Gaussian 09 GINC-KIMIK2030 CBGUSER 000247464 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:10,12,6,11,7,8,9,5,4,1,2,3/E:(5,6)(10,11)/CRV:7.3,12.1/rA:29OOO1NCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s4s5;s6;s4;s11;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19542.inp" -scrdir="/scratch/" chk=000247464.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247464 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 7 25 8 26 9 9 11 22 6 7 8 9 10 13 14 15 16 17 18 19 20 21 12 23 24 27 28 29 1.436 0.9838 1.4211 1.0063 1.2301 1.3822 1.4852 1.0281 1.5447 1.5427 1.5579 1.5472 1.5244 1.1167 1.1073 1.1076 1.1049 1.1052 1.106 1.0987 1.0982 1.0937 1.5262 1.1133 1.1186 1.0977 1.0961 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 7 8 9 9 11 6 6 6 7 7 8 5 5 5 10 10 13 1 1 1 5 5 15 2 2 2 5 5 17 3 3 4 6 6 6 19 19 20 4 4 4 12 12 23 11 11 11 27 27 28 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 26 11 22 22 7 8 9 8 9 9 10 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 12 23 24 23 24 24 27 28 29 28 29 29 110.1117 109.6418 121.0225 120.8471 116.8333 112.8008 110.1955 107.0883 107.6937 111.4576 107.4931 114.3188 107.4234 109.9528 108.7852 110.001 105.9879 112.0332 102.6651 108.8549 112.1148 111.4759 109.3063 111.6371 109.3475 103.3317 110.8384 111.2219 110.2198 121.2881 121.2122 117.4174 111.383 110.5098 113.0744 106.4806 107.7772 107.3064 111.367 108.0176 109.132 110.7044 110.3828 107.1076 111.5433 112.3156 110.8206 107.3555 107.1497 107.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 26 26 26 11 11 22 22 9 9 9 22 22 22 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 13 13 13 14 14 14 4 4 4 23 23 23 24 24 24 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 8 8 8 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 15 16 5 17 18 3 5 3 5 12 23 24 12 23 24 10 13 14 10 13 14 10 13 14 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 -65.3779 174.1447 58.3709 -62.3807 60.6364 178.0017 6.207 -177.0521 172.7891 -10.4699 110.6752 -127.5576 -11.4373 -56.4239 65.3433 -178.5365 51.8979 172.708 -72.3913 -68.4945 52.3156 167.2162 174.8803 -64.3097 50.591 53.351 168.1707 -68.9159 175.1669 -70.0135 52.8999 -67.1613 47.6583 170.5717 -53.799 -175.963 61.045 -177.2185 60.6175 -62.3745 62.5735 -59.5905 177.4175 95.6583 -81.0852 -140.5308 42.7256 -22.738 160.5184 58.615 176.7631 -62.9325 -61.4372 56.7109 177.0153 -177.1215 -58.9734 61.3311 -61.7464 58.8313 178.9597 178.0591 -61.3633 58.7651 59.6401 -179.7822 -59.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5411 LenP2D= 18492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.55D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00317 0.00420 0.00423 0.00508 0.00667 0.00771 0.01059 0.01369 0.02326 0.03255 0.03488 0.04073 0.04198 0.04778 0.05052 0.05298 0.05299 0.05369 0.05420 0.05541 0.05663 0.05669 0.05685 0.05990 0.06278 0.07329 0.08790 0.09374 0.11599 0.11899 0.12545 0.12772 0.14201 0.14514 0.15043 0.15682 0.15904 0.15985 0.16001 0.16006 0.16018 0.16067 0.16368 0.16849 0.17684 0.21939 0.22023 0.22594 0.23010 0.24152 0.25854 0.27337 0.28171 0.28722 0.29611 0.30124 0.31856 0.31910 0.32205 0.32815 0.32874 0.32964 0.33040 0.33132 0.33451 0.33869 0.33905 0.33972 0.34078 0.34114 0.34307 0.36254 0.40410 0.41573 0.43002 0.45808 0.47522 0.50377 0.50930 0.77265 RFO step: Lambda=-4.21713809D-07. 1 2 0.00135423 0.00000100 0.00000069 0.00000010 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 A48 A49 A50 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 2.80531 1.87042 2.74962 1.90091 2.42692 2.59181 2.78560 1.95213 2.96101 2.93423 2.95927 2.94395 2.92024 2.08851 2.09518 2.08437 2.09270 2.10367 2.08720 2.08565 2.08791 2.09344 2.91629 2.09282 2.08401 2.08607 2.08924 2.08874 1.90284 1.82101 2.14590 2.03900 2.09777 1.95219 1.93099 1.87304 1.87202 1.95268 1.88234 2.01453 1.86583 1.90563 1.89192 1.92040 1.85848 1.98493 1.81588 1.91262 1.93471 1.92046 1.89092 1.96841 1.93922 1.84996 1.89818 1.91822 1.88797 2.13498 2.11582 2.03200 1.94319 1.91644 1.97686 1.87168 1.88144 1.86981 1.96067 1.90038 1.86380 1.92205 1.92886 1.88569 1.92986 1.94547 1.92291 1.89013 1.88940 1.88444 -1.25565 2.92073 0.90180 -0.96908 1.16741 -3.06873 0.02014 3.13199 3.12749 -0.04384 1.94794 -2.20147 -0.16938 -1.15830 0.97548 3.00756 0.96268 3.06835 -1.21091 -1.12319 0.98247 2.98640 3.11061 -1.06691 0.93702 0.94853 2.98724 -1.20466 3.06879 -1.17569 0.91560 -1.15356 0.88515 2.97644 -0.95707 -3.11643 1.10294 -3.09059 1.03324 -1.03057 1.08659 -1.07277 -3.13658 1.58636 -1.52584 -2.54920 0.62178 -0.49453 2.67645 1.07500 -3.13807 -1.04870 -1.01642 1.05370 -3.14012 -3.04231 -0.97219 1.11718 -1.06491 1.03865 3.13038 3.09683 -1.08279 1.00894 1.01472 3.11829 -1.07317 -0.00006 0.00007 0.00000 0.00012 0.00010 -0.00016 -0.00003 0.00010 0.00011 -0.00002 0.00017 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00010 -0.00003 0.00002 0.00002 0.00007 -0.00001 -0.00004 0.00004 0.00003 0.00003 0.00001 -0.00006 0.00013 -0.00001 -0.00009 0.00010 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00007 -0.00009 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00004 0.00003 0.00008 -0.00005 -0.00004 0.00005 -0.00001 0.00002 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00008 -0.00001 -0.00008 0.00009 -0.00005 0.00000 0.00002 -0.00006 0.00002 0.00008 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00002 -0.00004 -0.00005 0.00000 0.00006 0.00000 -0.00005 0.00000 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00009 0.00003 0.00003 -0.00026 -0.00020 -0.00026 -0.00018 0.00015 -0.00008 0.00025 0.00015 0.00014 0.00017 0.00005 0.00004 0.00007 0.00011 0.00008 0.00014 0.00023 0.00020 0.00026 0.00012 0.00009 0.00015 -0.00033 -0.00030 -0.00025 -0.00040 -0.00037 -0.00033 -0.00033 -0.00030 -0.00026 -0.00015 -0.00017 -0.00017 -0.00005 -0.00006 -0.00007 -0.00008 -0.00010 -0.00010 0.00053 0.00020 0.00049 0.00016 0.00048 0.00015 -0.00008 -0.00006 -0.00008 -0.00005 -0.00003 -0.00005 -0.00011 -0.00009 -0.00011 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00013 0.00012 0.00002 0.00018 0.00012 -0.00027 -0.00010 0.00020 0.00043 -0.00005 0.00053 0.00000 0.00007 -0.00005 0.00000 0.00000 0.00004 0.00030 -0.00009 0.00007 0.00008 0.00023 -0.00002 -0.00013 0.00006 0.00011 0.00012 0.00007 -0.00040 0.00086 0.00000 -0.00056 0.00057 0.00004 0.00030 -0.00022 0.00001 -0.00015 0.00003 0.00003 0.00019 -0.00017 0.00006 -0.00019 0.00010 -0.00019 0.00017 0.00014 0.00029 -0.00027 -0.00011 0.00012 0.00023 0.00028 0.00014 -0.00036 -0.00046 0.00026 0.00015 -0.00042 0.00018 -0.00026 0.00004 0.00009 -0.00005 0.00000 -0.00003 0.00002 -0.00006 -0.00003 0.00000 0.00010 -0.00009 -0.00014 -0.00006 0.00014 0.00010 0.00005 0.00052 0.00015 0.00013 0.00021 0.00065 0.00040 -0.00013 -0.00037 0.00002 -0.00023 -0.00046 -0.00050 -0.00041 -0.00059 -0.00063 -0.00054 -0.00168 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0.00004 -0.00008 -0.00005 -0.00001 0.00012 -0.00010 -0.00016 -0.00009 0.00017 0.00014 0.00006 0.00061 0.00018 0.00016 -0.00005 0.00045 0.00014 -0.00031 -0.00022 -0.00006 0.00003 -0.00032 -0.00036 -0.00024 -0.00055 -0.00059 -0.00047 -0.00157 -0.00136 -0.00117 -0.00169 -0.00149 -0.00130 -0.00187 -0.00167 -0.00148 -0.00086 -0.00053 -0.00062 -0.00053 -0.00021 -0.00029 -0.00051 -0.00018 -0.00026 -0.00031 -0.00081 -0.00014 -0.00044 -0.00095 -0.00027 -0.00031 -0.00082 -0.00014 0.00070 0.00061 0.00047 0.00038 0.00039 0.00030 -0.00046 -0.00039 -0.00056 -0.00075 -0.00067 -0.00084 -0.00085 -0.00078 -0.00095 0.00029 0.00033 0.00025 0.00029 0.00033 0.00024 0.00017 0.00021 0.00013 2.80521 1.87057 2.74967 1.90111 2.42712 2.59149 2.78546 1.95238 2.96143 2.93420 2.95984 2.94400 2.92031 2.08845 2.09518 2.08437 2.09273 2.10399 2.08710 2.08573 2.08800 2.09369 2.91629 2.09267 2.08407 2.08618 2.08937 2.08880 1.90233 1.82179 2.14589 2.03836 2.09843 1.95218 1.93129 1.87284 1.87196 1.95255 1.88245 2.01450 1.86603 1.90546 1.89198 1.92022 1.85862 1.98471 1.81606 1.91271 1.93506 1.92018 1.89082 1.96852 1.93944 1.85022 1.89838 1.91788 1.88748 2.13519 2.11597 2.03164 1.94337 1.91613 1.97690 1.87180 1.88139 1.86983 1.96066 1.90042 1.86372 1.92201 1.92884 1.88582 1.92976 1.94531 1.92283 1.89030 1.88953 1.88450 -1.25504 2.92091 0.90197 -0.96913 1.16787 -3.06860 0.01983 3.13177 3.12743 -0.04382 1.94762 -2.20183 -0.16962 -1.15885 0.97489 3.00709 0.96112 3.06698 -1.21208 -1.12488 0.98098 2.98510 3.10874 -1.06858 0.93554 0.94767 2.98671 -1.20527 3.06825 -1.17589 0.91531 -1.15407 0.88497 2.97617 -0.95738 -3.11724 1.10281 -3.09103 1.03229 -1.03084 1.08627 -1.07359 -3.13672 1.58706 -1.52523 -2.54873 0.62216 -0.49414 2.67675 1.07453 -3.13846 -1.04927 -1.01716 1.05302 -3.14097 -3.04316 -0.97297 1.11622 -1.06462 1.03899 3.13063 3.09712 -1.08246 1.00918 1.01490 3.11850 -1.07304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000039 0.006267 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.992479e-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 4 4 5 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 7 25 8 26 9 9 11 22 6 7 8 9 10 13 14 15 16 17 18 19 20 21 12 23 24 27 28 29 1.4845 0.9898 1.455 1.0059 1.2843 1.3715 1.4741 1.033 1.5669 1.5527 1.566 1.5579 1.5453 1.1052 1.1087 1.103 1.1074 1.1132 1.1045 1.1037 1.1049 1.1078 1.5432 1.1075 1.1028 1.1039 1.1056 1.1053 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 A48 A49 A50 7 8 9 9 11 6 6 6 7 7 8 5 5 5 10 10 13 1 1 1 5 5 15 2 2 2 5 5 17 3 3 4 6 6 6 19 19 20 4 4 4 12 12 23 11 11 11 27 27 28 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 26 11 22 