Gaussian 09 GINC-KIMIK2069 CBGUSER 000138284 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.2147999999999 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26707.inp" -scrdir="/scratch/" chk=000138284.chk nprocshared=4 mem=3GB #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 000138284 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 2 3 4 6 5 7 8 10 9 11 12 16 13 17 14 18 15 19 20 21 22 23 24 25 14 26 15 27 28 29 1.7887 1.7855 1.395 1.3948 1.3965 1.3963 1.395 1.4955 1.3949 1.4956 1.3949 1.0873 1.3949 1.0874 1.395 1.0869 1.395 1.0868 1.0951 1.0951 1.0959 1.095 1.095 1.0958 1.3947 1.0861 1.3948 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 4 1 1 5 2 2 8 3 3 9 2 2 12 3 3 13 4 4 14 5 5 15 4 4 4 20 20 21 5 5 5 23 23 24 6 6 14 7 7 15 8 8 12 9 9 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 6 5 7 7 8 10 10 9 11 11 12 16 16 13 17 17 14 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 12 28 28 13 29 29 101.0692 121.6933 118.3005 120.0062 121.806 118.4117 119.7823 119.9903 122.0354 117.9742 120.1001 121.9221 117.9777 119.9988 121.5528 118.4466 120.1209 121.4647 118.4127 119.9966 121.0904 118.913 120.0023 121.0836 118.9141 110.6927 110.6981 111.8203 109.6428 106.92 106.9216 110.6898 110.7038 111.8127 109.6461 106.9215 106.9217 120.0028 120.0131 119.984 119.9912 120.0219 119.9868 120.0052 120.0076 119.9872 120.0032 120.0112 119.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 2 2 1 1 6 6 1 1 4 4 1 1 7 7 1 1 5 5 2 2 10 10 2 2 2 8 8 8 3 3 11 11 3 3 3 9 9 9 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 26 26 7 7 27 27 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 2 2 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 6 5 7 8 10 8 10 12 16 12 16 9 11 9 11 13 17 13 17 14 18 14 18 20 21 22 20 21 22 15 19 15 19 23 24 25 23 24 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 8 28 8 28 9 29 9 29 -120.0085 59.996 -120.0114 60.0039 -179.9994 -0.0298 -0.004 179.9656 -179.9927 0.4998 0.0117 -179.4958 179.9946 -0.0153 -0.0209 179.9692 -179.9968 0.4856 0.0181 -179.4994 -0.0008 -179.999 -179.9716 0.0302 -60.7892 61.0033 -179.8901 119.181 -119.0265 0.0801 0.0148 179.9988 -179.9757 0.0083 -60.787 61.0117 -179.8828 119.2034 -118.998 0.1075 -0.0146 -179.8999 179.508 -0.3772 -0.0093 -179.901 179.5228 -0.3689 -0.0021 179.9775 179.9961 -0.0243 -0.0059 179.9685 -179.9902 -0.0158 0.0098 -179.9698 179.8951 -0.0845 0.0032 -179.9712 179.8949 -0.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6957 LenP2D= 22898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.40D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00137 0.00336 0.01095 0.01586 0.01677 0.01726 0.02058 0.02066 0.02113 0.02134 0.02147 0.02151 0.02154 0.02155 0.02158 0.02167 0.02204 0.02221 0.02269 0.02355 0.02627 0.06656 0.07134 0.07180 0.07237 0.13487 0.13924 0.15060 0.15635 0.15732 0.15905 0.15978 0.15992 0.15997 0.16008 0.16018 0.16067 0.16152 0.16357 0.17214 0.20574 0.21199 0.22066 0.22314 0.22523 0.22657 0.24313 0.24831 0.25601 0.26350 0.27315 0.31889 0.32742 0.33298 0.34118 0.34147 0.34170 0.34228 0.34333 0.34714 0.35047 0.35128 0.35171 0.35229 0.35273 0.35275 0.35280 0.35517 0.41007 0.42292 0.42886 0.43264 0.43866 0.44930 0.45678 0.46392 0.46407 0.47220 0.49899 0.51689 RFO step: Lambda=-7.84789925D-08. 1 2 3 0.00145575 0.00000150 0.00000000 0.00000118 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 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.50295 3.49538 2.69357 2.67162 2.68999 2.67445 2.68081 2.86674 2.68600 2.86731 2.66813 2.06850 2.66614 2.06884 2.66937 2.07264 2.66736 2.07219 2.09226 2.09068 2.08449 2.09076 2.08747 2.08516 2.67032 2.07042 2.67294 2.06988 2.07010 2.07055 1.79241 2.04547 2.12357 2.11336 2.08544 2.08003 2.11588 2.05307 2.12503 2.10508 2.04948 2.13554 2.09817 2.09513 2.09398 2.09406 2.09817 2.08297 2.10202 2.12542 2.06738 2.09038 2.12468 2.06888 2.08961 1.94696 1.94152 1.93696 1.86028 1.88147 1.89359 1.94445 1.94189 1.93511 1.85804 1.88184 1.89966 2.09278 2.08745 2.10293 2.08607 2.09309 2.10398 2.08654 2.09568 2.10097 2.09196 2.09300 2.09823 -2.73840 0.44533 -2.16544 1.04042 -3.10949 0.02954 -0.00977 3.12926 3.11217 -0.03575 0.01434 -3.13358 -3.08547 0.05289 -0.00950 3.12887 3.09458 -0.05411 0.01840 -3.13028 0.00068 -3.13644 -3.13838 0.00768 -1.15102 0.92364 3.03375 1.98794 -2.22059 -0.11048 -0.00173 -3.13868 -3.14016 0.00607 -1.24490 0.82552 2.94234 1.89338 -2.31939 -0.20257 -0.00957 3.13934 3.13835 0.00407 -0.01573 3.13626 3.13303 0.00184 0.00384 -3.13787 3.14091 -0.00080 0.00411 -3.13836 3.14101 -0.00146 0.00061 -3.14086 3.13482 -0.00665 0.00467 -3.13605 3.13579 -0.00492 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00005 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00005 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00010 -0.00010 -0.00002 -0.00011 -0.00002 0.00014 -0.00002 0.00014 -0.00006 -0.00001 -0.00006 -0.00001 -0.00017 -0.00003 -0.00008 0.00005 0.00011 0.00010 0.00003 0.00001 0.00009 0.00007 -0.00007 -0.00009 0.00037 0.00035 0.00032 0.00053 0.00051 0.00049 0.00008 0.00003 -0.00005 -0.00010 0.00056 0.00054 0.00054 0.00070 0.00068 0.00068 0.00008 0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00005 -0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00008 0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00003 -0.00012 -0.00017 0.00025 -0.00015 0.00010 -0.00004 -0.00012 0.00001 -0.00008 0.00002 0.00013 0.00003 0.00017 -0.00001 0.00012 0.00001 0.00011 0.00001 -0.00004 0.00000 0.00007 0.00004 0.00001 0.00005 -0.00006 0.00002 -0.00011 0.00001 0.00002 0.00002 -0.00004 0.00016 -0.00012 0.00002 0.00010 0.00010 -0.00011 0.00003 -0.00008 0.00004 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00004 0.00011 -0.00004 -0.00007 -0.00008 0.00012 -0.00003 0.00004 0.00011 -0.00014 -0.00002 0.00005 0.00006 -0.00001 0.00001 -0.00008 -0.00011 0.00023 -0.00007 0.00012 -0.00007 -0.00010 0.00001 -0.00004 0.00003 -0.00005 -0.00003 0.00009 0.00007 -0.00008 0.00001 -0.00001 -0.00008 0.00009 0.00135 -0.00028 0.00162 0.00000 -0.00146 -0.00118 0.00015 0.00043 0.00108 0.00151 -0.00061 -0.00018 -0.00095 -0.00092 0.00071 0.00074 0.00040 0.00110 -0.00125 -0.00056 0.00027 -0.00006 0.00000 -0.00033 0.00150 0.00150 0.00147 0.00179 0.00179 0.00176 0.00012 -0.00029 0.00009 -0.00032 -0.00268 -0.00245 -0.00247 -0.00264 -0.00241 -0.00244 0.00065 0.00017 0.00021 -0.00026 0.00095 0.00049 0.00025 -0.00022 -0.00024 -0.00017 0.00009 0.00016 -0.00040 -0.00024 0.00001 0.00017 -0.00023 -0.00029 0.00025 0.00019 -0.00014 -0.00029 0.00032 0.00017 -0.00008 -0.00017 0.00021 -0.00015 0.00008 -0.00005 -0.00013 0.00001 -0.00008 0.00004 0.00013 0.00003 0.00016 -0.00001 0.00012 0.00003 0.00010 0.00002 -0.00004 0.00002 0.00007 0.00004 0.00002 0.00004 -0.00006 0.00002 -0.00009 0.00001 0.00002 0.00002 -0.00012 0.00010 -0.00006 0.00002 0.00015 0.00003 -0.00009 0.00004 -0.00015 0.00010 0.00004 -0.00004 0.00001 -0.00005 -0.00001 0.00006 0.00009 -0.00008 0.00000 -0.00008 0.00009 -0.00001 0.00004 0.00008 -0.00012 -0.00003 0.00002 0.00005 -0.00001 0.00004 -0.00008 -0.00010 0.00022 -0.00007 0.00011 -0.00006 -0.00010 0.00002 -0.00006 0.00005 -0.00005 -0.00004 0.00009 0.00005 -0.00010 0.00004 -0.00001 -0.00010 0.00011 0.00125 -0.00037 0.00160 -0.00011 -0.00148 -0.00105 0.00013 0.00057 0.00102 0.00150 -0.00067 -0.00020 -0.00112 -0.00095 0.00063 0.00079 0.00052 0.00120 -0.00123 -0.00055 0.00036 0.00001 -0.00007 -0.00042 0.00187 0.00185 0.00179 0.00232 0.00230 0.00224 0.00020 -0.00026 0.00003 -0.00042 -0.00212 -0.00190 -0.00193 -0.00194 -0.00173 -0.00176 0.00073 0.00020 0.00025 -0.00027 0.00099 0.00046 0.00030 -0.00022 -0.00031 -0.00018 0.00004 0.00017 -0.00042 -0.00027 0.00004 0.00020 -0.00024 -0.00037 0.00028 0.00016 -0.00018 -0.00033 0.00035 0.00020 3.50287 3.49521 2.69378 2.67147 2.69007 2.67440 2.68068 2.86675 2.68591 2.86735 2.66827 2.06853 2.66631 2.06883 2.66948 2.07266 2.66746 2.07221 2.09222 2.09071 2.08455 2.09079 2.08750 2.08521 2.67027 2.07044 2.67284 2.06989 2.07012 2.07057 1.79228 2.04557 2.12350 2.11338 2.08559 2.08006 2.11579 2.05311 2.12488 2.10519 2.04952 2.13549 2.09817 2.09508 2.09397 2.09412 2.09826 2.08288 2.10202 2.12534 2.06747 2.09037 2.12472 2.06896 2.08949 1.94694 1.94154 1.93700 1.86027 1.88152 1.89351 1.94435 1.94211 1.93504 1.85815 1.88178 1.89956 2.09280 2.08740 2.10297 2.08602 2.09306 2.10407 2.08659 2.09558 2.10101 2.09195 2.09290 2.09834 -2.73715 0.44495 -2.16384 1.04031 -3.11098 0.02849 -0.00964 3.12983 3.11319 -0.03425 0.01367 -3.13377 -3.08659 0.05194 -0.00887 3.12966 3.09509 -0.05292 0.01718 -3.13083 0.00105 -3.13643 -3.13845 0.00726 -1.14915 0.92549 3.03555 1.99025 -2.21829 -0.10823 -0.00153 -3.13894 -3.14013 0.00564 -1.24701 0.82362 2.94041 1.89143 -2.32112 -0.20433 -0.00884 3.13955 3.13859 0.00380 -0.01475 3.13672 3.13333 0.00162 0.00353 -3.13806 3.14095 -0.00063 0.00369 -3.13863 3.14106 -0.00126 0.00037 -3.14122 3.13511 -0.00649 0.00449 -3.13638 3.13614 -0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.005761 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.620978e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 2 3 4 6 5 7 8 10 9 11 12 16 13 17 14 18 15 19 20 21 22 23 24 25 14 26 15 27 28 29 1.8537 1.8497 1.4254 1.4138 1.4235 1.4153 1.4186 1.517 1.4214 1.5173 1.4119 1.0946 1.4109 1.0948 1.4126 1.0968 1.4115 1.0966 1.1072 1.1063 1.1031 1.1064 1.1046 1.1034 1.4131 1.0956 1.4145 1.0953 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 1 1 4 1 1 5 2 2 8 3 3 9 2 2 12 3 3 13 4 4 14 5 5 15 4 4 4 20 20 21 5 5 5 23 23 24 6 6 14 7 7 15 8 8 12 9 9 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 6 5 7 7 8 10 10 9 11 11 12 16 16 13 17 17 14 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 12 28 28 13 29 29 102.6973 117.1969 121.6713 121.0869 119.487 119.177 121.2308 117.6323 121.7551 120.6125 117.4265 122.3572 120.216 120.0419 119.9761 119.981 120.2164 119.3452 120.4371 121.7774 118.4519 119.7702 121.7355 118.5381 119.7259 111.5528 111.241 110.9794 106.5859 107.8005 108.4949 111.409 111.2621 110.8739 106.4577 107.8215 108.8426 119.9074 119.6023 120.4889 119.5228 119.9255 120.549 119.5497 120.0736 120.3767 119.8603 119.9201 120.