Gaussian 09 GINC-KIMIK2105 CBGUSER 000143070 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 209.59079999999994 0 1 AuxInfo=1/0/N:14,15,11,12,8,10,6,13,5,9,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:31ClNNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s5;s1s7;s8s9;s2;s2;s3s4;s3;s3;s6;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21473.inp" -scrdir="/scratch/" chk=000143070.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143070 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 14 14 14 15 15 15 9 5 11 12 13 14 15 7 13 6 8 7 16 9 10 17 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7266 1.4103 1.4494 1.4495 1.3834 1.456 1.4562 1.4052 1.2962 1.3949 1.395 1.393 1.087 1.3928 1.3948 1.0863 1.3949 1.0871 1.0959 1.0958 1.0951 1.0958 1.0951 1.0958 1.1065 1.0945 1.0953 1.0949 1.095 1.0951 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 11 13 13 14 7 2 2 6 5 5 7 4 4 6 5 5 10 1 1 7 8 8 9 2 2 2 19 19 20 2 2 2 22 22 23 3 3 4 3 3 3 26 26 27 3 3 3 29 29 30 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 14 15 15 13 6 8 8 7 16 16 6 9 9 10 17 17 7 10 10 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 25 25 26 27 28 27 28 28 29 30 31 30 31 31 120.4222 120.4178 119.1568 121.0583 121.2077 116.6922 116.0118 120.0294 119.9856 119.985 119.8658 121.2732 118.8575 118.5491 121.1707 120.2802 120.0104 121.8503 118.1351 121.4525 118.6866 119.8609 119.9978 119.1185 120.8835 111.472 111.1508 110.7549 106.687 109.1433 107.4629 111.1064 110.7666 111.5109 107.4803 106.6422 109.1628 128.1743 111.3217 120.4966 110.0451 111.0697 111.3134 108.5142 108.5849 107.2086 111.5686 110.9361 110.0218 107.2325 108.3635 108.6092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 13 13 7 7 2 2 8 8 2 2 6 6 5 5 16 16 4 4 6 6 5 5 17 17 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 13 13 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 8 6 8 19 20 21 19 20 21 22 23 24 22 23 24 4 25 4 25 26 27 28 26 27 28 29 30 31 29 30 31 6 9 3 25 7 16 7 16 10 17 10 17 4 9 4 9 1 10 1 10 9 18 9 18 8 18 8 18 -150.0707 30.01 29.2727 -150.6467 42.2709 161.1542 -79.4585 -137.0807 -18.1974 101.1899 160.9178 -79.6945 42.0948 -19.7306 99.6572 -138.5536 -179.9045 1.0935 -11.9647 169.0332 85.8567 -34.3287 -153.711 -82.6051 157.2095 37.8272 162.2916 42.7993 -77.4034 -29.2651 -148.7574 91.0399 90.0093 -89.935 179.9901 -1.0888 -179.9277 0.7691 -0.0083 -179.3115 179.9237 0.6859 0.0043 -179.2335 -179.9433 0.0016 -0.6233 179.3216 -0.0261 179.9526 -179.9695 0.0092 0.0065 -179.851 179.2723 -0.5852 179.9661 -0.179 -0.0132 179.8417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7153 LenP2D= 23097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.14D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00115 0.00369 0.00517 0.01045 0.01164 0.01338 0.01779 0.01886 0.02016 0.02118 0.02142 0.02158 0.02165 0.02175 0.02208 0.02236 0.02434 0.03197 0.04819 0.07227 0.07260 0.07344 0.07399 0.07470 0.07506 0.07553 0.07691 0.15277 0.15889 0.15925 0.15984 0.15999 0.15999 0.16001 0.16006 0.16017 0.16053 0.16071 0.16077 0.16147 0.16377 0.16453 0.17335 0.21353 0.22662 0.23036 0.23829 0.24931 0.25008 0.25052 0.25531 0.25934 0.28142 0.29119 0.32004 0.32929 0.34108 0.34144 0.34153 0.34203 0.34213 0.34226 0.34235 0.34245 0.34286 0.34375 0.34450 0.34485 0.35129 0.35443 0.35493 0.36311 0.37535 0.38336 0.38647 0.39375 0.42556 0.44551 0.45572 0.46305 0.47016 0.47038 0.49352 0.49825 0.54308 0.73188 RFO step: Lambda=-2.91117522D-08. 1 2 0.00072960 0.00000040 0.00000027 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.48173 2.64919 2.77028 2.77025 2.60762 2.76840 2.77449 2.66475 2.48039 2.69288 2.70685 2.68702 2.06442 2.69753 2.65979 2.06465 2.65619 2.06855 2.09673 2.08191 2.09839 2.08207 2.09661 2.09801 2.08528 2.09451 2.08443 2.09447 2.09289 2.08053 2.09359 2.09379 2.09326 2.09511 2.11721 2.11118 2.05438 2.14007 2.11166 2.11275 2.05877 2.14428 2.11958 2.01931 2.04243 2.19706 2.04186 2.09495 2.11534 2.07282 2.11446 2.04907 2.11824 2.10804 2.09032 2.08482 1.95101 1.91005 1.95716 1.87992 1.88065 1.88217 1.91152 1.94927 1.95530 1.88222 1.88393 1.87896 2.13676 1.98024 2.16581 1.93816 1.91995 1.93857 1.88805 1.88655 1.89104 1.93132 1.88225 1.93436 1.91328 1.89466 1.90788 3.11509 -0.02159 0.02220 -3.11448 1.04850 3.12962 -1.06574 -2.14185 -0.06073 2.02710 -3.12999 -1.04613 1.06337 0.06034 2.14420 -2.02948 3.12157 0.00829 -0.05170 3.11821 2.06858 -0.02102 -2.11460 -1.04234 -3.13193 1.05767 2.14916 0.05661 -2.03116 -1.02300 -3.11555 1.07987 2.37292 -0.83599 3.06738 -0.10558 3.12956 -0.01782 -0.01679 3.11902 3.13611 0.00804 -0.00072 -3.12879 3.09872 0.01832 -0.03740 -3.11780 0.00619 -3.07686 3.08049 -0.00255 0.01593 -3.12294 -3.13886 0.00546 -3.09951 0.03937 -0.01435 3.12453 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00007 