Gaussian 09 GINC-KIMIK2030 CBGUSER 000239901 EM64L-G09RevD.01 2-Feb-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,5,4,8,9,10,11,7,6,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:26OON2CCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s6;s6;s8;s9;s7;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12702.inp" -scrdir="/scratch/" chk=000239901.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 000239901 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 16 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 25 3 26 7 5 6 14 15 7 16 17 8 9 12 10 18 11 19 13 20 13 21 22 23 24 1.3762 0.9873 1.3962 1.0127 1.3038 1.5373 1.5037 1.1087 1.1106 1.5108 1.1132 1.1092 1.4013 1.408 1.4954 1.3979 1.0897 1.391 1.0908 1.4005 1.0844 1.406 1.0877 1.1001 1.1031 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 2 5 5 5 6 6 14 4 4 4 7 7 16 4 4 8 3 3 5 6 6 10 6 6 11 8 8 13 9 9 13 7 7 7 22 22 23 1 1 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 25 26 7 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 5 12 12 10 18 18 11 19 19 13 20 20 13 21 21 22 23 24 23 24 24 10 11 11 112.0707 102.2994 113.7569 110.6431 110.1524 109.6341 110.6785 110.4124 105.1856 111.0709 109.5333 110.4398 110.8524 109.5 105.2944 120.3897 119.9563 119.6528 116.1619 125.8371 118.0009 120.7755 119.9981 119.2264 120.7647 119.6862 119.5491 118.2456 120.5456 121.2088 118.2989 121.9852 119.7159 110.7627 111.2483 112.5972 106.5193 107.8054 107.6378 122.6284 115.1095 122.2621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 2 2 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 16 16 17 17 4 4 9 9 4 4 8 8 3 3 3 5 5 5 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 3 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 10 11 7 5 12 7 16 17 7 16 17 7 16 17 8 9 8 9 8 9 3 12 3 12 3 12 10 18 10 18 11 19 11 19 22 23 24 22 23 24 13 20 13 20 13 21 13 21 1 11 1 11 1 10 1 10 -0.0606 179.9439 -178.1959 179.8346 -0.3049 -179.2051 -56.4226 59.1029 58.0966 -179.1209 -63.5955 -57.192 65.5905 -178.884 -94.2309 85.3774 28.1606 -152.2311 144.2137 -36.178 110.2607 -69.6113 -11.7574 168.3707 -127.5001 52.628 179.8444 -0.1682 0.2349 -179.7777 -179.8261 0.1166 -0.2149 179.7278 -91.7671 26.5067 147.4354 88.0912 -153.6351 -32.7064 -0.1094 179.8823 179.9031 -0.1051 0.0701 -179.9299 -179.8726 0.1273 179.9663 -0.0385 -0.0254 179.9698 -179.9467 0.0578 0.0534 -179.9421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4928 LenP2D= 16800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.08D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00282 0.00397 0.00706 0.01182 0.01500 0.01659 0.02001 0.02021 0.02041 0.02074 0.02086 0.02100 0.02102 0.02108 0.02138 0.04051 0.04190 0.05048 0.05443 0.05615 0.07126 0.07647 0.08411 0.09315 0.12757 0.12786 0.14742 0.15741 0.15974 0.16000 0.16015 0.16027 0.16086 0.16317 0.16731 0.20649 0.21982 0.22032 0.22919 0.23165 0.24068 0.24972 0.24991 0.25483 0.27084 0.28811 0.31525 0.32240 0.32481 0.32629 0.32660 0.32814 0.33043 0.33530 0.33865 0.34276 0.34739 0.34928 0.35138 0.35469 0.41278 0.41618 0.44754 0.45071 0.45487 0.46015 0.46837 0.49647 0.51020 0.54639 0.70119 RFO step: Lambda=-3.62870028D-08. 1 2 0.00088137 0.00000045 0.00000032 0.00000024 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 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 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 2.66103 1.86950 2.79980 1.87349 2.48900 2.95386 2.87446 2.09161 2.09096 2.86626 2.08735 2.09462 2.67713 2.68488 2.85892 2.67031 2.07314 2.66191 2.07307 2.67398 2.07521 2.67194 2.06742 2.09163 2.08619 2.08356 1.93316 1.77379 1.92533 1.95323 1.90584 1.88638 1.92019 1.92793 1.86794 1.96515 1.90846 1.89511 1.90584 1.91034 1.87689 2.11613 2.10807 2.05850 2.01095 2.17548 2.09668 2.11850 2.08545 2.07922 2.12147 2.08358 2.07812 2.08487 2.09690 2.10141 2.08428 2.12289 2.07601 1.93272 1.92710 1.93588 1.85553 1.89587 1.91481 2.14544 2.03898 2.09875 0.00200 3.13895 -3.10239 -3.11875 0.00946 3.12260 -1.03875 1.00439 0.99232 3.11415 -1.12590 -1.03387 1.08796 3.13110 -1.65342 1.45407 0.46863 -2.70706 2.52708 -0.64862 1.98501 -1.14386 -0.13832 3.01600 -2.18866 0.96566 3.10822 -0.03968 -0.00021 3.13508 -3.10906 0.03951 -0.00048 -3.13509 -1.29446 0.75592 2.88239 1.83313 -2.39967 -0.27320 -0.00032 3.13639 -3.13563 0.00108 0.00168 -3.13532 3.13632 -0.00069 3.13833 0.00154 0.00163 -3.13516 -3.13928 -0.00221 -0.00216 3.13492 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00009 -0.00006 0.00005 -0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00014 0.00003 -0.00002 0.00008 0.00000 0.00006 0.00000 0.00001 0.00000 0.00007 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00002 -0.00005 -0.00001 0.00008 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00047 0.00037 0.00000 -0.00059 -0.00056 -0.00048 -0.00062 -0.00060 -0.00052 -0.00060 -0.00057 -0.00049 0.00016 0.00016 0.00016 0.00017 0.00018 0.00018 -0.00031 0.00004 -0.00031 0.00004 -0.00042 -0.00007 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00098 0.00092 0.00099 0.00060 0.00053 0.00060 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00013 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00012 0.00001 -0.00002 -0.00005 0.00008 -0.00003 0.00000 -0.00015 -0.00003 0.00005 0.00004 0.00006 0.00004 -0.00001 0.00001 0.00000 0.00009 -0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00011 -0.00009 0.00008 -0.00024 -0.00005 0.00017 0.00002 -0.00002 0.00000 -0.00013 -0.00012 -0.00081 0.00010 0.00011 0.00014 0.00008 0.00013 0.00004 -0.00002 0.00003 0.00008 0.00002 0.00007 0.00116 0.00101 0.00119 0.00104 0.00123 0.00108 -0.00028 -0.00028 -0.00017 -0.00018 -0.00028 -0.00028 -0.00012 -0.00014 0.00002 0.00001 0.00014 0.00009 -0.00001 -0.00006 0.00000 -0.00028 -0.00007 0.00000 -0.00027 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00014 -0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00003 -0.00002 0.00006 -0.00018 0.00006 -0.00006 -0.00008 0.00010 -0.00004 0.00001 -0.00029 0.00000 0.00003 0.00012 0.00006 0.00010 -0.00002 0.00002 0.00000 0.00017 -0.00010 -0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00014 -0.00011 0.00005 -0.00029 -0.00006 0.00026 0.00002 -0.00001 -0.00001 -0.00017 -0.00015 -0.00034 0.00047 0.00011 -0.00045 -0.00049 -0.00035 -0.00058 -0.00062 -0.00048 -0.00052 -0.00056 -0.00042 0.00131 0.00117 0.00135 0.00121 0.00141 0.00126 -0.00058 -0.00024 -0.00048 -0.00013 -0.00070 -0.00036 -0.00012 -0.00012 0.00003 0.00002 0.00013 0.00005 -0.00001 -0.00009 0.00098 0.00064 0.00092 0.00060 0.00026 0.00054 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00006 0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00003 2.66103 1.86949 2.79980 1.87346 2.48897 2.95401 2.87442 2.09162 2.09094 2.86623 2.08733 2.09461 2.67716 2.68489 2.85896 2.67032 2.07316 2.66193 2.07308 2.67401 2.07522 2.67195 2.06743 2.09169 2.08620 2.08352 1.93314 1.77384 1.92515 1.95329 1.90579 1.88630 1.92029 1.92789 1.86795 1.96486 1.90846 1.89513 1.90596 1.91040 1.87699 2.11611 2.10809 2.05850 2.01111 2.17538 2.09661 2.11850 2.08545 2.07922 2.12147 2.08356 2.07813 2.08488 2.09690 2.10139 2.08428 2.12291 2.07599 1.93287 1.92699 1.93593 1.85524 1.89581 1.91506 2.14546 2.03897 2.09875 0.00183 3.13880 -3.10273 -3.11828 0.00957 3.12216 -1.03923 1.00404 0.99174 3.11353 -1.12638 -1.03439 1.08741 3.13068 -1.65211 1.45524 0.46999 -2.70585 2.52849 -0.64736 1.98442 -1.14409 -0.13880 3.01587 -2.18936 0.96531 3.10810 -0.03980 -0.00019 3.13510 -3.10893 0.03956 -0.00049 -3.13517 -1.29348 0.75656 2.88331 1.83373 -2.39941 -0.27266 -0.00033 3.13639 -3.13564 0.00109 0.00167 -3.13534 3.13638 -0.00063 3.13834 0.00152 0.00163 -3.13519 -3.13928 -0.00218 -0.00215 3.13495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.003183 0.000881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.609962e-08 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 25 3 26 7 5 6 14 15 7 16 17 8 9 12 10 18 11 19 13 20 13 21 22 23 24 1.4082 0.9893 1.4816 0.9914 1.3171 1.5631 1.5211 1.1068 1.1065 1.5168 1.1046 1.1084 1.4167 1.4208 1.5129 1.4131 1.0971 1.4086 1.097 1.415 1.0982 1.4139 1.094 1.1068 1.104 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 3 2 5 5 5 6 6 14 4 4 4 7 7 16 4 4 8 3 3 5 6 6 10 6 6 11 8 8 13 9 9 13 7 7 7 22 22 23 1 1 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 25 26 7 6 14 15 14 15 15 7 16 17 16 17 17 8 9 9 5 12 12 10 18 18 11 19 19 13 20 20 13 21 21 22 23 24 23 24 24 10 11 11 110.762 101.6304 110.3136 111.912 109.1968 108.0819 110.0185 110.4622 107.0251 112.5948 109.3467 108.5817 109.1964 109.4542 107.5378 121.2452 120.7837 117.9434 115.2187 124.646 120.1308 121.3814 119.4873 119.1304 121.551 119.3803 119.0675 119.4543 120.1434 120.4017 119.4202 121.6325 118.9468 110.7369 110.4149 110.9176 106.3143 108.6252 109.7105 122.9248 116.825 120.2497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 2 2 6 6 6 14 14 14 15 15 15 5 5 14 14 15 15 4 4 16 16 17 17 4 4 9 9 4 4 8 8 3 3 3 5 5 5 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 3 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 10 11 7 5 12 7 16 17 7 16 17 7 16 17 8 9 8 9 8 9 3 12 3 12 3 12 10 18 10 18 11 19 11 19 22 23 24 22 23 24 13 20 13 20 13 21 13 21 1 11 1 11 1 10 1 0.1148 179.8485 -177.7539 -178.6912 0.542 178.912 -59.5157 57.5473 56.8556 178.4278 -64.5092 -59.2365 62.3357 179.3988 -94.734 83.3121 26.8507 -155.1032 144.7909 -37.163 113.7325 -65.5381 -7.9251 172.8043 -125.401 55.3284 178.0876 -2.2735 -0.0122 179.6267 -178.1363 2.2637 -0.0273 -179.6273 -74.167 43.311 165.149 105.0308 -137.4911 -15.6532 -0.0183 179.7022 -179.6584 0.0621 0.0964 -179.6405 179.6977 -0.0393 179.8131 0.0882 0.0934 -179.6316 -179.8677 -0.1264 -0.