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 2 2 1 1 6 6 1 1 4 4 1 1 7 7 1 1 5 5 2 2 10 10 2 2 2 8 8 8 3 3 11 11 3 3 3 9 9 9 2 2 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 26 26 7 7 27 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 2 2 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 6 5 7 8 10 8 10 12 16 12 16 9 11 9 11 13 17 13 17 14 18 14 18 20 21 22 20 21 22 15 19 15 19 23 24 25 23 24 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 8 28 8 28 9 29 9 -156.8988 25.5154 -124.0705 59.6114 -178.1608 1.6924 -0.56 179.2932 178.3142 -2.0481 0.8216 -179.5407 -176.7843 3.0306 -0.5441 179.2709 177.3062 -3.1004 1.0545 -179.3521 0.0392 -179.705 -179.8157 0.44 -65.9485 52.9205 173.8213 113.9004 -127.2306 -6.3298 -0.0989 -179.8332 -179.9179 0.3477 -71.3275 47.299 168.5837 108.4824 -132.8911 -11.6064 -0.5482 179.8711 179.8141 0.2334 -0.9014 179.6946 179.5096 0.1056 0.22 -179.787 179.9609 -0.046 0.2354 -179.8148 179.9667 -0.0836 0.0352 -179.9578 179.6121 -0.3809 0.2673 -179.6823 179.6675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.2147999999999 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.788651 0.000000 1.785542 2.759308 0.000000 2.786916 1.394962 3.842436 0.000000 2.786931 3.844763 1.396549 5.082195 0.000000 2.740521 1.394834 3.197819 2.416111 3.926653 0.000000 2.740474 3.199469 1.396274 3.926644 2.415998 3.679320 0.000000 4.079999 2.416053 4.952495 1.394991 6.124651 2.789803 4.888889 0.000000 4.079905 4.954310 2.418669 6.124503 1.394882 4.888694 2.789641 7.058845 0.000000 3.138262 2.528971 4.329526 1.495515 5.661611 3.802202 4.311828 2.477853 6.720596 0.000000 3.138236 4.331862 2.529012 5.661548 1.495575 4.311705 3.802124 6.720628 2.477859 6.263021 0.000000 4.048391 2.415955 4.470805 2.789865 5.205817 1.394886 4.692424 2.415998 6.017979 4.284769 5.630652 0.000000 4.048430 4.472201 2.418696 5.205782 2.789948 4.692475 1.394897 6.018142 2.416078 5.630721 4.284915 5.579931 0.000000 4.577858 2.789688 5.209410 2.416146 6.176214 2.415886 5.215416 1.394983 7.012756 3.768469 6.707488 1.394699 6.183426 0.000000 4.577868 5.210985 2.792808 6.176178 2.416120 5.215350 2.415858 7.012891 1.394980 6.707585 3.768516 6.183359 1.394820 7.015947 0.000000 2.885587 2.171416 3.007422 3.411656 3.346810 1.087309 3.728556 3.876802 4.266075 4.696531 3.551602 2.138423 4.571841 3.390484 4.801036 0.000000 2.885978 3.008929 2.171850 3.347059 3.411763 3.728786 1.087368 4.266426 3.876691 3.552042 4.696736 4.571877 2.138110 4.801207 3.390322 4.078324 0.000000 4.952874 3.408240 5.866578 2.166357 7.101782 3.876515 5.679092 1.086855 8.014960 2.686207 7.735784 3.393446 6.786538 2.143195 7.877209 4.963353 4.918467 0.000000 4.952713 5.868358 3.410545 7.101619 2.166179 5.678893 3.876345 8.014958 1.086845 7.735708 2.686086 6.786418 3.393540 7.877092 2.143197 4.918141 4.963231 9.000695 0.000000 3.062761 2.853520 4.559232 2.143182 5.789798 4.162995 4.819928 3.198999 6.975005 1.095104 6.159939 4.792738 6.193648 4.407067 7.146333 4.947353 4.213833 3.436469 7.931867 0.000000 3.065398 2.854970 3.921100 2.143218 5.298334 4.164288 3.677559 3.198096 6.235867 1.095062 6.082194 4.793182 4.933415 4.406653 6.084308 4.952025 2.821666 3.434695 7.283817 1.790155 0.000000 4.230362 3.438648 5.359958 2.157791 6.711639 4.573896 5.197202 2.566213 7.719710 1.095938 7.348209 4.780082 6.446644 3.960136 7.605928 5.554663 4.323948 2.304178 8.752606 1.760374 1.760359 0.000000 3.062531 4.561696 2.852750 5.789520 2.143102 4.819575 4.162809 6.974800 3.198999 6.159761 1.094976 6.193319 4.792799 7.145987 4.407100 4.213093 4.947501 7.931736 3.436363 5.893583 5.963161 7.254995 0.000000 3.065651 3.923239 2.854440 5.298501 2.143303 3.677560 4.164291 6.236067 3.197940 6.082425 1.095011 4.933461 4.793312 6.084334 4.406587 2.821318 4.952363 7.284071 3.434386 5.963573 6.087901 7.139647 1.790044 0.000000 4.230170 5.362052 3.439132 6.711470 2.157630 5.197056 4.573622 7.719673 2.566102 7.348051 1.095781 6.446602 4.780057 7.605814 3.960025 4.323598 5.554623 8.752593 2.304000 7.255008 7.139231 8.430747 1.760161 1.760191 0.000000 4.894627 3.400277 5.122354 3.875962 5.640312 2.154275 5.367398 3.400129 6.319373 5.370797 5.981798 1.086098 6.077148 2.153796 6.518759 2.456137 5.375703 4.287187 6.969493 5.859296 5.860327 5.843020 6.667295 5.205360 6.664578 0.000000 4.894638 5.123362 3.402697 5.640278 3.875995 5.367453 2.154336 6.319555 3.400176 5.981877 5.370892 6.077147 1.086047 6.518858 2.153894 5.375704 2.455730 6.969621 4.287271 6.667621 5.205378 6.664587 5.859313 5.860408 5.842950 6.569064 0.000000 5.663808 3.875699 6.240864 3.400361 7.172872 3.399959 6.165669 2.154232 7.935884 4.631446 7.707643 2.153759 7.038803 1.086012 7.875651 4.282871 5.719465 2.463613 8.775350 5.293671 5.293016 4.625510 8.188502 7.045983 8.566406 2.480280 7.282354 0.000000 5.663824 6.242291 3.878824 7.172850 3.400336 6.165613 3.399956 7.936042 2.154272 7.707757 4.631494 7.038758 2.153855 7.875677 1.086017 5.719353 4.282662 8.775479 2.463685 8.188863 7.045991 8.566522 5.293729 5.292916 4.625426 7.282272 2.480400 8.672652 0.000000 0.9824944 0.3416574 0.3370226 -9.90331 -9.90324 -9.90111 -9.90103 -9.90035 -9.90025 -9.89974 -9.89962 -9.88429 -9.88413 -7.68411 -5.70736 -5.70171 -5.69289 -0.80455 -0.79039 -0.73350 -0.70778 -0.70493 -0.68177 -0.64056 -0.62108 -0.61102 -0.55668 -0.54283 -0.52949 -0.51120 -0.46510 -0.44568 -0.42334 -0.42176 -0.40715 -0.39456 -0.38638 -0.38300 -0.37324 -0.36662 -0.36563 -0.34652 -0.33649 -0.33319 -0.32016 -0.31844 -0.30559 -0.30480 -0.30012 -0.28019 -0.24118 -0.23088 -0.22226 -0.21937 -0.18566 -0.04625 -0.04160 -0.03237 -0.02624 0.04705 0.05029 0.09396 0.09699 0.10430 0.11255 0.12639 0.12893 0.13444 0.13593 0.13852 0.14342 0.14713 0.14918 0.16326 0.16707 0.17383 0.18327 0.18970 0.19651 0.22412 0.23269 0.24013 0.25106 0.25123 0.25414 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74099 1.22742 0.97709 1.00744 1.06935 0.85417 1.78932 1.81178 1.79693 0.21169 0.20811 0.21122 0.59292 0.88011 0.68079 0.22809 0.86566 0.54303 1.17433 0.81386 0.74032 0.60205 0.86838 0.90288 0.84857 0.09252 0.20299 0.13363 1.17433 0.81387 0.74024 0.60302 0.86884 0.90233 0.84893 0.09221 0.20501 0.13354 1.17436 0.81389 0.75971 0.36390 0.89375 0.85826 0.85149 -0.19667 -0.01453 0.04203 1.17436 0.81389 0.75970 0.36460 0.89350 0.85774 0.85133 -0.19668 -0.01465 0.04163 1.17437 0.81400 0.75759 0.48773 0.90586 0.87045 0.85064 0.12971 0.14276 0.04072 1.17437 0.81400 0.75762 0.48803 0.90563 0.86990 0.85050 0.12929 0.14301 0.04032 1.17436 0.81402 0.75446 0.52169 0.89851 0.88078 0.85443 0.18759 0.19551 0.14349 1.17436 0.81402 0.75442 0.52169 0.89855 0.88076 0.85457 0.18756 0.19550 0.14366 1.17415 0.81427 0.72500 0.71012 0.93825 0.89743 0.91813 0.24734 0.18125 0.20942 1.17415 0.81427 0.72500 0.71023 0.93823 0.89754 0.91818 0.24736 0.18133 0.20945 1.17437 0.81412 0.75548 0.50873 0.88596 0.88319 0.85940 0.01855 0.17394 0.17317 1.17437 0.81412 0.75546 0.50863 0.88593 0.88312 0.85952 0.01882 0.17383 0.17314 1.17439 0.81412 0.75708 0.50918 0.89945 0.86708 0.85711 0.12396 0.05855 0.17038 1.17439 0.81412 0.75708 0.50944 0.89938 0.86700 0.85712 0.12390 0.05845 0.17026 0.51889 0.23128 0.51895 0.23178 0.52063 0.23559 0.52063 0.23562 0.51156 0.24513 0.51122 0.24963 0.51569 0.26068 0.51162 0.24512 0.51125 0.24971 0.51575 0.26062 0.52020 0.24536 0.52022 0.24540 0.52072 0.24631 0.52074 0.24635 -0.0099 0.0013 1.3378 1.3378 -85.5431 -90.8801 -96.5124 5.4620 0.0030 0.0030 5.4354 0.0984 -5.5338 5.4620 0.0030 0.0030 -0.0916 0.0223 44.1115 -0.0429 -0.0002 33.8453 -0.0165 -0.0088 22.9154 -17.3675 -3245.2701 -802.8904 -850.6493 62.3117 0.0271 -34.4385 0.0257 0.0621 0.0068 -698.7850 -667.2991 -267.0839 0.0285 0.0265 -40.3713 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 0 200.2147999999999 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.853682 0.000000 1.849678 2.892180 0.000000 2.807679 1.425376 4.189245 0.000000 2.835429 4.008065 1.423483 5.347158 0.000000 2.861258 1.413762 3.130522 2.472125 4.064105 0.000000 2.824294 3.349852 1.415258 4.543064 2.473528 3.364758 0.000000 4.126535 2.433074 5.286009 1.418625 6.426653 2.813708 5.462988 0.000000 4.143935 5.144284 2.431150 6.524399 1.421368 4.951382 2.812468 7.504892 0.000000 3.092181 2.570806 4.780377 1.517016 5.913240 3.870093 5.235427 2.550614 7.181269 0.000000 3.164007 4.467593 2.576910 5.685225 1.517316 4.673225 3.876365 6.810563 2.548190 6.093295 0.000000 4.172486 2.447625 4.511760 2.856642 5.426003 1.411915 4.549791 2.441507 6.208784 4.373575 6.008763 0.000000 4.146205 4.659952 2.450156 5.892334 2.863444 4.405926 1.410861 6.706527 2.445633 6.642361 4.380552 5.468746 0.000000 4.677011 2.824275 5.430469 2.473548 6.474000 2.445371 5.479447 1.412567 7.385527 3.859592 6.961146 1.413075 6.539646 0.000000 4.668466 5.419286 2.820194 6.762612 2.474516 5.103447 2.440895 7.634549 1.411507 7.499813 3.857215 6.235968 1.414457 7.422979 0.000000 3.001014 2.177905 2.647296 3.460597 3.336848 1.094604 2.896929 3.908306 4.050580 4.747050 4.066750 2.176295 3.707842 3.437455 4.216417 0.000000 2.929770 3.081492 2.172586 4.035573 3.456948 3.229662 1.094782 4.871764 3.907154 4.705942 4.747922 4.244093 2.180373 4.971348 3.437737 3.088060 0.000000 4.975000 3.425156 6.268239 2.167489 7.432329 3.910498 6.429859 1.096791 8.543952 2.735056 7.760552 3.435418 7.695608 2.176422 8.667913 5.005093 5.761856 0.000000 5.005036 6.058401 3.423948 7.444267 2.170703 5.827554 3.909023 8.423235 1.096556 8.080123 2.731098 7.057725 3.438105 8.271169 2.174797 4.881646 5.003702 9.468181 0.000000 3.068038 2.943098 4.899758 2.182021 5.833868 4.262160 5.621525 3.251446 7.192030 1.107177 5.737879 4.890500 7.024158 4.486451 7.709132 5.037099 5.280198 3.447765 7.991895 0.000000 2.904463 2.853669 4.470881 2.177481 5.671861 4.205972 4.798411 3.323891 6.875797 1.106341 5.992917 4.891023 6.187570 4.540196 7.103154 4.953312 4.211169 3.568316 7.811865 1.774583 0.000000 4.190327 3.478309 5.841426 2.171709 7.004067 4.642563 6.193074 2.644166 8.254151 1.103062 7.185920 4.871437 7.586182 4.054627 8.514694 5.610805 5.558051 2.365053 9.167329 1.785859 1.793038 0.000000 3.215347 4.811742 2.985358 5.875175 2.179881 5.299514 4.292924 7.124427 3.212914 6.004802 1.106382 6.668547 4.896170 7.475753 4.457401 4.848253 5.074601 7.991574 3.384184 5.547369 5.801336 7.087815 0.000000 2.921275 3.935334 2.829789 5.082115 2.176720 4.125488 4.193935 6.126796 3.350130 5.563683 1.104644 5.378649 4.900310 6.265516 4.560011 3.644956 4.924273 7.057859 3.610845 5.138089 5.655563 6.621628 1.771105 0.000000 4.253787 5.450330 3.475710 6.701307 2.170918 5.483215 4.639939 7.760346 2.643012 7.166559 1.103420 6.755632 4.872077 7.798015 4.050305 4.751766 5.602985 8.732335 2.368098 6.782463 