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00012 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00013 -0.00013 -0.00004 -0.00005 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00001 0.00034 -0.00001 -0.00006 0.00007 -0.00002 -0.00003 0.00004 -0.00002 0.00010 -0.00008 -0.00001 -0.00002 0.00003 0.00001 -0.00014 0.00013 -0.00009 0.00002 0.00008 -0.00011 -0.00005 0.00009 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00007 -0.00007 0.00014 -0.00005 0.00008 0.00003 -0.00008 0.00000 0.00002 -0.00005 0.00003 0.00004 0.00002 -0.00003 -0.00001 0.00041 0.00053 0.00081 0.00093 -0.00076 -0.00084 -0.00081 -0.00117 -0.00125 -0.00122 -0.00068 -0.00070 -0.00066 -0.00028 -0.00029 -0.00025 -0.00048 -0.00045 0.00033 0.00036 0.00094 0.00102 0.00092 0.00015 0.00023 0.00014 0.00046 0.00045 0.00042 0.00124 0.00123 0.00120 0.00069 0.00064 -0.00010 -0.00013 -0.00007 -0.00020 -0.00019 -0.00032 0.00011 0.00022 0.00022 0.00033 -0.00005 -0.00001 0.00008 0.00012 0.00021 0.00022 0.00016 0.00017 -0.00007 -0.00001 -0.00018 -0.00011 -0.00013 -0.00019 -0.00013 -0.00020 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00003 0.00002 0.00012 -0.00008 0.00006 0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00002 -0.00003 -0.00004 -0.00002 0.00004 0.00003 0.00000 0.00000 0.00009 0.00000 -0.00005 -0.00009 0.00000 0.00005 -0.00008 -0.00021 0.00024 0.00011 -0.00011 -0.00013 -0.00012 -0.00044 -0.00045 -0.00044 0.00010 0.00009 0.00007 0.00042 0.00041 0.00039 -0.00048 -0.00064 0.00010 -0.00006 0.00056 0.00057 0.00056 0.00000 0.00000 0.00000 -0.00083 -0.00078 -0.00081 -0.00027 -0.00022 -0.00025 -0.00023 -0.00009 -0.00027 -0.00010 -0.00009 -0.00010 0.00004 0.00003 0.00013 0.00010 0.00000 -0.00003 0.00005 -0.00007 0.00006 -0.00006 0.00001 -0.00008 0.00015 0.00005 -0.00002 -0.00004 0.00002 -0.00001 -0.00010 -0.00007 -0.00001 0.00001 0.00021 0.00011 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00018 -0.00014 -0.00005 -0.00004 0.00006 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00009 0.00003 -0.00002 0.00005 0.00001 0.00046 -0.00008 0.00001 0.00008 -0.00002 -0.00004 0.00007 0.00000 0.00008 -0.00008 -0.00001 -0.00001 0.00002 -0.00002 -0.00010 0.00012 -0.00009 0.00003 0.00006 -0.00012 -0.00004 0.00012 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 -0.00009 0.00011 -0.00009 0.00006 0.00007 -0.00005 0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00007 -0.00003 0.00004 0.00033 0.00031 0.00105 0.00104 -0.00087 -0.00097 -0.00093 -0.00160 -0.00170 -0.00166 -0.00058 -0.00061 -0.00058 0.00014 0.00011 0.00014 -0.00096 -0.00108 0.00043 0.00031 0.00150 0.00158 0.00148 0.00015 0.00024 0.00014 -0.00037 -0.00033 -0.00039 0.00097 0.00101 0.00095 0.00046 0.00054 -0.00037 -0.00023 -0.00016 -0.00030 -0.00014 -0.00028 0.00024 0.00031 0.00023 0.00030 0.00000 -0.00008 0.00013 0.00005 0.00022 0.00014 0.00030 0.00022 -0.00009 -0.00005 -0.00016 -0.00012 -0.00022 -0.00026 -0.00014 -0.00018 3.48194 2.64930 2.77029 2.77026 2.60766 2.76842 2.77447 2.66457 2.48024 2.69283 2.70681 2.68708 2.06442 2.69752 2.65983 2.06465 2.65619 2.06853 2.09671 2.08193 2.09841 2.08208 2.09660 2.09802 2.08531 2.09449 2.08444 2.09448 2.09292 2.08053 2.09358 2.09382 2.09316 2.09514 2.11719 2.11123 2.05439 2.14053 2.11157 2.11276 2.05885 2.14426 2.11954 2.01938 2.04243 2.19714 2.04178 2.09494 2.11533 2.07284 2.11444 2.04897 2.11837 2.10795 2.09035 2.08489 1.95089 1.91001 1.95728 1.87992 1.88069 1.88216 1.91150 1.94927 1.95528 1.88220 1.88395 1.87899 2.13674 1.98015 2.16592 1.93807 1.92001 1.93864 1.88800 1.88655 1.89105 1.93136 1.88228 1.93435 1.91321 1.89463 1.90792 3.11542 -0.02128 0.02325 -3.11345 1.04763 3.12865 -1.06667 -2.14345 -0.06243 2.02544 -3.13057 -1.04674 1.06279 0.06049 2.14431 -2.02934 3.12061 0.00721 -0.05127 3.11852 2.07008 -0.01943 -2.11312 -1.04219 -3.13169 1.05781 2.14878 0.05627 -2.03155 -1.02203 -3.11454 1.08082 2.37338 -0.83544 3.06701 -0.10581 3.12941 -0.01811 -0.01693 3.11873 3.13635 0.00835 -0.00049 -3.12849 3.09872 0.01824 -0.03727 -3.11774 0.00641 -3.07671 3.08080 -0.00233 0.01584 -3.12299 -3.13902 0.00534 -3.09973 0.03911 -0.01449 3.12435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.002368 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.611227e-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 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 11 11 11 12 12 12 13 14 14 14 15 15 15 9 5 11 12 13 14 15 7 13 6 8 7 16 9 10 17 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.8425 1.4019 1.466 1.466 1.3799 1.465 1.4682 1.4101 1.3126 1.425 1.4324 1.4219 1.0924 1.4275 1.4075 1.0926 1.4056 1.0946 1.1095 1.1017 1.1104 1.1018 1.1095 1.1102 1.1035 1.1084 1.103 1.1083 1.1075 1.101 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 11 13 13 14 7 