Gaussian 09 GINC-KIMIK2068 CBGUSER 000270305 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:11,12,6,9,4,10,5,7,2,8,3,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3/rA:23NC3C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27096.inp" -scrdir="/scratch/" chk=000270305.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 3 8 19 3 4 7 5 6 13 14 6 15 16 17 18 8 9 10 11 20 12 21 12 22 23 1.3976 1.4145 0.9985 1.3957 1.4869 1.428 1.4877 1.5637 1.1041 1.104 1.5628 1.1038 1.1038 1.1007 1.1007 1.4467 1.4063 1.4075 1.3849 1.0872 1.3847 1.0843 1.4186 1.0878 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 3 3 4 1 1 2 2 2 2 6 6 13 3 3 3 6 6 15 4 4 4 5 5 17 2 2 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 19 19 4 7 7 2 5 5 6 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 8 9 9 7 10 10 11 20 20 12 21 21 12 22 22 11 23 23 106.8318 127.0558 126.112 111.2996 107.9638 140.7366 110.473 135.5443 113.9827 103.7488 111.8643 111.8758 111.2945 111.2947 106.8578 102.2636 112.4201 112.4235 111.3746 111.3777 107.0572 108.7053 110.2942 110.2905 110.2385 110.233 107.0764 105.9986 135.0702 118.9312 108.7328 129.5356 121.7316 118.894 119.6509 121.4551 117.3608 120.9871 121.6521 121.4537 120.023 118.5233 121.6287 119.8058 118.5654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 19 19 3 3 19 19 4 4 7 7 3 3 3 7 7 7 3 3 4 4 1 1 1 2 2 2 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 9 9 2 2 8 8 1 1 7 7 7 7 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 8 8 8 8 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 5 2 5 7 10 7 10 1 5 1 5 6 13 14 6 13 14 8 9 8 9 6 15 16 6 15 16 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 1 10 1 10 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 0.0412 -179.9945 179.8222 -0.2136 -0.0392 -179.9991 -179.8228 0.2173 179.9916 0.019 -0.0271 -179.9997 -0.0286 120.0399 -120.1033 179.9996 -59.932 59.9249 0.0021 179.9814 179.9745 -0.0462 -179.9634 -60.4152 60.4831 0.0 119.5482 -119.5535 0.028 120.9986 -120.9335 -120.4267 0.5439 118.6118 120.4966 -118.5328 -0.4649 -0.0178 -121.0226 120.9791 -120.2964 118.6988 0.7005 120.2663 -0.7386 -118.7368 0.023 179.9868 -179.9603 0.0035 -179.9845 0.0148 -0.0072 179.9921 179.9581 -0.0413 0.0026 -179.9967 0.0051 -179.9971 -179.9941 0.0036 -0.0049 179.9967 179.9944 -0.004 0.0012 179.9996 -179.9967 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4267 LenP2D= 15223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.07D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.01155 0.01291 0.01448 0.01607 0.01661 0.01719 0.01784 0.01988 0.02042 0.02080 0.02143 0.02156 0.02190 0.03118 0.03185 0.05045 0.05055 0.05701 0.05975 0.07444 0.07629 0.07830 0.08119 0.09350 0.11139 0.13624 0.16000 0.16000 0.16002 0.16018 0.21857 0.22138 0.22722 0.23386 0.24560 0.24988 0.25444 0.26326 0.27133 0.32002 0.33237 0.33243 0.33262 0.33279 0.33591 0.33602 0.33636 0.34346 0.34961 0.35087 0.35216 0.35557 0.37547 0.40562 0.41320 0.41827 0.43289 0.43470 0.45200 0.47076 0.48087 0.50749 RFO step: Lambda=-7.34527919D-06. 1 2 3 0.00114666 0.00000134 0.00000000 0.00000119 0.00000032 0.00000032 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.64455 2.66259 1.92293 2.62146 2.85393 2.73140 2.83972 2.99162 2.09343 2.09343 2.98889 2.09439 2.09441 2.08612 2.08614 2.73981 2.68685 2.66697 2.66170 2.07147 2.66610 2.07204 2.69738 2.07111 2.07109 1.88515 2.21054 2.18750 1.94520 1.87910 2.45888 1.92417 2.35394 2.00508 1.80151 1.96383 1.96408 1.93926 1.93920 1.85809 1.77525 1.96859 1.96859 1.94561 1.94549 1.86226 1.89774 1.92702 1.92703 1.92252 1.92249 1.86715 1.85376 2.35882 2.07061 1.88261 2.26665 2.13392 2.08018 2.09850 2.10451 2.05323 2.11960 2.11036 2.11417 2.09188 2.07713 2.11426 2.08723 2.08170 0.00042 3.14158 3.13986 -0.00216 -0.00042 -3.14144 -3.13990 0.00227 3.14135 0.00010 -0.00024 -3.14150 0.00005 2.09203 -2.09199 -3.14154 -1.04956 1.04960 -0.00002 3.14127 3.14157 -0.00033 -3.14134 -1.05538 1.05602 -0.00020 2.08577 -2.08602 -0.00017 2.11086 -2.11117 -2.10895 0.00208 2.06323 2.10888 -2.06327 -0.00212 0.00022 -2.11359 2.11401 -2.10195 2.06744 0.01185 2.10232 -0.01148 -2.06707 0.00027 3.14134 -3.14108 -0.00001 -3.14125 0.00025 0.00001 3.14151 3.14095 -0.00057 0.00000 -3.14152 0.00000 3.14154 -3.14151 0.00003 0.00001 -3.14157 3.14153 -0.00005 -0.00001 3.14158 -3.14154 0.00004 0.00008 0.00007 -0.00039 -0.00048 -0.00002 0.00048 -0.00011 0.00018 -0.00016 -0.00016 0.00010 -0.00012 -0.00012 -0.00006 -0.00006 0.00007 -0.00076 -0.00035 0.00041 -0.00019 0.00031 -0.00015 -0.00089 -0.00005 -0.00007 0.00015 -0.00012 -0.00003 -0.00018 0.00012 0.00006 -0.00003 -0.00032 0.00035 0.00012 -0.00004 -0.00005 -0.00008 -0.00008 0.00012 -0.00011 0.00005 0.00005 -0.00003 -0.00003 0.00007 -0.00018 0.00004 0.00004 0.00005 0.00005 0.00001 -0.00013 0.00012 0.00001 -0.00011 0.00019 -0.00008 0.00006 0.00020 -0.00026 0.00008 0.00024 -0.00032 0.00004 -0.00022 0.00018 -0.00011 -0.00018 0.00028 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00000 -0.00008 0.00008 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00005 -0.00003 -0.00006 0.00000 0.00000 0.00004 -0.00004 0.00002 0.00006 -0.00002 -0.00002 0.00002 -0.00006 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00054 0.00021 -0.00023 0.00008 0.00014 -0.00042 0.00032 -0.00006 -0.00006 0.00035 -0.00004 -0.00004 0.00006 0.00007 0.00048 -0.00083 -0.00099 0.00003 0.00011 0.00013 0.00011 -0.00053 -0.00006 -0.00008 -0.00081 0.00032 0.00049 0.00026 -0.00027 0.00001 0.00084 -0.00132 0.00047 -0.00070 0.00006 0.00005 -0.00015 -0.00014 0.00083 -0.00062 -0.00004 -0.00004 -0.00001 -0.00002 0.00068 0.00058 -0.00029 -0.00029 -0.00040 -0.00039 0.00077 -0.00053 0.00001 0.00052 0.00076 -0.00063 -0.00013 -0.00061 0.00113 -0.00053 -0.00018 0.00088 -0.00070 0.00029 -0.00097 0.00069 0.00011 -0.00103 0.00091 0.00004 0.00003 0.00015 0.00015 -0.00006 -0.00003 -0.00017 -0.00015 -0.00003 -0.00003 -0.00001 0.00000 0.00007 -0.00051 0.00065 0.00003 -0.00055 0.00061 -0.00003 0.00000 0.00001 0.00005 -0.00002 -0.00044 0.00040 -0.00003 -0.00044 0.00039 -0.00009 -0.00039 0.00020 0.00034 0.00003 0.00062 -0.00052 -0.00082 -0.00023 0.00007 0.00031 -0.00015 0.00049 0.00073 0.00027 -0.00035 -0.00011 -0.00057 0.00005 0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00024 0.00041 -0.00090 -0.00139 0.00002 0.00151 -0.00013 0.00101 -0.00051 -0.00051 0.00061 -0.00038 -0.00039 -0.00020 -0.00020 0.00010 -0.00153 -0.00043 0.00122 -0.00061 0.00097 -0.00047 -0.00216 -0.00006 -0.00014 0.00115 -0.00087 -0.00028 -0.00107 0.00066 0.00042 -0.00074 -0.00078 0.00152 0.00086 -0.00037 -0.00048 -0.00069 -0.00069 0.00126 -0.00037 0.00032 0.00031 -0.00074 -0.00079 0.00114 -0.00094 -0.00006 0.00001 0.00014 0.00022 0.00066 -0.00019 0.00051 -0.00032 -0.00087 0.00119 -0.00031 0.00058 0.00110 -0.00168 0.00062 0.00145 -0.00208 0.00005 -0.00116 0.00111 -0.00062 -0.00098 0.00160 -0.00055 -0.00032 0.00038 0.00061 0.00062 0.00027 -0.00029 -0.00064 0.00014 -0.00005 0.00025 0.00007 0.00033 -0.00015 0.00087 0.00016 -0.00032 0.00070 0.00013 0.00001 0.00030 0.00018 -0.00050 -0.00145 0.00051 -0.00026 -0.00121 0.00075 -0.00048 -0.00095 -0.00017 -0.00021 -0.00068 0.00011 -0.00089 -0.00136 -0.00058 0.00045 0.00104 0.00001 0.00064 0.00123 0.00020 0.00023 0.00082 -0.00021 -0.00046 -0.00015 -0.00036 -0.00005 0.00019 0.00010 0.00005 -0.00004 0.00040 0.00026 0.00001 -0.00012 -0.00002 -0.00004 0.00007 0.00005 0.00002 -0.00006 0.00015 0.00007 -0.00001 0.00007 0.00000 0.00008 0.00007 -0.00013 -0.00069 -0.00162 0.00010 0.00165 -0.00055 0.00132 -0.00057 -0.00057 0.00096 -0.00042 -0.00043 -0.00014 -0.00014 0.00058 -0.00236 -0.00142 0.00124 -0.00050 0.00109 -0.00035 -0.00269 -0.00013 -0.00022 0.00034 -0.00055 0.00022 -0.00081 0.00039 0.00042 0.00010 -0.00210 0.00200 0.00016 -0.00032 -0.00043 -0.00084 -0.00083 0.00209 -0.00099 0.00027 0.00026 -0.00075 -0.00081 0.00182 -0.00036 -0.00036 -0.00027 -0.00027 -0.00017 0.00143 -0.00072 0.00052 0.00020 -0.00011 0.00055 -0.00044 -0.00003 0.00223 -0.00221 0.00044 0.00234 -0.00278 0.00033 -0.00213 0.00180 -0.00050 -0.00201 0.00251 -0.00051 -0.00028 0.00053 0.00076 0.00056 0.00024 -0.00046 -0.00078 0.00010 -0.00008 0.00025 0.00007 0.00040 -0.00066 0.00152 0.00019 -0.00087 0.00131 0.00010 0.00001 0.00032 0.00022 -0.00053 -0.00188 0.00090 -0.00029 -0.00165 0.00114 -0.00057 -0.00135 0.00003 0.00013 -0.00065 0.00073 -0.00141 -0.00218 -0.00081 0.00052 0.00135 -0.00014 0.00113 0.00196 0.00047 -0.00012 0.00071 -0.00078 -0.00041 -0.00012 -0.00034 -0.00004 0.00015 0.00008 0.00005 -0.00002 0.00037 0.00025 0.00001 -0.00011 -0.00002 -0.00003 0.00005 0.00004 0.00002 -0.00005 0.00014 0.00007 -0.00001 0.00006 -0.00001 0.00007 2.64462 2.66247 1.92223 2.61984 2.85402 2.73305 2.83917 2.99294 2.09285 2.09286 2.98985 2.09397 2.09398 2.08598 2.08600 2.74040 2.68449 2.66555 2.66294 2.07097 2.66719 2.07169 2.69469 2.07098 2.07088 1.88549 2.20998 2.18772 1.94439 1.87948 2.45931 1.92427 2.35184 2.00707 1.80167 1.96351 1.96365 1.93842 1.93837 1.86018 1.77426 1.96886 1.96885 1.94486 1.94468 1.86408 1.89738 1.92667 1.92676 1.92225 1.92232 1.86858 1.85304 2.35934 2.07081 1.88250 2.26720 2.13348 2.08015 2.10073 2.10230 2.05367 2.12194 2.10758 2.11451 2.08975 2.07893 2.11376 2.08522 2.08421 -0.00010 3.14130 3.14039 -0.00140 0.00015 -3.14120 -3.14036 0.00148 3.14146 0.00002 0.00001 -3.14143 0.00046 2.09138 -2.09047 -3.14135 -1.05043 1.05091 0.00008 3.14128 -3.14130 -0.00010 3.14132 -1.05726 1.05692 -0.00048 2.08412 -2.08488 -0.00074 2.10952 -2.11114 -2.10883 0.00143 2.06396 2.10747 -2.06545 -0.00293 0.00074 -2.11223 2.11387 -2.10081 2.06940 0.01232 2.10220 -0.01077 -2.06785 -0.00014 3.14123 -3.14142 -0.00005 -3.14110 0.00033 0.00006 3.14149 3.14132 -0.00032 0.00000 3.14155 -0.00003 3.14150 -3.14146 0.00007 0.00003 3.14156 -3.14151 0.00002 -0.00002 -3.14155 -3.14155 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000886 0.000161 0.006069 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.308309e-06 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 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 3 8 19 3 4 7 5 6 13 14 6 15 16 17 18 8 9 10 11 20 12 21 12 22 23 1.3994 1.409 1.0176 1.3872 1.5102 1.4454 1.5027 1.5831 1.1078 1.1078 1.5817 1.1083 1.1083 1.1039 1.1039 1.4498 1.4218 1.4113 1.4085 1.0962 1.4108 1.0965 1.4274 1.096 1.096 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 8 3 3 4 1 1 2 2 2 2 6 6 13 3 3 3 6 6 15 4 4 4 5 5 17 2 2 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 19 19 4 7 7 2 5 5 6 13 14 13 14 14 6 15 16 15 16 16 5 17 18 17 18 18 8 9 9 7 10 10 11 20 20 12 21 21 12 22 22 11 23 23 108.011 126.6544 125.3346 111.452 107.6644 140.8837 110.2466 134.8708 114.8826 103.2188 112.5189 112.5333 111.1113 111.1081 106.4609 101.7143 112.7917 112.7918 111.4754 111.4684 106.6996 108.7324 110.4103 110.4109 110.1523 110.1505 106.9799 106.2125 135.1503 118.6372 107.8655 129.8696 122.2649 119.1854 120.2352 120.5795 117.6411 121.4441 120.9147 121.1332 119.8559 119.0109 121.1383 119.5894 119.2724 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 19 19 3 3 19 19 4 4 7 7 3 3 3 7 7 7 3 3 4 4 1 1 1 2 2 2 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 9 9 2 2 8 8 1 1 7 7 7 7 20 20 8 8 21 21 9 9 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 8 8 8 8 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 5 2 5 7 10 7 10 1 5 1 5 6 13 14 6 13 14 8 9 8 9 6 15 16 6 15 16 5 17 18 5 17 18 5 17 18 4 17 18 4 17 18 4 17 18 1 10 1 10 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 0.0238 179.9991 179.9006 -0.124 -0.0239 -179.9911 -179.9028 0.13 179.9863 0.0055 -0.0138 -179.9946 0.0029 119.8647 -119.8624 -179.9969 -60.1351 60.1378 -0.0011 179.9815 -180.0013 -0.0187 180.0143 -60.4686 60.5055 -0.0112 119.5058 -119.52 -0.0097 120.9436 -120.9612 -120.8341 0.1192 118.2144 120.8301 -118.2165 -0.1214 0.0123 -121.0995 121.1237 -120.4327 118.4554 0.6787 120.4542 -0.6576 -118.4344 0.0154 179.9857 -179.9706 -0.0004 -179.9806 0.0145 0.0004 179.9955 179.963 -0.0329 0.0 180.004 -0.0001 179.9968 -179.9951 0.0018 0.0004 180.001 -180.0037 -0.003 -0.0004 -180.001 -179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:11,12,6,9,4,10,5,7,2,8,3,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3/rA:23NC3C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294765 0.000000 1.397625 1.395717 0.000000 3.624934 1.486874 2.380435 0.000000 2.671154 2.418545 1.487731 2.540653 0.000000 3.770544 2.400241 2.375574 1.563712 1.562787 0.000000 2.325499 1.428016 2.284003 