22 7 8 9 8 9 9 10 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 12 23 24 23 24 24 27 28 29 28 29 29 109.0244 104.3359 122.9512 116.8262 120.1936 111.852 110.6374 107.3171 107.2586 111.8804 107.85 115.4241 106.9042 109.1844 108.3992 110.0311 106.483 113.728 104.0422 109.5848 110.8505 110.0343 108.3416 112.7818 111.1092 105.9948 108.7578 109.906 108.1729 122.3251 121.2277 116.4248 111.3364 109.8037 113.2659 107.2392 107.7986 107.1324 112.3382 108.8837 106.7877 110.1256 110.5154 108.0422 110.573 111.4673 110.1749 108.2966 108.2545 107.9705 -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 = 0.0|-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 = 0.0|-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 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 25 25 25 26 26 26 11 11 22 22 9 9 9 22 22 22 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 13 13 13 14 14 14 4 4 4 23 23 23 24 24 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 7 7 7 8 8 8 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 15 16 5 17 18 3 5 3 5 12 23 24 12 23 24 10 13 14 10 13 14 10 13 14 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 -71.9436 167.3453 51.6695 -55.5242 66.8877 -175.8255 1.1537 179.4497 179.1919 -2.5121 111.6087 -126.1348 -9.705 -66.3658 55.8907 172.3205 55.1577 175.8032 -69.38 -64.3542 56.2913 171.108 178.2248 -61.1297 53.687 54.3467 171.1563 -69.0217 175.8285 -67.3618 52.4602 -66.0942 50.7154 170.5374 -54.8364 -178.5582 63.1941 -177.078 59.2002 -59.0475 62.2568 -61.465 -179.7127 90.8918 -87.4243 -146.0586 35.6253 -28.3347 153.3492 61.5928 -179.7983 -60.0864 -58.2365 60.3724 -179.9156 -174.3113 -55.7025 64.0095 -61.015 59.5104 179.3577 177.4352 -62.0394 57.8079 58.1393 178.6647 -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|-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 0 158.09049999999996 AuxInfo=1/0/N:10,12,6,11,7,8,9,5,4,1,2,3/E:(5,6)(10,11)/CRV:7.3,12.1/rA:29OOO1NCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s4s5;s6;s4;s11;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922780 0.000000 4.278287 2.644972 0.000000 2.779926 4.304429 2.278080 0.000000 2.470665 2.465638 2.424760 2.504749 0.000000 2.952835 2.902369 3.248849 3.175007 1.544683 0.000000 1.436011 3.780202 3.613481 2.920638 1.542699 2.571559 0.000000 3.799976 1.421097 2.733001 3.766111 1.557933 2.544557 2.503600 0.000000 3.060414 2.934956 1.230097 1.382205 1.547194 2.486844 2.553432 2.504010 0.000000 3.404864 3.627819 4.658600 4.533368 2.578633 1.524423 3.031287 3.150261 3.887280 0.000000 4.115925 5.298611 2.798072 1.485185 3.895833 4.525097 4.333475 4.967207 2.496442 5.950131 0.000000 4.519523 6.268752 3.814893 2.487282 4.750812 5.651204 4.784100 5.723752 3.491989 6.967421 1.526156 0.000000 4.005527 2.449685 3.069105 3.607791 2.160113 1.116706 3.506959 2.685106 2.720719 2.160387 4.758065 6.031667 0.000000 2.765409 3.850858 3.531696 2.835479 2.186177 1.107256 2.926172 3.498954 2.639494 2.168997 4.096810 5.281900 1.776002 0.000000 1.996593 4.170472 3.667852 3.001305 2.212070 3.533517 1.107609 2.852209 2.741334 4.110356 4.204981 4.327745 4.352648 3.852631 0.000000 2.075689 4.027367 4.481172 4.004838 2.202010 2.917659 1.104910 2.697948 3.516812 2.806194 5.433747 5.867539 3.860972 3.449845 1.804674 0.000000 4.120450 2.069239 2.818733 3.933258 2.207657 3.511151 2.755648 1.105231 2.745777 4.163720 4.973793 5.475618 3.696043 4.350048 2.655371 3.021771 0.000000 4.088204 1.991878 3.818347 4.655644 2.213099 2.815177 2.776483 1.105993 3.486080 2.840759 5.953857 6.686107 3.040858 3.869317 3.269536 2.509620 1.813758 0.000000 4.070842 3.243254 4.865159 5.148423 2.843848 2.179978 3.342539 2.831026 4.267307 1.098690 6.562547 7.531567 2.519828 3.092354 4.312631 2.897831 3.837365 2.200745 0.000000 4.227601 4.310496 5.354904 5.214172 3.522697 2.168677 4.063751 4.096436 4.654935 1.098242 6.551594 7.683336 2.475791 2.504395 5.156615 3.864003 5.156853 3.785942 1.760077 0.000000 2.894456 4.420258 5.208358 4.683007 2.899791 2.197034 2.763762 3.638892 4.256906 1.093707 6.143929 6.991661 3.098924 2.554955 3.845848 2.345734 4.501745 3.265339 1.771179 1.765494 0.000000 1.996191 4.869315 3.196678 1.028144 2.674904 3.248664 2.583214 4.103963 2.103548 4.384579 2.154392 2.774180 3.945532 2.769591 2.725138 3.630358 4.308098 4.829231 5.102093 5.074769 4.300403 0.000000 4.504204 5.995692 3.596098 2.113788 4.529445 4.835127 4.977669 5.742238 3.242527 6.232924 1.113309 2.184037 5.043309 4.180983 5.006823 6.051947 5.895123 6.676560 6.974245 6.680403 6.419491 2.532379 0.000000 4.898640 4.981260 2.350560 2.132111 4.116597 4.756642 4.848523 4.916693 2.576985 6.255448 1.118559 2.183909 4.744014 4.485811 4.713747 5.918876 4.881243 5.978484 6.752012 6.835985 6.616397 3.043061 1.795351 