7.093886 8.253087 1.785742 1.795856 0.000000 5.034121 3.437632 5.069110 3.952226 5.831211 2.173054 5.000351 3.439062 6.421228 5.469171 6.463321 1.095617 5.685888 2.183615 6.364117 2.500118 4.793252 4.346912 7.201710 5.964698 5.966994 5.947536 7.245699 5.860727 7.079381 0.000000 4.999116 5.308074 3.441686 6.429962 3.958763 4.983541 2.175356 7.117867 3.442051 7.203152 5.475879 5.865191 1.095336 6.884120 2.185268 4.367795 2.511910 8.063037 4.347790 7.710848 6.699645 8.065285 5.970767 5.976549 5.946853 6.001455 0.000000 5.772268 3.919698 6.480674 3.460632 7.501622 3.440736 6.451976 2.178578 8.354049 4.728711 7.990768 2.182279 7.433647 1.095451 8.332389 4.346295 5.908604 2.506096 9.223812 5.369382 5.449104 4.728474 8.538777 7.267499 8.788222 2.522919 7.692029 0.000000 5.764020 6.467876 3.915848 7.810246 3.461182 6.054543 3.436575 8.625694 2.176172 8.575711 4.723999 7.099132 2.182041 8.329135 1.095689 5.123783 4.348614 9.664107 2.501759 8.803056 8.162285 9.578306 5.325688 5.476785 4.722795 7.110717 2.522671 9.187869 0.000000 1.0177373 0.3262062 0.2896013 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= 183 183 183 184 184 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6879 LenP2D= 22505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.81D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -938.803701884568 -938.896310753903 -0.092608869335 -939.084418218333 -0.188107464430 -939.083881262553 0.000536955780 -939.105635177186 -0.021753914633 -939.106409886371 -0.000774709185 -939.106426123807 -0.000016237436 -939.106435038561 -0.000008914754 -939.106718967024 -0.000283928464 -939.106719244569 -0.000000277544 -939.106719297692 -0.000000053123 -939.106719599201 -0.000000301510 -939.106719604780 -0.000000005578 -939.106719604927 -0.000000000148 -939.106719604953 -0.000000000026 -939.106719604961 -0.000000000008 -939.106719605 16 9.360943782373e+02 -4.260451176953e+03 1.356020198785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.88876572e-03 5.16259029e-04 5.26319074e-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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000748854 0.000136888 -0.038779975 0.001331750 0.006445534 0.009713032 0.000980151 -0.006867891 0.011673070 -0.009315989 -0.017761413 -0.010883517 0.008144757 0.017329400 -0.011255925 0.002777430 0.011333319 0.005991623 -0.003112181 -0.010727548 0.005252411 -0.007804926 0.005158505 0.008509557 0.007691549 -0.005270439 0.008488232 -0.002203313 -0.006419840 -0.004645297 0.002253561 0.006381661 -0.004570710 0.001150830 0.008558441 0.007482209 -0.001100195 -0.008247567 0.007277180 -0.010014859 0.001297979 0.008473188 0.009947267 -0.001377938 0.008489485 0.005798125 0.001172492 -0.002327929 -0.005808790 -0.001213184 -0.002315261 -0.003136065 -0.005244169 -0.002382790 0.003130272 0.005255562 -0.002387591 0.003859504 -0.001655138 -0.007129710 0.006773397 -0.003660949 -0.004372794 -0.005056771 -0.001145315 0.002216135 -0.003859677 0.001634966 -0.007213703 -0.006805349 0.003679799 -0.004365383 0.005146155 0.001223776 0.002211562 0.000697065 0.005192882 0.003916223 -0.000720652 -0.005217023 0.003924904 -0.005139203 0.001114415 0.004504112 0.005145012 -0.001107207 0.004507661 0.038779975 0.007525243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.121636544135 -939.121701091429 -0.000064547294 -939.121701045447 0.000000045982 -939.121701486604 -0.000000441157 -939.121701578746 -0.000000092142 -939.121701586188 -0.000000007442 -939.121701586584 -0.000000000397 -939.121701586651 -0.000000000067 -939.121701586662 -0.000000000011 -939.121701587 9 9.350755127901e+02 -4.212657161968e+03 1.332699428755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.089451 -9.937563 -9.934932 -9.925104 -9.918101 -9.911966 -9.910794 -9.909946 -9.908918 -9.904495 -9.903967 -9.903179 -9.902050 -9.891620 -9.890123 -7.690812 -5.714146 -5.708721 -5.700213 -0.792339 -0.779987 -0.721130 -0.702791 -0.698167 -0.674557 -0.636592 -0.619321 -0.609793 -0.551038 -0.540342 -0.524790 -0.511772 -0.459188 -0.443568 -0.419798 -0.416296 -0.404373 -0.392042 -0.379468 -0.372843 -0.369204 -0.366944 -0.363835 -0.347102 -0.340032 -0.333546 -0.318322 -0.315104 -0.308476 -0.304686 -0.296590 -0.277649 -0.252465 -0.231763 -0.221954 -0.217088 -0.183067 -0.051671 -0.041633 -0.035175 -0.029870 0.021833 0.030771 0.089539 0.098509 0.106216 0.112029 0.114417 0.123463 0.130000 0.134069 0.136949 0.140239 0.142853 0.149149 0.160320 0.161534 0.170859 0.178599 0.180324 0.184831 0.217544 0.234666 0.235329 0.241013 0.250830 0.252629 0.254359 0.261929 0.267218 0.284049 0.287213 0.290808 0.295012 0.301538 0.327699 0.336149 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17.472151 1.534682 1.497126 1.770319 1.534719 1.529076 1.650897 1.799175 1.501345 1.642563 1.466778 1.419863 1.500417 1.620721 1.081693 1.150832 1.272685 1.290799 1.396685 1.346945 1.075064 0.977210 1.199276 1.235803 1.255732 1.262102 1.170616 1.344435 1.045863 1.021416 1.423284 1.426538 1.489699 1.713490 1.363599 1.211627 1.203593 1.177830 1.682028 1.427992 1.395336 1.478971 1.469735 2.098057 2.228149 1.583443 1.339564 1.449956 1.179797 1.377766 1.349299 1.158753 1.138245 1.168340 1.113484 1.164326 1.198608 1.122340 