Gaussian 09 GINC-KIMIK2026 CBGUSER 000143583 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s3;s5s6;s5s7;s1;s2;s3;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25404.inp" -scrdir="/scratch/" chk=000143583.chk nprocshared=4 mem=7GB #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 000143583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 2 3 5 10 4 6 11 4 7 12 13 14 8 9 15 8 16 9 17 18 19 1.5183 1.6415 1.5068 1.099 1.612 1.5102 1.093 1.5073 1.4557 1.107 1.0946 1.0974 1.5209 1.529 1.0927 1.3582 1.0803 1.3565 1.0785 1.0816 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 7 2 2 2 3 3 13 1 1 1 8 8 9 2 2 8 3 3 9 5 5 6 5 5 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 5 10 5 10 10 4 6 11 6 11 11 4 7 12 7 12 12 3 13 14 13 14 14 8 9 15 9 15 15 8 16 16 9 17 17 6 18 18 7 19 19 84.9066 114.829 117.3895 97.7303 116.894 118.4013 81.1227 99.7855 116.3949 124.4414 115.5807 113.2023 80.4851 94.9563 122.3699 150.4773 103.8497 103.1458 86.3033 114.3301 115.3141 115.6548 116.012 108.1833 98.3497 96.7346 112.698 120.8281 112.7129 113.0028 111.9442 123.2934 124.7616 105.2813 127.1066 125.9514 114.3159 122.4558 123.2283 112.6152 122.6499 123.8169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 6 6 6 11 11 11 1 1 4 4 11 11 1 1 1 7 7 7 12 12 12 1 1 4 4 12 12 1 1 9 9 15 15 1 1 8 8 15 15 2 2 16 16 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 9 4 6 11 4 6 11 4 6 11 4 7 12 4 7 12 4 7 12 8 9 15 8 9 15 8 9 15 3 13 14 3 13 14 3 13 14 8 16 8 16 8 16 2 13 14 2 13 14 2 13 14 9 17 9 17 9 17 6 18 6 18 6 18 7 19 7 19 7 19 5 18 5 18 5 19 5 19 -36.2338 87.4034 -150.4613 -132.4083 -8.7711 113.3641 81.4952 -154.8676 -32.7324 39.2933 -170.1229 -61.142 153.7083 -55.7079 53.273 -78.914 71.6698 -179.3493 8.7593 131.367 -110.2141 -79.1826 43.4251 161.8441 154.4933 -82.899 35.52 39.9788 156.5254 -77.1245 -55.8451 60.7015 -172.9484 155.0709 -88.3825 37.9676 4.9109 -174.7787 90.8045 -88.8851 -119.4737 60.8367 -36.538 -151.8135 79.9006 -119.7495 124.975 -3.3109 84.6457 -30.6298 -158.9157 44.3565 -149.754 123.7778 -70.3326 -80.5409 85.3487 -5.3346 174.6852 -108.3739 71.6459 113.6275 -66.3528 -19.0694 150.3402 84.8617 -105.7287 -137.2499 32.1597 0.2744 -179.7456 179.9586 -0.0614 -18.7313 172.0031 175.1657 5.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2746 LenP2D= 10526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.01016 0.01087 0.01242 0.01590 0.01851 0.01914 0.02409 0.02952 0.03140 0.03735 0.04274 0.04488 0.04604 0.04943 0.05165 0.05812 0.06412 0.06739 0.07193 0.07689 0.08831 0.09779 0.10151 0.14373 0.15475 0.15980 0.16002 0.16031 0.17896 0.19497 0.21749 0.22352 0.26287 0.28222 0.28859 0.29710 0.30426 0.33324 0.33873 0.34002 0.34313 0.34520 0.34786 0.35739 0.35837 0.35955 0.36218 0.36522 0.48862 0.51734 RFO step: Lambda=-5.38423564D-06. 