 0.000296646 -0.000412831 -0.000093116 0.000148808 0.000048810 -0.000558199 -0.000565730 0.000078188 0.000167741 -0.000564419 0.000245776 0.000394877 0.000472036 -0.000166533 0.000160437 0.000023991 0.000066782 0.000191374 -0.000015969 0.000610604 -0.000210108 -0.000787539 0.000170993 -0.000399925 0.000635915 -0.000152765 -0.000082738 0.000182907 0.000197898 0.000672659 0.000234948 0.000045539 -0.000114639 0.000101244 -0.000010353 -0.000092261 -0.000063320 -0.000061391 -0.000058231 0.000124178 -0.000084957 -0.000103496 0.000028052 -0.000027009 0.000115967 -0.000087697 -0.000003065 0.000091573 -0.000181297 -0.000010247 0.000132831 -0.000216035 0.000034181 0.000055508 -0.000019974 0.000029157 0.000040915 -0.000049792 0.000080364 0.000034921 0.000007500 -0.000328058 0.000254061 -0.000059141 0.000323387 -0.000152781 -0.000283468 176.08259999999996 AuxInfo=1/0/N:12,9,11,8,10,13,6,7,3,4,5,2,1/CRV:5.3,6.3,9.1,11.1/rA:25OOO1OO1CCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s2;s1s6;s6;s6;s1s3s8;s7;s8;s4s5s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000033537 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:12,9,11,8,10,13,6,7,3,4,5,2,1/CRV:5.3,6.3,9.1,11.1/rA:25OOO1OO1CCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s2;s1s6;s6;s6;s1s3s8;s7;s8;s4s5s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27154.inp" -scrdir="/scratch/" chk=000033537-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 000033537 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000796 0.000270 0.039943 0.009258 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.308808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.5617511637 154 360 154 50 50 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 25 25 25 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 0 176.08259999999996 AuxInfo=1/0/N:12,9,11,8,10,13,6,7,3,4,5,2,1/CRV:5.3,6.3,9.1,11.1/rA:25OOO1OO1CCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s2;s1s6;s6;s6;s1s3s8;s7;s8;s4s5s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028551 0.000000 2.319268 4.073575 0.000000 3.570245 4.452965 5.622132 0.000000 2.839765 4.530869 4.109356 2.316813 0.000000 2.433461 1.472569 3.627644 3.440410 3.154161 0.000000 1.496570 2.416165 3.568019 2.442780 2.483780 1.586404 0.000000 2.410558 2.491124 2.504771 4.361581 3.153024 1.560177 2.450046 0.000000 3.802451 2.463010 4.987335 3.394803 3.459576 1.537249 2.631732 2.606404 0.000000 1.417228 3.066092 1.237258 4.517317 3.211903 2.433958 2.393319 1.534880 3.810258 0.000000 2.441563 2.719380 4.647511 2.744087 3.738523 2.629840 1.525818 3.793113 3.465162 3.596741 0.000000 3.701733 2.942733 3.010256 5.819565 4.623053 2.634367 3.847192 1.537135 3.404485 2.552793 5.001234 0.000000 2.425411 3.759633 4.281904 1.394421 1.248984 2.546127 1.543796 3.121146 2.915769 3.194410 2.573976 4.636013 0.000000 2.905217 3.420443 2.961086 4.195236 2.581254 2.177062 2.846651 1.107945 2.715408 2.125067 4.335894 2.173938 2.935836 0.000000 4.272151 2.704677 5.787066 