0.000000 0.983757 5.069819 4.678620 3.247701 2.708181 2.641356 2.000353 4.073907 3.471741 2.843227 4.607509 5.214483 3.734971 2.312099 2.841850 2.340141 4.613615 4.222639 3.676056 3.505886 2.242387 2.499562 4.820407 5.367094 0.000000 5.105206 1.006257 1.904162 3.911730 2.677570 3.218703 4.078287 1.998354 2.567647 4.257642 4.677666 5.681626 2.675963 3.968475 4.335961 4.556129 2.352476 2.855272 4.065818 4.900272 5.039801 4.648280 5.390729 4.202802 5.333316 0.000000 4.591453 5.950645 3.640315 2.778698 4.605636 5.748026 4.574003 5.337301 3.429921 7.016283 2.182777 1.097728 6.128594 5.582036 3.916929 5.608131 4.896027 6.300218 7.438354 7.840317 7.041697 3.124819 3.106143 2.537063 5.405362 5.385552 0.000000 4.163708 6.811526 4.537970 2.767140 4.969766 5.813673 4.698052 6.091814 3.948592 6.995261 2.191108 1.096100 6.364654 5.347376 4.245025 5.734750 5.887173 6.951470 7.635330 7.708346 6.855305 2.634377 2.560718 3.113190 4.864254 6.346368 1.767564 0.000000 5.588994 7.103022 4.536839 3.440503 5.761823 6.603899 5.874813 6.679400 4.409016 7.968753 2.173066 1.096847 6.891248 6.190042 5.406167 6.960722 6.401011 7.680048 8.542690 8.637344 8.034025 3.787686 2.522442 2.525886 6.249230 6.422223 1.765828 1.767371 0.000000 1.2537994 0.6449626 0.5096975 -9.95799 -9.93601 -9.93141 -9.92221 -9.90259 -9.89229 -9.88865 -0.97519 -0.96208 -0.91097 -0.83690 -0.75022 -0.68830 -0.67369 -0.61460 -0.59710 -0.57120 -0.53072 -0.52127 -0.49101 -0.44710 -0.43956 -0.42847 -0.41661 -0.40917 -0.39343 -0.37998 -0.37182 -0.36764 -0.36217 -0.35581 -0.33399 -0.33207 -0.32201 -0.31212 -0.30428 -0.30093 -0.29049 -0.26597 -0.23812 -0.21574 -0.20556 -0.19550 -0.01839 0.01444 0.07506 0.08670 0.08880 0.09597 0.09878 0.10708 0.12040 0.12786 0.13585 0.14063 0.14502 0.14823 0.16044 0.16723 0.16847 0.17446 0.17767 0.18275 0.19359 0.20394 0.20571 0.21175 0.22108 0.23266 0.23850 0.24810 0.26263 0.26941 0.27952 0.29546 0.29943 0.30606 0.31478 0.32369 0.34325 0.37796 0.37960 0.39700 0.40200 0.40654 0.41458 0.43439 0.44789 0.44984 0.46726 0.48212 0.51513 0.53632 0.55603 0.56224 0.57910 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5.307081 3.570114 2.183047 4.108149 4.153339 4.699820 1.104874 6.593806 7.804558 2.499717 2.496535 5.190136 3.891739 5.207713 3.858044 1.778098 0.000000 3.055040 4.423724 5.284393 4.809853 2.941792 2.228823 2.817049 3.612811 4.334698 1.107799 6.241111 7.181205 3.115616 2.602670 3.881693 2.340448 4.460306 3.179661 1.786836 1.780193 0.000000 1.911049 4.846948 3.225061 1.033021 2.575347 3.221602 2.440394 3.999574 2.055967 4.403290 2.184418 2.910332 3.892400 2.779555 2.601118 3.500562 4.151779 4.685328 5.120652 5.078705 4.352862 0.000000 4.374791 6.104310 3.669234 2.110947 4.500361 4.849437 4.880491 5.751569 3.239386 6.273641 1.107471 2.187279 5.053608 4.206754 4.925635 5.958034 5.870456 6.654848 7.016113 6.699143 6.482822 2.525467 0.000000 4.864465 5.051508 2.379235 2.080416 4.090183 4.725725 4.821196 4.940901 2.547220 6.253580 1.102808 2.188755 4.679626 4.459190 4.724191 5.889761 4.919828 5.985072 6.753495 6.803305 6.649379 3.020988 1.788634 0.000000 0.989785 5.239183 4.862002 3.367800 2.825957 2.772291 2.035035 4.171303 3.609494 3.011875 4.673013 5.380083 3.848754 2.398050 2.877350 2.344865 4.654024 4.259527 3.882095 3.618088 2.420099 2.529403 4.797637 5.405451 0.000000 5.103719 1.005917 1.847638 3.855163 2.603795 3.169124 4.022492 1.963112 2.504767 4.193942 4.674365 5.646510 2.648967 3.946640 4.261214 4.480315 2.380102 2.859201 3.981304 4.877018 4.961337 4.524237 5.422268 4.211429 5.386975 0.000000 4.779435 5.955330 3.672220 2.787211 4.671343 5.849204 4.701884 5.352112 3.463197 7.176527 2.190307 1.103900 6.154420 5.713745 4.065990 5.737339 4.862415 6.301991 7.592931 7.976215 7.256839 3.273014 3.105303 2.525754 5.642842 5.300583 0.000000 4.230960 6.850232 4.606929 2.790095 5.001896 5.925637 4.713968 6.075855 3.980198 7.163509 2.202881 1.105576 6.428190 5.499378 4.242812 5.756763 5.786062 6.903857 7.795389 7.862438 7.066818 2.787225 2.561329 3.114374 5.021080 6.291816 1.790860 0.000000 5.657188 7.169162 4.598588 3.455158 5.806632 6.676073 5.931596 6.718110 4.443094 8.090773 2.186292 1.105311 6.908970 6.281256 5.489314 7.022830 6.408452 7.696412 8.664264 8.727123 8.206076 3.909333 2.514655 2.541767 6.387615 6.411095 1.790169 1.788311 0.000000 1.2195325 0.6309749 0.4968092 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= 151 151 151 151 152 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5397 LenP2D= 18424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.80D-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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.405285340961 -594.413079756693 -0.007794415732 -594.633340359206 -0.220260602513 -594.537773099185 0.095567260021 -594.704783962718 -0.167010863533 -594.720197592102 -0.015413629384 -594.720741935893 -0.000544343792 -594.720794559981 -0.000052624088 -594.720797183080 -0.000002623098 -594.720584452342 0.000212730738 -594.720584845723 -0.000000393381 -594.720584831285 0.000000014438 -594.720584864821 -0.000000033536 -594.720584868114 -0.000000003293 -594.720584868466 -0.000000000352 -594.720584868507 -0.000000000041 -594.720584868506 0.000000000001 -594.720584869 17 5.923026651694e+02 -2.993079134838e+03 1.004694927072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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. 