1 2 3 0.00195419 0.00000517 0.00000000 0.00007957 0.00007914 0.00007914 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.92876 2.93426 2.88976 2.07962 3.08754 2.91426 2.08416 3.00070 2.90646 2.09547 2.08305 2.08745 2.94698 2.98006 2.09006 2.59991 2.07190 2.60596 2.06698 2.07117 2.06921 1.52206 2.03208 2.04930 1.74765 1.95296 2.04887 1.49438 1.70788 2.11633 2.10136 2.01170 1.97002 1.52056 1.76189 1.84907 2.81049 1.67668 1.71245 1.45250 2.08365 1.89115 2.03884 2.02861 1.92763 1.70166 1.70872 2.06300 2.11220 1.92980 1.93576 1.98040 2.14554 2.15714 1.80628 2.26305 2.19926 1.98475 2.13672 2.16170 1.96798 2.13507 2.17968 -0.53040 1.56602 -2.57268 -2.27452 -0.17811 1.96638 1.44681 -2.73996 -0.59547 0.54644 -2.89726 -1.12019 2.57727 -0.86644 0.91064 -1.52186 1.31762 3.09469 0.17747 2.32231 -1.88566 -1.42691 0.71793 2.79315 2.73946 -1.39888 0.67633 0.52079 2.56336 -1.49397 -1.16424 0.87833 3.10418 2.66118 -1.57943 0.64642 0.10022 -3.05593 1.66260 -1.49354 -2.14787 0.97917 -0.51876 -2.60577 1.35145 -2.54376 1.65242 -0.67355 1.32672 -0.76028 -3.08625 0.64119 -2.67779 2.62945 -0.68953 -1.24502 1.71918 -0.10344 3.04358 -1.91759 1.22943 2.05992 -1.07624 -0.35430 2.75633 1.45597 -1.71659 -2.52404 0.58659 0.00133 3.13740 -3.12560 0.01047 -0.18069 2.99280 3.12963 0.01993 0.00032 -0.00002 0.00040 -0.00005 0.00034 -0.00030 -0.00003 -0.00034 0.00023 -0.00001 0.00022 0.00004 -0.00022 0.00025 0.00012 0.00022 0.00010 0.00039 0.00009 0.00011 0.00014 -0.00013 -0.00002 -0.00001 0.00008 0.00001 0.00004 -0.00008 -0.00010 0.00004 -0.00010 0.00001 0.00015 0.00024 -0.00016 -0.00007 -0.00015 0.00001 0.00011 -0.00003 -0.00007 0.00005 0.00004 0.00012 -0.00009 -0.00011 -0.00002 0.00007 0.00007 0.00012 -0.00013 0.00014 0.00001 -0.00015 0.00018 0.00011 -0.00031 0.00008 0.00002 -0.00009 -0.00023 0.00012 0.00011 0.00008 -0.00003 0.00011 0.00005 -0.00006 0.00009 0.00002 -0.00009 0.00005 0.00004 -0.00009 -0.00004 0.00000 -0.00012 -0.00007 0.00011 -0.00002 0.00003 0.00004 0.00008 -0.00007 0.00014 0.00018 0.00003 0.00006 0.00010 -0.00005 -0.00002 0.00000 -0.00014 0.00014 0.00016 0.00002 -0.00001 0.00001 -0.00013 0.00006 0.00005 -0.00010 -0.00012 -0.00001 -0.00002 -0.00004 0.00005 0.00001 -0.00005 0.00004 0.00000 -0.00008 0.00000 -0.00003 0.00014 -0.00004 0.00020 0.00002 0.00022 0.00004 0.00000 -0.00003 0.00008 0.00005 0.00007 0.00004 0.00000 0.00002 -0.00012 -0.00011 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00006 -0.00007 0.00006 0.00004 0.00237 -0.00047 0.00113 -0.00040 0.00160 -0.00062 0.00051 -0.00145 -0.00137 -0.00008 0.00043 0.00012 -0.00037 0.00014 0.00018 0.00012 0.00021 0.00046 0.00041 0.00025 0.00001 -0.00045 -0.00122 0.00004 -0.00094 0.00169 0.00080 -0.00077 0.00045 -0.00089 -0.00071 -0.00050 0.00171 0.00110 0.00139 -0.00085 -0.00080 -0.00027 -0.00100 0.00010 -0.00172 0.00056 0.00130 0.00073 -0.00084 0.00040 -0.00038 -0.00096 -0.00008 0.00136 -0.00062 0.00002 -0.00026 0.00027 -0.00075 0.00023 0.00059 0.00050 -0.00030 -0.00019 0.00041 -0.00032 -0.00007 0.00034 -0.00047 0.00163 0.00166 0.00086 0.00295 0.00203 0.00122 0.00332 0.00019 0.00101 0.00015 -0.00116 -0.00034 -0.00120 0.00006 0.00088 0.00002 -0.00101 -0.00108 -0.00252 0.00022 0.00015 -0.00128 -0.00163 -0.00170 -0.00313 -0.00015 0.00113 -0.00099 -0.00024 0.00104 -0.00108 -0.00166 -0.00038 -0.00250 -0.00024 0.00168 -0.00096 0.00096 -0.00034 0.00158 -0.00034 0.00135 0.00037 -0.00982 -0.00813 -0.00911 -0.00112 0.00057 -0.00041 -0.00032 0.00074 0.00925 0.01030 0.00057 0.00163 0.00059 -0.00038 0.00082 -0.00015 0.00026 -0.00071 -0.00113 -0.00066 -0.00095 -0.00048 0.00042 0.00089 -0.00027 0.00072 -0.00220 -0.00121 0.00121 0.00073 0.00021 -0.00027 0.00096 -0.00108 0.00150 0.00009 0.00132 -0.00117 -0.00061 -0.00192 0.00097 0.00002 0.00030 0.00002 -0.00115 0.00136 0.00012 0.00005 0.00007 0.00040 -0.00020 0.00007 0.00032 -0.00050 0.00031 -0.00030 -0.00016 -0.00029 0.00052 0.00013 -0.00090 0.00014 -0.00122 -0.00057 0.00187 0.00182 -0.00051 -0.00202 -0.00082 -0.00028 0.00063 -0.00035 -0.00016 -0.00040 0.00011 0.00157 -0.00064 -0.00063 0.00031 0.00138 0.00005 0.00041 -0.00121 0.00104 0.00016 -0.00123 0.00074 0.00099 -0.00197 0.00024 0.00022 -0.00047 -0.00133 0.00063 0.00063 0.00127 0.00006 0.00183 0.00168 0.00047 0.00224 0.00061 -0.00060 0.00117 -0.00071 -0.00097 -0.00098 -0.00050 -0.00075 -0.00076 -0.00012 -0.00038 -0.00039 -0.00013 -0.00015 -0.00080 0.00046 0.00043 -0.00021 0.00066 0.00064 -0.00001 -0.00107 -0.00117 -0.00261 -0.00011 -0.00022 -0.00165 -0.00097 -0.00107 -0.00250 -0.00061 -0.00282 -0.00115 -0.00336 -0.00116 -0.00337 0.00072 0.00106 0.00015 -0.00230 -0.00196 -0.00287 -0.00113 -0.00079 -0.00170 0.00175 0.00006 0.00509 0.00340 0.00380 0.00211 -0.00028 0.00197 -0.00026 0.00199 0.00112 0.00337 0.00100 -0.00106 0.00046 -0.00160 -0.00024 -0.00230 0.00063 -0.00166 0.00284 0.00055 -0.00140 0.00072 -0.00018 0.00194 0.00346 -0.00191 0.00266 -0.00031 0.00308 -0.00180 -0.00010 -0.00345 -0.00048 -0.00006 0.00074 0.00015 -0.00153 0.00165 0.00030 0.00014 0.00028 0.00095 0.00020 0.00032 0.00033 -0.00102 -0.00090 -0.00022 -0.00114 0.00141 0.00133 -0.00060 -0.00048 -0.00074 -0.00198 -0.00103 0.00359 0.00317 0.00122 -0.00292 -0.00138 -0.00064 -0.00050 -0.00041 -0.00180 0.00019 0.00150 0.00228 -0.00152 -0.00024 -0.00002 0.00041 -0.00014 0.00178 -0.00175 0.00110 -0.00012 -0.00098 -0.00018 0.00137 -0.00125 0.00077 -0.00010 -0.00068 -0.00092 0.00032 0.00056 0.00165 -0.00041 0.00343 0.00346 0.00139 0.00524 0.00267 0.00060 0.00445 -0.00053 0.00006 -0.00082 -0.00166 -0.00107 -0.00195 -0.00008 0.00051 -0.00037 -0.00120 -0.00142 -0.00338 0.00069 0.00048 -0.00148 -0.00094 -0.00115 -0.00312 -0.00133 -0.00010 -0.00361 -0.00044 0.00078 -0.00273 -0.00269 -0.00146 -0.00497 -0.00089 -0.00116 -0.00214 -0.00240 -0.00155 -0.00181 0.00040 0.00241 0.00047 -0.01201 -0.01000 -0.01194 -0.00222 -0.00021 -0.00214 0.00141 0.00088 