3.218011 3.989039 2.183722 2.888023 3.554133 1.103860 4.570436 3.238743 4.369218 3.179394 3.746095 0.000000 4.043494 3.438413 5.176027 3.093567 2.869579 2.206940 2.935151 2.866593 1.104239 4.035339 3.972632 3.817774 2.628286 2.528347 1.796391 0.000000 4.574614 2.729783 5.370141 4.490014 4.361941 2.178083 3.578231 2.887573 1.106454 4.301029 4.389709 3.164533 3.966321 3.037427 1.787988 1.779102 0.000000 3.414389 2.995229 5.584940 2.574799 4.105205 2.925288 2.175520 4.334275 3.270076 4.454061 1.101381 5.489422 2.863496 4.786427 2.709460 3.795654 4.192969 0.000000 2.664438 2.355319 4.568554 3.827111 4.583571 2.835135 2.151232 3.915323 3.871448 3.640266 1.098976 4.870037 3.507320 4.686533 3.684152 4.585103 4.609154 1.792825 0.000000 2.683520 3.764308 4.958468 2.798821 3.895447 3.571209 2.165602 4.535815 4.411615 4.044961 1.102480 5.835848 2.803239 4.975959 4.185959 4.751438 5.397230 1.787755 1.798651 0.000000 4.543331 3.284390 4.074883 6.081767 5.006044 2.948480 4.385757 2.197847 3.203935 3.517584 5.516132 1.105422 5.024732 2.530779 4.177858 3.589434 2.638458 5.811789 5.448120 6.436673 0.000000 4.129812 3.963601 2.801710 6.496888 4.971969 3.562834 4.564984 2.169180 4.352943 2.775824 5.809268 1.103034 5.213630 2.499239 5.369430 4.588038 4.135289 6.396626 5.697313 6.535767 1.786558 0.000000 3.855365 2.652248 3.179561 6.275732 5.339072 2.912997 4.076079 2.196389 3.864946 2.831170 4.963728 1.104134 5.153818 3.103402 4.661661 4.507615 3.606189 5.490229 4.592109 5.825847 1.802617 1.774091 0.000000 3.864713 0.989955 4.517057 5.209634 5.169115 2.019224 3.298293 2.751437 2.606366 3.613536 3.680306 2.702690 4.512419 3.654245 2.928601 3.635534 2.448086 3.826250 3.290676 4.742472 2.794432 3.776153 2.313610 0.000000 4.293049 5.345555 6.188939 0.995988 2.392387 4.212402 3.307783 4.961288 3.991341 5.145646 3.727383 6.422602 1.961757 4.590801 3.874085 3.439271 5.037341 3.540881 4.813841 3.676479 6.627665 7.018003 6.992704 6.049876 0.000000 C8H12O5 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 0 176.08259999999996 AuxInfo=1/0/N:12,9,11,8,10,13,6,7,3,4,5,2,1/CRV:5.3,6.3,9.1,11.1/rA:25OOO1OO1CCCCC3CCC3HHHHHHHHHHHH/rB:;;;;s2;s1s6;s6;s6;s1s3s8;s7;s8;s4s5s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1080684 0.7190631 0.6288991 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= 5253 NPrTT= 26874 LenC2= 5042 LenP2D= 17677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.47D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -686.972067794725 -687.079275973191 -0.107208178467 -687.135372442036 -0.056096468845 -686.558904708112 0.576467733924 -687.319326004198 -0.760421296085 -687.354313137392 -0.034987133194 -687.356121157223 -0.001808019831 -687.356193665413 -0.000072508190 -687.356206217880 -0.000012552467 -687.356215220915 -0.000009003034 -687.356191597744 0.000023623170 -687.356191782291 -0.000000184547 -687.356191784843 -0.000000002552 -687.356191938538 -0.000000153695 -687.356191966723 -0.000000028185 -687.356191966921 -0.000000000198 -687.356191966991 -0.000000000070 -687.356191967009 -0.000000000018 -687.356191966985 0.000000000024 -687.356191967 19 6.842954926259e+02 -3.407388269125e+03 1.137174833368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.67D-15 1.28D-09 XBig12= 1.36D+02 4.22D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.67D-15 1.28D-09 XBig12= 6.56D+01 1.82D+00. 