1.82941802e-01 -1.39621604e+00 6.90860535e-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 29 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011619711 -0.027135502 0.004182924 -0.003981363 0.016541573 -0.029347648 0.019644606 0.055279165 -0.037300118 0.011138868 0.003857739 -0.002076366 0.002946997 0.007613522 0.008666686 0.001247178 -0.001294453 -0.011717617 0.000673253 0.010009744 0.002955032 -0.000846363 -0.001778551 0.001913801 -0.010922247 -0.051252475 0.031638607 -0.007666045 0.001704188 -0.003747284 -0.004720216 -0.000255967 -0.011216380 0.004736568 0.002259914 0.003455190 0.000915837 -0.002783038 0.006446861 0.000902100 -0.000509311 -0.000211743 -0.004695071 0.004301259 -0.002389274 -0.002430127 0.005500556 0.000357329 0.001520250 -0.001980178 0.008134068 0.003344732 -0.002217430 0.006221819 -0.002073845 0.002592607 0.000993411 -0.001601097 -0.003001919 -0.002857210 -0.001227114 -0.004979556 0.007505063 -0.007781141 0.002576413 0.000669236 0.000649543 0.002603254 0.002014541 -0.005171090 -0.007302032 0.006718707 -0.003720017 -0.003545962 -0.001228858 -0.004376480 -0.004813062 0.008474605 -0.002326432 0.004228605 0.001237999 -0.001162884 -0.005823504 0.003273677 0.005361889 -0.000395598 -0.002767057 0.055279165 0.011868275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.731581202314 -594.731671735677 -0.000090533363 -594.731665372087 0.000006363591 -594.731672959758 -0.000007587671 -594.731673135401 -0.000000175643 -594.731673167240 -0.000000031839 -594.731673169709 -0.000000002469 -594.731673169748 -0.000000000039 -594.731673169737 0.000000000011 -594.731673170 9 5.918295597494e+02 -2.974539872935e+03 9.956673684751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791528 -18.738606 -18.729152 -14.022813 -10.002315 -9.965270 -9.939464 -9.933993 -9.931453 -9.906838 -9.896910 -9.892729 -0.956476 -0.947019 -0.901518 -0.842499 -0.749890 -0.689763 -0.673405 -0.615003 -0.597887 -0.575061 -0.532727 -0.518910 -0.488894 -0.444630 -0.441742 -0.427490 -0.416209 -0.404334 -0.391731 -0.378140 -0.370851 -0.365130 -0.359926 -0.354854 -0.334588 -0.329059 -0.319405 -0.313549 -0.307869 -0.303681 -0.294112 -0.273372 -0.245474 -0.218582 -0.205445 -0.196834 -0.028331 0.003933 0.067522 0.078611 0.086392 0.092852 0.096682 0.104043 0.120642 0.121350 0.132967 0.138104 0.143360 0.146266 0.160483 0.163098 0.164488 0.171364 0.176422 0.182068 0.192230 0.197647 0.198277 0.204545 0.214470 0.218209 0.230771 0.245935 0.257476 0.265575 0.275301 0.285500 0.294879 0.300823 0.304455 0.319039 0.332574 0.363011 0.372182 0.389126 0.389867 0.400174 0.404930 0.424008 0.433112 0.441871 0.457351 0.470837 0.501433 0.515283 0.548073 0.553795 0.567561 0.616454 0.653081 0.662061 0.682664 0.690517 0.778343 0.795893 0.822993 0.834153 0.878658 0.884691 0.894327 0.907587 0.922600 0.928785 0.944161 0.959585 0.981007 1.003783 1.016204 1.032699 1.066053 1.069773 1.073496 1.088796 1.103273 1.116845 1.139028 1.144975 1.150202 1.174194 1.178869 1.238157 1.258021 1.291628 1.330185 1.379386 1.467057 1.652020 1.712497 1.719030 22.407778 22.520097 22.551943 22.585052 22.589321 22.621707 22.658310 22.679907 31.503421 41.463768 41.536654 41.563063 29.118835 29.117806 29.118337 22.044887 15.956995 15.958819 15.959277 15.959275 15.957411 15.957975 15.957336 15.957346 2.467933 2.483187 2.524639 2.131595 1.522609 1.458738 1.452896 1.648574 1.488465 1.437594 1.597471 1.428819 1.508098 1.211604 1.275397 1.288788 1.333245 1.483467 1.150845 1.362181 1.305500 1.242953 1.988781 1.237743 1.169749 1.526457 1.368712 1.686623 1.234986 1.306818 1.594480 2.101069 2.208634 1.988642 2.357934 2.275255 2.145001 1.523459 1.812925 1.354949 1.367250 1.224923 1.123617 1.204769 1.386481 1.339915 1.437756 1.306315 1.384833 1.340115 1.081864 1.352157 1.219715 0.996048 1.242679 1.383862 1.449940 1.622444 1.374073 1.270305 1.628935 1.484000 1.489965 1.439117 1.388996 1.668999 1.367464 1.781533 1.937226 1.759661 1.484161 1.531312 1.721801 1.957696 2.169187 2.428132 2.278351 2.378365 2.435134 2.083654 2.004860 1.787416 1.833930 2.066020 3.072334 1.929329 2.137070 2.133289 2.053321 2.379235 2.296642 2.382253 2.342316 