Gaussian 09 GINC-KIMIK2029 CBGUSER 000244133 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:9,14,12,15,11,7,6,10,13,8,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25OO1O1N2NCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s6;s8;s10;s10;s5s11;s12;s13s14;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29747.inp" -scrdir="/scratch/" chk=000244133.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 000244133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 6 8 5 5 7 8 13 7 9 16 17 18 10 19 20 21 11 12 13 22 14 23 15 15 24 25 1.4826 1.4058 1.2207 1.2185 1.4818 1.3014 1.481 1.5569 1.5121 1.1075 1.1093 1.1098 1.4658 1.0994 1.0991 1.0964 1.4029 1.4068 1.4015 1.101 1.3976 1.096 1.4046 1.3956 1.0912 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 3 1 1 1 7 7 9 4 4 4 6 6 17 1 1 4 6 6 6 19 19 20 8 8 11 10 10 13 10 10 14 5 5 11 12 12 15 13 13 14 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 8 3 13 13 7 9 16 9 16 16 6 17 18 17 18 18 4 10 10 19 20 21 20 21 21 11 12 12 13 22 22 14 23 23 11 15 15 15 24 24 14 25 25 107.0753 108.7941 124.9799 117.3036 117.7165 103.4726 107.2112 103.7258 114.7116 113.3411 113.0434 105.1281 109.5735 109.4603 112.6504 113.1625 106.8371 115.465 114.6358 129.8976 111.0421 111.8556 111.7493 106.3559 107.7325 107.8481 119.6561 120.0271 120.3168 118.6217 120.8645 120.5138 120.1468 119.2806 120.5726 119.3726 119.1389 121.4885 120.2597 119.8998 119.8405 119.1665 119.7268 121.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 8 8 8 7 7 2 2 3 3 1 1 1 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 4 4 8 8 12 12 8 8 11 11 10 10 22 22 10 10 23 23 5 5 11 11 12 12 24 24 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 8 8 7 7 7 8 8 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 9 16 4 10 6 17 18 1 10 11 15 11 15 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 13 22 13 22 14 23 14 23 5 15 5 15 15 24 15 24 14 25 14 25 13 25 13 25 2.501 -119.1163 121.0499 -1.996 178.4224 1.2104 -120.09 123.0587 0.4443 179.9487 -179.9722 0.0248 0.0431 -179.9599 -2.2493 117.0163 -121.6578 114.1862 -126.5482 -5.2223 -113.9105 5.3551 126.681 -56.5781 62.0677 -176.8977 -170.8483 -52.2026 68.832 57.1066 175.7524 -63.213 179.4545 -0.5479 -0.0532 179.9444 179.9811 -0.016 -0.0165 179.9864 -179.999 0.0102 -0.0014 -179.9923 -179.9765 0.0265 0.0206 -179.9764 0.0099 -179.98 -179.9993 0.0107 179.9847 -0.0162 -0.0183 179.9809 -0.0003 -179.9994 179.9897 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5481 LenP2D= 18619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.57D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00593 0.00621 0.01193 0.01631 0.01781 0.01884 0.02030 0.02046 0.02060 0.02062 0.02090 0.02113 0.02134 0.02572 0.03952 0.04775 0.05194 0.05684 0.05792 0.05838 0.08094 0.09907 0.10996 0.11128 0.15312 0.15719 0.15877 0.15983 0.16000 0.16005 0.16023 0.16494 0.20056 0.21409 0.22214 0.23324 0.23749 0.24993 0.24996 0.25132 0.25529 0.26288 0.26689 0.30056 0.31594 0.32641 0.32683 0.32858 0.33362 0.33596 0.33787 0.34068 0.34102 0.34201 0.34656 0.35233 0.35947 0.37066 0.41333 0.41826 0.42562 0.45047 0.45247 0.46285 0.50358 0.63148 0.65607 0.95576 RFO step: Lambda=-1.52803224D-07. 1 2 3 0.00164113 0.00000184 0.00000000 0.00000107 0.00000012 0.00000012 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 A43 A44 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 2.86710 2.67583 2.44077 2.43701 2.82869 2.47137 2.81066 2.96574 2.88918 2.08466 2.08779 2.08814 2.78748 2.08501 2.08716 2.09007 2.67594 2.68281 2.65793 2.06572 2.66985 2.06677 2.67207 2.66306 2.06813 2.06543 1.84253 1.86809 2.16542 2.05601 2.06175 1.79530 1.89769 1.84052 2.00383 1.96671 1.94475 1.85501 1.90088 1.91003 1.96356 1.95053 1.88301 2.05614 2.02445 2.20259 1.93774 1.93294 1.91850 1.89387 1.88844 1.89110 2.08017 2.10838 2.09463 2.06736 2.10299 2.11284 2.09825 2.07609 2.10884 2.07332 2.07115 2.13872 2.10273 2.09160 2.08886 2.06468 2.08540 2.13310 0.10478 -2.02688 2.16890 -0.06546 3.08134 0.07986 -2.03964 2.18886 -0.01072 3.12507 -3.14137 0.00019 0.00042 -3.14121 -0.11248 1.96642 -2.19521 1.94582 -2.25845 -0.13690 -2.08575 -0.00684 2.11471 -0.99351 1.11169 -3.08237 -2.99304 -0.88784 1.20128 1.02767 3.13287 -1.06119 3.13307 -0.00794 -0.00282 3.13936 3.14127 -0.00015 -0.00090 3.14086 3.14076 -0.00026 -0.00024 -3.14126 -3.14032 0.00131 0.00111 -3.14045 0.00105 -3.14090 -3.14113 0.00011 3.14110 -0.00082 -0.00052 3.14074 -0.00067 3.14126 3.14128 0.00002 -0.00009 0.00007 0.00002 0.00002 -0.00002 -0.00005 0.00015 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00007 0.00000 -0.00005 0.00001 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00009 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 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 0.00010 