2 2 6 5 5 7 4 4 6 5 5 10 1 1 7 8 8 9 2 2 2 19 19 20 2 2 2 22 22 23 3 3 4 3 3 3 26 26 27 3 3 3 29 29 30 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 14 15 15 13 6 8 8 7 16 16 6 9 9 10 17 17 7 10 10 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.9655 119.9347 120.0409 121.3073 120.9617 117.7071 122.6172 120.9889 121.0517 117.9588 122.8581 121.4432 115.6979 117.0224 125.8824 116.9901 120.0317 121.2003 118.7636 121.1495 117.4032 121.3664 120.7817 119.7664 119.4516 111.7844 109.438 112.1373 107.7114 107.7531 107.8402 109.522 111.685 112.0307 107.8431 107.941 107.6565 122.4272 113.4595 124.0918 111.0487 110.0052 111.0718 108.1773 108.0912 108.3486 110.6562 107.8452 110.8307 109.6226 108.5562 109.3136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 5 5 5 12 12 12 5 5 5 11 11 11 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 13 13 7 7 2 2 8 8 2 2 6 6 5 5 16 16 4 4 6 6 5 5 17 17 1 1 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 13 13 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 8 6 8 19 20 21 19 20 21 22 23 24 22 23 24 4 25 4 25 26 27 28 26 27 28 29 30 31 29 30 31 6 9 3 25 7 16 7 16 10 17 10 17 4 9 4 9 1 10 1 10 9 18 9 18 8 18 8 178.4816 -1.2373 1.2721 -178.4468 60.0746 179.314 -61.0623 -122.7189 -3.4795 116.1443 -179.3351 -59.939 60.9267 3.4575 122.8536 -116.2807 178.8526 0.475 -2.9619 178.6604 118.5207 -1.2041 -121.1576 -59.7217 -179.4465 60.6 123.1377 3.2433 -116.3766 -58.6134 -178.5079 61.8722 135.958 -47.8984 175.7478 -6.0494 179.3107 -1.0208 -0.9619 178.7066 179.6861 0.4607 -0.0411 -179.2665 177.5434 1.0494 -2.1428 -178.6367 0.3546 -176.2908 176.4992 -0.1462 0.9126 -178.9315 -179.8433 0.3127 -177.5886 2.256 -0.8222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:14,15,11,12,8,10,6,13,5,9,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:31ClNNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s5;s1s7;s8s9;s2;s2;s3s4;s3;s3;s6;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.926505 0.000000 4.485542 6.716186 0.000000 3.033147 4.835049 2.410498 0.000000 4.516221 1.410329 5.719033 3.685958 0.000000 4.017081 2.429752 4.421941 2.405448 1.394877 0.000000 2.725918 3.702494 3.630921 1.405244 2.412737 1.392998 0.000000 3.993154 2.429283 6.281980 4.190708 1.394955 2.415883 2.785709 0.000000 1.726602 4.200229 4.462569 2.437344 2.789900 2.415964 1.392792 2.415919 0.000000 2.690545 3.705061 5.750524 3.706785 2.416131 2.789699 2.412508 1.394807 1.394888 0.000000 6.770453 1.449412 7.861241 6.073454 2.481936 3.703446 4.853689 2.912113 5.090143 4.284222 0.000000 6.782907 1.449471 6.891807 5.127955 2.481932 2.909594 4.280405 3.705180 5.089831 4.858084 2.499773 0.000000 3.519819 5.456185 1.383384 1.296221 4.382256 3.133909 2.291847 4.899089 3.167799 4.406563 6.580606 5.782113 0.000000 5.413171 7.547872 1.456014 3.708685 6.627348 5.427339 4.738423 7.166094 5.463957 6.657433 8.553951 7.777381 2.472255 0.000000 4.929476 7.587267 1.456241 2.957114 6.571432 5.218991 4.348793 7.125114 5.144247 6.512206 8.843146 7.621847 2.474272 2.479009 0.000000 4.866793 2.680948 4.274647 2.604591 2.168311 1.087032 2.140962 3.409424 3.392208 3.876493 4.035244 2.630501 3.182709 5.253430 5.028623 0.000000 4.824482 2.689725 7.345084 5.276666 2.173743 3.412387 3.871523 1.086277 3.387371 2.134110 2.646133 4.047494 5.961854 8.178971 8.208849 4.327050 0.000000 2.841861 4.572563 6.533866 4.597185 3.395233 3.876685 3.403862 2.145441 2.164286 1.087081 4.925259 5.798663 5.241533 7.381795 7.259807 4.963539 2.436070 0.000000 6.548400 2.112972 7.692950 6.076089 2.694676 3.858645 4.846183 2.874569 4.951611 4.109909 1.095898 3.327162 6.414434 8.242810 8.795639 4.295428 2.591242 4.666962 0.000000 7.776282 2.108964 8.465305 6.814839 3.379966 4.440079 5.695738 3.987105 6.078363 5.353253 1.095795 2.587737 7.255479 9.093040 9.461217 4.542814 3.731739 6.017791 1.758241 0.000000 6.964174 2.103577 8.579167 6.615413 2.929650 4.277781 5.313250 2.972615 5.340547 4.336466 1.095115 3.102309 7.252804 9.355246 9.487167 4.744967 2.372965 4.804067 1.785328 1.766428 0.000000 7.782634 2.108478 7.964505 6.220722 3.379087 3.984267 5.348385 4.440431 6.076686 5.698284 2.591307 1.095805 6.870413 8.817180 8.687325 3.716815 4.554678 6.559505 3.565166 2.300162 3.035984 0.000000 6.990531 2.103733 6.413589 4.972563 2.931491 2.977036 4.339976 4.278987 5.344301 5.319142 3.091403 1.095062 5.428066 7.182395 7.201957 2.368328 4.753768 6.325115 3.691811 3.021968 3.914720 1.766590 0.000000 6.562722 2.113451 6.750681 4.841358 2.694324 2.865042 4.100408 3.863778 4.949299 4.852455 3.334163 1.095836 5.678913 7.793199 7.288122 2.564833 4.312551 5.801908 4.187554 3.566376 3.714520 1.757687 1.785450 0.000000 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0.18666 1.17442 0.81438 0.77376 0.40337 0.84638 0.78894 