2.223010 2.707296 2.439919 2.829905 2.968710 3.036043 2.994459 2.901085 2.865682 2.708624 3.050156 2.998504 2.885231 2.980412 2.726996 2.942837 2.717094 2.526711 2.689287 2.622753 2.596350 2.951647 2.783150 2.730999 2.683921 2.706777 2.666232 2.784602 2.945438 2.850718 2.845975 3.232937 2.938527 3.612119 4.842333 5.174650 4.796434 57.406994 57.407359 57.396745 57.397882 57.405829 57.380034 57.389394 57.386244 80.073413 105.849583 105.849212 105.843865 5.918295597494D+02 PT1599.200S 2018-01-26T03:33:31.000+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 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.443066 -0.444682 -0.287142 -0.380054 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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 H 1S 2S 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85952 0.94268 0.91271 1.15716 0.97662 1.30548 0.39904 0.25295 0.52425 1.13234 0.85950 0.94390 0.90759 1.14606 1.26545 1.03145 0.36106 0.49621 0.30131 1.13248 0.85926 0.96356 0.87402 1.26628 1.06555 1.05607 0.45522 0.30982 0.34513 1.15918 0.83110 0.82635 0.71959 0.97656 1.03823 1.09426 0.12765 0.23137 0.36259 1.17436 0.81389 0.72363 0.53317 0.85205 0.87787 0.85262 0.02975 0.00241 -0.01295 1.17430 0.81421 0.72124 0.63473 0.85409 0.90047 0.89880 0.06106 0.16815 0.18526 1.17442 0.81412 0.73677 0.68081 0.95270 0.70588 0.91890 0.26455 0.08196 0.13456 1.17441 0.81418 0.73509 0.65558 0.95239 0.84377 0.78563 0.21282 0.12466 0.09315 1.17458 0.81394 0.78744 0.26246 0.88457 0.80471 0.77654 0.07997 0.05042 0.13845 1.17424 0.81436 0.72266 0.70086 0.87400 0.92370 0.90909 0.14272 0.25378 0.21094 1.17430 0.81433 0.73236 0.62113 0.76162 0.96854 0.90724 0.03881 0.19999 0.12639 1.17426 0.81438 0.72707 0.67570 0.89349 0.92491 0.88657 0.17097 0.22400 0.16430 0.50881 0.23180 0.51420 0.28057 0.51498 0.24206 0.51449 0.26377 0.51361 0.29492 0.51772 0.28016 0.51061 0.23870 0.50957 0.26146 0.51450 0.28568 0.47358 0.17313 0.51443 0.27178 0.50804 0.23488 0.48506 0.15637 0.46143 0.16752 0.50936 0.25836 0.51030 0.27895 0.50899 0.27308 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 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.462746 -0.444863 -0.327378 -0.366883 0.153194 -0.412306 -0.464677 -0.391677 0.226927 -0.726343 -0.344715 -0.655658 0.259390 0.205224 0.242963 0.221739 0.191468 0.202122 0.250687 0.228973 0.199818 0.353289 0.213787 0.257078 0.358564 0.371051 0.232285 0.210757 0.217931 0.00000 1.34769766e-01 -1.66748658e+00 8.49762181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3426 -4.2383 2.1599 4.7693 -69.2635 -81.2173 -77.7832 4.9913 -3.7004 8.0681 6.8245 -5.1293 -1.6952 4.9913 -3.7004 8.0681 29.1229 -62.9217 -3.8456 12.3959 -32.7820 7.5627 -0.3660 -6.0916 9.7617 -3.1980 -1933.6155 -766.8885 -493.7693 85.6938 -52.4042 135.2417 122.3443 -18.6658 118.8423 -488.4568 -414.1787 -214.9427 56.4711 -29.0663 30.8976 0 -594.7316732 8.453E-9 5.638E-5 5.0738297,-3.8135026,-1.260327,3.7109244,-2.7511366,5.9984243 C01 [X(C8H17N1O3)] 0.1347698 -1.6674866 0.8497622 @ 0.000064373 0.000075851 0.000020120 -0.000057831 -0.000030948 0.000096182 0.000046250 0.000069517 -0.000058459 0.000050455 0.000121772 -0.000068835 0.000019044 -0.000120371 0.000080986 -0.000007091 -0.000054065 -0.000134365 0.000067359 -0.000040574 -0.000000871 -0.000125614 0.000115393 -0.000101191 0.000082492 -0.000199863 0.000064122 0.000003835 0.000039467 -0.000025307 -0.000033833 -0.000041159 -0.000018604 0.000013947 0.000017607 -0.000001544 -0.000011228 -0.000015788 0.000007110 -0.000002374 -0.000005010 0.000024752 -0.000016670 0.000004899 0.000023314 -0.000009896 0.000025339 -0.000007681 0.000007529 0.000063999 0.000090123 0.000048181 -0.000007587 0.000022064 -0.000013808 0.000007700 0.000016096 0.000011921 -0.000017245 -0.000024833 -0.000008478 -0.000034537 0.000061873 -0.000121084 -0.000030200 0.000063011 -0.000003567 0.000027063 0.000035545 0.000001250 0.000025924 -0.000020011 -0.000067467 -0.000010875 -0.000031562 0.000082197 0.000023608 -0.000111535 -0.000016534 0.000029994 -0.000000173 -0.000011201 -0.000034143 0.000013777 0.000007843 -0.000005768 -0.000014106 158.09049999999996 AuxInfo=1/0/N:10,12,6,11,7,8,9,5,4,1,2,3/E:(5,6)(10,11)/CRV:7.3,12.1/rA:29OOO1NCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s4s5;s6;s4;s11;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247464 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:10,12,6,11,7,8,9,5,4,1,2,3/E:(5,6)(10,11)/CRV:7.3,12.1/rA:29OOO1NCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s4s5;s6;s4;s11;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20204.inp" -scrdir="/scratch/" chk=000247464-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 000247464 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000236 0.000083 