1.041031 1.139384 1.017508 0.981019 1.233418 1.178666 1.117610 1.090997 1.124550 1.267628 1.302701 1.382452 1.221209 1.193021 1.280005 1.309924 1.481324 1.290166 1.356605 1.743345 1.433413 1.313509 2.111951 2.134117 1.657671 1.469055 1.484449 2.040971 1.477179 1.769596 1.487659 1.779435 1.988949 2.104344 2.005199 2.011891 1.791373 1.768065 2.101578 2.213084 2.114435 1.929505 1.858036 1.947419 2.081357 1.987824 1.966789 2.079472 2.478990 2.236897 2.291817 2.262543 2.992024 2.816818 2.292436 2.465355 2.069119 2.684540 2.356698 2.598125 2.262794 2.641250 2.546461 2.693453 2.920204 3.072493 2.997981 2.930002 2.968382 2.813757 3.048831 2.950401 3.046478 3.003715 3.028557 2.700831 2.586994 2.629641 2.804883 2.700810 2.608033 2.830642 2.788720 2.680860 2.649041 2.751620 2.770790 2.688985 2.815892 2.892683 2.934915 13.858252 13.857610 13.872424 29.829018 57.409222 57.408224 57.409828 57.409896 57.405875 57.405234 57.399435 57.393996 57.395372 57.393725 57.389653 57.396305 57.382934 57.383142 495.376520 9.350755127901D+02 PT6923.200S 2017-07-12T16:55:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.303893 -0.379547 -0.382320 0.453802 0.454569 -0.173813 -0.172665 -0.424836 -0.425087 -0.815346 -0.815737 -0.246902 -0.246943 -0.231291 -0.231129 0.249830 0.249264 0.243782 0.243752 0.243303 0.239154 0.223631 0.243266 0.239034 0.223626 0.234435 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4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22734 0.97816 1.00682 1.07529 0.87101 1.78834 1.81003 1.79707 0.21193 0.20907 0.21120 0.57767 0.84810 0.68118 0.27597 0.89937 0.57520 1.17446 0.81388 0.74111 0.66857 0.85209 0.84477 0.86335 0.04592 0.22254 0.11453 1.17444 0.81389 0.73979 0.63745 0.83867 0.86909 0.85766 0.11705 0.17976 0.13437 1.17441 0.81399 0.75697 0.38574 0.89893 0.80961 0.86628 -0.26178 0.09017 0.01850 1.17444 0.81396 0.75921 0.40057 0.88065 0.81854 0.86611 -0.18449 0.01448 0.02206 1.17437 0.81407 0.75360 0.51359 0.94237 0.80939 0.86516 0.11521 0.16130 0.01673 1.17441 0.81403 0.75642 0.50990 0.90412 0.83715 0.86541 0.11410 0.20143 0.01519 1.17441 0.81406 0.75410 0.53684 0.91962 0.81624 0.87087 0.17154 0.21419 0.12425 1.17441 0.81406 0.75376 0.54065 0.88976 0.84693 0.87128 0.16850 0.22029 0.11322 1.17419 0.81431 0.72260 0.72988 0.93572 0.90844 0.88973 0.25419 0.20461 0.17528 1.17419 0.81431 0.72326 0.72477 0.94028 0.90276 0.89043 0.24951 0.20428 0.18359 1.17441 0.81415 0.75428 0.53242 0.90552 0.81779 0.88208 -0.02581 0.21688 0.18601 1.17441 0.81416 0.75477 0.52700 0.87873 0.84253 0.88531 0.01537 0.17362 0.17731 1.17441 0.81417 0.75500 0.51649 0.92309 0.81082 0.87304 0.08634 0.16611 0.11376 1.17442 0.81416 0.75633 0.52550 0.89770 0.82856 0.87604 0.12911 0.10817 0.11766 0.51365 0.22226 0.51398 0.21793 0.51639 0.25309 0.51610 0.24997 0.50683 0.25397 0.50561 0.25024 0.51160 0.26506 0.50683 0.25036 0.50548 0.24672 0.51179 0.26794 0.51583 0.25529 0.51532 0.25216 0.51590 0.25681 0.51565 0.25571 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 S C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.215216 -0.341217 -0.362164 0.447196 0.434481 -0.165787 -0.192160 -0.396126 -0.392842 -0.808940 -0.807365 -0.257738 -0.243211 -0.233212 -0.227661 0.264094 0.268090 0.230519 0.233930 0.239200 0.244147 0.223338 0.242808 0.247800 0.220264 0.228879 0.232521 0.227298 0.228642 0.00000 1.59467964e-01 1.26510224e-01 2.95662638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4053 0.3216 0.7515 0.9124 -84.1705 -96.1548 -91.8344 4.9478 1.9311 -0.2690 6.5494 -5.4349 -1.1145 4.9478 1.9311 -0.2690 -11.7304 18.0869 22.7445 1.7392 14.0137 16.1473 1.6225 6.6149 9.0711 -19.6824 -3585.5356 -567.1082 -1048.1333 22.2743 -32.5575 -70.5936 -37.5182 -61.3729 -31.5129 -757.3516 -761.6590 -255.8700 3.6517 -24.0957 -56.6217 0 -939.1217016 7.758E-9 2.634E-5 4.8693195,-4.0407043,-0.8286153,3.6785655,1.4357068,-0.1999854 C01 [X(C14H14S1)] 0.159468 0.1265102 0.2956626 @ 0.000009279 0.000004667 0.000019500 -0.000020742 0.000064970 -0.000059876 -0.000031866 -0.000103626 -0.000012971 -0.000018348 0.000040948 0.000024784 0.000064474 0.000007507 0.000023237 0.000026022 -0.000045980 0.000021310 -0.000059449 0.000058368 -0.000017520 0.000009828 -0.000044336 0.000001509 -0.000049893 0.000021954 -0.000027368 0.000027850 0.000018143 -0.000030831 -0.000020321 0.000002852 0.000003121 -0.000004069 0.000021089 0.000002454 0.000070845 -0.000011104 0.000013288 0.000001826 0.000019387 0.000000763 -0.000012745 -0.000045008 0.000033582 0.000012382 0.000002499 -0.000006567 -0.000004712 -0.000008301 -0.000009940 -0.000010704 0.000013634 -0.000009035 0.000016569 -0.000018590 0.000010635 0.000005056 0.000011683 0.000005086 -0.000009161 -0.000002314 -0.000005929 -0.000019954 0.000008846 -0.000008747 0.000019033 -0.000000032 0.000000294 0.000000572 0.000010429 0.000003247 0.000012375 0.000006060 0.000012568 0.000003257 -0.000004006 0.000009601 -0.000012922 -0.000018051 0.000000351 -0.000009970 0.000000048 -0.000001205 0.000005489 -0.000011737 0.000004660 200.2147999999999 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138284 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.2147999999999 