0.93951 0.00891 0.18104 0.24131 1.17423 0.81439 0.73637 0.68168 0.92276 0.94693 0.83523 0.18040 0.20676 0.11718 1.17421 0.81441 0.73541 0.68621 0.90376 0.95788 0.84707 0.17294 0.21177 0.12575 0.51662 0.22250 0.51988 0.24047 0.51746 0.23758 0.51557 0.24515 0.51617 0.25933 0.51920 0.25927 0.51629 0.25817 0.51944 0.26152 0.51516 0.23970 0.51620 0.27582 0.51680 0.24754 0.51498 0.24963 0.51496 0.25814 0.51584 0.27435 0.51075 0.22277 0.51489 0.24358 -0.3956 3.6472 -2.2768 4.3177 -69.2030 -95.7028 -97.5119 -3.6768 2.6327 1.0838 18.2696 -8.2303 -10.0393 -3.6768 2.6327 1.0838 -16.8205 49.9517 -0.9167 23.8998 52.4947 -15.7817 1.5455 20.7827 -1.0642 7.5231 -3871.6224 -1551.1357 -389.6830 -124.2471 -13.8571 -84.7003 13.0711 14.3754 -1.6793 -916.8996 -781.0885 -326.9462 -2.5648 7.7481 -29.6698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:14,15,11,12,8,10,6,13,5,9,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:31ClNNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s5;s1s7;s8s9;s2;s2;s3s4;s3;s3;s6;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085770 0.000000 4.220721 7.134581 0.000000 3.236315 4.872975 2.359948 0.000000 4.684088 1.401891 6.048645 3.749254 0.000000 4.151591 2.460303 4.704748 2.415002 1.425012 0.000000 2.855384 3.775978 3.665673 1.410126 2.500238 1.421907 0.000000 4.115114 2.467520 6.496087 4.275346 1.432404 2.448757 2.868993 0.000000 1.842452 4.245850 4.411865 2.527009 2.843979 2.429369 1.427473 2.445750 0.000000 2.784635 3.746117 5.796756 3.794248 2.459851 2.805212 2.470251 1.407498 1.405597 0.000000 6.924603 1.465971 8.485720 6.199694 2.483416 3.798874 4.983602 2.873408 5.141988 4.280805 0.000000 6.944508 1.465956 7.153037 5.051188 2.483018 2.867670 4.288410 3.806110 5.132529 4.942271 2.539646 0.000000 3.180123 5.961631 1.379893 1.312563 4.797603 3.532394 2.388852 5.156373 3.094074 4.455667 7.254445 6.161857 0.000000 4.855154 8.366957 1.464974 3.696055 7.250930 5.966990 4.867424 7.579739 5.395742 6.761893 9.681003 8.427287 2.480145 0.000000 5.171215 7.427846 1.468195 2.843734 6.476113 5.070657 4.248889 7.103945 5.195571 6.549421 8.836183 7.237097 2.478763 2.510348 0.000000 4.989318 2.730109 4.635138 2.551154 2.201875 1.092443 2.135978 3.455033 3.399967 3.896650 4.189182 2.534517 3.680087 5.949914 4.772655 0.000000 4.940016 2.734526 7.578883 5.367729 2.206110 3.452567 3.961153 1.092568 3.424159 2.157478 2.538650 4.193631 6.231134 8.634149 8.194077 4.383942 0.000000 2.874445 4.633303 6.501352 4.685421 3.451713 3.899703 3.454909 2.170035 2.164935 1.094628 4.918442 5.921708 5.191377 7.339507 7.331469 4.990860 2.476700 0.000000 6.894188 2.141830 8.707575 6.495690 2.816715 4.171625 5.211547 2.848923 5.182295 4.189774 1.109543 3.302422 7.415723 9.793869 9.226388 4.693085 2.310476 4.689675 0.000000 7.965248 2.106595 9.230727 6.979171 3.390099 4.566778 5.858280 3.959233 6.157797 5.364967 1.101697 2.577724 8.057678 10.447427 9.491666 4.742359 3.626400 6.020014 1.785658 0.000000 6.892483 2.146844 8.821192 6.477602 2.829196 4.168534 5.218328 2.883310 5.200520 4.215979 1.110421 3.267129 7.582940 10.053859 9.125404 4.671776 2.360118 4.716643 1.793174 1.787834 0.000000 7.980418 2.107705 8.225209 6.150471 3.390706 3.953574 5.375440 4.575098 6.151789 5.825033 2.579290 1.101782 7.251456 9.488405 8.272975 3.622308 4.748185 6.738885 3.368403 2.140010 3.339955 0.000000 6.921114 2.140542 6.672515 4.773097 2.813727 2.841308 4.179168 4.176403 5.165218 5.165062 3.302112 1.109477 5.742070 7.862788 6.821789 2.307134 4.694086 6.186677 3.809176 3.367456 4.168025 1.787170 0.000000 6.918565 2.145365 6.875104 4.797432 2.826041 2.875998 4.215285 4.172781 5.183687 5.164807 3.266675 1.110217 6.000648 8.234177 6.753952 2.350758 4.675552 6.175142 4.167869 3.339153 3.716993 1.788882 1.791851 0.000000 2.856456 6.201356 2.081862 2.136400 4.979943 3.900472 2.707315 5.121591 3.011805 4.289584 7.387980 6.567219 1.103483 2.591531 3.433094 4.235528 6.138147 4.887896 7.384518 8.245131 7.746962 7.638126 6.108573 6.573342 0.000000 5.105744 9.158920 2.130960 4.347596 7.990521 6.715613 5.526677 8.231582 5.924343 7.307275 10.457252 9.262677 3.206469 1.108369 2.807901 6.744568 9.279765 7.796911 10.598895 11.258246 10.744179 10.339706 8.772256 8.994648 3.353376 0.000000 4.476179 8.291042 2.113872 3.875146 7.126318 5.959736 4.808904 7.307669 5.125811 6.418251 9.524840 8.492929 2.563428 1.103033 3.440021 6.090908 8.315004 6.901909 9.514674 10.337147 9.918251 9.549956 7.911811 8.432457 2.187990 1.791073 0.000000 5.879002 8.834281 2.131229 4.350179 7.826340 6.507765 5.566093 8.291188 6.248363 7.590455 10.189085 8.740960 3.221849 1.108345 2.814605 6.335833 9.349527 8.232955 10.310888 10.879340 10.648881 9.760751 8.071864 8.557265 3.374557 1.794395 1.792991 0.000000 6.161054 7.921122 2.128234 3.623113 