0.00014 0.00004 0.00004 0.00009 0.00002 0.00058 0.00000 0.00015 -0.00002 0.00004 -0.00002 0.00008 -0.00003 0.00000 0.00004 0.00007 0.00004 -0.00008 -0.00001 0.00000 0.00000 -0.00008 0.00008 0.00001 -0.00002 -0.00004 0.00002 0.00009 -0.00004 -0.00005 -0.00008 -0.00004 -0.00006 -0.00006 0.00014 0.00007 -0.00008 -0.00009 0.00021 -0.00012 0.00002 0.00006 -0.00009 0.00012 -0.00003 -0.00007 0.00012 -0.00016 0.00006 0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00006 0.00000 -0.00002 0.00002 -0.00009 -0.00005 0.00014 0.00003 0.00001 -0.00004 -0.00010 0.00011 -0.00002 0.00177 0.00190 0.00187 -0.00100 -0.00087 0.00150 0.00174 0.00160 -0.00035 -0.00049 0.00027 0.00025 -0.00038 -0.00041 -0.00199 -0.00221 -0.00221 -0.00211 -0.00234 -0.00234 -0.00193 -0.00216 -0.00215 0.00052 0.00063 0.00062 0.00068 0.00080 0.00078 0.00046 0.00058 0.00056 -0.00061 -0.00062 -0.00047 -0.00048 -0.00004 -0.00001 -0.00004 0.00000 0.00005 0.00001 0.00004 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00018 0.00006 -0.00006 -0.00006 -0.00013 -0.00006 0.00014 -0.00001 -0.00003 -0.00003 0.00002 -0.00007 -0.00017 -0.00002 -0.00006 -0.00001 0.00000 -0.00006 -0.00009 0.00002 -0.00006 0.00001 -0.00009 0.00001 -0.00001 0.00000 -0.00015 -0.00007 0.00012 -0.00008 -0.00004 0.00004 -0.00002 0.00001 -0.00013 0.00015 -0.00003 -0.00005 -0.00020 -0.00003 0.00004 0.00010 0.00012 0.00007 -0.00015 0.00008 -0.00005 -0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00006 0.00004 -0.00020 0.00007 0.00012 0.00006 -0.00004 -0.00002 -0.00011 -0.00015 0.00025 -0.00003 0.00000 0.00003 -0.00013 0.00008 0.00004 0.00109 0.00122 0.00127 -0.00061 -0.00074 0.00092 0.00101 0.00100 -0.00022 -0.00007 -0.00027 -0.00028 0.00018 0.00018 -0.00123 -0.00148 -0.00122 -0.00130 -0.00155 -0.00129 -0.00132 -0.00157 -0.00131 0.00046 0.00046 0.00046 0.00050 0.00050 0.00050 0.00044 0.00044 0.00044 -0.00036 -0.00034 -0.00051 -0.00048 0.00007 0.00001 0.00005 -0.00001 -0.00008 0.00002 -0.00005 0.00005 -0.00004 -0.00004 0.00002 0.00002 0.00006 0.00006 -0.00005 -0.00005 0.00004 0.00001 0.00004 0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00008 0.00020 -0.00002 -0.00002 -0.00003 -0.00004 0.00072 -0.00001 0.00011 -0.00004 0.00005 -0.00008 -0.00009 -0.00005 -0.00006 0.00003 0.00007 -0.00002 -0.00017 0.00000 -0.00007 0.00001 -0.00017 0.00009 0.00000 -0.00002 -0.00019 -0.00005 0.00021 -0.00012 -0.00009 -0.00004 -0.00006 -0.00005 -0.00019 0.00029 0.00004 -0.00013 -0.00029 0.00018 -0.00008 0.00013 0.00018 -0.00002 -0.00003 0.00005 -0.00012 0.00009 -0.00015 0.00010 0.00006 0.00002 0.00003 -0.00004 0.00002 -0.00024 0.00006 0.00018 0.00006 -0.00005 -0.00001 -0.00019 -0.00020 0.00039 0.00000 0.00001 -0.00001 -0.00022 0.00020 0.00002 0.00286 0.00313 0.00314 -0.00160 -0.00161 0.00243 0.00275 0.00260 -0.00057 -0.00057 0.00000 -0.00003 -0.00020 -0.00023 -0.00322 -0.00370 -0.00343 -0.00341 -0.00389 -0.00362 -0.00325 -0.00373 -0.00347 0.00098 0.00109 0.00108 0.00118 0.00130 0.00128 0.00090 0.00102 0.00100 -0.00098 -0.00096 -0.00098 -0.00096 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00003 -0.00002 0.00005 -0.00005 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00006 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00000 2.86702 2.67604 2.44074 2.43699 2.82866 2.47134 2.81138 2.96573 2.88929 2.08462 2.08784 2.08806 2.78740 2.08496 2.08710 2.09010 2.67600 2.68279 2.65776 2.06572 2.66979 2.06678 2.67190 2.66315 2.06813 2.06541 1.84234 1.86804 2.16563 2.05589 2.06166 1.79526 1.89763 1.84047 2.00364 1.96700 1.94479 1.85489 1.90059 1.91021 1.96348 1.95066 1.88319 2.05612 2.02441 2.20264 1.93762 1.93303 1.91836 1.89397 1.88850 1.89111 2.08020 2.10834 2.09464 2.06712 2.10305 2.11302 2.09831 2.07604 2.10883 2.07312 2.07095 2.13911 2.10273 2.09161 2.08885 2.06446 2.08560 2.13313 0.10764 -2.02375 2.17204 -0.06707 3.07973 0.08229 -2.03689 2.19146 -0.01129 3.12451 -3.14137 0.00016 0.00022 -3.14143 -0.11570 1.96273 -2.19864 1.94241 -2.26234 -0.14052 -2.08901 -0.01058 2.11125 -0.99253 1.11278 -3.08129 -2.99186 -0.88655 1.20257 1.02857 3.13388 -1.06019 3.13209 -0.00890 -0.00380 3.13840 3.14130 -0.00015 -0.00089 3.14084 3.14072 -0.00024 -0.00026 -3.14122 -3.14036 0.00129 0.00109 -3.14044 0.00108 -3.14088 -3.14116 0.00007 3.14116 -0.00079 -0.00049 3.14075 -0.00070 3.14125 3.14125 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000026 0.006663 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.335624e-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 1 1 2 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 6 8 5 5 7 8 13 7 9 16 17 18 10 19 20 21 11 12 13 22 14 23 15 15 24 25 1.5172 1.416 1.2916 1.2896 1.4969 1.3078 1.4873 1.5694 1.5289 1.1032 1.1048 1.105 1.4751 1.1033 1.1045 1.106 1.416 1.4197 1.4065 1.0931 1.4128 1.0937 1.414 