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,5,4,8,9,10,11,7,6,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:26OON2CCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s6;s6;s8;s9;s7;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.882165 0.000000 8.528870 1.396152 0.000000 5.655467 4.546976 3.398620 0.000000 6.357670 3.653789 2.391530 1.537262 0.000000 4.152133 5.914641 4.654183 1.503705 2.500836 0.000000 7.839092 2.261816 1.303810 2.513096 1.510795 3.840538 0.000000 3.684786 6.906838 5.700627 2.521269 3.372658 1.401326 4.696947 0.000000 3.622830 6.458299 5.131439 2.521531 3.290955 1.408025 4.626049 2.428705 0.000000 2.435963 8.190109 6.926001 3.810477 4.587547 2.433643 5.996314 1.397928 2.813318 0.000000 2.347969 7.804669 6.453768 3.805208 4.521559 2.433335 5.934283 2.812936 1.391010 2.457751 0.000000 8.584993 2.742589 2.493843 3.182708 2.576847 4.553406 1.495413 5.101923 5.609910 6.474562 6.880807 0.000000 1.376207 8.558649 7.223176 4.281610 5.030744 2.777918 6.495844 2.401832 2.401264 1.400530 1.405997 7.226515 0.000000 6.152102 4.767887 3.843863 1.108720 2.183306 2.160518 2.753776 2.666029 3.399226 4.043664 4.561234 2.858723 4.789884 0.000000 6.118179 4.348041 3.286636 1.110644 2.178092 2.158615 2.739322 3.368362 2.692832 4.540006 4.052388 3.525914 4.782772 1.762927 0.000000 6.159564 3.883552 2.495580 2.178732 1.113242 2.720201 2.172366 3.760637 3.026914 4.761924 4.194213 3.510563 4.912954 3.101398 2.549216 0.000000 6.237356 4.308969 3.159770 2.187369 1.109243 2.753945 2.152147 3.184051 3.702819 4.332940 4.726960 2.798801 4.962873 2.553810 3.103028 1.766687 0.000000 4.578727 6.841401 5.759633 2.729810 3.477830 2.162894 4.603651 1.089704 3.417835 2.151563 3.902637 4.690585 3.390530 2.458795 3.690569 4.127711 3.105562 0.000000 4.495667 6.003000 4.703652 2.722376 3.327662 2.166492 4.465347 3.415682 1.090807 3.904101 2.149735 5.619946 3.393984 3.728568 2.508668 2.852543 3.993285 4.317363 0.000000 2.714362 9.007204 7.782848 4.681279 5.406971 3.417413 6.769770 2.161264 3.897737 1.084425 3.440832 7.086743 2.170574 4.738741 5.478089 5.668335 4.997926 2.481178 4.988524 0.000000 2.547056 8.407033 7.055011 4.692657 5.327615 3.430623 6.694618 3.900263 2.172727 3.432675 1.087664 7.752621 2.162393 5.522171 4.778541 4.833553 5.607830 4.989949 2.505237 4.325914 0.000000 8.685503 3.178034 3.042713 3.164167 3.078696 4.593360 2.147718 5.147396 5.675288 6.545323 6.967096 1.100050 7.314435 2.601610 3.309909 4.055744 3.469257 4.710518 5.679197 7.156498 7.847827 0.000000 9.635597 2.410977 2.701344 4.240396 3.475284 5.620341 2.156131 6.180998 6.619571 7.542104 7.903746 1.103147 8.283609 3.953043 4.488304 4.266307 3.654338 5.747084 6.549847 8.136414 8.741856 1.765543 0.000000 8.283088 3.725668 3.335671 3.317128 2.725278 4.468907 2.167399 4.723827 5.669225 6.055159 6.821607 1.096177 6.960768 2.849178 3.952120 3.743688 2.514274 4.142993 5.877796 6.533242 7.768874 1.774592 1.775200 0.000000 0.987315 10.440216 9.107129 6.138060 6.839557 4.650471 8.316122 3.899372 4.366385 2.516285 3.206442 8.933253 1.972267 6.500324 6.704729 6.750132 6.591490 4.623743 5.319713 2.372690 3.523893 9.032039 9.987253 8.522907 0.000000 10.320942 1.012718 1.891353 5.196674 4.282705 6.484014 3.054633 7.574079 6.842877 8.799629 8.164776 3.736530 9.034964 5.557164 4.882878 4.274300 4.994460 7.614345 6.254776 9.669693 8.657917 4.150345 3.399499 4.699515 10.942242 0.000000 2.6786453 0.2780890 0.2594781 -9.90377 -9.90264 -9.90215 -9.89974 -9.89809 -9.89709 -9.89698 -9.89065 -0.99902 -0.97843 -0.79574 -0.78193 -0.71526 -0.68347 -0.66535 -0.64427 -0.58606 -0.56363 -0.53092 -0.49655 -0.49553 -0.44405 -0.43773 -0.42211 -0.40778 -0.39315 -0.38581 -0.38215 -0.37365 -0.36229 -0.35559 -0.34442 -0.33041 -0.32751 -0.32608 -0.29975 -0.29446 -0.28790 -0.28250 -0.22923 -0.21151 -0.20482 -0.18724 -0.03616 -0.02724 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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 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 -18.79725 -18.78932 -14.03215 -9.96226 -9.93176 -9.90377 -9.90264 -9.90215 -9.89974 -9.89809 -9.89709 -9.89698 -9.89065 -0.99902 -0.97843 -0.79574 -0.78193 -0.71526 -0.68347 -0.66535 -0.64427 -0.58606 -0.56363 -0.53092 -0.49655 -0.49553 -0.44405 -0.43773 -0.42211 -0.40778 -0.39315 -0.38581 -0.38215 -0.37365 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13226 0.85948 0.94616 0.88937 1.02759 1.14253 1.30339 0.26033 0.35170 0.51670 1.13246 0.85929 0.95860 0.93586 0.95305 1.13030 1.31728 0.24768 0.36723 0.52504 1.16010 0.82989 0.92390 0.76916 0.76859 1.13231 0.90665 -0.01443 0.29078 0.28855 1.17424 0.81414 0.72161 0.70244 0.87201 0.93397 0.87809 0.08264 0.27659 0.13815 1.17428 