7.093029 5.668182 5.017706 7.851594 6.078416 7.405160 9.366319 7.555652 3.226981 2.794248 1.107510 5.200062 8.939981 8.237578 9.765351 9.935670 9.747469 8.538594 7.026328 7.080306 4.097308 3.180013 3.790917 2.644172 0.000000 5.017557 6.579088 2.087687 2.331458 5.697284 4.303548 3.654759 6.419711 4.734814 6.006022 7.989061 6.345934 2.519914 3.417878 1.100971 3.939224 7.495832 6.860966 8.467770 8.612049 8.240626 7.370681 6.028303 5.779371 3.610251 3.791172 4.200261 3.782646 1.804904 0.000000 5.396020 8.233948 2.130692 3.583583 7.226569 5.861073 4.931973 7.741157 5.703413 7.070067 9.607916 8.108577 3.190072 2.820731 1.107881 5.648813 8.818434 7.758545 10.020856 10.300069 9.799995 9.149687 7.780207 7.557725 4.062504 2.666208 3.804693 3.230973 1.798588 1.801768 0.000000 0.8469925 0.2703295 0.2123973 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= 183 183 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7090 LenP2D= 22801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.24D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1051.87644625607 -1051.92908881750 -0.052642561434 -1052.06798887345 -0.138900055951 -1051.43692420203 0.631064671429 -1052.06923681336 -0.632312611338 -1052.14780119395 -0.078564380582 -1052.14870525598 -0.000904062036 -1052.14880828946 -0.000103033482 -1052.14884024700 -0.000031957540 -1052.14884286007 -0.000002613062 -1052.14885964638 -0.000016786317 -1052.14885988299 -0.000000236603 -1052.14885982602 0.000000056967 -1052.14885996923 -0.000000143206 -1052.14885997444 -0.000000005218 -1052.14885997461 -0.000000000170 -1052.14885997468 -0.000000000071 -1052.14885997468 0.000000000005 -1052.14885997 18 1.048749531907e+03 -4.617442714268e+03 1.443347921498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55624399e-01 1.43491311e+00 -8.95760510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034531894 -0.030299708 0.001180553 -0.003581269 -0.003150695 0.000719711 0.007085952 0.005377256 0.011173553 -0.014257859 -0.001223074 0.015091360 0.025740634 0.025189820 -0.000093958 -0.001585495 0.006885500 0.004591838 -0.013151623 0.010299382 0.009931441 0.006354602 -0.019101589 -0.008163426 0.026766564 0.004488080 -0.003579428 0.005634894 -0.003706533 -0.002591554 0.003106211 -0.001821933 0.001624548 -0.001221312 0.003032061 -0.001783584 -0.011824829 0.010918678 -0.023373216 0.004690849 -0.003821077 -0.005587699 0.001943405 -0.000468199 0.007825077 -0.001670374 0.003276676 0.001216310 0.005534523 0.000742213 -0.000617354 -0.001196944 -0.005622070 -0.000504665 -0.002084811 -0.004426454 -0.005494429 0.001174348 0.005613592 0.001047236 0.010433317 -0.007544415 -0.000812329 0.005649587 0.000562180 -0.001217987 -0.006593321 0.011417037 0.000507454 -0.004562787 -0.001624515 0.005341385 0.000361177 0.001356815 -0.002813940 -0.007232888 -0.005413801 -0.007527504 0.004352483 0.001066882 -0.003892789 -0.003092437 0.003507309 0.003572150 -0.003612203 0.004235417 -0.003598744 0.005236715 -0.001584778 0.003416352 -0.003865213 -0.008160057 0.004413640 0.034531894 0.009133221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.17212531995 -1052.17213521083 -0.000009890873 -1052.17213503231 0.000000178521 -1052.17213525484 -0.000000222529 -1052.17213526136 -0.000000006520 -1052.17213526355 -0.000000002191 -1052.17213526362 -0.000000000069 -1052.17213526363 -0.000000000015 -1052.17213526 8 1.047881711207e+03 -4.586188573658e+03 1.428278000636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242997. IVT= 129572 IEndB= 129572 NGot= 2818572288 MDV= 2653813132 LenX= 2653813132 LenY= 2653776591 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22404 0.97447 1.01040 1.08317 0.92925 1.79190 1.79376 1.80207 0.22824 0.22830 0.22803 0.78380 0.80554 0.90747 0.76814 0.80674 0.98196 1.15905 0.83126 0.80501 0.70038 0.93268 0.97373 1.19546 0.06464 0.11126 0.38945 1.15914 0.83125 0.82107 0.65265 0.96219 1.15336 0.97332 0.07153 0.36572 0.08757 1.15951 0.83063 0.85903 0.73223 0.91313 0.99266 1.08335 -0.04911 0.32152 0.29994 1.17441 0.81411 0.76642 0.30130 0.87726 0.88215 0.80955 -0.11339 -0.10792 0.15194 1.17428 0.81402 0.74171 0.56524 0.88955 0.91287 0.84224 0.08950 0.22135 0.27461 1.17439 0.81396 0.76377 0.35530 0.87738 0.89404 0.80380 -0.06739 -0.14817 0.13982 1.17429 0.81416 0.74354 0.53579 0.92761 0.88216 0.83104 0.13238 0.08133 0.25959 1.17443 0.81393 0.73478 0.70374 0.81837 0.83744 0.89014 0.07778 0.01149 0.25583 1.17438 0.81405 0.75191 0.52723 0.89966 0.92478 0.79121 -0.04639 0.16337 0.22727 1.17426 0.81439 0.73326 0.70203 0.79366 0.94342 0.94727 0.10811 0.21261 0.21463 1.17426 0.81440 0.73337 0.70289 0.95577 0.80375 0.92511 0.22287 0.11292 0.20051 1.17444 0.81437 0.77703 0.39161 0.84595 0.78684 0.92873 0.00230 0.18345 0.23707 1.17426 0.81441 0.73546 0.68619 0.85144 0.95266 