1.4092 1.0944 1.093 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 2 2 3 1 1 1 7 7 9 4 4 4 6 6 17 1 1 4 6 6 6 19 19 20 8 8 11 10 10 13 10 10 14 5 5 11 12 12 15 13 13 14 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 8 3 13 13 7 9 16 9 16 16 6 17 18 17 18 18 4 10 10 19 20 21 20 21 21 11 12 12 13 22 22 14 23 23 11 15 15 15 24 24 14 25 25 105.5694 107.0338 124.0694 117.8009 118.1297 102.8632 108.7295 105.4541 114.811 112.6844 111.4261 106.2845 108.9127 109.4368 112.5036 111.7573 107.8887 117.808 115.9923 126.1989 111.0241 110.7492 109.9222 108.5108 108.1996 108.3519 119.1851 120.8016 120.0133 118.451 120.4925 121.0566 120.2209 118.9513 120.8278 118.7922 118.668 122.5397 120.4776 119.8396 119.6828 118.2974 119.4848 122.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 6 6 8 8 8 7 7 2 2 3 3 1 1 1 9 9 9 16 16 16 1 1 1 7 7 7 16 16 16 1 1 4 4 8 8 12 12 8 8 11 11 10 10 22 22 10 10 23 23 5 5 11 11 12 12 24 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 8 8 7 7 7 8 8 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 9 16 4 10 6 17 18 1 10 11 15 11 15 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 11 12 11 12 13 22 13 22 14 23 14 23 5 15 5 15 15 24 15 24 14 25 14 25 13 25 13 6.0036 -116.1318 124.2687 -3.7508 176.5477 4.5757 -116.8628 125.4124 -0.6141 179.0534 -179.9873 0.011 0.0238 -179.9779 -6.4449 112.6678 -125.776 111.4874 -129.3999 -7.8437 -119.5048 -0.3921 121.1641 -56.9237 63.6952 -176.6067 -171.4885 -50.8696 68.8285 58.8813 179.5002 -60.8017 179.5114 -0.4549 -0.1613 179.8723 179.9815 -0.0089 -0.0518 179.9578 179.9521 -0.0151 -0.014 -179.9811 -179.9268 0.0749 0.0635 -179.9347 0.0602 -179.9603 -179.9733 0.0063 179.9718 -0.0468 -0.03 179.9514 -0.0385 179.9807 179.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:9,14,12,15,11,7,6,10,13,8,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25OO1O1N2NCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s6;s8;s10;s10;s5s11;s12;s13s14;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.138951 0.000000 6.401104 2.163375 0.000000 2.289814 6.518005 5.153235 0.000000 6.167091 1.220660 1.218513 5.352150 0.000000 1.482637 8.348671 7.335463 2.413308 7.291180 0.000000 2.387029 7.986103 6.623804 1.481814 6.829309 1.556946 0.000000 1.405785 6.030041 5.073496 1.301443 4.968845 2.323454 2.265419 0.000000 2.410715 9.183894 8.248281 3.489717 8.164726 1.512141 2.584396 3.357101 0.000000 2.417139 4.722239 4.139813 2.507858 3.768383 3.684011 3.712189 1.465762 4.574077 0.000000 3.711470 3.572304 2.738837 3.002821 2.488694 4.803126 4.441638 2.480260 5.721936 1.402948 0.000000 2.756418 4.941212 4.955584 3.733598 4.265424 4.227246 4.698668 2.488233 4.930653 1.406808 2.437194 0.000000 4.827885 2.311227 2.314451 4.400312 1.480977 6.060607 5.824199 3.755996 6.912333 2.411683 1.401501 2.784474 0.000000 4.153779 4.122898 4.727866 4.929954 3.766165 5.624387 6.025223 3.770514 6.283419 2.430514 2.816904 1.397632 2.414800 0.000000 5.020060 2.728568 3.574580 5.207861 2.488403 6.417670 6.508204 4.273174 7.165572 2.807430 2.448207 2.422136 1.404637 1.395562 0.000000 2.050374 8.930054 7.976272 3.152069 7.899595 1.107514 2.239877 3.018715 2.196411 4.281516 5.434552 4.682141 6.646066 6.056432 6.923259 0.000000 3.145577 8.480173 7.016817 2.127811 7.309215 2.232657 1.109263 3.011106 3.384477 4.391196 5.010363 5.403790 6.388606 6.702510 7.132600 2.424817 0.000000 3.183485 8.485268 7.011844 2.126756 7.311988 2.239408 1.109773 3.029189 2.651481 4.409038 5.018148 5.429753 6.398337 6.726860 7.150038 3.038185 1.781909 0.000000 2.638110 9.475781 8.768487 4.277582 8.541071 2.165451 3.530051 3.845997 1.099434 4.858130 6.132499 4.899172 7.196414 6.193751 7.237082 2.536381 4.284088 3.731252 0.000000 2.694905 8.785500 7.838379 3.423314 7.776732 2.175324 2.808680 3.320251 1.099108 4.408125 5.434799 4.831698 6.588597 6.109932 6.891029 3.114162 3.797743 2.599361 1.759934 0.000000 3.388035 10.148114 9.082419 4.130552 9.090284 2.171914 2.932305 4.252279 1.096363 5.562028 6.644050 5.999237 7.889684 7.363053 8.215496 2.582956 3.508442 2.750919 1.773421 1.774462 0.000000 4.098543 3.918141 2.442011 2.721599 2.708615 4.912044 4.200358 2.713003 5.875921 2.182955 1.100998 3.440144 2.177925 3.917872 3.444623 5.581828 4.664273 4.662289 6.460519 5.558797 6.681711 0.000000 2.367089 6.017096 6.028183 3.994658 5.361393 3.820675 4.641398 2.694582 4.384394 2.165311 3.424057 1.096011 3.880424 2.170915 3.418376 4.161240 5.360908 5.392713 4.151547 4.427259 5.457010 4.338120 0.000000 4.779012 4.788565 5.691105 5.871185 4.643536 6.259378 6.852557 4.646183 6.805611 3.418894 3.908108 2.159767 3.406287 1.091209 2.157274 6.608518 7.538707 7.566818 6.548029 6.676777 7.895113 5.009081 2.499047 0.000000 6.090339 2.413443 3.899997 6.284515 2.691173 7.502918 7.601051 5.369433 