Gaussian 09 GINC-KIMIK2065 CBGUSER 000234213 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,12,8,9,4,10,11,6,5,7,13,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:32OO1NCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s5;s7s8;s7s9;s3;s1s2s6;s12;s1;s4;s4;s6;s6;s8;s9;s10;s11;s3;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14880.inp" -scrdir="/scratch/" chk=000234213.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234213 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 16 16 14 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 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 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 14 15 15 15 13 15 13 7 12 24 5 6 16 17 8 9 13 18 19 10 11 10 20 11 21 22 23 14 25 26 27 28 29 30 31 32 1.3815 1.4514 1.2076 1.4152 1.4921 1.0205 1.5026 1.535 1.1123 1.1096 1.4018 1.4045 1.5009 1.1133 1.1121 1.4114 1.4165 1.394 1.09 1.3907 1.0902 1.0854 1.0863 1.5259 1.114 1.1157 1.0985 1.0962 1.0973 1.0953 1.0947 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 13 7 7 12 5 5 5 6 6 16 4 4 8 4 4 4 13 13 18 3 3 10 5 5 10 5 5 11 7 7 8 7 7 9 3 3 3 14 14 25 1 1 2 12 12 12 27 27 28 1 1 1 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 12 24 24 6 16 17 16 17 17 8 9 9 13 18 19 18 19 19 10 11 11 10 20 20 11 21 21 8 22 22 9 23 23 14 25 26 25 26 26 2 6 6 27 28 29 28 29 29 30 31 32 31 32 32 117.0138 118.9899 114.9206 113.3712 110.5241 110.8687 110.6747 109.6962 110.0278 104.9108 120.5326 120.3748 119.0915 111.0374 110.315 110.7098 108.8108 110.8395 104.945 122.0094 118.4572 119.3706 120.9974 119.7736 119.229 120.8165 119.7354 119.4477 119.7874 120.7444 119.4606 119.934 120.2637 119.7987 110.456 111.6315 107.4377 110.1009 110.0631 107.0551 121.5552 108.2189 130.2243 111.6732 112.351 110.7172 107.6277 107.0227 107.1831 110.3181 102.8552 108.7193 111.9815 110.708 111.9524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 15 15 13 13 13 12 12 24 24 7 7 7 24 24 24 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 8 8 4 4 18 18 19 19 3 3 11 11 3 3 10 10 5 5 20 20 5 5 21 21 3 3 3 25 25 25 26 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 15 15 15 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 2 6 30 31 32 10 11 10 11 14 25 26 14 25 26 8 9 8 9 8 9 13 18 19 13 18 19 13 18 19 10 20 10 20 11 21 11 21 1 2 1 2 1 2 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 27 28 29 27 28 29 27 28 29 1.617 -177.9666 -46.569 -166.1664 75.0048 -25.7865 158.8829 -165.0314 19.638 -162.7275 -39.8725 77.21 -22.8904 99.9647 -142.9528 -87.7235 91.8894 150.4152 -29.9718 34.4261 -145.961 -173.7034 -52.9881 62.7307 -51.1542 69.5611 -174.7201 63.768 -175.5167 -59.7978 179.8622 -0.1314 0.2444 -179.7493 179.9655 0.221 -0.416 179.8395 -146.0665 34.3983 92.3342 -87.2011 -22.5749 157.8899 -174.9336 4.0534 0.3556 179.3426 174.9317 -4.3771 -0.5252 -179.8339 -0.2196 -179.2197 179.7741 0.774 0.5597 179.8717 -179.6952 -0.3832 -55.8106 65.2364 -174.9609 -179.5539 -58.5069 61.2958 62.6614 -176.2916 -56.4888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6584 LenP2D= 21505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.57D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00301 0.00375 0.00545 0.00709 0.00737 0.00982 0.01265 0.01505 0.01864 0.01938 0.01944 0.02020 0.02056 0.02086 0.02104 0.02117 0.02137 0.03829 0.04165 0.04238 0.04734 0.05424 0.05491 0.05556 0.05578 0.05627 0.09025 0.09155 0.09541 0.10171 0.10610 0.12357 0.12780 0.13165 0.15714 0.15978 0.15997 0.15999 0.16000 0.16002 0.16006 0.16024 0.16038 0.16129 0.16332 0.21902 0.21968 0.21997 0.22102 0.22219 0.22978 0.23477 0.24581 0.24988 0.25134 0.25315 0.27359 0.29290 0.29665 0.31941 0.32124 0.32225 0.32252 0.32291 0.32369 0.32601 0.32856 0.32960 0.33850 0.34012 0.34131 0.34269 0.34297 0.34558 0.34799 0.34921 0.35297 0.35586 0.38923 0.40656 0.41345 0.42464 0.44243 0.44429 0.45093 0.45732 0.48416 0.50761 0.90931 RFO step: Lambda=-2.06444548D-07. 1 2 3 0.00092640 0.00000131 0.00000000 0.00000152 0.00000135 0.00000135 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 R29 R30 R31 R32 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 A51 A52 A53 A54 A55 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 D68 D69 2.64927 2.80322 2.36714 2.63841 2.76787 1.92611 2.87410 2.93609 2.08847 2.09111 2.67684 2.68504 2.86962 2.09502 2.08506 2.69596 2.69913 2.66631 2.07505 2.65761 2.07467 2.06818 2.07493 2.90645 2.10102 2.10113 2.08981 2.08977 2.08539 2.08454 2.07687 2.08474 2.01660 2.16683 2.06206 2.05428 1.95390 1.93630 1.92570 1.88839 1.89635 1.86016 2.12100 2.11409 2.04769 1.96356 1.90461 1.94669 1.87868 1.90969 1.85624 2.12656 2.09672 2.05989 2.12959 2.08029 2.07328 2.12294 2.08246 2.07774 2.09922 2.09856 2.08539 2.10703 2.08349 2.09264 1.93076 1.92416 1.92380 1.91076 1.91169 1.86139 2.13823 1.93507 2.20981 1.93841 1.93774 1.92771 1.89265 1.88274 1.88267 1.92506 1.82939 1.92575 1.94051 1.90233 1.94026 0.02576 -3.10297 -1.05580 3.13719 1.04693 0.00377 3.13975 -3.13440 0.00158 -3.13687 -1.02090 1.02942 0.00131 2.11728 -2.11558 -1.55943 1.55060 2.61227 -0.56089 0.55484 -2.61832 -3.04423 -0.96036 1.08536 -0.90523 1.17864 -3.05883 1.10782 -3.09150 -1.04577 3.10941 -0.03939 -0.00177 3.13262 -3.10969 0.04207 0.00162 -3.12980 -2.62484 0.53026 1.55945 -1.56864 -0.45074 2.70436 3.13813 0.00347 0.00203 -3.13263 -3.13837 -0.00430 -0.00218 3.13190 -0.00006 3.13465 -3.13447 0.00024 0.00035 -3.13369 3.13179 -0.00224 -1.05283 1.05451 -3.14101 3.10647 -1.06937 1.01829 1.07121 -3.10463 -1.01697 -0.00014 0.00008 0.00026 -0.00007 -0.00004 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00005 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00025 0.00038 0.00000 -0.00010 0.00003 -0.00007 0.00013 -0.00006 -0.00004 0.00002 0.00001 -0.00009 -0.00002 -0.00002 -0.00001 -0.00005 -0.00006 0.00002 -0.00003 0.00001 0.00003 0.00002 0.00012 0.00005 -0.00008 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 0.00000 -0.00007 -0.00003 -0.00004 0.00002 -0.00015 0.00007 0.00006 -0.00016 -0.00006 0.00025 0.00002 0.00005 -0.00007 -0.00013 -0.00007 0.00007 -0.00006 0.00003 0.00018 0.00007 -0.00002 -0.00005 0.00004 0.00003 -0.00007 0.00002 0.00005 -0.00007 0.00003 0.00006 -0.00008 0.00004 0.00001 -0.00006 0.00000 0.00012 -0.00010 0.00018 -0.00019 -0.00002 -0.00008 0.00018 -0.00011 -0.00028 0.00005 -0.00001 0.00000 0.00012 0.00014 -0.00008 -0.00007 -0.00023 0.00026 0.00007 0.00004 -0.00021 -0.00006 0.00242 0.00219 0.00230 -0.00227 -0.00231 0.00174 0.00170 -0.00019 0.00012 0.00010 -0.00419 -0.00388 -0.00389 0.00026 0.00002 0.00052 0.00028 0.00012 -0.00011 -0.00036 -0.00056 -0.00035 -0.00047 -0.00068 -0.00047 -0.00029 -0.00050 -0.00029 -0.00027 -0.00031 -0.00004 -0.00008 0.00030 0.00028 0.00007 0.00006 -0.00035 -0.00019 -0.00014 0.00002 -0.00033 -0.00017 0.00017 -0.00021 0.00021 -0.00017 -0.00014 -0.00003 -0.00018 -0.00006 -0.00010 0.00027 -0.00006 0.00031 0.00004 -0.00008 0.00005 -0.00006 0.00091 0.00075 0.00094 0.00064 0.00048 0.00067 0.00066 0.00050 0.00070 -0.00028 0.00015 0.00010 -0.00018 -0.00006 -0.00009 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00004 0.00008 0.00005 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00028 -0.00017 0.00003 0.00014 -0.00010 0.00010 0.00004 0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00015 0.00011 0.00004 -0.00009 -0.00010 0.00012 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00020 -0.00006 -0.00012 0.00001 -0.00001 0.00008 -0.00006 -0.00005 0.00012 -0.00008 0.00006 -0.00003 -0.00001 -0.00003 -0.00029 0.00004 0.00008 0.00008 0.00011 0.00021 -0.00004 -0.00014 -0.00005 -0.00003 0.00008 0.00057 -0.00047 0.00001 0.00051 0.00042 0.00056 0.00107 0.00098 0.00111 -0.00040 -0.00040 -0.00044 -0.00044 -0.00048 -0.00048 -0.00033 -0.00014 -0.00033 -0.00025 -0.00006 -0.00025 -0.00030 -0.00010 -0.00030 0.00011 -0.00009 0.00011 -0.00009 -0.00033 0.00017 -0.00033 0.00016 -0.00107 -0.00134 -0.00121 -0.00148 -0.00118 -0.00145 0.00022 0.00063 -0.00026 0.00016 -0.00043 -0.00054 0.00004 -0.00007 0.00019 -0.00023 0.00038 -0.00003 0.00026 0.00037 -0.00023 -0.00012 0.00008 0.00020 0.00021 0.00014 0.00025 0.00026 0.00023 0.00035 0.00035 -0.00034 0.00040 0.00048 -0.00018 -0.00017 -0.00006 -0.00010 0.00019 -0.00005 -0.00006 0.00003 0.00002 -0.00011 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00012 0.00008 -0.00006 0.00002 0.00000 -0.00005 -0.00004 -0.00004 0.00000 -0.00036 -0.00019 0.00000 0.00018 -0.00025 0.00017 0.00010 -0.00013 -0.00009 0.00021 0.00002 0.00006 -0.00008 -0.00006 -0.00006 -0.00008 0.00005 0.00007 0.00008 -0.00003 0.00010 -0.00007 0.00006 0.00001 -0.00006 0.00003 0.00005 -0.00008 0.00002 0.00004 -0.00006 0.00004 0.00003 -0.00007 -0.00003 0.00012 0.00010 0.00013 -0.00031 -0.00001 -0.00009 0.00026 -0.00017 -0.00033 0.00016 -0.00010 0.00005 0.00009 0.00013 -0.00011 -0.00036 -0.00019 0.00034 0.00015 0.00015 0.00000 -0.00010 0.00228 0.00214 0.00227 -0.00219 -0.00175 0.00126 0.00171 0.00032 0.00054 0.00066 -0.00312 -0.00290 -0.00278 -0.00014 -0.00038 0.00008 -0.00016 -0.00035 -0.00059 -0.00069 -0.00070 -0.00068 -0.00073 -0.00074 -0.00072 -0.00059 -0.00060 -0.00058 -0.00016 -0.00040 0.00007 -0.00017 -0.00003 0.00045 -0.00026 0.00022 -0.00143 -0.00153 -0.00135 -0.00146 -0.00151 -0.00162 0.00038 0.00043 -0.00005 -0.00001 -0.00057 -0.00056 -0.00014 -0.00013 0.00009 0.00005 0.00033 0.00029 0.00030 0.00030 -0.00018 -0.00018 0.00099 0.00095 0.00115 0.00078 0.00073 0.00094 0.00089 0.00085 0.00105 2.64893 2.80362 2.36761 2.63823 2.76770 1.92605 2.87400 2.93628 2.08842 2.09106 2.67686 2.68506 2.86951 2.09502 2.08506 2.69599 2.69915 2.66630 2.07507 2.65760 2.07469 2.06819 2.07496 2.90657 2.10110 2.10107 2.08983 2.08977 2.08534 2.08450 2.07683 2.08473 2.01624 2.16665 2.06206 2.05446 1.95365 1.93647 1.92580 1.88826 1.89626 1.86037 2.12101 2.11414 2.04762 1.96351 1.90455 1.94661 1.87873 1.90977 1.85633 2.12653 2.09682 2.05982 2.12965 2.08029 2.07322 2.12297 2.08251 2.07766 2.09924 2.09860 2.08533 2.10707 2.08352 2.09257 1.93073 1.92428 1.92390 1.91088 1.91138 1.86138 2.13814 1.93533 2.20963 1.93808 1.93790 1.92762 1.89271 1.88283 1.88280 1.92494 1.82903 1.92556 1.94085 1.90248 1.94041 0.02576 -3.10307 -1.05353 3.13933 1.04920 0.00158 3.13800 -3.13314 0.00329 -3.13655 -1.02036 1.03008 -0.00181 2.11438 -2.11837 -1.55957 1.55023 2.61234 -0.56105 0.55448 -2.61891 -3.04492 -0.96106 1.08468 -0.90596 1.17790 -3.05954 1.10723 -3.09210 -1.04636 3.10925 -0.03979 -0.00170 3.13244 -3.10972 0.04252 0.00136 -3.12958 -2.62626 0.52874 1.55809 -1.57009 -0.45226 2.70274 3.13851 0.00389 0.00198 -3.13264 -3.13894 -0.00486 -0.00231 3.13176 0.00003 3.13470 -3.13414 0.00053 0.00065 -3.13339 3.13162 -0.00242 -1.05184 1.05546 -3.13986 3.10724 -1.06864 1.01922 1.07210 -3.10378 -1.01592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000029 0.005399 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892182e-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 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 14 14 14 15 15 15 13 15 13 7 12 24 5 6 16 17 8 9 13 18 19 10 11 10 20 11 21 22 23 14 25 26 27 28 29 30 31 32 1.4019 1.4834 1.2526 1.3962 1.4647 1.0193 1.5209 1.5537 1.1052 1.1066 1.4165 1.4209 1.5185 1.1086 1.1034 1.4266 1.4283 1.411 1.0981 1.4063 1.0979 1.0944 1.098 1.538 1.1118 1.1119 1.1059 1.1059 1.1035 1.1031 1.099 1.1032 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 13 7 7 12 5 5 5 6 6 16 4 4 8 4 4 4 13 13 18 3 3 10 5 5 10 5 5 11 7 7 8 7 7 9 3 3 3 14 14 25 1 1 2 12 12 12 27 27 28 1 1 1 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 12 24 24 6 16 17 16 17 17 8 9 9 13 18 19 18 19 19 10 11 11 10 20 20 11 21 21 8 22 22 9 23 23 14 25 26 25 26 26 2 6 6 27 28 29 28 29 29 30 31 32 31 32 32 115.5427 124.1505 118.1474 117.7018 111.9502 110.9418 110.3343 108.1966 108.653 106.5792 121.5242 121.1282 117.3241 112.5039 109.1261 111.5369 107.6404 109.4174 106.3549 121.8429 120.1331 118.0232 122.0168 119.1917 118.7903 121.6355 119.3163 119.0457 120.2765 120.2385 119.4838 120.7237 119.3752 119.8996 110.6242 110.2465 110.2255 109.4782 109.5315 106.65 122.5114 110.8713 126.6126 111.0628 111.024 110.4498 108.4411 107.8731 107.8691 110.2977 104.8164 110.3373 111.183 108.9953 111.1687 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D68 15 15 13 13 13 12 12 24 24 7 7 7 24 24 24 6 6 16 16 17 17 5 5 5 16 16 16 17 17 17 4 4 9 9 4 4 8 8 4 4 18 18 19 19 3 3 11 11 3 3 10 10 5 5 20 20 5 5 21 21 3 3 3 25 25 25 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 15 15 15 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 2 6 30 31 32 10 11 10 11 14 25 26 14 25 26 8 9 8 9 8 9 13 18 19 13 18 19 13 18 19 10 20 10 20 11 21 11 21 1 2 1 2 1 2 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 27 28 29 27 28 29 27 28 1.4761 -177.7871 -60.4931 179.7475 59.9847 0.2158 179.8943 -179.5879 0.0907 -179.7294 -58.4933 58.9815 0.075 121.3111 -121.2141 -89.3486 88.8431 149.6718 -32.1365 31.7897 -150.0186 -174.4216 -55.0247 62.1865 -51.8659 67.531 -175.2578 63.4734 -177.1296 -59.9185 178.1563 -2.2567 -0.1014 179.4857 -178.172 2.4107 0.0929 -179.3243 -150.3921 30.3819 89.3498 -89.8762 -25.8258 154.9483 179.8014 0.1988 0.1163 -179.4863 -179.8154 -0.2462 -0.1247 179.4445 -0.0032 179.6024 -179.5918 0.0138 0.0198 -179.5471 179.4386 -0.1283 -60.3227 60.4192 -179.9668 177.9876 -61.2705 58.3435 61.3759 -177.8821 -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|-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 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,15,12,8,9,4,10,11,6,5,7,13,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:32OO1NCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s5;s7s8;s7s9;s3;s1s2s6;s12;s1;s4;s4;s6;s6;s8;s9;s10;s11;s3;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261210 0.000000 8.622782 8.541372 0.000000 3.614363 2.956629 5.731417 0.000000 4.787437 4.391956 4.229350 1.502576 0.000000 2.336155 2.460065 6.405797 1.535012 2.496258 0.000000 7.315438 7.156664 1.415201 4.319739 2.817170 5.063178 0.000000 5.385320 5.398103 3.733806 2.522517 1.401842 3.311392 2.426904 0.000000 5.675116 5.047754 3.707168 2.522797 1.404481 3.349231 2.430348 2.419146 0.000000 6.645745 6.707286 2.472272 3.808945 2.433338 4.538845 1.411353 1.393987 2.802803 0.000000 6.882708 6.422766 2.433030 3.805149 2.430633 4.564204 1.416486 2.798705 1.390733 2.441178 0.000000 9.501402 9.538618 1.492076 6.634314 5.162502 7.365362 2.505169 4.328370 4.921617 2.941830 3.768454 0.000000 1.381495 1.207636 7.875912 2.502577 3.824171 1.500861 6.514564 4.674810 4.621684 5.971177 5.926519 8.832276 0.000000 10.946717 10.926739 2.479101 8.041061 6.550353 8.779654 3.782449 5.819218 6.119689 4.440881 4.833090 1.525872 10.251426 0.000000 1.451384 2.685903 10.056480 4.845215 6.135089 3.699820 8.735348 6.772713 6.989406 8.064086 8.246359 10.938802 2.415880 12.387584 0.000000 4.009028 2.684441 6.218322 1.112286 2.164633 2.178147 4.830183 3.396766 2.678308 4.561909 4.045985 7.218945 2.686016 8.543844 5.049659 0.000000 3.753491 3.159545 6.228015 1.109557 2.160115 2.180362 4.825834 2.694730 3.378455 4.059885 4.542665 6.930345 2.789113 8.382153 4.869996 1.761654 0.000000 2.863125 2.972214 6.168207 2.186879 2.701079 1.113338 4.912619 3.652447 3.108940 4.661303 4.243028 7.280361 2.137684 8.609281 4.168962 2.587793 3.105493 0.000000 2.388515 3.296843 6.317449 2.190996 2.783609 1.112120 5.040345 3.124190 3.818209 4.302570 4.832831 7.132553 2.162635 8.587813 3.831521 3.106909 2.531013 1.764924 0.000000 5.107958 5.354503 4.615053 2.728746 2.161181 3.371234 3.411492 1.089974 3.408705 2.148279 3.888678 4.973104 4.575063 6.494904 6.441744 3.728596 2.509467 3.970639 2.950569 0.000000 5.638490 4.704445 4.577906 2.727519 2.163352 3.436208 3.416788 3.408260 1.090225 3.893027 2.147919 5.875749 4.476484 6.970988 6.840709 2.472219 3.699337 3.035386 4.157903 4.311206 0.000000 