0.096442 0.031919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.663874e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.3112946950 154 356 154 48 48 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 29 29 29 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 0 158.09049999999996 AuxInfo=1/0/N:10,12,6,11,7,8,9,5,4,1,2,3/E:(5,6)(10,11)/CRV:7.3,12.1/rA:29OOO1NCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s4s5;s6;s4;s11;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044193 0.000000 4.409592 2.686600 0.000000 2.786885 4.356039 2.326836 0.000000 2.543579 2.516751 2.480083 2.491941 0.000000 3.021398 2.979154 3.275880 3.243817 1.566899 0.000000 1.484508 3.831474 3.709548 2.872808 1.552727 2.584045 0.000000 3.869617 1.455035 2.802896 3.743822 1.565981 2.576260 2.511186 0.000000 3.130657 2.990419 1.284268 1.371528 1.557870 2.517007 2.576986 2.524847 0.000000 3.543927 3.660899 4.701275 4.635812 2.631019 1.545324 3.100474 3.172708 3.945520 0.000000 4.088571 5.377949 2.864157 1.474076 3.891648 4.556922 4.302377 4.981934 2.500666 6.015822 0.000000 4.608311 6.320990 3.879914 2.506729 4.796444 5.745156 4.837293 5.742460 3.528348 7.111705 1.543235 0.000000 4.049828 2.556092 3.033090 3.643320 2.164184 1.105192 3.509554 2.738674 2.709836 2.165090 4.760332 6.071512 0.000000 2.773704 3.949442 3.580937 2.943980 2.196860 1.108722 2.899400 3.527408 2.683225 2.188842 4.146279 5.404987 1.773711 0.000000 2.053038 4.177146 3.779196 2.936907 2.201534 3.540266 1.103001 2.814245 2.765047 4.159792 4.189456 4.388525 4.343748 3.841649 0.000000 2.128902 4.043234 4.556770 3.963044 2.194414 2.905322 1.107406 2.677130 3.528883 2.845538 5.404726 5.923890 3.851480 3.400484 1.792125 0.000000 4.136956 2.126753 2.929380 3.852350 2.193787 3.533165 2.719489 1.113214 2.753868 4.183156 4.959401 5.441190 3.749323 4.360660 2.562645 2.967072 0.000000 4.109135 2.054922 3.884795 4.613203 2.202272 2.841953 2.732435 1.104496 3.494514 2.853590 5.943872 6.681666 3.125272 3.876749 3.170345 2.428811 1.796137 0.000000 4.268436 3.234339 4.893769 5.240839 2.921901 2.201642 3.480373 2.875479 4.326481 1.103677 6.627394 7.670898 2.508372 3.112296 4.417751 3.032784 3.896922 2.275819 0.000000 4.312148 4.393484 5.381358 5.307080 3.570114 2.183047 4.108148 4.153339 4.699819 1.104874 6.593806 7.804557 2.499717 2.496534 5.190136 3.891739 5.207714 3.858044 1.778098 0.000000 3.055040 4.423724 5.284392 4.809853 2.941792 2.228822 2.817049 3.612812 4.334698 1.107799 6.241111 7.181205 3.115617 2.602670 3.881694 2.340448 4.460307 3.179662 1.786836 1.780192 0.000000 1.911049 4.846948 3.225061 1.033021 2.575347 3.221602 2.440394 3.999575 2.055967 4.403290 2.184418 2.910332 3.892399 2.779556 2.601118 3.500561 4.151779 4.685328 5.120651 5.078704 4.352862 0.000000 4.374791 6.104310 3.669234 2.110948 4.500362 4.849438 4.880492 5.751570 3.239386 6.273641 1.107472 2.187279 5.053609 4.206754 4.925635 5.958034 5.870457 6.654849 7.016113 6.699142 6.482822 2.525468 0.000000 4.864465 5.051507 2.379236 2.080415 4.090182 4.725725 4.821196 4.940901 2.547220 6.253579 1.102808 2.188755 4.679626 4.459191 4.724190 5.889760 4.919828 5.985072 6.753495 6.803305 6.649379 3.020988 1.788634 0.000000 0.989785 5.239182 4.862001 3.367800 2.825957 2.772290 2.035035 4.171303 3.609494 3.011875 4.673013 5.380083 3.848754 2.398050 2.877349 2.344865 4.654024 4.259527 3.882094 3.618087 2.420099 2.529403 4.797637 5.405450 0.000000 5.103719 1.005916 1.847638 3.855162 2.603795 3.169125 4.022492 1.963113 2.504767 4.193942 4.674364 5.646510 2.648967 3.946640 4.261215 4.480314 2.380103 2.859201 3.981304 4.877018 4.961338 4.524237 5.422268 4.211428 5.386975 0.000000 4.779435 5.955330 3.672221 2.787212 4.671343 5.849205 4.701884 5.352113 3.463198 7.176528 2.190307 1.103900 6.154420 5.713746 4.065990 5.737338 4.862415 6.301991 7.592932 7.976215 7.256840 3.273014 3.105304 2.525754 5.642842 5.300584 0.000000 4.230960 6.850231 4.606929 2.790095 5.001896 5.925637 4.713968 6.075855 3.980198 7.163509 2.202881 1.105576 6.428190 5.499378 4.242811 5.756762 5.786061 6.903857 7.795388 7.862438 7.066818 2.787224 2.561329 3.114373 5.021080 6.291816 1.790860 0.000000 5.657188 7.169162 4.598588 3.455158 5.806633 6.676074 5.931597 6.718110 4.443095 8.090774 2.186293 1.105312 6.908970 6.281257 5.489314 7.022830 6.408452 7.696412 8.664264 8.727123 8.206076 3.909334 2.514655 2.541767 6.387615 6.411095 1.790170 1.788312 0.000000 C8H17NO3 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 0 158.09049999999996 AuxInfo=1/0/N:10,12,6,11,7,8,9,5,4,1,2,3/E:(5,6)(10,11)/CRV:7.3,12.1/rA:29OOO1NCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s4s5;s6;s4;s11;s6;s6;s7;s7;s8;s8;s10;s10;s10;s4;s11;s11;s1;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2195325 