8.220525 3.903672 3.434349 3.422587 2.168487 2.174997 1.096381 7.989643 8.213148 8.230397 8.246605 7.923018 9.280064 4.339096 4.334223 2.504973 0.000000 1.5210410 0.2935749 0.2519545 -10.00175 -9.97489 -9.97296 -9.95052 -9.94234 -9.93987 -9.93971 -9.93604 -9.93462 -9.90279 -1.17488 -1.00836 -1.00466 -0.84376 -0.82798 -0.76194 -0.73694 -0.71295 -0.64963 -0.64478 -0.60102 -0.56671 -0.55547 -0.51322 -0.50462 -0.49703 -0.46619 -0.45986 -0.45724 -0.44655 -0.43208 -0.41432 -0.40601 -0.39460 -0.38063 -0.37098 -0.36043 -0.35280 -0.34456 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31.54148 41.46796 41.54253 41.59382 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 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 -18.80290 -18.79878 -18.79832 -14.22325 -14.00214 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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 1.13239 0.85927 0.94884 0.90959 0.96334 1.16278 1.29499 0.16971 0.37894 0.47855 1.13260 0.85893 0.98206 0.90720 1.01372 1.29143 1.04466 0.21752 0.38198 0.35417 1.13260 0.85892 0.98298 0.90588 1.36948 0.93789 1.04185 0.42429 0.17095 0.35031 1.15979 0.83028 0.88418 0.76452 0.95078 1.06133 0.89487 0.06950 0.19743 0.27247 1.15949 0.83052 0.90118 0.56077 1.01051 0.99131 0.98266 0.13901 0.09891 0.29202 1.17448 0.81401 0.75240 0.53067 0.75032 0.84342 0.94691 0.02516 0.06865 0.12045 1.17433 0.81416 0.73707 0.66202 0.78970 0.89402 0.96061 0.09630 0.12786 0.25849 1.17451 0.81377 0.79489 0.29345 0.87383 0.84370 0.80126 -0.01634 0.12585 0.19814 1.17421 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29.2012 -861.9985 -705.7743 -179.3920 7.3449 29.7043 12.7407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:9,14,12,15,11,7,6,10,13,8,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25OO1O1N2NCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s6;s8;s10;s10;s5s11;s12;s13s14;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.258106 0.000000 6.457781 2.279803 0.000000 2.333055 6.524360 5.072923 0.000000 6.211959 1.291597 1.289609 5.282286 0.000000 1.517204 8.453410 7.346102 2.453802 7.314412 0.000000 2.413529 8.012981 6.548483 1.496880 6.777239 1.569403 0.000000 1.415990 6.118292 5.103193 1.307795 4.984489 2.336705 2.257850 0.000000 2.475700 9.283661 8.241161 3.517348 8.179907 1.528889 2.610415 3.376430 0.000000 2.451858 4.806282 4.189694 2.482897 3.784265 3.723151 3.704474 1.475073 4.621438 0.000000 3.749369 3.646712 2.774413 2.943522 2.491100 4.826129 4.403373 2.493618 5.741073 1.416045 0.000000 2.823123 5.015665 5.024173 3.744565 4.283585 4.318703 4.736831 2.517142 5.048865 1.419681 2.455976 0.000000 4.876729 2.381668 2.384092 4.347408 1.487337 6.100529 5.795193 3.774017 6.953134 2.425113 1.406515 2.796254 0.000000 4.235905 4.178231 4.807071 4.935276 3.781068 5.729383 6.064763 3.810387 6.416781 2.455751 2.839119 1.412826 2.423746 0.000000 5.103334 2.769822 3.653490 5.194511 2.495879 6.507974 6.526390 4.317247 7.271074 2.842191 2.473293 2.449832 1.413999 1.409229 0.000000 2.100200 9.105293 8.049327 3.220417 7.989840 1.103155 2.239496 3.070156 2.187851 4.374891 5.516567 4.831412 6.752111 6.227888 7.083446 0.000000 3.134055 8.465113 6.903808 2.129157 7.218940 2.238503 1.104809 2.974219 3.420945 4.346236 4.937513 5.397394 6.319740 6.694969 7.104992 2.417708 0.000000 3.222326 8.507556 6.917660 2.136000 7.254641 2.229281 1.104998 3.035045 2.650409 4.413564 4.982947 5.484107 6.372268 6.780984 7.176506 2.991928 1.786509 0.000000 2.706893 9.630145 8.818987 4.319609 8.608991 2.182941 3.558832 3.882188 1.103338 4.937758 6.192637 5.056098 7.285517 6.376458 7.394653 2.537770 4.316068 3.735012 0.000000 2.758876 8.839642 7.780761 3.406908 7.746570 2.180333 2.808724 3.317040 1.104475 4.427911 5.414831 4.930638 6.590402 6.219797 6.963712 3.104771 3.807157 2.587515 1.791925 0.000000 3.443092 10.224351 9.034468 4.139943 9.078586 2.170980 2.935361 4.259623 1.106017 5.597867 6.642369 6.114764 7.911748 7.494554 8.311102 2.534612 3.531045 2.718350 1.789666 1.792307 0.000000 4.112465 3.993104 2.455138 2.637779 2.711748 4.897693 4.129143 2.712164 5.846064 2.184267 1.093130 3.449832 2.181643 3.932232 3.462483 5.620538 4.567931 4.587710 6.468689 5.485089 6.623795 0.000000 2.440367 6.088584 6.091454 4.029759 5.377178 3.938289 4.708373 2.722141 4.545981 2.171371 3.439196 1.093688 3.889843 2.185389 3.444413 4.330866 5.382905 5.479329 4.352220 4.577222 5.622322 4.344248 0.000000 4.868978 4.837672 5.777432 5.889270 4.663275 6.384016 6.909956 4.690163 6.970652 3.445940 3.933519 2.175434 3.419622 1.094409 2.170511 6.801018 7.547296 7.641704 6.767151 6.822899 8.065441 5.026637 2.517866 0.000000 6.175568 2.419912 3.969746 6.261156 2.688830 7.594552 7.612111 5.409639 8.330467 3.934694 3.450119 3.453342 2.171481 2.196103 1.092978 