7.264638 7.522517 2.730508 4.668792 3.410217 5.320883 2.176321 2.147027 3.888078 1.085439 3.431879 2.634770 6.725043 4.150499 8.673227 5.499697 4.751180 5.521199 4.908246 2.460109 4.978285 0.000000 7.656958 7.077187 2.657272 4.670345 3.411819 5.368595 2.176576 3.884983 2.148433 3.428752 1.086307 4.089081 6.664364 4.855790 8.983260 4.735222 5.478816 4.895551 5.727023 4.974954 2.466581 4.337248 0.000000 9.208399 8.954959 1.020453 6.224497 4.745104 6.941309 2.064251 4.487343 3.950041 3.339720 2.566614 2.115562 8.376907 2.521809 10.621326 6.559440 6.801887 6.607354 6.981060 5.444882 4.645447 3.709906 2.363325 0.000000 9.475958 9.395386 2.166263 6.442333 5.037525 7.344895 2.708876 4.123057 4.959509 2.839214 3.965782 1.113982 8.755286 2.176601 10.883724 7.006772 6.584182 7.411716 7.137516 4.661346 5.939367 2.446037 4.418258 2.758655 0.000000 9.291893 9.591242 2.113919 6.742294 5.323115 7.297956 2.897151 4.316161 5.283637 2.957849 4.258585 1.115654 8.774288 2.177376 10.733541 7.464934 6.998853 7.238641 6.903722 4.801145 6.294273 2.367270 4.713686 2.929196 1.792947 0.000000 11.157781 11.233003 2.722137 8.432398 6.932708 9.023533 4.125723 6.282113 6.396763 4.912204 5.061947 2.184768 10.513877 1.098549 12.605654 8.940204 8.880530 8.731641 8.817472 7.005952 7.189999 4.689517 4.953801 2.629928 3.103072 2.552215 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0.000000 9.761295 9.678355 2.123331 6.727862 5.290345 7.574215 2.845566 4.290450 5.212424 2.942530 4.185067 1.111810 9.026285 2.177622 11.201943 7.343385 6.887700 7.631174 7.326407 4.789637 6.213614 2.414948 4.638316 2.877223 0.000000 9.265613 9.550981 2.123114 6.725269 5.297914 7.221553 2.848347 4.300135 5.217426 2.951364 4.187627 1.111871 8.722431 2.178357 10.743245 7.467138 7.020465 7.144911 6.819043 4.803732 6.220793 2.431316 4.641236 2.876562 1.783473 0.000000 11.114926 11.211784 2.748204 8.435891 6.930196 8.957248 4.090063 6.278963 6.354512 4.913125 5.012922 2.193413 10.472023 1.105882 12.590165 8.969230 8.924186 8.640719 8.734980 7.014439 7.135076 4.725976 4.892553 2.564387 3.105537 2.539709 0.000000 11.532841 11.320263 2.748360 8.437063 6.923556 9.244739 4.087650 6.271204 6.349976 4.906768 5.010628 2.192907 10.727017 1.105860 12.985086 8.865090 8.818382 9.048659 9.137904 7.003418 7.128555 4.716250 4.890108 2.565979 2.537589 3.105702 1.794327 0.000000 11.712686 11.820491 3.425540 8.924324 7.436442 9.577844 4.677319 6.520719 7.124290 5.113446 5.873194 2.183880 11.081714 1.103538 13.188046 9.536500 9.209322 9.455123 9.264912 7.057372 8.033493 4.589225 5.979791 3.623314 2.508805 2.509175 1.786019 1.785956 0.000000 2.133674 2.708718 10.595491 5.046709 6.467703 4.144513 9.231359 7.131318 7.403919 8.492362 8.719571 11.395790 2.735854 12.860025 1.103091 5.147397 4.862187 4.773226 4.333417 6.744211 7.251922 9.101404 9.491004 11.158121 11.404465 11.093494 13.025782 13.292086 13.512870 0.000000 2.059651 3.795555 10.784077 5.750601 6.971373 4.463943 9.493689 7.544191 7.832932 8.790187 9.036816 11.537835 3.320942 12.953582 1.099031 6.033604 5.760836 4.844795 4.380287 7.192374 7.726596 9.353087 9.776587 11.332834 11.683871 11.096971 12.994110 13.500687 13.580446 1.816818 0.000000 2.134251 2.720397 10.574223 5.269984 6.595072 4.119202 9.246596 7.471107 7.243215 8.743630 8.542609 11.516492 2.732823 12.895451 1.103196 5.226564 5.459562 4.328863 4.485366 7.321684 6.901291 9.477357 9.159527 11.004700 11.683814 11.230541 12.921655 13.318953 13.635941 1.796120 1.816748 0.000000 2.2248770 0.1661738 0.1614918 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= 175 176 176 176 176 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6539 LenP2D= 21314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.473955312270 -671.509030354566 -0.035075042297 -671.693069803133 -0.184039448567 -670.988808136287 0.704261666847 -671.718415117749 -0.729606981462 -671.791580580168 -0.073165462420 -671.793208695479 -0.001628115310 -671.793280869998 -0.000072174519 -671.793292403984 -0.000011533986 -671.793431457554 -0.000139053570 -671.793431206560 0.000000250994 -671.793431623800 -0.000000417240 -671.793431643900 -0.000000020100 -671.793431651757 -0.000000007857 -671.793431652300 -0.000000000543 -671.793431652368 -0.000000000068 -671.793431652385 -0.000000000017 -671.793431652 17 6.690537942796e+02 -3.405355326128e+03 1.144943997350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12956086e-01 -4.65219859e-01 -1.28806963e-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 30 31 32 8 8 7 6 6 6 6 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 0.007227067 -0.017802158 -0.006320499 -0.022845180 0.060005935 0.025855575 0.003525691 -0.004506158 0.018579584 -0.002232222 0.009270743 0.006760590 -0.008406050 0.002391408 0.007396080 0.007887408 -0.002495408 -0.002898232 0.014293573 0.001349040 -0.014116833 -0.002667894 -0.001974208 0.002258198 -0.002446125 0.004639549 -0.001714249 0.006526633 -0.003927614 0.000484103 0.002185157 -0.001335636 -0.000866707 -0.008523264 -0.003658367 -0.009014675 0.021649551 -0.049394355 -0.023830553 0.003516249 -0.003474501 -0.001755294 -0.003685812 -0.005547473 -0.000038680 0.000166663 -0.003679242 -0.002648294 -0.000452503 -0.001850801 -0.002475660 -0.000926179 0.001647024 0.003603758 -0.004116303 