0.88271 0.12275 0.21241 0.15624 1.17424 0.81441 0.73263 0.70316 0.97954 0.91697 0.79641 0.22375 0.18412 0.10360 0.51447 0.22875 0.51756 0.24451 0.51319 0.24701 0.51135 0.25780 0.51363 0.27204 0.51098 0.25874 0.51379 0.27240 0.51121 0.25577 0.51081 0.25575 0.51445 0.25123 0.51032 0.26035 0.51143 0.26127 0.51056 0.26345 0.51095 0.27151 0.50255 0.20687 0.51035 0.26620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.091082 -0.162908 -0.077796 -0.142889 0.444168 -0.525378 0.393086 -0.381887 -0.317924 -0.227477 -0.643650 -0.645839 -0.141785 -0.588532 -0.628844 0.256788 0.237928 0.239796 0.230848 0.214324 0.230279 0.213803 0.233020 0.233448 0.234314 0.229331 0.227298 0.225994 0.217540 0.290575 0.223453 0.00000 -9.89371255e-02 1.23438395e+00 -1.62690199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2515 3.1375 -0.4135 3.1746 -62.6088 -96.4416 -97.9102 -1.8927 3.5026 2.2425 23.0447 -10.7881 -12.2567 -1.8927 3.5026 2.2425 -1.1653 35.8931 70.2233 28.9720 39.9561 13.0112 -4.2800 9.0644 27.8062 9.2083 -4167.6120 -1360.9119 -434.3487 -96.4003 -53.8791 -99.3703 -200.5567 -94.1615 -221.0444 -986.8326 -874.1979 -304.1634 -45.7894 -39.3877 -38.7125 0 -1052.1721353 8.506E-9 2.007E-5 17.1331961,-8.0206671,-9.112529,-1.4072051,2.6040868,1.6672522 C01 [X(C11H16Cl1N3)] -0.0989371 1.2343839 -0.1626902 @ -0.000015877 -0.000011430 -0.000013571 0.000040171 0.000039007 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0.000003967 0.000010456 -0.000001331 0.000008314 0.000003470 -0.000000681 -0.000003141 -0.000000131 209.59079999999994 AuxInfo=1/0/N:14,15,11,12,8,10,6,13,5,9,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:31ClNNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s5;s1s7;s8s9;s2;s2;s3s4;s3;s3;s6;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000143070 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.59079999999994 0 1 AuxInfo=1/0/N:14,15,11,12,8,10,6,13,5,9,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:31ClNNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s5;s1s7;s8s9;s2;s2;s3s4;s3;s3;s6;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10076.inp" -scrdir="/scratch/" chk=000143070-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 000143070 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000036 0.035448 0.010001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.874776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.8567641148 190 436 190 60 60 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:14,15,11,12,8,10,6,13,5,9,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:31ClNNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s5;s1s7;s8s9;s2;s2;s3s4;s3;s3;s6;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.085770 0.000000 4.220721 7.134582 0.000000 3.236314 4.872976 2.359949 0.000000 4.684087 1.401891 6.048645 3.749254 0.000000 4.151590 2.460303 4.704748 2.415002 1.425012 0.000000 2.855384 3.775979 3.665673 1.410125 2.500238 1.421907 0.000000 4.115113 2.467520 6.496087 4.275345 1.432403 2.448756 2.868993 0.000000 1.842451 4.245850 4.411865 2.527008 2.843980 2.429369 1.427474 2.445750 0.000000 2.784635 3.746117 5.796757 3.794248 2.459851 2.805212 2.470252 1.407497 1.405598 0.000000 6.924603 1.465970 8.485720 6.199694 2.483416 3.798874 4.983602 2.873408 5.141989 4.280805 0.000000 6.944507 1.465955 7.153037 5.051188 2.483018 2.867670 4.288410 3.806109 5.132529 4.942271 2.539645 0.000000 3.180124 5.961632 1.379893 1.312564 4.797604 3.532394 2.388852 5.156373 3.094074 4.455667 7.254445 6.161857 0.000000 4.855154 8.366958 1.464974 3.696055 7.250930 5.966991 4.867423 7.579738 5.395742 6.761894 9.681003 8.427287 2.480145 0.000000 5.171215 7.427846 1.468195 2.843734 6.476113 5.070657 4.248888 7.103943 5.195570 6.549422 8.836182 7.237096 2.478763 2.510348 0.000000 4.989318 2.730110 4.635138 2.551154 2.201874 1.092443 2.135977 3.455032 3.399968 3.896650 4.189182 2.534516 3.680087 5.949914 4.772655 0.000000 4.940016 2.734526 7.578883 5.367729 2.206110 3.452567 3.961154 1.092569 3.424159 2.157478 2.538649 4.193630 6.231135 8.634149 8.194077 4.383941 0.000000 2.874445 4.633303 6.501352 4.685421 3.451713 3.899703 3.454910 2.170036 2.164935 1.094627 4.918442 5.921708 5.191378 7.339508 7.331469 4.990860 2.476701 0.000000 6.894187 2.141829 8.707574 6.495689 2.816715 4.171624 5.211546 2.848923 5.182295 4.189774 1.109544 3.302421 7.415723 9.793869 9.226387 4.693085 2.310475 4.689674 0.000000 7.965248 2.106595 9.230728 6.979171 3.390099 4.566778 5.858280 3.959233 6.157797 5.364967 1.101697 2.577723 8.057679 10.447427 9.491665 4.742359 3.626400 6.020014 1.785658 0.000000 6.892482 2.146843 8.821193 6.477601 2.829196 4.168534 5.218328 2.883310 5.200520 4.215978 1.110421 3.267129 7.582940 10.053858 9.125404 4.671776 2.360117 4.716642 