8.155620 8.176227 8.248081 8.415781 7.998437 9.380048 4.347046 4.367473 2.534023 0.000000 1.4599962 0.2905937 0.2487256 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5475 LenP2D= 18539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.10D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.887902787604 -721.011099080209 -0.123196292605 -721.185010324582 -0.173911244373 -720.867178715246 0.317831609337 -721.200671183562 -0.333492468316 -721.228979930133 -0.028308746571 -721.230977542581 -0.001997612448 -721.232142116143 -0.001164573562 -721.232183915225 -0.000041799083 -721.232186823255 -0.000002908030 -721.232252299696 -0.000065476441 -721.232252248191 0.000000051505 -721.232252500223 -0.000000252032 -721.232252500556 -0.000000000334 -721.232252621631 -0.000000121074 -721.232252625922 -0.000000004292 -721.232252626518 -0.000000000595 -721.232252626556 -0.000000000038 -721.232252626578 -0.000000000022 -721.232252627 19 7.187395060076e+02 -3.559190166844e+03 1.181939762255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24238092e+00 -1.31418194e+00 1.04286861e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007548818 -0.016833932 -0.000276518 0.085675306 -0.043204762 0.004041927 -0.017319205 0.095579335 -0.005082733 0.015045314 0.013589096 0.000338900 -0.055238020 -0.042590474 0.000858356 -0.007234888 -0.001869973 -0.004436429 -0.002326625 0.006189113 -0.004134476 -0.009403118 0.000266388 -0.000884038 -0.006155723 -0.006178955 0.006507630 -0.005937298 0.006852933 -0.000382639 0.005514952 0.014531423 -0.000599357 -0.010544715 -0.008722050 0.000256676 -0.011395355 -0.006321530 0.000025980 0.000315635 -0.008969182 0.000420466 0.016239167 -0.002158780 0.000504943 -0.003910140 0.003661472 0.003343598 0.001594620 -0.001265716 0.001730369 0.000449592 -0.003048217 -0.000969836 -0.001267260 -0.003290547 -0.001413368 0.003538501 0.003714834 0.001228099 -0.005242511 0.003261029 -0.001216449 -0.000220464 -0.004858198 0.000236531 0.001093192 0.001860365 -0.000092419 0.000462319 -0.002051446 0.000118469 -0.001282096 0.001857776 -0.000123683 0.095579335 0.018566635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.247819938793 -721.247835323772 -0.000015384979 -721.247835052401 0.000000271371 -721.247835443014 -0.000000390613 -721.247835450574 -0.000000007561 -721.247835495471 -0.000000044897 -721.247835501610 -0.000000006139 -721.247835502025 -0.000000000415 -721.247835502087 -0.000000000063 -721.247835502067 0.000000000020 -721.247835502 10 7.179722258258e+02 -3.537441474650e+03 1.171647813184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.808755 -18.801949 -18.801713 -14.212471 -14.007148 -10.004421 -9.980744 -9.979415 -9.954668 -9.944072 -9.944069 -9.942464 -9.940982 -9.939734 -9.908398 -1.111333 -0.999068 -0.955923 -0.844169 -0.823527 -0.757452 -0.733962 -0.711778 -0.648796 -0.644759 -0.599686 -0.566249 -0.555482 -0.515438 -0.493876 -0.470064 -0.462547 -0.458107 -0.456745 -0.444123 -0.427670 -0.414657 -0.407304 -0.392229 -0.381095 -0.370061 -0.360325 -0.354517 -0.345849 -0.337828 -0.333340 -0.313534 -0.271106 -0.263843 -0.259962 -0.257971 -0.239809 -0.237221 -0.223001 -0.139760 -0.095163 -0.055322 -0.000596 0.025997 0.057022 0.071023 0.087187 0.088519 0.096717 0.106488 0.108082 0.122553 0.131191 0.133751 0.140276 0.151493 0.155498 0.161266 0.167789 0.181169 0.191502 0.207694 0.215503 0.221620 0.226035 0.239059 0.248775 0.256440 0.270545 0.280971 0.287903 0.292452 0.297530 0.307644 0.309467 0.318683 0.326676 0.337234 0.344866 0.352081 0.363717 0.369164 0.371599 0.379580 0.383696 0.385743 0.405915 0.410827 0.424897 0.443747 0.459212 0.472807 0.484722 0.492506 0.518700 0.529237 0.540786 0.559398 0.575305 0.576812 0.601021 0.617972 0.648437 0.655590 0.664033 0.684390 0.694703 0.706885 0.733460 0.778206 0.783997 0.806291 0.822359 0.857472 0.881622 0.901721 0.922561 0.939620 0.945459 0.969991 0.991386 1.011120 1.028151 1.053030 1.071904 1.077355 1.084872 1.103240 1.157113 1.196525 1.219786 1.271589 1.277812 1.353336 1.386368 1.445298 1.461052 1.543453 1.740834 1.779684 22.246127 22.468729 22.493891 22.528893 22.585442 22.593072 22.610756 22.650126 22.680023 22.749686 31.340494 31.534554 41.446934 41.531264 41.553979 29.116221 29.116716 29.116857 22.046831 22.046493 15.953678 15.954299 15.959953 15.953547 15.955097 15.956166 15.953004 15.954422 15.955473 15.956196 2.499189 2.331552 2.820619 2.181964 1.602363 1.708561 1.679598 1.625753 1.972816 1.534597 1.584947 1.611053 1.609164 2.101409 1.719724 1.705573 1.477311 1.420730 1.778880 1.599275 1.968572 1.258140 1.442989 1.535108 1.227878 1.170677 1.360195 1.399813 1.297982 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13245 0.85922 0.95304 0.91717 0.95557 1.14837 1.29249 0.18222 0.37901 0.47923 1.13276 0.85882 