0.005299810 0.000965288 -0.002599553 -0.002844066 0.003177713 -0.002714091 0.003934617 -0.000526975 0.003782436 -0.004441044 0.001434354 0.004757516 0.004381774 -0.004004868 0.000475576 0.002888200 -0.002535305 -0.000862772 0.001131980 -0.001153002 0.003026677 0.003243125 0.002719212 -0.000988246 -0.000799143 -0.004804656 0.000099746 0.006564036 0.002601620 0.002316669 -0.003102771 0.002917573 -0.004278863 0.002203478 0.003287706 -0.006959540 -0.001311572 -0.000450017 -0.006732015 0.003193798 -0.002886854 0.060005935 0.010548694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.804451747721 -671.804487612366 -0.000035864645 -671.804486983192 0.000000629174 -671.804487792345 -0.000000809152 -671.804487814985 -0.000000022641 -671.804487821218 -0.000000006233 -671.804487821791 -0.000000000574 -671.804487821823 -0.000000000031 -671.804487821810 0.000000000013 -671.804487822 9 6.684221192579e+02 -3.382516448079e+03 1.133956554379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801861 -18.754864 -14.004841 -10.021646 -9.945985 -9.938191 -9.935079 -9.906491 -9.899812 -9.893527 -9.893065 -9.892791 -9.892305 -9.891527 -9.889015 -1.001059 -0.923454 -0.849278 -0.760845 -0.718775 -0.692682 -0.663981 -0.661179 -0.632307 -0.581977 -0.571658 -0.534180 -0.516258 -0.494481 -0.472334 -0.444441 -0.437890 -0.424575 -0.416998 -0.408897 -0.402448 -0.395518 -0.380090 -0.373429 -0.365025 -0.362117 -0.345835 -0.341785 -0.337222 -0.330436 -0.325949 -0.305249 -0.303580 -0.299608 -0.292155 -0.281211 -0.252529 -0.244673 -0.221822 -0.213436 -0.157162 -0.040609 -0.025266 -0.007091 0.048710 0.066018 0.083026 0.091936 0.096820 0.102519 0.109065 0.116225 0.125498 0.129694 0.145305 0.148511 0.156488 0.161120 0.161725 0.166674 0.170657 0.173643 0.182100 0.186683 0.189588 0.193262 0.197602 0.206559 0.225693 0.228982 0.231918 0.241173 0.255365 0.264159 0.265582 0.274861 0.282387 0.284374 0.287534 0.303706 0.305860 0.311092 0.320605 0.327357 0.334976 0.346181 0.348362 0.362192 0.371422 0.382914 0.390793 0.398835 0.408787 0.414748 0.420834 0.430829 0.442449 0.453726 0.457038 0.464588 0.471299 0.484819 0.506299 0.529185 0.535573 0.551375 0.560547 0.571236 0.620734 0.635771 0.642544 0.663480 0.669387 0.681839 0.716012 0.748939 0.758307 0.767033 0.783853 0.822478 0.837792 0.847894 0.864001 0.869343 0.889486 0.911221 0.933117 0.953207 0.954909 0.988893 0.992218 1.010667 1.043589 1.050245 1.056144 1.060091 1.066281 1.076448 1.080618 1.093548 1.112382 1.114095 1.142755 1.191019 1.229326 1.263843 1.291311 1.306104 1.368247 1.416566 1.492885 1.517294 1.644571 1.707661 22.313219 22.414592 22.506213 22.524234 22.559729 22.590279 22.620323 22.624421 22.662005 22.686457 22.731132 22.798990 31.546853 41.501832 41.545396 29.116174 29.117151 22.046374 15.957592 15.958618 15.957321 15.959798 15.955835 15.956890 15.957237 15.955145 15.955069 15.955246 15.955044 15.954892 2.490793 2.825147 1.822531 1.493036 1.472213 1.514824 1.588356 1.591670 1.650332 1.497080 1.434976 1.476263 1.524665 1.765905 1.230045 1.342729 1.251095 1.277604 0.926829 1.558394 1.399381 1.565589 1.361966 1.293103 1.439830 1.192742 1.268240 1.293243 1.167383 1.260395 1.367452 1.234806 1.742115 1.324754 1.824344 1.327370 2.300750 1.305617 2.402037 1.127647 1.519426 2.213023 1.394228 1.597983 1.979647 1.244311 1.045456 1.157835 1.254437 1.111461 1.516628 1.121586 1.164267 1.141710 1.310267 1.475002 1.273706 1.441002 1.268746 1.152984 1.241335 1.125472 1.356159 1.362407 1.237450 1.250178 1.685455 1.404694 1.366757 1.254205 1.224334 1.599697 1.394693 1.328508 1.407350 1.142590 1.504405 1.411360 1.396029 1.846098 1.787875 1.882161 1.624309 1.432584 1.676433 1.432698 1.781153 1.558587 2.070346 1.668730 1.745903 1.971087 1.877201 2.104726 1.830004 2.015959 2.030889 2.132407 2.164256 1.659112 2.329701 2.143290 2.648500 2.259112 2.416971 1.922242 1.917388 2.430681 2.381950 2.168278 3.316354 2.376931 2.078702 2.320836 2.295322 2.382148 2.505968 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85925 0.95530 0.88846 1.00147 1.16382 1.24179 0.19813 0.36780 0.45901 1.13254 0.85916 0.97683 0.85438 1.26258 1.08836 1.02539 0.39366 0.29039 0.36110 1.15905 0.83127 0.80930 0.73391 0.95842 1.03761 1.13387 0.13160 0.24663 0.37955 1.17425 0.81420 0.72039 0.69835 0.86466 0.92396 0.88783 0.09058 0.22508 0.17315 1.17435 0.81405 0.74964 0.39576 0.88890 0.87122 0.83350 -0.14319 -0.12935 0.04024 1.17426 0.81414 0.72879 0.64660 0.83713 0.93629 0.90683 0.07753 0.20610 0.16797 1.17442 0.81412 0.76768 0.30779 0.83192 0.89593 0.83813 -0.06839 -0.06938 0.05627 1.17440 0.81400 0.74991 0.56527 0.91307 0.87139 0.82290 0.10424 0.17007 0.23156 1.17440 0.81404 0.75155 0.54960 0.91305 0.87836 0.81685 0.09956 0.19283 0.20673 1.17431 0.81413 0.74385 0.53384 0.91448 0.88080 0.84161 0.07301 0.18685 0.21586 1.17432 0.81414 0.74354 0.53879 0.91271 0.87255 0.84670 0.14109 0.15052 0.23191 1.17431 0.81436 0.73203 0.61195 0.84838 0.86058 0.92461 0.05543 0.12627 0.16852 1.17471 0.81395 0.81002 0.25567 0.90723 0.78540 0.72446 0.04098 0.07572 0.15904 1.17423 0.81435 0.72243 0.70349 0.87107 0.92442 0.91713 0.14194 0.24014 0.21722 1.17437 0.81434 0.75137 0.67121 0.67212 0.97960 0.97753 0.06142 0.20135 0.20318 0.51070 0.25204 0.51329 0.27106 0.50566 0.24339 0.50869 0.23632 0.51695 