0.01418 0.01366 0.00431 0.00379 0.00036 0.00161 0.00058 0.00183 0.00143 0.00268 -0.00013 -0.00167 -0.00048 -0.00202 0.00015 -0.00138 0.00035 -0.00092 0.00061 -0.00066 -0.00004 0.00155 0.00011 0.00170 2.93222 2.93235 2.89242 2.07931 3.09063 2.91246 2.08406 2.99725 2.90597 2.09541 2.08379 2.08760 2.94545 2.98170 2.09037 2.60006 2.07218 2.60690 2.06719 2.07150 2.06955 1.52105 2.03118 2.04908 1.74651 1.95437 2.05020 1.49378 1.70740 2.11559 2.09938 2.01067 1.97360 1.52374 1.76311 1.84615 2.80911 1.67604 1.71195 1.45209 2.08186 1.89134 2.04034 2.03089 1.92611 1.70142 1.70870 2.06341 2.11206 1.93158 1.93401 1.98150 2.14543 2.15616 1.80610 2.26442 2.19801 1.98552 2.13662 2.16102 1.96705 2.13539 2.18024 -0.52874 1.56560 -2.56924 -2.27106 -0.17671 1.97163 1.44948 -2.73936 -0.59102 0.54591 -2.89720 -1.12101 2.57561 -0.86751 0.90869 -1.52194 1.31813 3.09432 0.17626 2.32089 -1.88904 -1.42621 0.71842 2.79166 2.73853 -1.40003 0.67322 0.51946 2.56326 -1.49758 -1.16469 0.87912 3.10146 2.65849 -1.58089 0.64145 0.09933 -3.05708 1.66046 -1.49595 -2.14942 0.97735 -0.51837 -2.60336 1.35192 -2.55577 1.64242 -0.68548 1.32450 -0.76049 -3.08839 0.64260 -2.67691 2.64364 -0.67588 -1.24070 1.72297 -0.10308 3.04519 -1.91701 1.23126 2.06135 -1.07356 -0.35444 2.75466 1.45549 -1.71860 -2.52389 0.58521 0.00168 3.13648 -3.12499 0.00981 -0.18073 2.99434 3.12974 0.02163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000122 0.008679 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.701512e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 2 3 5 10 4 6 11 4 7 12 13 14 8 9 15 8 16 9 17 18 19 1.5498 1.5527 1.5292 1.1005 1.6339 1.5422 1.1029 1.5879 1.538 1.1089 1.1023 1.1046 1.5595 1.577 1.106 1.3758 1.0964 1.379 1.0938 1.096 1.095 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 7 2 2 2 3 3 13 1 1 1 8 8 9 2 2 8 3 3 9 5 5 6 5 5 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 5 10 5 10 10 4 6 11 6 11 11 4 7 12 7 12 12 3 13 14 13 14 14 8 9 15 9 15 15 8 16 16 9 17 17 6 18 18 7 19 19 87.2078 116.4298 117.4162 100.1331 111.8965 117.3919 85.6218 97.8546 121.2566 120.3993 115.262 112.8736 87.1219 100.9487 105.9441 161.0294 96.0668 98.1161 83.2222 119.3844 108.3549 116.8169 116.2306 110.4451 97.4979 97.9022 118.2011 121.0201 110.5696 110.9107 113.4688 122.9307 123.595 103.492 129.6632 126.0083 113.718 122.4251 123.8561 112.7568 122.3307 124.8864 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D71 D72 D73 D74 D75 D76 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 6 6 6 11 11 11 1 1 4 4 11 11 1 1 1 7 7 7 12 12 12 1 1 4 4 12 12 1 1 9 9 15 15 1 1 8 8 15 15 2 2 16 16 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 9 9 9 4 6 11 4 6 11 4 6 11 4 7 12 4 7 12 4 7 12 8 9 15 8 9 15 8 9 15 3 13 14 3 13 14 3 13 14 8 16 8 16 8 16 2 13 14 2 13 14 2 13 14 9 17 9 17 9 17 6 18 6 18 6 18 7 19 7 19 7 19 5 18 5 18 5 19 5 -30.3895 89.7262 -147.4035 -130.3204 -10.2047 112.6655 82.8963 -156.988 -34.1177 31.309 -166.001 -64.1822 147.6667 -49.6432 52.1756 -87.1962 75.4939 177.3127 10.1681 133.0586 -108.0404 -81.7559 41.1346 160.0356 156.9596 -80.1499 38.7511 29.8391 146.8699 -85.5982 -66.7061 50.3247 177.8566 152.4745 -90.4947 37.0372 5.7421 -175.0917 95.2601 -85.5737 -123.0642 56.1021 -29.723 -149.2996 77.4322 -145.7466 94.6769 -38.5913 76.0157 -43.5608 -176.829 36.7377 -153.4262 150.6566 -39.5073 -71.3342 98.5019 -5.9267 174.3843 -109.8696 70.4414 118.0249 -61.6641 -20.3001 157.9259 83.4207 -98.3532 -144.617 33.6091 0.076 179.7599 -179.0839 0.6 -10.3528 171.4745 179.3147 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 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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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17440 0.81388 0.72809 0.63034 0.87121 0.85084 0.87276 0.07906 0.11090 0.21046 1.17432 0.81412 0.72776 0.57806 0.89643 0.84793 0.88418 0.08905 0.03408 0.12491 1.17419 0.81411 0.72165 0.54671 0.88263 0.88816 0.88539 0.02901 0.18245 0.05053 1.17435 0.81411 0.73141 0.64815 0.84733 0.86692 0.92500 0.13444 0.11778 0.27161 1.17425 0.81411 0.72787 0.59114 0.87117 0.90086 0.89105 0.03836 0.07489 0.11774 1.17446 0.81411 0.75758 0.50992 0.91021 0.85133 0.82471 0.14540 0.08835 0.20117 1.17445 0.81396 0.76122 0.50680 0.91441 0.91348 0.77036 0.13808 0.07902 0.21112 1.17449 0.81409 0.75985 0.50968 0.85641 0.89521 0.82233 0.06253 0.18673 0.17468 1.17449 0.81405 0.76000 0.50150 0.89214 0.89845 0.78887 0.12290 0.05329 0.23097 0.51669 0.18339 0.52119 0.24015 0.51046 0.24541 0.52307 0.24645 0.51469 0.24563 0.52119 0.24390 0.52113 0.23060 0.52134 0.22441 0.52156 0.23292 0.52162 0.24127 0.0487 0.0942 -0.1845 0.2128 -53.1322 -52.7463 -52.5892 0.7881 0.6218 -0.7292 -0.3097 0.0763 0.2334 0.7881 0.6218 -0.7292 -4.2382 -5.8755 -3.5186 -4.2256 -1.5627 4.0129 2.6378 -0.0159 0.8449 -3.9721 -558.5243 -472.8884 -166.7575 -8.4469 -0.7935 -2.1670 -9.6559 0.5762 1.9619 -176.2996 -127.1611 -102.1159 2.1995 2.7852 -2.9377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s3;s5s6;s5s7;s1;s2;s3;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.549831 0.000000 1.552746 2.139752 0.000000 2.164452 1.633857 1.587901 0.000000 1.529195 2.617287 2.363251 3.442415 0.000000 2.330985 1.542160 2.748732 2.756405 2.459847 0.000000 2.384057 3.513308 1.538030 3.083204 2.463930 3.848349 0.000000 2.322232 2.441531 2.841250 3.523162 1.559474 1.375814 3.391983 0.000000 2.342729 3.641344 2.292791 3.817140 1.576978 3.623401 1.379012 2.730113 0.000000 1.100485 2.276775 2.212826 2.635633 2.257871 3.343058 2.763448 3.337485 2.818736 0.000000 2.322103 1.102892 3.153716 2.328921 3.407991 2.217399 4.507475 3.220055 4.583562 2.688651 0.000000 2.141628 2.295753 1.108873 2.030570 2.440465 2.260337 2.019082 2.332833 2.475182 3.081751 3.392996 0.000000 3.166268 2.377384 