0.6309750 0.4968093 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= 5671 NPrTT= 28269 LenC2= 5397 LenP2D= 18424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.80D-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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.424851153246 -594.391334235172 0.033516918074 -594.617901544264 -0.226567309091 -594.473080493492 0.144821050772 -594.702442649815 -0.229362156324 -594.730731495057 -0.028288845242 -594.731488973667 -0.000757478610 -594.731605776835 -0.000116803167 -594.731617097961 -0.000011321126 -594.731618183439 -0.000001085479 -594.731667825800 -0.000049642360 -594.731668098697 -0.000000272898 -594.731668074020 0.000000024678 -594.731668112661 -0.000000038642 -594.731668113634 -0.000000000972 -594.731668113847 -0.000000000214 -594.731668113850 -0.000000000003 -594.731668113848 0.000000000002 -594.731668114 18 5.918295951488e+02 -2.974539824018e+03 9.956672660603e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098402. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.65D-15 1.11D-09 XBig12= 1.24D+02 5.37D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.65D-15 1.11D-09 XBig12= 5.24D+01 1.99D+00. 87 vectors produced by pass 2 Test12= 5.65D-15 1.11D-09 XBig12= 6.22D-02 2.06D-02. 87 vectors produced by pass 3 Test12= 5.65D-15 1.11D-09 XBig12= 1.99D-05 3.29D-04. 42 vectors produced by pass 4 Test12= 5.65D-15 1.11D-09 XBig12= 1.25D-09 4.55D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.11D-09 XBig12= 8.00D-14 4.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 393 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.930 -2.617 101.953 -1.041 1.000 86.935 173.087 -14.675 191.694 -4.857 -0.261 137.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1261.300S 2018-01-26T03:38:59.000+01:00 -18.79153 -18.73862 -18.72916 -14.02282 -10.00232 -9.96527 -9.93948 -9.93399 -9.93146 -9.90682 -9.89691 -9.89273 -0.95648 -0.94702 -0.90152 -0.84250 -0.74989 -0.68976 -0.67341 -0.61500 -0.59789 -0.57506 -0.53273 -0.51891 -0.48889 -0.44463 -0.44174 -0.42749 -0.41621 -0.40433 -0.39173 -0.37814 -0.37086 -0.36513 -0.35993 -0.35486 -0.33459 -0.32906 -0.31941 -0.31355 -0.30787 -0.30368 -0.29411 -0.27337 -0.24547 -0.21859 -0.20545 -0.19684 -0.02833 0.00393 0.06750 0.07860 0.08639 0.09285 0.09668 0.10404 0.12064 0.12135 0.13297 0.13811 0.14336 0.14627 0.16049 0.16309 0.16450 0.17136 0.17642 0.18208 0.19223 0.19765 0.19827 0.20457 0.21447 0.21821 0.23076 0.24590 0.25746 0.26557 0.27530 0.28550 0.29489 0.30082 0.30445 0.31904 0.33260 0.36305 0.37219 0.38913 0.38987 0.40019 0.40493 0.42398 0.43312 0.44190 0.45735 0.47087 0.50143 0.51526 0.54805 0.55380 0.56755 0.61647 0.65310 0.66205 0.68265 0.69052 0.77839 0.79591 0.82299 0.83416 0.87866 0.88471 0.89436 0.90758 0.92259 0.92879 0.94415 0.95959 0.98100 1.00380 1.01622 1.03270 1.06606 1.06978 1.07349 1.08881 1.10327 1.11685 1.13904 1.14498 1.15021 1.17419 1.17885 1.23815 1.25802 1.29164 1.33015 1.37938 1.46704 1.65203 1.71247 1.71903 22.40777 22.52010 22.55194 22.58505 22.58932 22.62171 22.65832 22.67990 31.50342 41.46378 41.53665 41.56305 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 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.462787 -0.444825 -0.327367 -0.366890 0.152562 -0.411738 -0.464210 -0.391752 0.227065 -0.726463 -0.344752 -0.655649 0.259297 0.205134 0.242906 0.221640 0.191534 0.202124 0.250684 0.228975 0.199786 0.353296 0.213789 0.257070 0.358536 0.371075 0.232284 0.210750 0.217927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.104251 -0.073749 -0.327367 -0.013594 0.152562 0.052693 0.000336 0.001905 0.227065 -0.047017 0.126107 0.005312 0.00000 3.81087484e-01 -1.83405030e+00 -1.08128892e-01 1.22930476e+02 -2.61701732e+00 1.01952827e+02 -1.04090877e+00 9.99527890e-01 8.69354321e+01 -26.1543 -0.0012 -0.0005 -0.0004 8.8764 16.4919 23.0034 50.5057 60.8745 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 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|A|A|A 21.0350 50.1238 60.5687 88.3853 134.5818 157.1070 161.5896 186.3385 226.1418 241.4414 251.6025 292.5916 294.4265 322.5251 340.5329 376.6908 391.2572 398.4851 445.3026 583.3745 622.0318 703.9782 741.6426 752.9916 761.1841 793.9948 840.6622 865.5341 892.0823 928.0486 934.7492 991.8503 999.7251 1015.7192 1034.0607 1065.9175 1085.4869 1099.8109 1150.2047 1155.4519 1166.4096 1178.6240 1235.1643 1273.6747 1288.8823 1290.1962 1331.1989 1342.5912 1345.0487 1356.0552 1378.3494 1388.5337 1390.9211 1418.7171 1459.0574 1466.3487 1468.9238 1471.3678 1476.1558 1479.2423 1481.7066 1490.2731 1544.4748 1586.9665 2936.9290 2971.6938 2984.4337 2984.8978 2993.7748 2997.7883 3044.5716 3048.9955 3066.4102 3069.6453 3082.0728 3086.8389 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