0.99136 0.93077 0.95946 1.28826 1.03773 0.22934 0.40712 0.37098 1.13277 0.85881 0.99241 0.92991 1.35770 0.89170 1.03502 0.44091 0.19090 0.36729 1.15987 0.83020 0.88939 0.78402 0.94982 1.04207 0.89265 0.09496 0.17970 0.27515 1.15967 0.83046 0.89530 0.64864 0.98124 0.96639 0.95881 0.12842 0.09794 0.31152 1.17453 0.81400 0.75182 0.54442 0.75404 0.82154 0.94213 0.03986 0.06903 0.11665 1.17434 0.81416 0.73680 0.66534 0.78526 0.89158 0.96180 0.09650 0.12938 0.25631 1.17453 0.81378 0.79408 0.30422 0.86593 0.84597 0.79705 -0.01523 0.11066 0.20008 1.17424 0.81433 0.72870 0.68279 0.91057 0.93247 0.87509 0.19090 0.23606 0.14469 1.17433 0.81388 0.75588 0.45592 0.89764 0.92696 0.79117 -0.12575 -0.26206 0.22623 1.17437 0.81392 0.75437 0.60549 0.90451 0.98349 0.72652 0.12331 0.20292 0.19039 1.17441 0.81399 0.75690 0.57803 0.95091 0.92493 0.72376 0.11593 0.09802 0.21924 1.17440 0.81395 0.76781 0.36140 0.84512 0.88538 0.84276 -0.12476 -0.18118 0.23097 1.17440 0.81413 0.75562 0.53105 0.91032 0.94832 0.75153 -0.07962 0.13699 0.24094 1.17440 0.81405 0.75788 0.56177 0.96994 0.90463 0.73449 0.15389 0.07536 0.21252 0.51806 0.24200 0.51233 0.24640 0.51138 0.24892 0.50847 0.25179 0.50811 0.25957 0.50703 0.27361 0.50086 0.17372 0.51053 0.21110 0.51374 0.24436 0.50625 0.20426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.298771 -0.206609 -0.197405 -0.097822 0.021607 -0.028028 -0.511466 0.108912 -0.689846 0.345790 -0.479285 -0.356120 0.384142 -0.183687 -0.358935 0.239938 0.241273 0.239701 0.239743 0.232312 0.219368 0.325419 0.278375 0.241901 0.289491 0.00000 -2.42072110e+00 -1.35970087e+00 7.25837295e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1529 -3.4560 0.1845 7.0594 -86.6515 -87.3379 -86.3991 -13.0471 -0.0716 -0.2230 0.1447 -0.5417 0.3970 -13.0471 -0.0716 -0.2230 -162.0282 -34.4546 -3.1014 0.6922 -20.4151 -1.1385 3.4930 7.5857 0.8321 1.4270 -4426.3541 -861.0829 -174.2124 -176.3502 75.7472 -52.9124 20.6346 80.7006 21.1248 -877.4828 -719.3238 -185.2081 2.1392 26.3292 9.8769 0 -721.2478355 4.359E-9 6.077E-5 0.1075577,-0.4027396,0.2951818,-9.7002051,-0.0532136,-0.1658034 C01 [X(C10H10N2O3)] -2.4207211 -1.3597009 0.0725837 @ -0.000131283 -0.000004259 -0.000026305 0.000012862 -0.000028067 0.000001604 -0.000015455 0.000017165 -0.000002567 -0.000027924 -0.000060691 0.000004115 0.000123741 0.000086742 -0.000007558 0.000061110 -0.000038669 -0.000027777 -0.000006492 0.000049804 0.000043466 0.000093877 0.000093756 0.000003058 0.000032063 -0.000016835 0.000076427 -0.000034462 -0.000065996 0.000002145 0.000114519 0.000088314 -0.000002820 0.000049221 0.000025884 0.000008317 -0.000288447 -0.000231593 -0.000001159 -0.000077599 0.000005914 -0.000002398 0.000109911 0.000079525 0.000001829 0.000006924 -0.000016393 -0.000002123 0.000016285 -0.000013203 -0.000017427 0.000013947 -0.000002517 -0.000006427 0.000006319 0.000029044 -0.000008172 -0.000021314 0.000002866 -0.000022545 -0.000002291 0.000012959 -0.000015454 -0.000006702 -0.000001439 -0.000002226 -0.000009617 -0.000003515 0.000001227 -0.000006578 -0.000000704 0.000002162 -0.000012615 -0.000008089 0.000000611 196.11859999999996 AuxInfo=1/0/N:9,14,12,15,11,7,6,10,13,8,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25OO1O1N2NCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s6;s8;s10;s10;s5s11;s12;s13s14;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000244133 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:9,14,12,15,11,7,6,10,13,8,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25OO1O1N2NCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s6;s8;s10;s10;s5s11;s12;s13s14;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30332.inp" -scrdir="/scratch/" chk=000244133-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 000244133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000065 0.032567 0.013151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.187968e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.5736305376 170 400 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:9,14,12,15,11,7,6,10,13,8,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25OO1O1N2NCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s6;s8;s10;s10;s5s11;s12;s13s14;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.258105 0.000000 6.457781 2.279803 0.000000 2.333055 6.524360 5.072923 0.000000 6.211959 1.291597 1.289608 5.282287 0.000000 1.517204 8.453409 7.346102 2.453802 7.314412 0.000000 2.413530 8.012980 6.548484 1.496880 6.777240 1.569404 0.000000 1.415991 6.118291 5.103193 1.307795 4.984489 2.336706 2.257850 0.000000 2.475700 9.283660 8.241161 3.517348 8.179907 1.528890 2.610416 3.376430 0.000000 2.451857 4.806283 4.189695 2.482896 3.784266 3.723150 3.704474 1.475072 4.621438 0.000000 3.749369 3.646712 2.774413 2.943522 