0.81414 0.72756 0.65488 0.85327 0.94003 0.87910 0.07397 0.25026 0.12243 1.17434 0.81397 0.75359 0.37651 0.90249 0.91516 0.78888 -0.16156 -0.28139 0.18302 1.17442 0.81404 0.77182 0.32926 0.90321 0.86635 0.78103 -0.04517 0.03543 0.19239 1.17437 0.81402 0.75214 0.53525 0.91548 0.93761 0.77356 0.08838 0.16532 0.24240 1.17437 0.81402 0.75264 0.53440 0.92387 0.93434 0.76819 0.09914 0.13269 0.24455 1.17428 0.81413 0.74416 0.51794 0.92585 0.91152 0.82000 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AuxInfo=1/0/N:12,5,4,8,9,10,11,7,6,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:26OON2CCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s6;s6;s8;s9;s7;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.110492 0.000000 8.694388 1.481592 0.000000 5.773887 4.650811 3.472922 0.000000 6.491998 3.710092 2.395364 1.563117 0.000000 4.253520 6.046969 4.744559 1.521101 2.555716 0.000000 7.985830 2.298877 1.317121 2.562370 1.516762 3.907345 0.000000 3.753233 7.037302 5.798820 2.560512 3.452735 1.416675 4.777563 0.000000 3.699058 6.636563 5.245277 2.558222 3.346412 1.420777 4.711557 2.431450 0.000000 2.480168 8.335827 7.029923 3.864573 4.672526 2.467508 6.084263 1.413068 2.818702 0.000000 2.403971 7.994215 6.573825 3.860884 4.591738 2.469263 6.029405 2.822165 1.408624 2.453009 0.000000 8.755198 2.695468 2.507840 3.241391 2.625473 4.633977 1.512877 5.206222 5.706686 6.589875 6.992587 0.000000 1.408158 8.752671 7.358659 4.367345 5.135268 2.846669 6.613159 2.442427 2.437230 1.415011 1.413928 7.367863 0.000000 6.263280 4.838334 3.905713 1.106832 2.192300 2.165987 2.784266 2.691327 3.431631 4.089408 4.612519 2.901232 4.869583 0.000000 6.245504 4.468604 3.372497 1.106486 2.177448 2.171366 2.785166 3.402587 2.737034 4.593849 4.118216 3.567822 4.873219 1.779479 0.000000 6.334984 3.921048 2.450506 2.192580 1.104579 2.796238 2.149981 3.868329 3.104954 4.883136 4.296454 3.531992 5.053699 3.100740 2.517688 0.000000 6.322912 4.354424 3.153328 2.185441 1.108427 2.770247 2.156165 3.233613 3.710614 4.382560 4.747014 2.871655 5.021230 2.539845 3.086551 1.785099 0.000000 4.644224 6.956030 5.859133 2.767687 3.569140 2.177277 4.687378 1.097059 3.429532 2.170159 3.919180 4.799484 3.432621 2.475962 3.720524 4.241788 3.183315 0.000000 4.568080 6.209376 4.835107 2.760225 3.379981 2.179772 4.562787 3.428115 1.097024 3.915690 2.165459 5.722297 3.427421 3.768141 2.554397 2.910126 4.003143 4.340345 0.000000 2.746189 9.146940 7.888967 4.741443 5.501264 3.458861 6.860645 2.182015 3.916840 1.098153 3.449823 7.205427 2.186533 4.787071 5.538839 5.803381 5.061578 2.498586 5.013825 0.000000 2.596199 8.606569 7.174294 4.747260 5.391531 3.466894 6.788729 3.916035 2.190346 3.436103 1.094030 7.863145 2.166441 5.576491 4.844108 4.925343 5.623406 5.012984 2.515535 4.342729 0.000000 9.130045 2.876330 2.945343 3.444312 3.256550 4.917623 2.167882 5.548357 5.973837 6.960164 7.303685 1.106842 7.725644 2.955557 3.509836 4.145172 3.708221 5.139287 5.926275 7.593505 8.159844 0.000000 9.701744 2.476243 2.760135 4.289365 3.444479 5.650067 2.161642 6.189478 6.683165 7.546481 7.957038 1.103966 8.331416 3.993777 4.596596 4.216642 3.564390 5.745619 6.656665 8.123773 8.804952 1.769273 0.000000 8.269436 3.764514 3.382736 3.137863 2.701367 4.331502 2.166918 4.614063 5.568057 5.975100 6.742959 1.102570 6.911335 2.574302 3.746883 3.749967 2.586270 4.033876 5.794555 6.464837 7.699439 1.794512 1.804285 0.000000 0.989298 10.630653 9.242965 6.229283 6.950868 4.725420 8.433405 3.942422 4.419989 2.541576 3.244593 9.074533 1.987281 6.581827 6.805048 6.907669 6.657504 4.661486 5.374046 2.385099 3.567974 9.467655 10.007289 8.482762 0.000000 10.578990 0.991408 1.941711 5.309929 4.333359 6.634922 3.072425 7.716638 7.053092 8.961865 8.389008 3.670988 9.254676 5.631514 5.022609 4.315071 5.026127 7.733611 6.501069 9.823351 8.899235 3.832463 3.424043 4.725634 11.159596 0.000000 2.6869370 0.2666853 0.2501319 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 4909 LenP2D= 16662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.52D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -592.987751771136 -593.058910082830 -0.071158311694 -593.199455141363 -0.140545058532 -592.971309426735 0.228145714627 -593.209331815551 -0.238022388816 -593.234885329384 -0.025553513833 -593.234959084732 -0.000073755348 -593.234969081835 -0.000009997104 -593.234970293966 -0.000001212130 -593.235056936854 -0.000086642889 -593.235057043354 -0.000000106500 -593.235057123432 -0.000000080078 -593.235057212718 -0.000000089286 -593.235057226408 -0.000000013690 -593.235057227391 -0.000000000983 -593.235057227447 -0.000000000057 -593.235057227454 -0.000000000007 -593.235057227 17 5.908614083486e+02 -2.849814488629e+03 9.330946898333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37667524e-02 