0.25840 0.51664 0.25448 0.51822 0.24764 0.51593 0.27423 0.49942 0.20780 0.51389 0.27315 0.51390 0.27322 0.50944 0.26914 0.50941 0.26875 0.50937 0.26196 0.50995 0.24881 0.51325 0.25458 0.51003 0.25024 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 30 31 32 O O N C C C C 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 -0.267473 -0.244395 -0.421232 -0.572438 0.504890 -0.495651 0.451509 -0.416808 -0.396954 -0.378735 -0.426260 -0.316446 0.252810 -0.726410 -0.506484 0.237269 0.215653 0.250951 0.254989 0.224655 0.228882 0.234140 0.209843 0.292774 0.212964 0.212876 0.221421 0.221841 0.228671 0.241242 0.232175 0.239730 0.00000 1.04942489e+00 -6.37180945e-01 -4.72273715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6674 -1.6196 -1.2004 3.3435 -64.4712 -90.5228 -90.0809 7.3366 0.5289 -6.5939 17.2204 -8.8312 -8.3892 7.3366 0.5289 -6.5939 5.3267 2.6910 7.1999 14.0834 -59.1235 -34.1765 -8.7732 1.1476 -1.5713 -4.0489 -6409.1618 -517.2263 -302.1827 318.8865 69.0778 47.0759 -1.3880 -38.7219 5.3583 -1387.3993 -1322.2949 -131.1678 -55.6696 -8.2755 14.8898 0 -671.8044878 6.223E-9 5.57E-5 12.8029625,-6.5657649,-6.2371976,5.4545706,0.3931922,-4.9024202 C01 [X(C12H17N1O2)] 1.0494249 -0.6371809 -0.4722737 @ 0.000158457 0.000065149 0.000004611 -0.000113798 0.000204638 0.000122291 -0.000000909 0.000000387 -0.000019607 0.000043436 0.000039249 0.000054750 -0.000039996 0.000000184 0.000008760 -0.000039146 0.000003260 -0.000018901 0.000089851 0.000005933 0.000008799 0.000007974 -0.000003015 -0.000014876 0.000002968 -0.000023736 -0.000020136 -0.000003075 -0.000013586 -0.000008556 -0.000019489 0.000001934 0.000007441 -0.000089860 0.000012676 -0.000007279 0.000055873 -0.000329423 -0.000162512 0.000046427 0.000012204 0.000006213 -0.000147511 0.000034797 0.000031735 -0.000004006 -0.000010342 -0.000005078 -0.000003070 -0.000012028 -0.000013192 -0.000001854 -0.000003087 0.000000242 0.000012031 -0.000002661 0.000011885 0.000003140 -0.000003430 0.000007724 0.000003366 0.000013000 0.000007372 0.000000153 -0.000004769 0.000000577 -0.000001432 0.000013402 0.000006507 -0.000019812 -0.000008768 0.000016019 -0.000002939 0.000002059 0.000008772 0.000021963 -0.000004656 -0.000000990 -0.000015441 0.000003868 -0.000011607 0.000003458 -0.000000398 -0.000001807 -0.000017465 0.000001903 -0.000009419 0.000019172 0.000005640 -0.000001170 0.000036219 -0.000002539 -0.000005285 0.000015314 0.000002151 -0.000003280 190.13389999999993 AuxInfo=1/0/N:14,15,12,8,9,4,10,11,6,5,7,13,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:32OO1NCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s5;s7s8;s7s9;s3;s1s2s6;s12;s1;s4;s4;s6;s6;s8;s9;s10;s11;s3;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000234213 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,12,8,9,4,10,11,6,5,7,13,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:32OO1NCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s5;s7s8;s7s9;s3;s1s2s6;s12;s1;s4;s4;s6;s6;s8;s9;s10;s11;s3;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15530.inp" -scrdir="/scratch/" chk=000234213-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234213 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 16 16 14 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 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| 0.000324 0.000062 0.120191 0.030346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.3332722680 184 428 184 56 56 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 32 32 32 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 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,15,12,8,9,4,10,11,6,5,7,13,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:32OO1NCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s5;s7s8;s7s9;s3;s1s2s6;s12;s1;s4;s4;s6;s6;s8;s9;s10;s11;s3;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328567 0.000000 8.805674 8.638855 0.000000 3.724513 2.960149 5.797922 0.000000 4.920856 4.425736 4.277442 1.520907 0.000000 2.405887 2.478703 6.514306 1.553713 2.548295 0.000000 7.488899 7.256893 1.396187 4.401918 2.881389 5.164795 0.000000 5.576159 5.455811 3.747714 2.563705 1.416521 3.402052 2.460858 0.000000 5.783433 5.110410 3.734804 2.562478 1.420863 3.395490 2.463815 2.423452 0.000000 6.835818 6.784464 2.467069 3.869457 2.473167 4.636914 1.426642 1.410953 2.817546 0.000000 7.002418 6.501399 2.447782 3.862173 2.468370 4.626178 1.428316 2.809392 1.406346 2.447475 0.000000 9.621343 9.642441 1.464693 6.743916 5.252749 7.431983 2.527972 4.381705 4.991147 2.971109 3.821877 0.000000 1.401935 1.252636 8.004260 2.554614 3.899485 1.518537 6.640374 4.780703 4.704324 6.086863 6.020809 8.930130 0.000000 11.040557 11.042015 2.469383 8.168010 6.655911 8.837943 3.810348 5.885635 6.204078 4.480905 4.898012 1.538027 10.344846 0.000000 1.483402 2.729592 10.255557 4.948366 6.269452 3.777510 8.923475 6.973780 7.100667 8.271115 8.374316 11.088683 2.441169 12.512626 0.000000 4.079462 2.667843 6.283264 1.105172 2.176262 2.169763 4.914060 3.425224 2.728265 4.616147 4.113847 7.358419 2.720665 8.712314 5.103900 0.000000 3.864689 3.133102 6.283178 1.106568 2.169635 2.176763 4.907395 2.721483 3.422226 4.112341 4.604931 7.062940 2.819205 8.543284 4.977609 1.773080 0.000000 2.888239 2.981743 6.303037 2.184458 