75 vectors produced by pass 2 Test12= 6.67D-15 1.28D-09 XBig12= 1.53D-01 4.20D-02. 75 vectors produced by pass 3 Test12= 6.67D-15 1.28D-09 XBig12= 7.24D-05 8.74D-04. 47 vectors produced by pass 4 Test12= 6.67D-15 1.28D-09 XBig12= 6.82D-09 8.61D-06. 5 vectors produced by pass 5 Test12= 6.67D-15 1.28D-09 XBig12= 1.38D-12 1.65D-07. 1 vectors produced by pass 6 Test12= 6.67D-15 1.28D-09 XBig12= 3.82D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.192 6.229 92.130 3.477 1.297 87.289 193.888 27.483 160.117 11.344 12.385 154.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126.900S Tue May 2 15:44:50 2017 -18.83632 -18.80786 -18.79120 -18.78452 -18.76279 -10.05997 -10.02861 -10.00165 -9.99857 -9.93592 -9.91702 -9.90737 -9.89536 -1.04491 -1.01022 -0.96310 -0.95953 -0.94162 -0.76249 -0.73373 -0.68310 -0.62987 -0.62098 -0.58690 -0.55175 -0.51182 -0.49143 -0.45523 -0.45112 -0.43795 -0.41684 -0.40987 -0.40738 -0.38827 -0.38587 -0.37168 -0.36996 -0.36166 -0.35313 -0.35191 -0.34090 -0.33166 -0.32049 -0.31101 -0.30200 -0.29239 -0.26504 -0.25310 -0.24858 -0.22552 -0.08391 -0.04598 0.00741 0.02407 0.05212 0.06991 0.07940 0.09014 0.10390 0.10815 0.11540 0.12376 0.13229 0.13578 0.14536 0.15787 0.17064 0.17264 0.17953 0.18621 0.19822 0.19878 0.21191 0.21932 0.23464 0.24533 0.25057 0.26105 0.26940 0.27568 0.28488 0.29095 0.33852 0.34659 0.35139 0.36991 0.37714 0.39269 0.39384 0.40343 0.41368 0.43882 0.45480 0.46808 0.46951 0.49401 0.50506 0.52579 0.54729 0.56565 0.58794 0.60125 0.61091 0.64805 0.69109 0.74281 0.75028 0.75584 0.77215 0.79565 0.82740 0.84064 0.85751 0.87101 0.89084 0.89421 0.91168 0.92599 0.93117 0.94159 1.01831 1.03080 1.06011 1.06972 1.08720 1.10400 1.11152 1.12442 1.14294 1.15701 1.17675 1.19992 1.23408 1.30352 1.34545 1.39174 1.62667 1.69145 1.71958 1.74319 1.79955 22.33689 22.44351 22.52038 22.57772 22.58787 22.62857 22.64455 22.65597 41.44478 41.51560 41.52525 41.54318 41.56490 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 O O O O O C C C C C C C C H H H H H H H H H H H H -0.218385 -0.446008 -0.195531 -0.405315 -0.212116 0.166482 0.231458 -0.235221 -0.742689 0.202600 -0.704360 -0.754022 0.146266 0.293284 0.248336 0.236998 0.218319 0.224388 0.269611 0.234284 0.212968 0.263015 0.231584 0.349161 0.384892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.218385 -0.096847 -0.195531 -0.020423 -0.212116 0.166482 0.231458 0.058063 -0.039035 0.202600 0.023923 -0.046455 0.146266 0.00000 9.11548512e-01 2.17963409e+00 -9.58035179e-01 1.16191883e+02 6.22887973e+00 9.21295171e+01 3.47748561e+00 1.29736154e+00 8.72893403e+01 -17.3609 -2.5925 -0.0004 0.0006 0.0009 11.7387 46.6848 