7.93692583e-01 -1.57971187e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025853737 -0.002056196 0.005078268 -0.045810018 -0.014969106 -0.005340638 0.035538957 -0.015354335 0.011812187 -0.001050752 0.001856549 -0.010156657 -0.004438025 -0.007571987 0.009390097 -0.007984920 0.001247402 -0.007516602 0.008871342 0.005866373 0.006765347 -0.001897644 0.005277849 0.000352197 -0.004817592 -0.003944980 -0.000419334 -0.001199053 -0.000717459 0.000421622 0.001462045 -0.000809696 0.000849625 -0.013006211 0.005845353 -0.001667506 -0.000725085 -0.004318102 -0.000166055 0.000830368 0.000473549 0.002148384 -0.000509553 -0.000245895 0.003838984 -0.003761024 0.002374270 -0.004356558 0.000608637 0.001771559 -0.002722291 -0.002904268 0.003756595 -0.001065925 -0.002591996 -0.002851146 -0.001247895 0.005729175 0.006729960 0.001360068 0.003094033 -0.002630926 0.000397145 0.000379640 0.001185774 -0.004947538 -0.000994216 -0.001372836 -0.000632347 0.005425540 0.001754297 0.002100033 0.000543298 0.000740743 0.000121985 0.003353585 0.017962390 -0.004396595 0.045810018 0.008894155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.243663375346 -593.243679047968 -0.000015672622 -593.243678833535 0.000000214434 -593.243679107906 -0.000000274371 -593.243679117449 -0.000000009543 -593.243679119847 -0.000000002398 -593.243679119953 -0.000000000106 -593.243679119966 -0.000000000012 -593.243679119958 0.000000000008 -593.243679120 9 5.903174434604e+02 -2.828982007883e+03 9.229779104235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -18.792711 -18.788392 -14.037930 -9.968162 -9.940688 -9.911275 -9.911250 -9.909675 -9.906635 -9.905195 -9.904677 -9.904078 -9.896202 -0.969637 -0.964420 -0.798215 -0.778829 -0.714428 -0.680171 -0.665429 -0.645844 -0.587145 -0.562013 -0.530719 -0.493603 -0.483505 -0.441498 -0.437413 -0.420091 -0.404680 -0.392562 -0.386113 -0.379368 -0.374707 -0.359965 -0.353004 -0.340864 -0.332342 -0.328264 -0.313122 -0.304970 -0.300747 -0.292277 -0.282485 -0.229164 -0.223367 -0.209040 -0.192748 -0.041445 -0.036513 -0.023163 0.025074 0.031265 0.074208 0.083578 0.089683 0.097175 0.110493 0.124310 0.135159 0.141833 0.146378 0.150639 0.151906 0.156792 0.171854 0.179488 0.180757 0.189284 0.212877 0.216256 0.225760 0.243694 0.252867 0.275104 0.284857 0.291852 0.297946 0.308100 0.319854 0.321849 0.332324 0.340436 0.344835 0.362765 0.365198 0.371142 0.385560 0.401627 0.406427 0.412862 0.421472 0.428231 0.440830 0.444690 0.459416 0.479019 0.489583 0.495305 0.510764 0.517453 0.547078 0.562855 0.580657 0.590472 0.592947 0.618715 0.636056 0.650518 0.667239 0.679169 0.699725 0.713438 0.737630 0.760493 0.783754 0.847847 0.864444 0.887316 0.903473 0.910446 0.918176 0.953636 0.973649 0.989374 1.010124 1.044072 1.052829 1.071166 1.097606 1.107512 1.137101 1.165905 1.169306 1.195655 1.247183 1.284708 1.341422 1.364163 1.416003 1.471478 1.600691 1.715671 22.293098 22.460391 22.528181 22.573166 22.613408 22.630899 22.663369 22.676955 22.697264 22.777196 31.479525 41.445877 41.517907 29.117015 29.118794 22.048140 15.957522 15.955317 15.955388 15.955089 15.955157 15.955048 15.956805 15.956941 15.954716 15.955878 2.581929 2.478305 2.036149 1.551228 1.570331 1.601912 1.708106 1.505044 1.591367 1.462742 1.603306 1.445389 1.707790 1.380891 1.261687 1.438765 1.416983 1.240753 1.355401 1.177831 1.262352 1.309570 1.591978 1.315273 1.425108 1.635017 1.698344 1.432923 1.536886 1.516937 1.528727 1.134736 2.109460 2.017143 1.686545 1.383043 1.831343 1.703394 2.555084 1.466363 1.630958 1.276255 1.356836 1.491593 1.104331 1.235878 1.304645 1.506638 1.167174 1.241675 1.262000 1.293078 1.292168 1.313717 1.374518 1.421284 1.256701 1.207148 1.386530 1.286275 1.274660 1.290258 1.369351 1.372580 1.399905 1.432506 1.557596 1.524833 1.332838 1.858141 1.580361 1.660075 1.932900 1.718057 1.964456 2.016637 1.778791 1.675285 2.345776 1.764436 2.356156 1.879035 2.225082 1.995238 2.068793 2.028753 1.969035 2.036140 2.503658 2.269245 2.341187 2.282872 2.053707 2.884739 2.967193 2.252029 2.033673 2.394728 2.601518 2.630008 2.212709 2.306882 2.386525 2.879009 3.086513 3.004088 3.026985 2.940942 2.797926 2.889587 3.028475 2.684346 2.897904 3.056687 2.726613 2.914917 2.655386 2.548005 2.621891 2.645871 2.589293 2.804451 2.696348 2.673602 2.727386 3.475585 3.252048 3.090510 4.579319 5.072853 57.409111 57.418845 57.408746 57.408287 57.404993 57.390736 57.385771 57.382427 57.396681 57.382561 80.064801 105.852986 105.845679 5.903174434604D+02 PT1561.700S Fri Feb 2 14:56:15 2018 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 O O N C C C C C C C C C C H H H H H H H H H H H H H 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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 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 