2.491100 4.826129 4.403373 2.493617 5.741072 1.416045 0.000000 2.823123 5.015664 5.024173 3.744565 4.283586 4.318702 4.736831 2.517141 5.048864 1.419680 2.455976 0.000000 4.876729 2.381668 2.384092 4.347408 1.487337 6.100529 5.795193 3.774016 6.953134 2.425114 1.406515 2.796254 0.000000 4.235904 4.178230 4.807070 4.935275 3.781068 5.729383 6.064763 3.810387 6.416781 2.455751 2.839119 1.412826 2.423745 0.000000 5.103334 2.769821 3.653489 5.194511 2.495879 6.507974 6.526390 4.317247 7.271074 2.842191 2.473293 2.449832 1.413999 1.409229 0.000000 2.100200 9.105292 8.049327 3.220417 7.989841 1.103155 2.239496 3.070156 2.187851 4.374891 5.516567 4.831411 6.752111 6.227888 7.083446 0.000000 3.134055 8.465113 6.903807 2.129157 7.218940 2.238503 1.104809 2.974219 3.420945 4.346235 4.937513 5.397394 6.319739 6.694969 7.104992 2.417709 0.000000 3.222327 8.507556 6.917660 2.136000 7.254642 2.229281 1.104998 3.035046 2.650410 4.413565 4.982948 5.484107 6.372268 6.780985 7.176507 2.991928 1.786509 0.000000 2.706894 9.630145 8.818988 4.319609 8.608991 2.182941 3.558832 3.882189 1.103338 4.937758 6.192637 5.056098 7.285518 6.376459 7.394654 2.537770 4.316068 3.735012 0.000000 2.758876 8.839642 7.780761 3.406908 7.746570 2.180333 2.808724 3.317041 1.104475 4.427911 5.414831 4.930638 6.590402 6.219798 6.963713 3.104771 3.807158 2.587515 1.791925 0.000000 3.443092 10.224350 9.034467 4.139942 9.078586 2.170980 2.935361 4.259623 1.106017 5.597867 6.642368 6.114764 7.911747 7.494554 8.311102 2.534611 3.531044 2.718349 1.789665 1.792307 0.000000 4.112465 3.993104 2.455138 2.637779 2.711748 4.897693 4.129143 2.712164 5.846064 2.184268 1.093131 3.449832 2.181643 3.932232 3.462483 5.620538 4.567931 4.587711 6.468690 5.485089 6.623795 0.000000 2.440366 6.088583 6.091454 4.029759 5.377179 3.938288 4.708373 2.722141 4.545981 2.171371 3.439195 1.093688 3.889842 2.185389 3.444413 4.330865 5.382905 5.479329 4.352220 4.577222 5.622322 4.344248 0.000000 4.868978 4.837671 5.777431 5.889270 4.663275 6.384016 6.909957 4.690163 6.970652 3.445940 3.933519 2.175434 3.419622 1.094409 2.170512 6.801018 7.547296 7.641705 6.767151 6.822900 8.065441 5.026638 2.517866 0.000000 6.175568 2.419911 3.969745 6.261156 2.688830 7.594552 7.612112 5.409638 8.330467 3.934695 3.450119 3.453342 2.171481 2.196104 1.092978 8.155620 8.176227 8.248082 8.415782 7.998437 9.380048 4.347046 4.367473 2.534024 0.000000 C10H10N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:9,14,12,15,11,7,6,10,13,8,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25OO1O1N2NCCC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s1;s4s6;s1s4;s6;s8;s10;s10;s5s11;s12;s13s14;s6;s7;s7;s9;s9;s9;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4599963 0.2905937 0.2487256 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= 6105 NPrTT= 31720 LenC2= 5475 LenP2D= 18539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.10D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.888514901484 -720.895330508818 -0.006815607334 -718.634966496340 2.260364012478 -720.915372574509 -2.280406078169 -720.993507345588 -0.078134771079 -721.128577865342 -0.135070519754 -721.105605287197 0.022972578145 -721.234338550287 -0.128733263090 -721.245342775609 -0.011004225322 -721.247642797929 -0.002300022321 -721.247722958520 -0.000080160590 -721.247754330476 -0.000031371956 -721.247757048131 -0.000002717656 -721.247819819952 -0.000062771821 -721.247818461276 0.000001358676 -721.247820020604 -0.000001559328 -721.247820106835 -0.000000086231 -721.247820226243 -0.000000119407 -721.247820256203 -0.000000029961 -721.247820258394 -0.000000002191 -721.247820258478 -0.000000000083 -721.247820258503 -0.000000000025 -721.247820259 22 7.179723121442e+02 -3.537441695862e+03 1.171647932922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 4.50D+02 1.05D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 4.25D+02 7.58D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 1.08D+00 1.09D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 9.23D-04 4.60D-03. 59 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 2.10D-07 4.72D-05. 13 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 2.21D-11 6.74D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 6.60D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.048 -9.807 145.404 -3.998 -0.166 66.087 363.758 -46.218 370.524 -14.925 -3.855 101.