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14230.inp" -scrdir="/scratch/" chk=000138284-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 000138284 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000183 0.000052 0.098022 0.031824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.037247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.7604975058 186 428 186 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.853683 0.000000 1.849678 2.892180 0.000000 2.807679 1.425376 4.189245 0.000000 2.835430 4.008066 1.423483 5.347159 0.000000 2.861259 1.413763 3.130522 2.472126 4.064105 0.000000 2.824294 3.349853 1.415258 4.543065 2.473528 3.364758 0.000000 4.126535 2.433074 5.286009 1.418625 6.426654 2.813709 5.462988 0.000000 4.143935 5.144284 2.431150 6.524400 1.421367 4.951382 2.812468 7.504892 0.000000 3.092181 2.570806 4.780377 1.517016 5.913241 3.870094 5.235428 2.550614 7.181269 0.000000 3.164006 4.467593 2.576909 5.685225 1.517316 4.673225 3.876365 6.810563 2.548189 6.093295 0.000000 4.172487 2.447625 4.511760 2.856643 5.426003 1.411915 4.549792 2.441508 6.208783 4.373575 6.008762 0.000000 4.146205 4.659953 2.450156 5.892334 2.863444 4.405926 1.410861 6.706527 2.445633 6.642361 4.380552 5.468746 0.000000 4.677011 2.824275 5.430469 2.473548 6.474000 2.445372 5.479447 1.412567 7.385527 3.859591 6.961146 1.413075 6.539646 0.000000 4.668466 5.419286 2.820195 6.762612 2.474515 5.103446 2.440895 7.634549 1.411507 7.499813 3.857215 6.235968 1.414457 7.422978 0.000000 3.001014 2.177905 2.647296 3.460597 3.336848 1.094603 2.896929 3.908306 4.050580 4.747050 4.066749 2.176295 3.707842 3.437455 4.216417 0.000000 2.929770 3.081492 2.172586 4.035573 3.456948 3.229662 1.094782 4.871764 3.907153 4.705942 4.747921 4.244093 2.180373 4.971348 3.437736 3.088060 0.000000 4.975000 3.425155 6.268238 2.167489 7.432330 3.910499 6.429859 1.096791 8.543951 2.735056 7.760551 3.435419 7.695607 2.176422 8.667912 5.005093 5.761856 0.000000 5.005037 6.058401 3.423948 7.444267 2.170703 5.827553 3.909022 8.423235 1.096556 8.080123 2.731098 7.057725 3.438104 8.271169 2.174796 4.881646 5.003701 9.468181 0.000000 3.068039 2.943097 4.899758 2.182020 5.833869 4.262161 5.621525 3.251446 7.192030 1.107177 5.737879 4.890500 7.024158 4.486450 7.709132 5.037099 5.280197 3.447765 7.991895 0.000000 2.904463 2.853669 4.470881 2.177481 5.671862 4.205973 4.798411 3.323892 6.875797 1.106341 5.992917 4.891024 6.187570 4.540195 7.103154 4.953312 4.211169 3.568315 7.811865 1.774582 0.000000 4.190327 3.478308 5.841425 2.171708 7.004067 4.642563 6.193073 2.644165 8.254151 1.103061 7.185920 4.871437 7.586181 4.054627 8.514693 5.610805 5.558051 2.365052 9.167328 1.785858 1.793038 0.000000 3.215347 4.811742 2.985357 5.875175 2.179881 5.299514 4.292923 7.124427 3.212913 6.004802 1.106382 6.668547 4.896170 7.475753 4.457400 4.848252 5.074600 7.991574 3.384184 5.547370 5.801335 7.087814 0.000000 2.921275 3.935334 2.829789 5.082116 2.176720 4.125488 4.193935 6.126796 3.350131 5.563684 1.104644 5.378649 4.900310 6.265516 4.560011 3.644956 4.924272 7.057859 3.610845 5.138090 5.655563 6.621627 1.771104 0.000000 4.253787 5.450330 3.475710 6.701307 2.170918 5.483215 4.639939 7.760346 2.643012 7.166559 1.103420 6.755631 4.872077 7.798014 4.050305 4.751766 5.602984 8.732335 2.368098 6.782463 7.093886 8.253087 1.785742 1.795856 0.000000 5.034121 3.437632 5.069110 3.952226 5.831212 2.173054 5.000352 3.439063 6.421228 5.469171 6.463322 1.095617 5.685888 2.183615 6.364117 2.500119 4.793252 4.346912 7.201710 5.964698 5.966995 5.947536 7.245698 5.860728 7.079381 0.000000 4.999116 5.308075 3.441687 6.429963 3.958763 4.983541 2.175357 7.117867 3.442051 7.203153 5.475879 5.865191 1.095336 6.884120 2.185268 4.367795 2.511910 8.063037 4.347790 7.710848 6.699646 8.065285 5.970767 5.976549 5.946853 6.001454 0.000000 5.772268 3.919698 6.480674 3.460632 7.501622 3.440736 6.451976 2.178578 8.354049 4.728711 7.990768 2.182279 7.433647 1.095452 8.332389 4.346295 5.908604 2.506096 9.223812 5.369382 5.449104 4.728474 8.538776 7.267499 8.788222 2.522919 7.692029 0.000000 5.764020 6.467876 3.915849 7.810247 3.461182 6.054542 3.436575 8.625694 2.176172 8.575712 4.723999 7.099132 2.182041 8.329136 1.095690 5.123783 4.348614 9.664107 2.501758 8.803056 8.162285 9.578306 5.325688 5.476785 4.722795 7.110717 2.522671 9.187869 0.000000 C14H14S 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 0 200.2147999999999 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:29SC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s6;s7;s8s12;s9s13;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0177372 0.3262062 0.2896013 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= 7503 NPrTT= 37484 LenC2= 6879 LenP2D= 22505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.81D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -938.831097630828 -938.904763791051 -0.073666160222 -939.090534946432 -0.185771155381 -939.096294406921 -0.005759460490 -939.120375289268 -0.024080882346 -939.121608854394 -0.001233565126 -939.121636595490 -0.000027741096 -939.121654819299 -0.000018223809 -939.121700176933 -0.000045357635 -939.121700291680 -0.000000114747 -939.121700454696 -0.000000163016 -939.121700591174 -0.000000136478 -939.121700606539 -0.000000015365 -939.121700606682 -0.000000000143 -939.121700606741 -0.000000000059 -939.121700606762 -0.000000000022 -939.121700607 16 9.350755667239e+02 -4.212657199554e+03 1.332699434717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510247. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.17D-15 1.11D-09 XBig12= 4.38D+02 7.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 7.53D+01 1.35D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 5.28D-01 6.70D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 2.74D-04 1.73D-03. 58 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 2.22D-08 1.41D-05. 10 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 2.06D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 1.04D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.865 -4.164 157.479 -9.145 -0.367 112.572 405.737 -12.131 318.024 -31.871 2.131 204.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.800S 2017-07-12T17:02:29.000+02:00 -88.08945 -9.93757 -9.93494 -9.92510 -9.91810 -9.91196 -9.91079 -9.90994 -9.90891 -9.90449 -9.90397 -9.90318 -9.90205 -9.89162 -9.89012 -7.69081 -5.71415 -5.70872 -5.70021 -0.79234 -0.77999 -0.72113 -0.70279 -0.69817 -0.67456 -0.63659 -0.61932 -0.60979 -0.55104 -0.54034 -0.52479 -0.51177 -0.45919 -0.44357 -0.41980 -0.41630 -0.40437 -0.39204 -0.37947 -0.37284 -0.36920 -0.36694 -0.36384 -0.34710 -0.34003 -0.33355 -0.31832 -0.31510 -0.30848 -0.30469 -0.29659 -0.27765 -0.25247 -0.23176 -0.22195 -0.21709 -0.18307 -0.05166 -0.04163 -0.03517 -0.02987 0.02183 0.03077 0.08954 0.09851 0.10622 0.11204 0.11442 0.12346 0.13000 0.13407 0.13696 0.14025 0.14286 0.14915 0.16033 0.16154 0.17087 0.17863 0.18034 0.18484 0.21756 0.23467 0.23534 0.24102 0.25085 0.25266 0.25438 0.26194 0.26721 0.28405 0.28722 0.29082 0.29501 0.30154 0.32768 0.33616 0.34439 0.35067 0.35580 0.36461 0.36687 0.37145 0.37272 0.37902 0.37993 0.38616 0.39449 0.40436 0.40745 0.41326 0.41887 0.42823 0.43549 0.43851 0.44682 0.45472 0.47662 0.48747 0.49383 0.51746 0.52976 0.53487 0.55195 0.56573 0.59961 0.60692 0.61532 0.62151 0.62653 0.64863 0.65370 0.67410 0.70749 0.73214 0.73612 0.75701 0.76832 0.83190 0.85266 0.89073 0.89623 0.89688 0.93016 0.94382 0.95038 0.96956 1.00019 1.01239 1.02202 1.04274 1.07695 1.08884 1.09494 1.10796 1.11377 1.14235 1.17135 1.17584 1.20837 1.22671 1.28006 1.30712 1.31251 1.33551 1.46498 1.48668 5.16481 5.18769 5.32467 7.54384 22.28811 22.31152 22.53217 22.54215 22.57037 22.57737 22.62480 22.63819 22.66204 22.66780 22.67628 22.68848 22.78091 22.78862 191.81390 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 S C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.215114 -0.341079 -0.362171 0.447156 0.434533 -0.165791 -0.192108 -0.396201 -0.392783 -0.808901 -0.807283 -0.257782 -0.243207 -0.233133 -0.227699 0.264066 0.268052 0.230544 0.233880 0.239191 0.244143 0.223322 0.242797 0.247778 0.220255 0.228880 0.232532 0.227258 0.228640 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 S C C C C C C C C C C C C C C 0.215114 -0.341079 -0.362171 0.447156 0.434533 0.098275 0.075944 -0.165657 -0.158904 -0.102246 -0.096453 -0.028902 -0.010675 -0.005875 0.000941 0.00000 -1.81710071e-01 2.96528513e-01 8.90379517e-02 2.32865337e+02 -4.16357655e+00 1.57479295e+02 -9.14499879e+00 -3.66889075e-01 1.12572089e+02 -9.3230 -8.2342 -3.0729 -0.0013 -0.0013 -0.0011 13.6822 31.5798 61.5759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3228 31.1963 61.5450 116.4362 133.0486 144.0558 161.8063 189.1320 225.9800 243.2418 248.1766 356.6548 388.9292 406.5285 434.5788 442.0126 455.0313 507.5433 522.9862 538.7959 549.9027 658.7786 662.2370 712.2724 719.3951 752.0766 759.1248 790.3147 793.5782 864.2363 870.0241 942.8007 950.6752 982.6071 984.6429 986.1824 988.3104 1017.4059 1035.7269 1043.9475 1045.4372 1046.4129 1048.0381 1129.7625 1135.0094 1172.1572 1173.4625 1211.8291 1215.7784 1275.2451 1278.1381 1363.6670 1370.2635 1400.9509 1402.1244 1418.1034 1419.7758 1457.5157 1460.2362 1462.0212 1463.9460 1476.8059 1478.0268 1573.9719 1578.9742 1597.8613 1602.3994 2972.6642 2981.1875 3047.9825 3060.9876 3087.5988 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1.4181 1.4076 8.8893 8.7002 1.4376 1.4294 2.3338 2.3804 1.6670 1.9052 1.5670 2.4971 1.4695 1.4695 8.6993 8.7787 9.5599 9.8185 5.4022 5.4321 6.0029 6.0511 6.1720 6.1882 6.2347 6.2416 6.2965 6.3088 6.3907 6.3980 6.4929 6.5011 0.6714 0.2594 0.1226 0.5008 0.3823 0.2104 0.2864 0.1814 4.0494 4.6433 5.9730 0.4872 1.0240 0.1418 14.3051 0.7907 4.8874 0.1039 0.6705 4.0257 2.0550 10.1141 10.6570 2.9756 3.6398 96.3208 51.5859 2.8110 0.4442 0.1420 0.0264 0.3220 0.1790 0.2106 2.4607 0.9114 0.0695 89.7212 9.8220 3.1006 11.4130 9.1103 0.5690 2.8113 0.0758 1.1551 0.1726 0.3611 0.7966 1.7382 0.5527 1.0447 0.5520 19.0352 19.6876 8.7575 4.0383 7.1601 28.5995 33.3533 17.6237 54.0738 9.6013 16.6694 4.0381 18.2575 4.2636 24.3965 23.1417 15.7095 13.7377 26.7623 22.6760 8.8384 6.5759 11.4135 9.3122 35.3554 10.1022 25.3616 22.8111 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.20 0.02 0.01 0.05 0.01 0.00 0.08 -0.01 0.03 -0.06 -0.08 -0.05 -0.05 0.06 0.00 0.08 0.10 0.04 0.13 0.00 0.04 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