1.793173 1.787834 0.000000 7.980417 2.107705 8.225209 6.150471 3.390706 3.953574 5.375439 4.575097 6.151789 5.825033 2.579289 1.101782 7.251455 9.488404 8.272974 3.622308 4.748184 6.738885 3.368402 2.140010 3.339955 0.000000 6.921114 2.140542 6.672516 4.773098 2.813727 2.841308 4.179168 4.176403 5.165219 5.165062 3.302112 1.109477 5.742070 7.862789 6.821789 2.307134 4.694086 6.186678 3.809176 3.367456 4.168025 1.787170 0.000000 6.918564 2.145366 6.875104 4.797432 2.826041 2.875998 4.215285 4.172780 5.183687 5.164808 3.266675 1.110218 6.000648 8.234177 6.753952 2.350757 4.675552 6.175142 4.167869 3.339153 3.716994 1.788882 1.791851 0.000000 2.856456 6.201356 2.081862 2.136399 4.979942 3.900472 2.707315 5.121590 3.011804 4.289585 7.387980 6.567218 1.103483 2.591531 3.433093 4.235528 6.138147 4.887897 7.384517 8.245132 7.746962 7.638126 6.108573 6.573342 0.000000 5.105744 9.158920 2.130959 4.347596 7.990521 6.715613 5.526676 8.231581 5.924343 7.307275 10.457252 9.262677 3.206468 1.108368 2.807901 6.744568 9.279765 7.796912 10.598894 11.258246 10.744179 10.339705 8.772256 8.994647 3.353376 0.000000 4.476179 8.291043 2.113872 3.875147 7.126318 5.959736 4.808904 7.307669 5.125811 6.418252 9.524841 8.492929 2.563428 1.103033 3.440021 6.090908 8.315005 6.901910 9.514674 10.337147 9.918251 9.549955 7.911812 8.432457 2.187990 1.791073 0.000000 5.879002 8.834282 2.131228 4.350180 7.826339 6.507765 5.566093 8.291188 6.248363 7.590456 10.189084 8.740960 3.221849 1.108345 2.814605 6.335833 9.349527 8.232955 10.310887 10.879340 10.648880 9.760751 8.071864 8.557265 3.374556 1.794395 1.792991 0.000000 6.161054 7.921123 2.128234 3.623114 7.093029 5.668182 5.017706 7.851593 6.078416 7.405161 9.366319 7.555653 3.226981 2.794248 1.107511 5.200062 8.939982 8.237579 9.765351 9.935671 9.747469 8.538594 7.026329 7.080306 4.097308 3.180012 3.790917 2.644172 0.000000 5.017557 6.579088 2.087688 2.331459 5.697283 4.303548 3.654759 6.419710 4.734814 6.006023 7.989061 6.345933 2.519915 3.417878 1.100971 3.939224 7.495832 6.860966 8.467770 8.612049 8.240626 7.370680 6.028302 5.779370 3.610251 3.791172 4.200262 3.782646 1.804905 0.000000 5.396020 8.233948 2.130692 3.583582 7.226568 5.861073 4.931972 7.741155 5.703412 7.070067 9.607915 8.108577 3.190071 2.820731 1.107880 5.648812 8.818434 7.758544 10.020855 10.300068 9.799994 9.149686 7.780207 7.557725 4.062504 2.666208 3.804693 3.230973 1.798588 1.801768 0.000000 C11H16ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.59079999999994 AuxInfo=1/0/N:14,15,11,12,8,10,6,13,5,9,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:31ClNNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4s6;s5;s1s7;s8s9;s2;s2;s3s4;s3;s3;s6;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8469926 0.2703295 0.2123973 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= 8001 NPrTT= 39702 LenC2= 7090 LenP2D= 22801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.24D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1051.91401337415 -1051.93826958629 -0.024256212144 -1052.08695657946 -0.148686993171 -1051.54794465878 0.539011920683 -1052.11277183649 -0.564827177711 -1052.17018077197 -0.057408935479 -1052.17191944017 -0.001738668200 -1052.17199426935 -0.000074829177 -1052.17204647949 -0.000052210144 -1052.17205126776 -0.000004788274 -1052.17216939294 -0.000118125175 -1052.17216949815 -0.000000105215 -1052.17216953826 -0.000000040108 -1052.17216977226 -0.000000234000 -1052.17216980429 -0.000000032026 -1052.17216980491 -0.000000000621 -1052.17216980501 -0.000000000103 -1052.17216980502 -0.000000000010 -1052.17216981 18 1.047881616008e+03 -4.586188687923e+03 1.428278137995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122618. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.13D-15 1.04D-09 XBig12= 5.70D+02 1.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 1.31D+02 1.80D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 6.64D-01 8.84D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 3.02D-04 1.79D-03. 54 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 4.17D-08 1.74D-05. 6 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 2.30D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 1.15D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.602 1.104 157.800 0.705 2.978 87.135 448.701 -4.698 288.209 -0.543 7.778 137.