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 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 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 1.13231 0.85944 0.94870 0.89926 1.01952 1.13127 1.30216 0.27870 0.34437 0.51955 1.13253 0.85926 0.96335 0.93893 0.92603 1.13647 1.31135 0.26806 0.36670 0.54034 1.16030 0.82972 0.93469 0.81273 0.73174 1.10665 0.90193 0.02734 0.28026 0.29197 1.17427 0.81416 0.72141 0.70449 0.86030 0.93615 0.87371 0.07875 0.26742 0.14208 1.17430 0.81414 0.72740 0.66158 0.84449 0.94470 0.87677 0.07334 0.25109 0.13241 1.17438 0.81401 0.75304 0.39644 0.89320 0.90835 0.78318 -0.15368 -0.28252 0.18664 1.17449 0.81403 0.77633 0.33870 0.89863 0.86340 0.76323 -0.03898 0.01741 0.19233 1.17440 0.81404 0.75174 0.55156 0.90605 0.93168 0.77041 0.09082 0.16189 0.24502 1.17440 0.81405 0.75223 0.54911 0.91310 0.92927 0.76626 0.09968 0.12987 0.24695 1.17433 0.81416 0.74432 0.52993 0.91516 0.90508 0.81328 0.13015 0.08396 0.27418 1.17435 0.81412 0.74957 0.54015 0.91441 0.92311 0.79047 0.07061 0.13226 0.24006 1.17418 0.81435 0.72621 0.70246 0.93737 0.87348 0.92599 0.20517 0.17014 0.22698 1.17448 0.81406 0.77578 0.32318 0.75687 0.96063 0.80578 -0.00599 -0.07263 0.18922 0.51490 0.27157 0.51250 0.26025 0.51048 0.24607 0.51016 0.26491 0.51629 0.25352 0.51572 0.24660 0.51352 0.26981 0.51138 0.23906 0.50319 0.24952 0.50316 0.23691 0.51018 0.27206 0.48531 0.16265 0.48660 0.14854 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.435285 -0.443014 -0.077332 -0.572761 -0.500217 0.526951 0.200447 -0.397620 -0.374931 -0.384556 -0.349117 -0.756341 0.278620 0.213523 0.227246 0.243457 0.224929 0.230193 0.237674 0.216674 0.249565 0.247292 0.259930 0.217765 0.352045 0.364862 0.00000 1.28208535e-01 8.64865531e-01 -2.70081951e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3259 2.1983 -0.0686 2.2234 -74.3886 -68.9551 -80.8043 10.3498 2.1567 1.6180 0.3274 5.7609 -6.0883 10.3498 2.1567 1.6180 26.5996 -11.9552 -5.3819 2.5801 22.9965 15.2287 -1.7220 -1.8768 -1.6482 9.3382 -4179.5041 -480.3273 -182.5418 507.0935 23.4229 26.7719 17.7958 29.6132 15.3918 -691.9052 -818.8583 -122.3720 21.0467 5.9853 0.4885 0 -593.2436791 2.316E-9 1.517E-5 0.2434016,4.2831069,-4.5265085,7.6948299,1.6034895,1.2029284 C01 [X(C10H13N1O2)] 0.1282085 0.8648655 -0.0270082 @ -0.000008606 -0.000000297 0.000004133 0.000002354 -0.000009019 -0.000000995 -0.000001702 0.000015681 0.000006775 0.000005567 0.000014457 -0.000003697 -0.000001903 0.000003567 0.000014506 -0.000016543 -0.000016004 -0.000021852 -0.000014849 -0.000043825 0.000026881 -0.000000176 0.000010501 0.000013320 0.000001738 -0.000008717 -0.000009822 -0.000013730 0.000001098 -0.000001424 -0.000010535 -0.000010678 0.000002260 0.000035375 0.000030284 0.000043277 0.000045434 -0.000007135 0.000010271 -0.000006751 -0.000001256 -0.000012502 0.000002485 -0.000008890 0.000010765 -0.000002898 0.000007942 -0.000003019 -0.000003607 0.000005758 0.000002577 -0.000000479 0.000005439 -0.000004025 -0.000006735 -0.000004393 0.000004241 0.000009544 0.000003511 0.000000822 0.000005445 -0.000007486 0.000006345 -0.000020150 0.000021691 -0.000027341 -0.000015162 -0.000015337 -0.000024085 0.000012656 -0.000005722 -0.000025060 -0.000005578 -0.000015234 -0.000003361 0.000008807 0.000034064 -0.000008989 166.11249999999995 AuxInfo=1/0/N:12,5,4,8,9,10,11,7,6,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:26OON2CCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s6;s6;s8;s9;s7;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239901 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,5,4,8,9,10,11,7,6,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:26OON2CCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s6;s6;s8;s9;s7;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13391.inp" -scrdir="/scratch/" chk=000239901-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 000239901 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 16 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000103 0.000035 0.108923 0.033838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.204471e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 722.4429295668 156 364 156 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:12,5,4,8,9,10,11,7,6,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:26OON2CCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s6;s6;s8;s9;s7;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.110493 0.000000 8.694389 1.481592 0.000000 5.773888 4.650811 3.472922 0.000000 6.491998 3.710092 2.395364 1.563117 0.000000 4.253520 6.046969 4.744559 1.521101 2.555716 0.000000 7.985830 2.298877 1.317122 2.562370 1.516762 3.907345 0.000000 3.753233 7.037302 5.798821 2.560513 3.452735 1.416675 4.777563 0.000000 3.699058 6.636564 5.245278 2.558222 