2.745524 3.652888 3.828257 0.000000 1.414464 2.295842 2.258082 3.782176 3.737891 4.449934 1.446682 0.000000 3.642684 2.619200 3.678580 3.575189 4.991466 4.924977 1.406253 2.457388 0.000000 2.552713 3.641845 3.639232 5.112192 5.099673 5.856429 2.493146 1.407497 2.867427 0.000000 4.172049 3.802522 4.609936 4.916253 6.037365 6.183824 2.403683 2.775805 1.384936 2.447448 0.000000 3.748880 4.197104 4.593040 5.546370 6.080577 6.572002 2.804749 2.385325 2.445588 1.384671 1.418614 0.000000 4.296704 2.156964 3.139926 1.104076 3.297286 2.217689 3.156080 4.307057 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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 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 -14.03374 -9.92658 -9.92063 -9.90390 -9.89513 -9.89240 -9.89080 -9.89050 -9.88577 -9.88548 -9.88249 -9.87789 -0.88816 -0.75856 -0.75676 -0.69063 -0.66345 -0.63530 -0.62389 -0.56163 -0.53154 -0.51282 -0.49345 -0.47412 -0.43869 -0.42360 -0.40151 -0.38320 -0.37692 -0.36073 -0.35461 -0.34551 -0.32918 -0.31223 -0.30721 -0.29724 -0.29548 -0.27984 -0.27959 -0.23230 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0.33952 0.00124 0.00021 0.41801 -0.00977 -1.03640 -0.00908 -2.70273 0.00031 -0.74245 0.42658 0.00153 -0.83666 -0.49319 -0.47992 0.03961 0.00041 -0.27687 0.79871 -0.00819 0.83671 -0.00282 -0.60188 -2.60883 -0.02807 0.12391 -2.45292 1.42017 -0.50028 0.00898 0.12238 -0.55587 -1.05925 -0.45983 -0.45356 -0.76918 0.28662 -0.46302 0.16501 0.40167 0.07304 0.68895 0.00458 0.24694 0.71765 -1.02327 -0.00016 -2.33593 -1.20243 0.69473 2.60333 -0.01208 -1.02592 -0.88455 1.83955 -2.10282 -0.57105 -0.08128 0.03602 -0.09211 -0.02556 0.04577 -0.01634 0.03910 0.00314 0.00987 -0.05469 0.01163 -0.07041 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15909 0.83117 0.82296 0.73075 0.96978 0.99656 1.16574 0.14826 0.16083 0.46880 1.17426 0.81389 0.74490 0.38348 0.90697 0.89149 0.83636 -0.11896 0.01878 0.24422 1.17436 0.81399 0.75738 0.31197 0.87373 0.87405 0.82801 -0.04673 0.07933 0.22360 1.17424 0.81422 0.72250 0.64313 0.84780 0.90703 0.93042 0.08915 0.17494 0.22813 1.17424 0.81423 0.72323 0.63152 0.86669 0.88966 0.93055 0.11214 0.12903 0.23327 1.17432 0.81425 0.72686 0.61632 0.89121 0.82419 0.93223 0.14670 0.05464 0.24636 1.17428 0.81384 0.75073 0.43047 0.92420 0.90405 0.81263 -0.06832 -0.13357 0.21039 1.17434 0.81394 0.75889 0.32100 0.87738 0.87659 0.83219 -0.06718 -0.02655 0.21199 1.17433 0.81402 0.75000 0.53093 0.92491 0.93935 0.77438 0.07706 0.18268 0.25345 1.17430 0.81412 0.74698 0.51179 0.91217 0.94267 0.79654 0.04524 0.17558 0.26161 1.17437 0.81415 0.75214 0.51020 0.93045 0.91919 0.77695 0.07026 0.04981 0.25798 1.17437 0.81417 0.75299 0.51115 0.93539 0.91204 0.77730 0.12256 -0.03270 0.25563 0.51540 0.25811 0.51542 0.25808 0.51431 0.25679 0.51432 0.25687 0.51771 0.25572 0.51771 0.25569 0.50212 0.20283 0.51999 0.24166 0.52087 0.24526 0.52044 0.25854 0.51977 0.25843 -1.8337 -1.7608 -0.0095 2.5422 -64.4936 -59.4230 -74.6426 0.3341 0.1263 -0.0693 1.6928 6.7634 -8.4562 0.3341 0.1263 -0.0693 14.4146 -21.2167 1.1369 6.4532 -2.4250 0.7635 -7.9161 -0.1131 0.5772 -0.0942 -2009.7271 -542.4818 -101.3905 13.5841 -10.1403 17.3730 0.9960 -12.0623 1.3376 -435.1268 -383.9403 -127.2946 0.3988 -3.7079 0.4962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:11,12,6,9,4,10,5,7,2,8,3,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3/rA:23NC3C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286137 0.000000 1.399435 1.387216 0.000000 3.642199 1.510232 2.395320 0.000000 2.680276 2.436544 1.502715 2.572172 0.000000 3.789021 2.424960 2.392675 1.583097 1.581652 0.000000 2.310993 1.445395 2.287002 2.785179 3.681354 3.870339 0.000000 1.408983 2.315473 2.272223 3.825058 3.763802 4.491604 1.449847 0.000000 3.643379 2.650412 3.696670 3.625489 5.037015 4.983260 1.421819 2.469725 0.000000 2.554687 3.668584 3.656534 5.162384 5.125423 5.902368 2.505684 1.411300 2.885184 0.000000 4.193474 3.856989 4.651123 4.990751 6.101676 6.264253 2.441023 2.803841 1.408509 2.471967 0.000000 3.774899 4.250004 4.635895 5.620880 6.138596 6.648181 2.839910 2.414480 2.469881 1.410838 1.427391 0.000000 