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109S 2018-01-19T18:48:16.000+01:00 -18.80875 -18.80195 -18.80171 -14.21247 -14.00715 -10.00442 -9.98074 -9.97941 -9.95466 -9.94407 -9.94407 -9.94246 -9.94098 -9.93973 -9.90840 -1.11133 -0.99907 -0.95592 -0.84417 -0.82353 -0.75745 -0.73396 -0.71178 -0.64879 -0.64476 -0.59968 -0.56625 -0.55548 -0.51544 -0.49387 -0.47006 -0.46254 -0.45810 -0.45674 -0.44412 -0.42767 -0.41466 -0.40730 -0.39223 -0.38109 -0.37006 -0.36033 -0.35452 -0.34585 -0.33783 -0.33334 -0.31353 -0.27110 -0.26384 -0.25996 -0.25797 -0.23981 -0.23722 -0.22300 -0.13976 -0.09516 -0.05532 -0.00060 0.02600 0.05702 0.07103 0.08718 0.08852 0.09672 0.10649 0.10808 0.12256 0.13118 0.13375 0.14028 0.15149 0.15550 0.16127 0.16779 0.18117 0.19150 0.20770 0.21549 0.22162 0.22604 0.23907 0.24879 0.25645 0.27053 0.28098 0.28790 0.29247 0.29754 0.30765 0.30947 0.31869 0.32668 0.33725 0.34487 0.35209 0.36374 0.36917 0.37161 0.37960 0.38370 0.38575 0.40593 0.41083 0.42490 0.44375 0.45920 0.47280 0.48475 0.49251 0.51870 0.52922 0.54078 0.55938 0.57531 0.57680 0.60102 0.61798 0.64844 0.65558 0.66404 0.68439 0.69469 0.70688 0.73346 0.77821 0.78399 0.80629 0.82236 0.85747 0.88163 0.90173 0.92257 0.93962 0.94547 0.96999 0.99140 1.01112 1.02816 1.05303 1.07191 1.07735 1.08493 1.10324 1.15712 1.19652 1.21980 1.27160 1.27783 1.35334 1.38637 1.44530 1.46103 1.54345 1.74083 1.77967 22.24613 22.46873 22.49389 22.52890 22.58544 22.59308 22.61076 22.65013 22.68003 22.74969 31.34050 31.53455 41.44694 41.53127 41.55398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.298783 -0.206606 -0.197407 -0.097811 0.021598 -0.027878 -0.511514 0.108891 -0.689896 0.345777 -0.479328 -0.356089 0.384162 -0.183690 -0.358937 0.239916 0.241288 0.239693 0.239745 0.232312 0.219369 0.325429 0.278372 0.241897 0.289491 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 O N N C C C C C C C C C C -0.298783 -0.206606 -0.197407 -0.097811 0.021598 0.212038 -0.030533 0.108891 0.001531 0.345777 -0.153899 -0.077718 0.384162 0.058207 -0.069446 0.00000 2.43320439e+00 1.33654637e+00 -8.62197751e-02 2.03047819e+02 -9.80712798e+00 1.45403758e+02 -3.99827757e+00 -1.66273023e-01 6.60873971e+01 -12.4607 -4.7185 -3.9875 -0.0008 -0.0003 0.0006 28.1397 48.0768 66.9349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8565 48.0534 66.9175 93.9394 105.1749 173.0575 207.2775 221.5535 250.6559 287.8881 337.1301 380.0401 415.3945 427.3423 450.0130 487.2820 525.3205 638.7082 646.2108 688.1009 692.1898 703.4242 717.8079 785.5926 804.2528 826.5334 863.0611 874.9620 914.7301 954.9902 957.8404 973.4783 989.1580 1008.7579 1028.1410 1055.2355 1083.2657 1088.1185 1092.0291 1118.7007 1175.5622 1199.6846 1216.6762 1249.3268 1272.4442 1280.9357 1314.8483 1339.3361 1375.0219 1392.0819 1398.6730 1434.8705 1460.0022 1463.9012 1473.6660 1477.5218 1583.8612 1605.1735 1625.6564 2988.0398 3006.0748 3045.0575 3063.2927 3085.7130 3101.1268 3154.1760 3177.2671 3184.8423 3189.2038 3.6574 9.9124 5.2812 6.3704 3.7501 5.0721 3.3508 1.4027 2.8842 7.1410 2.5188 7.6067 2.8140 3.3553 6.4696 5.4492 6.0088 7.1423 7.3184 4.4740 2.4028 5.7430 8.0878 5.0441 8.0479 1.4698 6.6323 3.2506 1.3659 5.2764 1.4132 1.4294 6.2736 1.3574 2.4287 2.5932 1.9734 1.7988 1.6133 1.7559 1.1360 1.3385 8.2053 2.1689 1.3137 1.3360 1.6308 1.5735 11.9381 1.2344 8.1313 2.8473 1.0505 1.1333 1.3401 1.7864 7.2131 8.0634 7.6362 1.0362 1.0597 1.0928 1.1019 1.0984 1.1006 1.0884 1.0935 1.0929 1.0977 0.0017 0.0135 0.0139 0.0331 0.0244 0.0895 0.0848 0.0406 0.1068 0.3487 0.1687 0.6473 0.2861 0.3610 0.7719 0.7623 0.9770 1.7167 1.8006 1.2481 0.6783 1.6743 2.4553 1.8341 3.0670 0.5916 2.9107 1.4662 0.6734 2.8352 0.7639 0.7981 3.6166 0.8139 1.5126 1.7013 1.3644 1.2548 1.1335 1.2947 0.9250 1.1350 7.1564 1.9945 1.2532 1.2916 1.6611 1.6630 13.2985 1.4094 9.3722 3.4538 1.3193 1.4309 1.7146 2.2977 10.6612 12.2408 11.8900 5.4511 5.6419 5.9699 6.0923 6.1618 6.2362 6.3797 6.5039 6.5311 6.5781 0.0596 0.0251 0.7435 0.4692 2.1285 3.3162 3.6577 0.6548 3.4801 1.4585 1.5960 0.6622 1.7908 0.2984 6.8697 0.5933 0.8116 8.8851 3.4672 21.4386 47.0216 15.1747 1.0019 36.0922 8.8469 36.5577 36.5426 1.0921 2.2891 53.9858 1.8803 18.5173 0.2187 0.9170 88.1820 21.5121 62.8156 21.9621 1.3042 2.6388 24.2165 5.2343 305.7048 9.2338 6.3510 3.7249 34.5331 0.9081 111.9427 24.2874 1.3164 13.5168 10.1029 4.7211 36.7389 21.6902 18.2683 40.3209 15.8212 14.4755 38.1944 11.5199 24.2358 31.8919 29.6436 8.9120 1.0983 6.4611 6.4484 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.03 0.01 0.02 -0.01 0.09 0.03 0.00 0.12 0.01 0.02 -0.16 0.02 0.00 0.07 0.01 0.03 0.09 0.01 0.03 -0.15 0.01 0.02 -0.08 -0.17 -0.12 0.24 0.01 0.01 -0.07 0.02 0.01 -0.02 0.00 0.01 -0.10 0.01 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.04 0.14 0.14 0.19 0.03 0.18 -0.23 0.00 -0.10 -0.23 -0.19 -0.12 0.42 -0.29 -0.25 0.13 -0.16 -0.11 0.31 0.02 0.01 0.00 -0.01 0.01 -0.13 -0.01 0.00 -0.12 0.00 -0.01 -0.02 0.00 -0.03 -0.16 0.04 0.03 0.52 -0.04 0.00 -0.46 0.02 -0.02 0.11 0.00 0.01 0.02 0.01 -0.02 0.05 0.02 -0.02 0.14 0.01 -0.03 -0.05 -0.13 0.12 0.09 0.01 -0.02 -0.10 0.00 -0.01 -0.09 0.02 -0.02 -0.09 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