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1553.500S 2017-07-17T15:26:45.000+02:00 -100.68081 -14.03067 -14.01214 -13.96881 -9.96243 -9.93534 -9.93384 -9.93333 -9.93262 -9.92437 -9.92301 -9.91874 -9.89703 -9.88641 -9.88121 -9.15981 -6.98533 -6.97185 -6.97183 -0.88469 -0.85787 -0.82257 -0.76790 -0.73159 -0.67519 -0.66188 -0.65841 -0.65238 -0.62050 -0.58231 -0.54056 -0.52406 -0.49608 -0.47349 -0.45580 -0.43389 -0.42479 -0.41950 -0.40675 -0.40586 -0.39079 -0.38220 -0.37046 -0.36043 -0.35912 -0.35787 -0.35006 -0.33961 -0.33838 -0.33129 -0.31999 -0.30420 -0.29508 -0.27627 -0.24958 -0.24381 -0.22115 -0.18929 -0.16629 -0.14975 -0.03196 -0.01032 0.00241 0.01531 0.07609 0.07914 0.08887 0.09363 0.09684 0.10163 0.11877 0.12384 0.12757 0.13601 0.14443 0.14733 0.14944 0.15797 0.16164 0.17379 0.18074 0.18248 0.18943 0.19126 0.19637 0.20750 0.22088 0.22196 0.23443 0.23658 0.24641 0.25368 0.27680 0.27801 0.29527 0.29743 0.30890 0.31133 0.32657 0.33203 0.33628 0.34380 0.34734 0.35824 0.36525 0.36672 0.37342 0.38393 0.39694 0.40153 0.41332 0.41460 0.42997 0.43332 0.44059 0.44772 0.46142 0.46691 0.48395 0.50655 0.51294 0.52937 0.55688 0.57365 0.58514 0.60544 0.62765 0.63269 0.63803 0.65653 0.69299 0.69636 0.71140 0.73045 0.74009 0.76495 0.77082 0.81425 0.84610 0.84870 0.87595 0.88564 0.91351 0.92409 0.94271 0.97804 0.99876 1.01091 1.03198 1.03951 1.04750 1.06153 1.07396 1.08159 1.08554 1.09850 1.10646 1.11146 1.13345 1.15131 1.16227 1.18848 1.20518 1.22454 1.25743 1.31645 1.35142 1.38956 1.43889 1.48970 1.56809 5.90698 5.93522 5.96443 8.85452 22.30032 22.46366 22.52043 22.53192 22.57330 22.57709 22.58579 22.60159 22.66753 22.73300 22.79982 31.47424 31.55897 31.58065 217.75934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.091037 -0.163099 -0.077808 -0.142833 0.444458 -0.525519 0.393073 -0.381908 -0.318002 -0.227507 -0.643700 -0.645684 -0.141957 -0.588553 -0.628752 0.256821 0.237962 0.239795 0.230865 0.214337 0.230294 0.213765 0.233001 0.233408 0.234384 0.229343 0.227322 0.226007 0.217512 0.290571 0.223440 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 Cl N N N C C C C C C C C C C C -0.091037 -0.163099 -0.077808 -0.142833 0.444458 -0.268698 0.393073 -0.143945 -0.318002 0.012289 0.031796 0.034490 0.092427 0.094118 0.102771 0.00000 -2.81231700e-02 -1.10905402e+00 5.73548449e-01 2.62602037e+02 1.10400616e+00 1.57800465e+02 7.04873799e-01 2.97827101e+00 8.71352154e+01 -5.8425 -3.2588 -0.0019 -0.0019 -0.0016 7.6149 38.4234 50.5497 58.2806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3743 50.4895 58.2797 69.5521 88.0244 98.3087 102.6454 137.0315 169.1136 179.9279 200.8092 212.6634 230.0642 265.1344 267.4239 298.9542 327.1778 348.3916 366.4805 402.6994 454.3519 460.8964 483.5674 551.6076 600.2772 629.3388 640.3358 691.9098 720.9684 776.2081 847.9874 864.0110 893.4894 917.5662 952.7273 970.3249 1011.9515 1058.1665 1059.9838 1089.3704 1097.5491 1109.2415 1110.9293 1144.4056 1150.9386 1153.1125 1205.4304 1242.9613 1259.0179 1268.8470 1347.8691 1367.6464 1372.0335 1389.6557 1414.7310 1431.4412 1432.3670 1444.7364 1459.1259 1460.2222 1462.8216 1472.9530 1476.1608 1482.7091 1486.1962 1495.2619 1509.4096 1512.0610 1557.0539 1603.9953 1654.6335 2930.8579 2940.0767 2952.1969 2961.2241 2994.0502 2997.2778 3020.8449 3031.9058 3034.4972 3087.9447 3090.4979 3100.4187 3108.4857 3149.9963 3174.6035 3177.7927 2.9729 2.8648 3.8471 3.4272 2.8162 1.4603 2.0669 1.0574 4.4801 1.7050 1.3711 2.2095 2.4172 5.9371 3.6170 6.1473 4.2893 3.3267 3.2737 2.6127 3.4074 3.2500 4.1056 4.0233 5.5704 4.1163 5.8897 2.9205 6.0585 1.5018 1.8081 3.6890 4.9898 1.3168 1.4730 2.8373 5.0246 1.4903 1.3705 1.7667 1.2278 1.3159 1.2405 1.3726 1.5452 1.5963 2.1134 3.2492 1.4695 3.9365 2.5106 6.6366 1.7294 2.6985 1.1549 1.3181 1.3918 1.3726 1.0449 1.4126 1.0449 1.0503 1.1968 2.0433 1.0468 1.1028 1.2040 1.2921 6.5944 6.0422 6.3613 1.0372 1.0398 1.0356 1.0356 1.0990 1.1022 1.1014 1.0894 1.1014 1.0974 1.0956 1.0936 1.0976 1.0882 1.0911 1.0937 0.0026 0.0043 0.0077 0.0098 0.0129 0.0083 0.0128 0.0117 0.0755 0.0325 0.0326 0.0589 0.0754 0.2459 0.1524 0.3237 0.2705 0.2379 0.2591 0.2496 0.4144 0.4068 0.5656 0.7213 1.1826 0.9606 1.4228 0.8238 1.8554 0.5331 0.7661 1.6226 2.3470 0.6532 0.7878 1.5740 3.0316 0.9832 0.9073 1.2353 0.8714 0.9540 0.9021 1.0591 1.2060 1.2506 1.8093 2.9576 1.3724 3.7341 2.6873 7.3138 1.9181 3.0703 1.3619 1.5912 1.6824 1.6880 1.3107 1.7747 1.3174 1.3425 1.5366 2.6467 1.3623 1.4527 1.6162 1.7405 9.4196 9.1591 10.2613 5.2492 5.2958 5.3176 5.3503 5.8044 5.8339 5.9218 5.9002 5.9754 6.1655 6.1655 6.1938 6.2486 6.3616 6.4791 6.5074 3.2586 0.2738 4.0454 2.8792 2.0705 0.1579 0.6268 0.1928 0.0770 0.3610 0.7853 2.5823 1.9431 0.4123 1.8637 1.6462 5.2570 11.6014 14.6913 0.7933 7.3198 4.6725 0.8680 1.7995 23.7225 6.6228 4.6159 2.0467 4.8505 38.3395 42.8851 10.8478 4.3702 1.4081 21.5494 45.7770 32.6019 20.4792 6.1279 266.5855 3.1273 1.5690 0.0338 0.7638 1.3859 28.4384 1.6588 20.8098 12.3056 40.8835 56.1370 25.2001 28.9063 49.7507 25.7193 26.1858 33.2094 14.6571 9.6952 30.1160 1.5179 20.3194 24.2365 51.6879 20.9506 8.8404 148.3882 18.0360 61.5138 786.6898 638.1573 122.3647 91.2045 87.7047 148.8283 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