4.321854 2.188494 3.161105 1.107793 3.331482 2.235337 3.207516 4.360540 3.789657 5.618925 5.163333 5.931211 0.000000 4.321903 2.188673 3.161234 1.107795 3.331425 2.235297 3.207755 4.360781 3.789751 5.619089 5.163376 5.931295 1.774796 0.000000 3.090529 3.197375 2.185597 3.332708 1.108305 2.239081 4.345929 4.272493 5.704927 5.559613 6.705078 6.645044 4.230366 3.839140 0.000000 3.090719 3.197469 2.185605 3.332797 1.108313 2.238998 4.346044 4.272557 5.705170 5.559776 6.705381 6.645315 3.839326 4.230361 1.778381 0.000000 4.505197 3.185629 3.154994 2.223463 2.218863 1.103927 4.589982 5.224023 5.640805 6.618749 6.933755 7.349630 2.367089 2.958448 2.960136 2.367639 0.000000 4.505273 3.185767 3.155160 2.223477 2.218847 1.103937 4.590152 5.224238 5.640860 6.618898 6.933779 7.349698 2.958482 2.367045 2.367735 2.959937 1.774577 0.000000 1.017569 3.266544 2.166589 4.538263 3.077152 4.434272 3.293795 2.163119 4.568130 2.913210 4.944798 4.281270 5.230194 5.230709 3.270622 3.270015 5.094180 5.094744 0.000000 4.500227 2.999396 4.267121 3.527947 5.430503 5.049162 2.189245 3.471038 1.096175 3.981326 2.180925 3.464397 3.500444 3.500444 6.134970 6.135250 5.633580 5.633564 5.476447 0.000000 2.890200 4.505074 4.202110 6.015306 5.570096 6.561693 3.503475 2.192838 3.981651 1.096476 3.468801 2.186836 6.520154 6.520311 5.891233 5.891376 7.265359 7.265515 2.859317 5.077781 0.000000 5.288730 4.796149 5.695658 5.781069 7.118286 7.155537 3.437020 3.899538 2.173028 3.452473 1.095983 2.180829 5.845764 5.845733 7.733836 7.734199 7.793868 7.793830 6.035363 2.511781 4.358776 0.000000 4.704146 5.344092 5.672489 6.714982 7.171916 7.735787 3.935626 3.413151 3.452112 2.172242 2.183680 1.095975 7.003349 7.003400 7.641046 7.641353 8.432068 8.432109 5.070744 4.355841 2.515367 2.494808 0.000000 2.4193722 0.6696192 0.5297036 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4257 LenP2D= 15169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.65D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.649805183761 -479.698313757472 -0.048508573712 -479.819742405254 -0.121428647782 -479.485066712479 0.334675692776 -479.830993285671 -0.345926573192 -479.867967756878 -0.036974471207 -479.868121245537 -0.000153488660 -479.868128531682 -0.000007286145 -479.868133745857 -0.000005214175 -479.868204150733 -0.000070404876 -479.868204233352 -0.000000082620 -479.868204260086 -0.000000026734 -479.868204342325 -0.000000082239 -479.868204347933 -0.000000005608 -479.868204347990 -0.000000000057 -479.868204348006 -0.000000000015 -479.868204348 16 4.777752604065e+02 -2.412470476608e+03 8.060284224686e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.21428104e-01 -6.92740305e-01 -3.72771636e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002979816 0.025258004 -0.000026882 -0.003358772 -0.016366780 0.000059415 0.007308538 0.009410374 0.000000248 -0.001224966 0.010824719 -0.000043570 -0.004100000 -0.008374073 -0.000020261 -0.006775419 0.002760475 -0.000088896 -0.002762677 -0.010628384 0.000013206 -0.000474820 -0.005865844 -0.000020829 -0.009393617 0.007579393 -0.000129460 -0.015737061 -0.009432814 -0.000131868 0.015087790 -0.000009469 0.000174599 0.015872345 0.009379156 0.000136700 -0.000935109 0.002615310 0.001162008 -0.000917538 0.002619218 -0.001229246 -0.001829470 -0.002061923 -0.001643672 -0.001871571 -0.002043067 0.001623131 -0.001700862 0.000330655 0.001157180 -0.001684715 0.000323463 -0.001198192 0.000002996 -0.017060282 0.000082788 -0.000137997 0.006050151 -0.000029724 0.003020492 -0.007609828 0.000067612 0.003951270 0.003992065 0.000024457 0.004681348 -0.001690519 0.000061258 0.025258004 0.006627732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.871553309303 -479.871576746499 -0.000023437195 -479.871575813194 0.000000933305 -479.871577563183 -0.000001749989 -479.871577642952 -0.000000079769 -479.871577650943 -0.000000007991 -479.871577653048 -0.000000002105 -479.871577653164 -0.000000000115 -479.871577653177 -0.000000000013 -479.871577653182 -0.000000000005 -479.871577653 10 4.773507488312e+02 -2.402070350689e+03 8.010821216192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -14.034904 -9.928839 -9.923067 -9.907889 -9.898775 -9.896700 -9.895153 -9.894982 -9.890739 -9.890377 -9.887041 -9.882043 -0.888042 -0.752827 -0.750321 -0.686421 -0.659647 -0.632030 -0.623014 -0.559344 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15911 0.83116 0.82203 0.73868 0.96842 0.99012 1.16637 0.14139 0.17514 0.46822 1.17428 0.81391 0.74305 0.40662 0.89744 0.88939 0.83559 -0.12138 0.01307 0.24349 1.17437 0.81400 0.75751 0.31729 0.86858 0.87595 0.82765 -0.04929 0.07175 0.22405 1.17428 0.81423 0.72191 0.65738 0.83620 0.89969 0.92828 0.09486 0.17765 0.22238 1.17427 0.81424 0.72239 0.64407 0.85816 0.88374 0.92774 0.11381 0.13407 0.22956 1.17436 0.81426 0.72613 0.62857 0.88538 0.81589 0.92973 0.14950 0.05973 0.24172 1.17431 0.81386 0.74912 0.45493 0.91456 0.89936 0.80988 -0.07552 -0.12981 0.21461 1.17434 0.81395 0.75925 0.32148 0.87679 0.87838 0.83057 -0.07402 -0.02837 0.21222 1.17437 0.81405 0.74916 0.55150 0.91316 0.93236 0.76830 0.07334 0.17977 0.25827 1.17433 0.81416 0.74528 0.52946 0.90407 0.93271 0.79485 0.04069 0.17123 0.26620 1.17440 0.81418 0.75173 0.52263 0.92050 0.91315 0.77337 0.07171 0.04853 0.26303 1.17441 0.81420 0.75285 0.52532 0.92737 0.90411 0.77150 0.11946 -0.02593 0.26006 0.51382 0.26130 0.51382 0.26129 0.51238 0.26007 0.51238 0.26013 0.51621 0.25920 0.51621 0.25922 0.49367 0.20765 0.51602 0.25200 0.51543 0.25818 0.51657 0.26653 0.51637 0.26571 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 N C C C C C C C C C C C H H H H H H H H H H H -0.460638 0.104527 0.118150 -0.526845 -0.502060 -0.425271 0.174702 0.235405 -0.414280 -0.372967 -0.253233 -0.223347 0.224886 0.224896 0.227553 0.227490 0.224587 0.224577 0.298682 0.231979 0.226390 0.216896 0.217922 0.00000 -7.45942774e-01 -6.96492341e-01 -4.79212723e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8960 -1.7703 -0.0122 2.5940 -64.2085 -59.3462 -74.9996 0.3461 0.1343 -0.0658 1.9763 6.8386 -8.8149 0.3461 0.1343 -0.0658 13.2434 -21.1919 1.1057 6.0451 -2.5442 0.7589 -8.6452 -0.3576 0.5530 -0.0962 -2045.5419 -547.4286 -102.2371 14.7772 -10.2454 18.3169 1.0565 -12.3919 1.3776 -441.2662 -393.4229 -128.7530 0.3900 -3.7623 0.8214 0 -479.8715777 4.081E-9 3.906E-4 1.469332,5.0843178,-6.5536498,0.2573467,0.099863,-0.0489308 C01 [X(C11H11N1)] -0.7459428 -0.6964923 -0.0047921 @ -0.000069277 -0.000333373 0.000060792 -0.000331724 -0.000535874 -0.000000922 -0.000294162 0.000908066 -0.000036374 0.000216143 0.000327904 0.000011615 0.000148778 -0.000731580 0.000012570 -0.000502776 0.000118921 -0.000012201 0.001057616 0.000698881 0.000012274 0.000458409 -0.000337909 -0.000023861 -0.001218242 -0.000291525 -0.000005546 -0.000854701 -0.000208456 -0.000010085 0.000699451 -0.001093261 0.000013736 0.000303411 0.001206401 -0.000003375 -0.000020921 -0.000211910 -0.000036117 -0.000016904 -0.000218891 0.000034701 0.000043762 0.000178896 0.000023449 0.000042398 0.000175051 -0.000030439 0.000096368 -0.000017446 0.000005539 0.000087459 -0.000012148 0.000006521 -0.000036518 0.000391689 -0.000024189 0.000263033 -0.000130536 0.000004957 0.000220483 0.000212933 -0.000000020 -0.000166245 0.000103948 -0.000002103 -0.000125841 -0.000199781 -0.000000921 146.12439999999998 AuxInfo=1/0/N:11,12,6,9,4,10,5,7,2,8,3,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3/rA:23NC3C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000270305 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:11,12,6,9,4,10,5,7,2,8,3,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3/rA:23NC3C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27443.inp" -scrdir="/scratch/" chk=000270305-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001203 0.000391 0.006388 0.001687 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.349861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.7659111292 142 332 142 42 42 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 23 23 23 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 0 146.12439999999998 AuxInfo=1/0/N:11,12,6,9,4,10,5,7,2,8,3,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3/rA:23NC3C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286137 0.000000 1.399435 1.387216 0.000000 3.642199 1.510232 