3.346413 1.420778 4.711558 2.431450 0.000000 2.480168 8.335828 7.029924 3.864574 4.672526 2.467508 6.084264 1.413069 2.818702 0.000000 2.403971 7.994215 6.573826 3.860884 4.591738 2.469263 6.029405 2.822165 1.408623 2.453009 0.000000 8.755198 2.695468 2.507840 3.241391 2.625473 4.633976 1.512877 5.206222 5.706686 6.589875 6.992587 0.000000 1.408159 8.752672 7.358660 4.367346 5.135269 2.846669 6.613159 2.442427 2.437230 1.415011 1.413928 7.367863 0.000000 6.263281 4.838334 3.905713 1.106832 2.192300 2.165987 2.784266 2.691327 3.431632 4.089409 4.612519 2.901232 4.869583 0.000000 6.245504 4.468605 3.372498 1.106486 2.177449 2.171367 2.785166 3.402587 2.737035 4.593850 4.118217 3.567822 4.873219 1.779480 0.000000 6.334984 3.921048 2.450506 2.192580 1.104578 2.796237 2.149980 3.868329 3.104955 4.883137 4.296454 3.531991 5.053699 3.100740 2.517688 0.000000 6.322912 4.354425 3.153329 2.185441 1.108427 2.770246 2.156166 3.233612 3.710614 4.382560 4.747014 2.871655 5.021230 2.539845 3.086552 1.785099 0.000000 4.644224 6.956030 5.859134 2.767688 3.569140 2.177277 4.687378 1.097060 3.429532 2.170160 3.919181 4.799484 3.432622 2.475962 3.720525 4.241788 3.183314 0.000000 4.568080 6.209376 4.835107 2.760224 3.379980 2.179772 4.562787 3.428114 1.097024 3.915690 2.165459 5.722297 3.427422 3.768141 2.554397 2.910125 4.003142 4.340345 0.000000 2.746189 9.146941 7.888967 4.741444 5.501264 3.458861 6.860645 2.182015 3.916839 1.098153 3.449823 7.205427 2.186533 4.787071 5.538839 5.803381 5.061577 2.498586 5.013824 0.000000 2.596199 8.606570 7.174294 4.747260 5.391531 3.466895 6.788729 3.916035 2.190346 3.436103 1.094031 7.863146 2.166441 5.576492 4.844109 4.925343 5.623406 5.012984 2.515536 4.342729 0.000000 9.130046 2.876330 2.945344 3.444312 3.256550 4.917623 2.167882 5.548357 5.973838 6.960165 7.303685 1.106842 7.725644 2.955557 3.509837 4.145172 3.708221 5.139287 5.926275 7.593505 8.159844 0.000000 9.701744 2.476243 2.760136 4.289365 3.444479 5.650067 2.161642 6.189478 6.683166 7.546481 7.957039 1.103966 8.331416 3.993778 4.596597 4.216642 3.564391 5.745620 6.656666 8.123774 8.804953 1.769273 0.000000 8.269436 3.764514 3.382737 3.137863 2.701367 4.331502 2.166918 4.614063 5.568058 5.975100 6.742959 1.102570 6.911335 2.574302 3.746884 3.749967 2.586270 4.033876 5.794555 6.464837 7.699439 1.794512 1.804285 0.000000 0.989298 10.630654 9.242966 6.229284 6.950869 4.725421 8.433405 3.942422 4.419989 2.541576 3.244593 9.074533 1.987281 6.581827 6.805048 6.907669 6.657504 4.661487 5.374046 2.385099 3.567974 9.467655 10.007290 8.482762 0.000000 10.578991 0.991408 1.941711 5.309928 4.333359 6.634922 3.072425 7.716638 7.053092 8.961865 8.389008 3.670988 9.254676 5.631514 5.022609 4.315071 5.026127 7.733611 6.501069 9.823351 8.899235 3.832463 3.424043 4.725635 11.159596 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,5,4,8,9,10,11,7,6,13,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:26OON2CCC3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s6;s6;s8;s9;s7;s1s10s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6869369 0.2666852 0.2501319 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= 5460 NPrTT= 27807 LenC2= 4909 LenP2D= 16662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.52D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.009215884784 -593.070041312321 -0.060825427538 -593.202907424256 -0.132866111935 -592.932291353441 0.270616070815 -593.214098853833 -0.281807500393 -593.243515905154 -0.029417051320 -593.243597601963 -0.000081696810 -593.243603731725 -0.000006129761 -593.243605449371 -0.000001717646 -593.243664637565 -0.000059188194 -593.243664584419 0.000000053147 -593.243664765251 -0.000000180833 -593.243664813933 -0.000000048682 -593.243664823253 -0.000000009320 -593.243664823529 -0.000000000275 -593.243664823560 -0.000000000031 -593.243664823555 0.000000000005 -593.243664824 17 5.903175839493e+02 -2.828982244025e+03 9.229780656850e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 3.12D+02 8.77D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 9.09D+01 2.07D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 3.55D-01 7.66D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.03D-04 8.16D-04. 46 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.37D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.48D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 8.47D-16 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.561 -8.501 121.453 11.974 -2.795 68.544 305.608 -20.839 250.075 32.334 -9.159 110.