74.6125 85.1084 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 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 46.6132 74.6079 85.0697 151.8460 170.2684 208.2507 220.2004 223.8064 245.7587 251.9900 265.8037 280.0826 310.2855 334.9436 353.5632 361.8222 394.4087 475.7470 505.5006 552.3026 580.8546 612.8955 623.1220 631.6512 705.0755 735.8283 786.4327 811.3033 871.3748 891.3846 903.6966 1002.7910 1006.6975 1032.7588 1055.7450 1086.6300 1109.1452 1123.1232 1125.7233 1168.9132 1184.2994 1208.1211 1272.6103 1291.2481 1306.1530 1318.5741 1389.1989 1395.1684 1400.0588 1461.2385 1465.3075 1466.4711 1470.8368 1476.4774 1487.3833 1649.5023 1718.2341 2983.6113 2990.4242 3005.5519 3021.2750 3071.6056 3085.5615 3095.6796 3098.2746 3117.4999 3145.1906 3508.4600 3572.6218 8.8117 3.9991 6.7766 3.0827 1.2222 1.1768 2.6192 1.4125 1.3608 1.6700 2.5187 3.8280 3.0921 3.5345 5.0913 5.1497 4.6164 4.8692 3.9057 4.3764 3.4515 4.5115 4.3659 1.6094 3.2231 4.5702 3.3398 3.0879 2.2086 3.5995 2.4981 1.8979 1.9859 2.2091 1.5819 1.9127 3.1566 2.4060 2.2444 1.9867 2.7344 3.7227 1.5664 2.1060 2.1360 1.9180 1.2075 1.2092 1.2069 1.0564 1.0514 1.0472 1.0568 1.0483 1.0509 9.6246 12.5127 1.0370 1.0365 1.0817 1.0363 1.0978 1.1005 1.1004 1.0981 1.0998 1.1005 1.0640 1.0659 0.0113 0.0131 0.0289 0.0419 0.0209 0.0301 0.0748 0.0417 0.0484 0.0625 0.1048 0.1769 0.1754 0.2336 0.3750 0.3972 0.4231 0.6493 0.5880 0.7865 0.6861 0.9985 0.9988 0.3783 0.9440 1.4579 1.2170 1.1975 0.9881 1.6851 1.2020 1.1244 1.1858 1.3882 1.0388 1.3306 2.2879 1.7882 1.6757 1.5994 2.2596 3.2014 1.4946 2.0689 2.1471 1.9648 1.3729 1.3868 1.3938 1.3290 1.3301 1.3269 1.3470 1.3464 1.3698 15.4291 21.7654 5.4387 5.4610 5.7569 5.5733 6.1026 6.1732 6.2130 6.2108 6.2977 6.4138 7.7163 8.0161 1.6021 2.1549 0.0440 4.9719 8.9842 9.8995 10.1586 85.7118 1.8839 10.3017 13.7013 3.4150 3.3298 2.2190 5.5321 10.8328 2.1696 5.9289 11.4648 15.5365 30.1813 47.7213 21.7772 71.4706 38.3054 19.2317 10.8213 9.7072 10.8827 49.4974 38.7495 151.7053 93.0443 192.3300 98.6508 19.7018 17.9766 46.3697 15.4872 9.4891 60.7398 2.3409 11.7495 13.4841 40.8363 9.5701 23.3717 26.8767 14.6174 9.8410 20.2039 15.2507 13.6176 8.7713 10.5918 161.6407 311.3755 13.7442 25.2178 0.7005 8.2950 23.8933 20.5439 11.7342 12.8536 13.7140 5.7121 33.5088 8.2143 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.01 0.01 0.01 -0.05 0.06 -0.06 0.06 -0.03 -0.14 0.42 -0.28 0.08 -0.37 0.22 0.03 -0.01 0.04 -0.01 -0.05 0.02 0.04 0.02 -0.02 0.06 0.02 0.09 -0.03 0.02 -0.02 0.03 -0.10 0.02 0.06 0.05 -0.09 -0.02 -0.04 0.01 0.08 0.01 0.00 0.07 -0.02 0.11 0.07 0.05 0.07 0.08 0.04 0.11 0.06 -0.12 0.02 0.05 -0.08 0.03 -0.01 -0.13 0.00 0.12 0.05 -0.10 0.06 0.07 -0.12 0.02 0.07 -0.12 0.03 -0.03 0.07 -0.14 0.44 -0.28 0.02 0.01 0.02 -0.09 -0.13 0.07 -0.06 0.11 0.19 0.02 -0.06 -0.04 -0.04 0.06 -0.07 -0.01 -0.01 0.03 0.02 0.00 -0.01 0.06 -0.04 -0.04 -0.03 0.10 0.13 -0.01 0.04 0.07 0.06 0.01 -0.03 0.08 -0.06 -0.28 -0.01 0.01 -0.04 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