2.395319 0.000000 2.680277 2.436544 1.502716 2.572172 0.000000 3.789021 2.424959 2.392674 1.583097 1.581651 0.000000 2.310993 1.445396 2.287002 2.785179 3.681354 3.870339 0.000000 1.408983 2.315473 2.272223 3.825058 3.763803 4.491604 1.449847 0.000000 3.643378 2.650412 3.696669 3.625488 5.037014 4.983259 1.421818 2.469724 0.000000 2.554687 3.668585 3.656535 5.162384 5.125424 5.902368 2.505684 1.411300 2.885184 0.000000 4.193474 3.856990 4.651123 4.990751 6.101676 6.264252 2.441022 2.803841 1.408509 2.471967 0.000000 3.774898 4.250004 4.635895 5.620880 6.138596 6.648181 2.839911 2.414480 2.469881 1.410838 1.427391 0.000000 4.321854 2.188493 3.161104 1.107793 3.331482 2.235336 3.207516 4.360540 3.789657 5.618925 5.163332 5.931211 0.000000 4.321903 2.188672 3.161233 1.107794 3.331424 2.235297 3.207755 4.360781 3.789751 5.619090 5.163377 5.931295 1.774795 0.000000 3.090529 3.197375 2.185598 3.332708 1.108305 2.239081 4.345929 4.272494 5.704926 5.559613 6.705078 6.645044 4.230366 3.839140 0.000000 3.090720 3.197469 2.185606 3.332797 1.108313 2.238997 4.346044 4.272557 5.705170 5.559777 6.705381 6.645315 3.839326 4.230360 1.778382 0.000000 4.505197 3.185629 3.154995 2.223464 2.218863 1.103927 4.589982 5.224024 5.640805 6.618750 6.933755 7.349631 2.367089 2.958448 2.960136 2.367638 0.000000 4.505273 3.185766 3.155160 2.223477 2.218846 1.103937 4.590153 5.224239 5.640859 6.618898 6.933779 7.349698 2.958482 2.367044 2.367735 2.959936 1.774576 0.000000 1.017570 3.266545 2.166590 4.538263 3.077153 4.434272 3.293796 2.163119 4.568130 2.913211 4.944798 4.281270 5.230194 5.230709 3.270622 3.270016 5.094181 5.094744 0.000000 4.500227 2.999396 4.267121 3.527947 5.430503 5.049162 2.189245 3.471038 1.096175 3.981326 2.180925 3.464397 3.500444 3.500445 6.134970 6.135250 5.633581 5.633565 5.476447 0.000000 2.890200 4.505074 4.202110 6.015305 5.570096 6.561692 3.503475 2.192837 3.981651 1.096476 3.468801 2.186836 6.520153 6.520311 5.891233 5.891376 7.265359 7.265515 2.859317 5.077781 0.000000 5.288730 4.796149 5.695658 5.781068 7.118286 7.155537 3.437020 3.899538 2.173028 3.452473 1.095984 2.180830 5.845763 5.845733 7.733836 7.734199 7.793868 7.793830 6.035363 2.511780 4.358777 0.000000 4.704146 5.344092 5.672489 6.714981 7.171916 7.735786 3.935626 3.413150 3.452112 2.172241 2.183679 1.095974 7.003348 7.003400 7.641046 7.641353 8.432068 8.432109 5.070744 4.355841 2.515367 2.494808 0.000000 C11H11N 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 0 146.12439999999998 AuxInfo=1/0/N:11,12,6,9,4,10,5,7,2,8,3,1/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.3,11.3/rA:23NC3C3CCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4s5;s2;s1s7;s7;s8;s9;s10s11;s4;s4;s5;s5;s6;s6;s1;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4193726 0.6696192 0.5297037 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= 4465 NPrTT= 22863 LenC2= 4257 LenP2D= 15169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.65D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.669340742381 -479.716833587110 -0.047492844729 -479.827559111344 -0.110725524234 -479.516958964609 0.310600146736 -479.836502562169 -0.319543597561 -479.871396773820 -0.034894211651 -479.871541138475 -0.000144364655 -479.871547328477 -0.000006190002 -479.871552611540 -0.000005283063 -479.871571408895 -0.000018797355 -479.871571471447 -0.000000062552 -479.871571505983 -0.000000034536 -479.871571571803 -0.000000065821 -479.871571577199 -0.000000005396 -479.871571577260 -0.000000000061 -479.871571577292 -0.000000000032 -479.871571577287 0.000000000005 -479.871571577 17 4.773507586465e+02 -2.402070367997e+03 8.010821266438e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015666. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.83D-15 1.39D-09 XBig12= 3.77D+02 1.11D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 8.08D+01 1.94D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 4.69D-01 8.66D-02. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 1.26D-04 1.38D-03. 43 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 1.84D-08 1.59D-05. 