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971S Fri Feb 2 15:01:44 2018 -18.79271 -18.78839 -14.03793 -9.96816 -9.94068 -9.91127 -9.91124 -9.90967 -9.90663 -9.90519 -9.90467 -9.90407 -9.89620 -0.96963 -0.96442 -0.79821 -0.77883 -0.71443 -0.68017 -0.66543 -0.64584 -0.58714 -0.56201 -0.53072 -0.49360 -0.48350 -0.44150 -0.43741 -0.42009 -0.40468 -0.39256 -0.38611 -0.37936 -0.37471 -0.35996 -0.35300 -0.34086 -0.33234 -0.32826 -0.31312 -0.30497 -0.30075 -0.29228 -0.28248 -0.22916 -0.22336 -0.20904 -0.19274 -0.04144 -0.03651 -0.02316 0.02508 0.03127 0.07421 0.08359 0.08969 0.09718 0.11050 0.12432 0.13516 0.14183 0.14638 0.15065 0.15191 0.15680 0.17186 0.17950 0.18076 0.18929 0.21289 0.21625 0.22577 0.24370 0.25287 0.27513 0.28487 0.29189 0.29795 0.30810 0.31985 0.32187 0.33233 0.34045 0.34484 0.36276 0.36520 0.37117 0.38557 0.40164 0.40643 0.41290 0.42148 0.42825 0.44084 0.44470 0.45943 0.47903 0.48960 0.49533 0.51074 0.51747 0.54708 0.56287 0.58068 0.59046 0.59296 0.61871 0.63607 0.65055 0.66726 0.67917 0.69973 0.71344 0.73765 0.76049 0.78376 0.84786 0.86444 0.88732 0.90348 0.91046 0.91818 0.95363 0.97365 0.98937 1.01013 1.04410 1.05284 1.07115 1.09760 1.10751 1.13710 1.16593 1.16931 1.19567 1.24718 1.28470 1.34143 1.36417 1.41600 1.47149 1.60069 1.71568 22.29310 22.46040 22.52819 22.57317 22.61341 22.63090 22.66337 22.67696 22.69727 22.77720 31.47953 41.44588 41.51791 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.435295 -0.443028 -0.077370 -0.572733 -0.500275 0.527117 0.200601 -0.397682 -0.374970 -0.384673 -0.349042 -0.756385 0.278647 0.213505 0.227228 0.243462 0.224928 0.230185 0.237674 0.216697 0.249544 0.247273 0.259925 0.217761 0.352041 0.364864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.083254 -0.078164 -0.077370 -0.132001 -0.031884 0.527117 0.200601 -0.167497 -0.137296 -0.167976 -0.099499 -0.031426 0.278647 0.00000 -1.35267612e-01 8.62980627e-01 -4.62950889e-02 1.84561416e+02 -8.50113493e+00 1.21453404e+02 1.19737294e+01 -2.79494790e+00 6.85436231e+01 -15.5182 -0.0009 -0.0008 -0.0007 5.5985 9.3757 23.3836 37.4728 54.3950 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 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 20.8386 37.2134 54.3174 62.5278 89.3881 143.5270 182.0017 277.3740 294.7687 314.7777 351.4656 359.5824 381.2537 407.2377 411.4648 420.7589 478.9561 517.1342 535.0258 613.0043 637.2737 717.0810 757.4340 781.7652 801.4546 810.6284 826.0864 842.9345 879.0542 930.0469 961.6886 972.6970 995.7363 1004.9784 1023.0167 1034.6166 1099.8766 1141.9528 1147.4144 1178.7108 1215.7477 1233.5472 1246.6157 1263.4286 1274.6933 1307.2493 1319.6320 1334.7955 1385.3086 1391.8535 1426.4502 1454.0166 1456.6792 1467.1606 1484.4273 1505.7588 1598.3871 1613.9570 1627.5222 2980.8296 2986.1464 2990.6758 3039.9265 3068.5945 3070.6922 3104.7235 3108.3006 3125.0747 3133.5259 3169.1340 3570.0397 3581.6974 3.4183 4.2871 5.1222 1.5589 1.8622 3.8472 5.5319 3.2154 2.6525 6.0984 1.1069 3.5129 2.6896 2.9503 2.6465 1.5180 4.2826 3.1519 2.5056 3.9368 6.7465 3.7058 4.2028 1.2410 2.0168 2.1694 2.3095 2.4749 4.6318 1.3982 1.3668 1.5467 2.6256 2.6491 1.8606 1.7957 1.4231 1.3474 1.1881 1.1106 2.2200 1.7029 2.8987 1.3185 1.2744 1.6059 1.3007 1.5909 1.2257 5.8476 2.8201 1.0546 1.1092 1.0721 1.1029 2.7756 6.4358 6.4881 6.4807 1.0604 1.0385 1.0605 1.1000 1.0950 1.1007 1.1012 1.0872 1.0901 1.0962 1.0952 1.0674 1.0660 0.0009 0.0035 0.0089 0.0036 0.0088 0.0467 0.1080 0.1458 0.1358 0.3560 0.0806 0.2676 0.2303 0.2883 0.2640 0.1583 0.5788 0.4966 0.4226 0.8716 1.6143 1.1227 1.4206 0.4469 0.7632 0.8399 0.9286 1.0361 2.1088 0.7126 0.7448 0.8622 1.5338 1.5764 1.1473 1.1325 1.0143 1.0353 0.9216 0.9091 1.9333 1.5267 2.6541 1.2401 1.2201 1.6169 1.3345 1.6700 1.3859 6.6745 3.3809 1.3136 1.3867 1.3598 1.4319 3.7079 9.6876 9.9575 10.1141 5.5511 5.4560 5.5886 5.9891 6.0751 6.1150 6.2543 6.1887 6.2723 6.3420 6.4810 8.0152 8.0571 0.2225 0.0997 0.0852 0.6044 0.1282 0.0418 0.2990 0.2292 3.5587 1.9794 147.9545 0.1070 16.1100 12.0032 11.7330 105.2887 34.7482 42.6017 10.6988 16.4701 0.8015 0.2535 19.6680 2.9364 36.6117 19.2025 12.2687 26.7002 104.9509 0.8296 0.1731 0.7285 1.6676 8.7982 41.9151 3.3416 14.0598 266.7554 9.8012 5.9076 1.4402 67.0795 25.4207 9.1076 0.5610 10.6381 13.0340 0.5420 37.1806 14.8541 11.5040 14.8967 4.6715 16.6955 9.1658 103.4909 9.6400 5.0203 27.4759 2.5739 11.6462 48.6819 6.4933 9.2620 26.8819 18.7343 18.6447 19.0012 14.9041 6.2387 44.2557 38.0109 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.02 0.00 0.00 0.11 0.00 -0.04 0.14 0.00 0.05 -0.03 0.00 -0.06 -0.01 0.00 0.03 -0.02 0.00 -0.03 -0.02 -0.05 0.04 0.15 0.05 0.00 -0.17 -0.06 0.03 0.17 0.05 -0.01 -0.16 0.01 0.01 -0.21 0.00 0.00 0.01 0.01 0.08 -0.12 0.00 0.11 0.02 0.01 -0.10 0.09 0.00 -0.14 -0.08 -0.09 0.06 0.26 0.09 -0.01 -0.30 -0.10 0.04 0.30 0.09 -0.04 -0.27 0.14 0.12 -0.25 -0.06 -0.02 -0.34 -0.03 -0.02 -0.21 -0.04 -0.01 0.15 0.00 -0.02 0.26 -0.03 0.17 -0.02 0.08 0.20 0.01 0.10 0.04 0.05 0.00 -0.21 0.03 0.00 -0.17 0.02 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