2.751489 1.108640 5.022570 3.752891 3.142079 4.774998 4.300827 7.338266 2.134335 8.647030 4.207602 2.544769 3.089800 0.000000 2.456051 3.304429 6.438306 2.211356 2.842421 1.103367 5.147632 3.243235 3.855555 4.422116 4.888097 7.180871 2.153465 8.616160 3.926488 3.100201 2.534241 1.770704 0.000000 5.340699 5.413773 4.628714 2.768348 2.174757 3.481292 3.447593 1.098070 3.422691 2.165380 3.907396 5.019422 4.694684 6.555691 6.686422 3.750466 2.520934 4.093359 3.109528 0.000000 5.723124 4.773494 4.609628 2.766607 2.179847 3.471233 3.451040 3.422611 1.097868 3.915328 2.163875 5.950757 4.555789 7.061187 6.922713 2.528070 3.749353 3.038451 4.178459 4.336378 0.000000 7.481853 7.605582 2.725057 4.733089 3.454253 5.434975 2.192191 2.169932 3.911791 1.094433 3.447388 2.641966 6.852289 4.170626 8.912828 5.554677 4.801213 5.659651 5.053870 2.478463 5.009590 0.000000 7.764988 7.166345 2.679574 4.734987 3.457846 5.431437 2.187304 3.907349 2.173229 3.444748 1.098008 4.143999 6.761544 4.920316 9.097143 4.813722 5.552852 4.948550 5.779397 5.005351 2.486720 4.361133 0.000000 9.344634 9.074150 1.019252 6.331849 4.833482 7.029798 2.081071 4.540479 4.015684 3.371952 2.615786 2.138270 8.497325 2.537737 10.775673 6.687899 6.923567 6.689453 7.056714 5.498378 4.711024 3.735627 2.407157 0.000000 9.761295 9.678356 2.123332 6.727863 5.290345 7.574216 2.845567 4.290451 5.212425 2.942531 4.185068 1.111810 9.026285 2.177623 11.201943 7.343385 6.887701 7.631174 7.326407 4.789638 6.213614 2.414949 4.638316 2.877223 0.000000 9.265612 9.550981 2.123114 6.725269 5.297914 7.221553 2.848346 4.300134 5.217426 2.951365 4.187626 1.111872 8.722430 2.178357 10.743244 7.467137 7.020464 7.144911 6.819042 4.803732 6.220793 2.431316 4.641236 2.876561 1.783473 0.000000 11.114926 11.211784 2.748204 8.435891 6.930197 8.957249 4.090064 6.278963 6.354513 4.913125 5.012921 2.193413 10.472024 1.105881 12.590165 8.969230 8.924186 8.640719 8.734980 7.014440 7.135076 4.725976 4.892553 2.564386 3.105537 2.539709 0.000000 11.532841 11.320263 2.748360 8.437063 6.923557 9.244740 4.087650 6.271204 6.349976 4.906769 5.010627 2.192907 10.727017 1.105860 12.985085 8.865090 8.818382 9.048658 9.137904 7.003418 7.128556 4.716250 4.890107 2.565978 2.537589 3.105702 1.794327 0.000000 11.712686 11.820491 3.425541 8.924324 7.436442 9.577845 4.677320 6.520719 7.124290 5.113446 5.873193 2.183880 11.081715 1.103538 13.188046 9.536500 9.209323 9.455123 9.264912 7.057373 8.033493 4.589226 5.979791 3.623313 2.508805 2.509175 1.786019 1.785955 0.000000 2.133675 2.708719 10.595491 5.046709 6.467704 4.144512 9.231358 7.131318 7.403919 8.492362 8.719572 11.395790 2.735855 12.860026 1.103092 5.147398 4.862187 4.773226 4.333417 6.744211 7.251922 9.101404 9.491004 11.158122 11.404466 11.093494 13.025783 13.292087 13.512871 0.000000 2.059651 3.795556 10.784077 5.750601 6.971372 4.463943 9.493688 7.544191 7.832931 8.790187 9.036817 11.537835 3.320942 12.953582 1.099031 6.033604 5.760836 4.844795 4.380287 7.192374 7.726596 9.353088 9.776587 11.332834 11.683871 11.096971 12.994110 13.500687 13.580446 1.816817 0.000000 2.134251 2.720397 10.574223 5.269984 6.595072 4.119201 9.246596 7.471107 7.243214 8.743629 8.542610 11.516492 2.732823 12.895451 1.103195 5.226564 5.459562 4.328863 4.485366 7.321683 6.901291 9.477357 9.159527 11.004700 11.683814 11.230540 12.921655 13.318953 13.635941 1.796120 1.816748 0.000000 C12H17NO2 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 0 0 0 190.13389999999993 AuxInfo=1/0/N:14,15,12,8,9,4,10,11,6,5,7,13,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:32OO1NCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s5;s7s8;s7s9;s3;s1s2s6;s12;s1;s4;s4;s6;s6;s8;s9;s10;s11;s3;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2248767 0.1661738 0.1614918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6539 LenP2D= 21314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 175 176 176 176 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.488074844785 -671.475916373484 0.012158471301 -671.673108923750 -0.197192550266 -671.479911439626 0.193197484124 -671.777576340210 -0.297664900584 -671.802256491902 -0.024680151691 -671.804261689191 -0.002005197289 -671.804477442159 -0.000215752968 -671.804498677590 -0.000021235431 -671.804494731901 0.000003945689 -671.804493736275 0.000000995626 -671.804495035632 -0.000001299357 -671.804495032579 0.000000003052 -671.804495056488 -0.000000023908 -671.804495059413 -0.000000002926 -671.804495059452 -0.000000000038 -671.804495059487 -0.000000000035 -671.804495059 17 6.684220824176e+02 -3.382516368335e+03 1.133956518590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023937. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 3.46D+02 1.32D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.05D+02 2.88D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 3.86D-01 6.37D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.08D-04 1.02D-03. 56 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.03D-08 8.13D-06. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 5.39D-13 7.85D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 3.29D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.544 -5.192 124.971 -10.307 -10.312 98.837 331.120 -15.980 250.580 -31.320 -27.755 174.