8 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 2.79D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 1.04D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.612 -6.290 124.763 -0.002 0.003 61.759 324.266 -27.923 267.974 -0.008 0.001 98.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.600S 2018-03-17T05:47:03.000+01:00 -14.03490 -9.92884 -9.92307 -9.90789 -9.89877 -9.89670 -9.89515 -9.89498 -9.89074 -9.89038 -9.88704 -9.88204 -0.88804 -0.75283 -0.75032 -0.68642 -0.65965 -0.63203 -0.62301 -0.55934 -0.52904 -0.51189 -0.49298 -0.47114 -0.43807 -0.42010 -0.39920 -0.38072 -0.37382 -0.36020 -0.35287 -0.34389 -0.32999 -0.31160 -0.30624 -0.29668 -0.29646 -0.28075 -0.27794 -0.23054 -0.18871 -0.16416 -0.03138 -0.00258 0.04220 0.05455 0.08322 0.09228 0.10561 0.12051 0.12195 0.13812 0.14161 0.14534 0.14669 0.15449 0.16885 0.18818 0.18944 0.21838 0.21997 0.22294 0.23404 0.24561 0.25712 0.26563 0.26798 0.28332 0.29118 0.29247 0.29566 0.30601 0.33210 0.33777 0.34345 0.35305 0.35895 0.37372 0.37422 0.37694 0.37867 0.38706 0.39844 0.40095 0.42456 0.42589 0.43013 0.43875 0.46591 0.48139 0.48365 0.51543 0.53417 0.53573 0.54300 0.56855 0.60106 0.60897 0.61172 0.62881 0.63660 0.65761 0.70633 0.73186 0.79849 0.81781 0.83809 0.86182 0.92405 0.93981 0.94169 0.96852 0.98153 0.99357 1.00563 1.03004 1.04492 1.09029 1.11632 1.13091 1.15796 1.17864 1.20128 1.20309 1.20554 1.27991 1.30497 1.45068 1.47062 1.52415 22.31674 22.50667 22.56725 22.58690 22.59018 22.61968 22.66833 22.68576 22.70032 22.77090 22.81717 31.52058 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 N C C C C C C C C C C C H H H H H H H H H H H -0.460639 0.104549 0.118161 -0.526849 -0.502064 -0.425261 0.174698 0.235390 -0.414287 -0.372961 -0.253235 -0.223350 0.224883 0.224894 0.227554 0.227487 0.224585 0.224574 0.298681 0.231979 0.226391 0.216897 0.217926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.161958 0.104549 0.118161 -0.077072 -0.047024 0.023898 0.174698 0.235390 -0.182308 -0.146570 -0.036339 -0.005425 0.00000 7.36309214e-01 -7.06646338e-01 -6.02045353e-04 1.79611800e+02 -6.28970306e+00 1.24762926e+02 -2.15936908e-03 2.51556560e-03 6.17589059e+01 -93.8190 -0.0003 -0.0002 0.0002 2.6173 8.3836 22.0590 108.2200 157.6151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -93.7928 108.2189 157.6150 225.5928 272.3315 289.8362 426.4631 438.5829 495.9002 505.6735 572.0971 575.6317 621.0867 647.2206 704.2580 744.7276 747.5581 759.3906 774.9415 830.4542 849.0576 886.1711 916.8814 928.0508 948.6849 967.5562 1004.2290 1013.9536 1038.9753 1089.5733 1128.4436 1138.9792 1166.0122 1186.2785 1207.3933 1232.1120 1233.8942 1244.2414 1270.8901 1295.2673 1321.8659 1375.9834 1400.6969 1445.8710 1463.3500 1476.4313 1477.6324 1484.6280 1493.7194 1573.9738 1592.3523 1631.5557 2966.1226 2972.4222 3004.9611 3010.6562 3020.6218 3079.3165 3118.3748 3125.8980 3140.7488 3158.9827 3607.0196 1.5831 3.9462 2.6470 4.0200 4.8102 3.7686 2.8781 5.5329 1.2345 3.9989 6.4953 3.3468 3.1186 6.3132 5.7478 1.5489 1.3462 1.9510 5.3346 5.0409 1.4367 3.1758 1.4000 1.3910 5.3257 1.2961 2.9442 2.3695 1.7028 3.7539 1.7341 1.1576 1.1113 1.1945 1.2365 2.0305 1.0740 1.4202 1.7022 1.4430 1.9119 3.1452 3.2227 3.2320 1.1345 3.4946 1.1840 2.7486 1.3125 6.5406 6.2194 6.9977 1.0585 1.0590 1.1031 1.1032 1.0613 1.1052 1.0849 1.0888 1.0951 1.1001 1.0805 0.0082 0.0272 0.0387 0.1205 0.2102 0.1865 0.3084 0.6271 0.1789 0.6025 1.2525 0.6534 0.7088 1.5581 1.6796 0.5061 0.4433 0.6629 1.8875 2.0483 0.6102 1.4694 0.6934 0.7059 2.8240 0.7149 1.7494 1.4353 1.0830 2.6257 1.3010 0.8848 0.8902 0.9904 1.0620 1.8162 0.9634 1.2954 1.6199 1.4264 1.9683 3.5085 3.7252 3.9809 1.4314 4.4882 1.5231 3.5694 1.7254 9.5469 9.2912 10.9751 5.4866 5.5127 5.8687 5.8913 5.7056 6.1743 6.2155 6.2682 6.3644 6.4678 8.2827 0.4401 4.9253 0.0391 1.2094 0.0002 2.5297 9.0298 1.5883 84.2135 4.3486 0.9171 7.3231 14.4758 0.7437 0.6223 18.3297 101.4469 0.1939 0.3961 0.0428 0.0042 0.3155 0.0143 3.5251 0.4377 0.0061 4.0084 6.0742 0.0841 8.5735 7.9811 0.0421 0.3283 0.0906 6.6411 7.9823 0.0048 4.1898 4.3241 11.6432 34.2635 15.5995 16.4563 24.0828 0.9500 20.4767 6.6255 8.5741 4.5887 0.9201 16.3102 1.3517 78.1113 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