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1317.400S 2017-12-15T16:22:33.000+01:00 -18.80186 -18.75486 -14.00484 -10.02165 -9.94599 -9.93819 -9.93508 -9.90649 -9.89981 -9.89353 -9.89306 -9.89279 -9.89231 -9.89153 -9.88901 -1.00106 -0.92345 -0.84928 -0.76085 -0.71878 -0.69268 -0.66398 -0.66118 -0.63231 -0.58198 -0.57166 -0.53418 -0.51626 -0.49448 -0.47234 -0.44444 -0.43789 -0.42458 -0.41700 -0.40890 -0.40245 -0.39552 -0.38009 -0.37343 -0.36503 -0.36211 -0.34583 -0.34179 -0.33722 -0.33043 -0.32595 -0.30525 -0.30358 -0.29961 -0.29216 -0.28121 -0.25253 -0.24467 -0.22182 -0.21344 -0.15716 -0.04061 -0.02527 -0.00709 0.04871 0.06602 0.08302 0.09194 0.09682 0.10252 0.10906 0.11622 0.12549 0.12969 0.14531 0.14851 0.15649 0.16112 0.16173 0.16667 0.17066 0.17365 0.18210 0.18668 0.18958 0.19327 0.19760 0.20656 0.22570 0.22898 0.23192 0.24117 0.25536 0.26416 0.26558 0.27484 0.28238 0.28437 0.28753 0.30371 0.30585 0.31109 0.32062 0.32735 0.33497 0.34618 0.34836 0.36219 0.37142 0.38289 0.39080 0.39884 0.40878 0.41477 0.42086 0.43084 0.44248 0.45374 0.45702 0.46458 0.47131 0.48482 0.50630 0.52919 0.53557 0.55138 0.56052 0.57124 0.62074 0.63577 0.64254 0.66348 0.66940 0.68184 0.71602 0.74894 0.75830 0.76703 0.78385 0.82249 0.83779 0.84789 0.86400 0.86934 0.88948 0.91122 0.93312 0.95321 0.95490 0.98889 0.99221 1.01067 1.04359 1.05028 1.05615 1.06009 1.06629 1.07644 1.08061 1.09353 1.11238 1.11409 1.14274 1.19101 1.22932 1.26384 1.29131 1.30610 1.36824 1.41656 1.49290 1.51727 1.64457 1.70766 22.31322 22.41459 22.50622 22.52423 22.55973 22.59028 22.62032 22.62442 22.66201 22.68646 22.73113 22.79899 31.54685 41.50183 41.54540 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 30 31 32 O O N C C C C 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 -0.267477 -0.244393 -0.421150 -0.572554 0.505013 -0.495600 0.451397 -0.416844 -0.397030 -0.378682 -0.426225 -0.316504 0.252789 -0.726395 -0.506447 0.237289 0.215691 0.250958 0.254979 0.224664 0.228898 0.234133 0.209827 0.292771 0.212963 0.212881 0.221410 0.221842 0.228675 0.241228 0.232172 0.239721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.267477 -0.244393 -0.128378 -0.119574 0.505013 0.010337 0.451397 -0.192180 -0.168132 -0.144548 -0.216398 0.109340 0.252789 -0.054468 0.206673 0.00000 1.05086914e+00 -5.77303754e-01 -5.40684018e-01 2.25544025e+02 -5.19159814e+00 1.24971171e+02 -1.03070204e+01 -1.03116234e+01 9.88368062e+01 -6.3528 -3.2353 -0.0009 -0.0009 0.0004 4.0984 14.5384 22.7562 31.7497 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 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|A|A|A|A|A|A|A|A|A 11.6985 22.6669 31.7243 47.4844 64.9008 86.6664 90.4501 130.7606 140.9301 179.4708 198.6769 251.0294 264.9042 295.3590 308.9149 320.4510 357.3360 410.1804 423.6590 430.7857 522.1129 559.5191 577.6470 636.7772 666.3762 726.2062 761.0399 783.8628 804.1551 815.5283 822.8426 826.2855 861.3710 931.4975 933.0681 951.5993 954.4368 998.5455 1000.8343 1040.3743 1070.4693 1104.6585 1111.9620 1127.1635 1146.7041 1148.0800 1165.0357 1167.8282 1192.9304 1223.8138 1261.1156 1262.2867 1284.2761 1288.7064 1324.2395 1343.8815 1355.5386 1377.9318 1395.6567 1420.9822 1421.2909 1444.4515 1452.1152 1464.3507 1471.2470 1476.7554 1479.5959 1485.1044 1505.3017 1527.7814 1582.1132 1637.3952 1643.6198 2928.6257 2963.3153 2983.3876 2989.9621 3000.3592 3002.8666 3051.2553 3075.9547 3078.7506 3093.5034 3102.6019 3103.5252 3110.4677 3128.1089 3146.8297 3154.6950 3571.4194 4.7090 4.0316 3.8091 2.5012 2.8175 1.8779 1.2304 3.6685 3.7031 4.7311 3.4385 1.2148 3.6890 1.0874 2.5912 4.2121 4.3466 2.9765 3.6890 3.7273 2.4776 4.9110 2.9446 6.6815 4.6493 3.4750 2.3228 1.7815 1.2572 1.5881 4.1605 1.2472 4.2568 1.6071 2.0256 1.3800 3.6157 2.0930 2.4099 4.5183 2.5988 1.7642 1.2741 1.7714 1.4438 1.4901 2.0551 1.6105 1.1247 2.2118 1.2586 1.1147 1.4657 1.6837 1.4104 1.5497 1.7600 2.6877 1.2489 3.0745 1.2383 1.0872 1.0502 1.0508 1.5351 1.0409 1.0967 1.1394 1.1162 3.0364 5.0458 6.5073 9.1881 1.0573 1.1042 1.0363 1.0644 1.0604 1.0304 1.0984 1.1006 1.0985 1.0986 1.0864 1.1044 1.0890 1.0964 1.1047 1.0938 1.0770 0.0004 0.0012 0.0023 0.0033 0.0070 0.0083 0.0059 0.0370 0.0433 0.0898 0.0800 0.0451 0.1525 0.0559 0.1457 0.2548 0.3270 0.2951 0.3901 0.4075 0.3979 0.9058 0.5789 1.5962 1.2164 1.0797 0.7926 0.6449 0.4790 0.6223 1.6597 0.5017 1.8609 0.8216 1.0390 0.7363 1.9406 1.2296 1.4222 2.8814 1.7545 1.2684 0.9282 1.3260 1.1185 1.1572 1.6435 1.2941 0.9430 1.9518 1.1794 1.0464 1.4243 1.6475 1.4572 1.6490 1.9054 3.0067 1.4333 3.6576 1.4739 1.3364 1.3048 1.3275 1.9578 1.3375 1.4146 1.4806 1.4902 4.1758 7.4415 10.2791 14.6245 5.3431 5.7131 5.4345 5.6063 5.6243 5.4741 6.0254 6.1354 6.1347 6.1942 6.1614 6.2673 6.2076 6.3212 6.4452 6.4136 8.0940 1.5930 0.2307 0.3377 0.3503 1.6697 8.4836 2.4772 0.8280 1.4382 0.6080 9.7836 16.4514 10.6841 69.6611 2.2104 17.2952 2.4802 0.1585 2.3322 0.4949 26.0746 11.0185 8.0704 0.2048 1.9767 0.1758 3.2279 6.1280 25.0717 62.1442 2.3758 6.8983 3.2108 2.9734 0.3868 0.3882 11.6845 1.8942 1.5712 22.4918 1.4177 117.5715 1.0614 87.2145 9.7480 1.7729 74.5769 79.9696 17.9516 0.1392 21.8769 0.4467 60.1843 13.4922 31.3600 56.0343 27.3930 54.4939 32.9612 12.6280 15.9269 17.5701 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