2.305606 1.102305 4.265504 3.129387 3.718517 4.045502 4.549766 3.732361 2.988648 2.337103 0.000000 2.590507 2.241957 2.300470 1.104631 4.064143 3.644823 3.594812 4.396373 4.403769 2.599081 2.537462 3.031542 1.812720 0.000000 2.271612 3.351260 3.390135 4.371650 1.106014 3.184634 3.332076 2.206179 2.226016 2.638848 3.898797 3.545123 5.262286 4.855683 0.000000 3.397313 2.327812 3.641831 3.379882 3.505832 1.096403 4.794527 2.182720 4.618922 4.379943 2.724936 2.988538 3.442060 4.284664 4.168652 0.000000 3.425714 4.491656 2.389450 3.778375 3.521172 4.856553 1.093801 4.415397 2.207174 3.658137 5.477181 2.812921 4.257756 4.182116 4.322120 5.742151 0.000000 3.384270 3.488197 3.767920 4.523657 2.337982 2.185009 4.087427 1.096017 3.256655 4.370619 4.208577 3.085509 4.918445 5.450882 2.729243 2.593094 5.018886 0.000000 3.373122 4.691776 3.360000 4.905625 2.352191 4.525068 2.197258 3.435110 1.094981 3.735288 5.604917 3.451978 5.606000 5.472878 2.621293 5.473972 2.648430 3.684883 0.000000 2.7222699 2.1237762 1.4404100 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2746 LenP2D= 10468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.123757372506 -348.168147706164 -0.044390333659 -348.277976740874 -0.109829034709 -348.279654525702 -0.001677784828 -348.280754001066 -0.001099475364 -348.280840589027 -0.000086587961 -348.280857958653 -0.000017369626 -348.280860067690 -0.000002109036 -348.280813015561 0.000047052129 -348.280813101816 -0.000000086255 -348.280813143727 -0.000000041911 -348.280813241585 -0.000000097858 -348.280813247690 -0.000000006105 -348.280813248124 -0.000000000434 -348.280813248190 -0.000000000066 -348.280813248191 -0.000000000001 -348.280813248 16 3.471940471279e+02 -1.687814001780e+03 5.527028332323e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19667932. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91544836e-02 3.70599152e-02 -7.25724778e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001858074 -0.020044202 0.027583920 0.010788785 0.017463911 -0.030701350 0.002732178 0.011665461 -0.029665386 0.035274128 0.030284527 0.026839865 0.001521351 -0.004008332 -0.011748228 0.001746990 0.009437671 0.004841638 -0.034412197 0.014046461 0.012118284 -0.000604178 -0.012329430 0.004826046 -0.021370739 -0.015587032 -0.011798000 -0.006585579 0.005731742 0.006728355 0.010678016 0.001609048 -0.001952382 0.009613876 -0.015280568 -0.008315364 0.002522886 0.008342632 0.005776243 0.005321293 -0.003078245 -0.008550306 -0.005467713 -0.013314419 -0.002423196 0.008095633 -0.002415941 0.006092061 -0.012499982 0.003697387 0.003939518 -0.000941918 -0.009349453 0.004389837 -0.008270905 -0.006871216 0.002018445 0.035274128 0.013791510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -348.314060987997 -348.314145138111 -0.000084150114 -348.314144423037 0.000000715073 -348.314145887856 -0.000001464819 -348.314414263743 -0.000268375886 -348.314414213284 0.000000050459 -348.314414371168 -0.000000157884 -348.314414457784 -0.000000086616 -348.314414466322 -0.000000008538 -348.314414466788 -0.000000000466 -348.314414466860 -0.000000000073 -348.314414466854 0.000000000007 -348.314414467 12 3.464686201056e+02 -1.670522640821e+03 5.444823634951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19666539. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.907923 -9.907767 -9.907585 -9.904884 -9.904023 -9.902333 -9.897582 -9.892672 -9.889840 -0.816292 -0.713386 -0.696579 -0.616659 -0.575573 -0.568384 -0.491993 -0.480789 -0.469251 -0.439465 -0.427337 -0.377411 -0.372052 -0.341302 -0.328548 -0.326692 -0.303718 -0.298897 -0.290316 -0.276040 -0.227052 -0.214251 -0.190606 -0.031433 -0.023307 0.055606 0.088906 0.102627 0.111498 0.120601 0.129495 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1.134013 1.143632 1.239358 1.294619 1.202520 1.213737 1.336690 1.360989 1.259928 1.227906 1.571099 1.342137 1.337351 1.353570 1.096908 1.242102 1.408189 1.212385 1.458880 1.479772 1.493067 1.474101 1.706028 1.400621 1.665169 1.698630 1.802439 1.516438 1.630488 1.977787 1.988185 2.294051 1.985915 2.184974 1.959534 2.659265 1.940153 1.926372 1.785716 1.885026 1.996765 2.755431 2.648039 2.562472 2.965938 2.765823 3.033150 3.007212 3.035799 3.041573 3.193018 3.092439 2.755748 2.721291 2.700244 2.587757 2.652046 2.665736 2.709052 2.776184 2.780547 2.920953 57.407843 57.397995 57.413888 57.406183 57.410730 57.406805 57.368444 57.387530 57.377868 3.464686201056D+02 PT513.700S 2017-07-19T09:33:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.341938 -0.170850 -0.174810 -0.531101 -0.201433 -0.277242 -0.282892 -0.256002 -0.236665 0.299921 0.238658 0.244128 0.230487 0.239683 0.234906 0.248271 0.254248 0.245524 0.237108 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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 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 -9.90792 -9.90777 -9.90759 -9.90488 -9.90402 -9.90233 -9.89758 -9.89267 -9.88984 -0.81629 -0.71339 -0.69658 -0.61666 -0.57557 -0.56838 -0.49199 -0.48079 -0.46925 -0.43946 -0.42734 -0.37741 -0.37205 -0.34130 -0.32855 -0.32669 -0.30372 -0.29890 -0.29032 -0.27604 -0.22705 -0.21425 -0.19061 -0.03143 -0.02331 0.05561 0.08891 0.10263 0.11150 0.12060 0.12950 0.13595 0.14085 0.14923 0.15776 0.17327 0.17762 0.18417 0.20601 0.21826 0.23066 0.24541 0.25170 0.26899 0.28201 0.29040 0.29171 0.30603 0.31319 0.33428 0.34658 0.36091 0.36826 0.37616 0.38049 0.39237 0.41064 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0.26178 -0.13066 0.40971 0.07341 -0.70887 -0.28281 0.50490 -0.21263 0.84305 0.77713 -0.37499 0.07755 0.64184 0.46577 -0.51933 -0.24111 0.11641 -0.84639 0.53984 -0.63975 -0.56754 -0.27922 -0.44264 -1.69221 1.14206 -0.20863 1.19104 -0.75771 0.97639 0.66343 -1.29960 -0.46956 -0.43643 -1.05691 -0.33110 -0.47016 -1.82294 0.93103 -0.04619 -0.72922 -1.71270 0.85186 1.56487 0.24791 0.17887 0.05360 -0.53160 0.25456 -0.81033 -0.33996 0.01408 0.81593 1.46576 0.02143 -0.67814 2.68846 -0.08356 2.19197 -1.21929 1.42307 -0.99743 -1.62118 -0.02843 -0.02897 -0.02339 -0.01248 -0.03804 -0.04433 -0.00923 0.02699 0.01970 1 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.17438 0.81398 0.72815 0.59045 0.85487 0.85599 0.89689 0.07783 0.10539 0.21247 1.17441 0.81413 0.72782 0.60564 0.89164 0.83027 0.86764 0.11775 0.04452 0.12868 1.17430 0.81406 0.71735 0.59650 0.84958 0.87601 0.89030 0.03784 0.14713 0.00874 1.17445 0.81413 0.73186 0.65624 0.80709 0.86024 0.92385 0.14987 0.11980 0.26078 1.17436 0.81413 0.72636 0.62085 0.85009 0.89258 0.87244 0.03856 0.08924 0.12936 1.17452 0.81413 0.75786 0.52236 0.89935 0.84159 0.81613 0.14270 0.08938 0.19936 1.17453 0.81403 0.75961 0.53504 0.88268 0.90040 0.76479 0.14463 0.07673 0.23308 1.17454 0.81412 0.75892 0.53142 0.84780 0.88149 0.81514 0.06918 0.18111 0.18133 1.17453 0.81415 0.75648 0.52110 0.86911 0.89125 0.78911 0.12285 0.05988 0.23774 0.51723 0.19041 0.51627 0.24383 0.51050 0.27831 0.51661 0.25843 0.51361 0.26372 0.51565 0.25560 0.51432 0.24894 0.51287 0.24672 0.51434 0.24904 0.51412 0.25441 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.310389 -0.202496 -0.111792 -0.498297 -0.207964 -0.257359 -0.285517 -0.255050 -0.236203 0.292358 0.239904 0.211182 0.224956 0.222668 0.228754 0.236746 0.240418 0.236618 0.231462 0.00000 1.17206201e-01 -2.85708697e-02 1.95889252e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2979 -0.0726 0.0498 0.3106 -52.2372 -52.4418 -53.6671 1.6672 0.1022 -0.5965 0.5448 0.3403 -0.8851 1.6672 0.1022 -0.5965 -1.9691 -9.6666 -1.1295 -2.9549 -1.4425 5.8132 3.9595 -0.8114 2.2519 -4.2511 -593.7239 -485.0312 -171.3568 -15.1223 -8.8283 -4.8197 -5.4042 0.8512 3.3188 -182.1156 -133.6321 -102.7789 2.8666 2.3492 -5.0395 0 -348.3144145 5.809E-9 3.532E-4 0.4050544,0.2529867,-0.6580412,1.2394967,0.0759996,-0.4434684 C01 [X(C9H10)] 0.1172062 -0.0285709 0.0195889 @ -0.000604219 0.000201819 -0.000227965 0.001152425 -0.000645116 0.000115669 0.000914556 0.000093863 -0.000051186 -0.001173440 0.000051819 0.000125190 0.000555879 -0.000622181 0.000361575 -0.000284401 0.000548154 -0.000152567 0.000220745 0.000652867 -0.000217272 -0.000292893 0.000178179 -0.000170389 -0.000485231 -0.000330931 0.000085671 0.000039052 0.000065435 0.000072387 -0.000100038 0.000214055 -0.000040645 0.000055827 -0.000165375 -0.000135743 0.000212776 0.000107683 0.000116798 0.000191530 0.000113201 0.000066446 -0.000214974 -0.000070340 -0.000064677 0.000060904 -0.000103639 0.000063610 -0.000179562 -0.000123265 0.000044977 0.000054738 -0.000102736 0.000044509 -0.000123673 -0.000063492 -0.000036389 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s3;s5s6;s5s7;s1;s2;s3;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000143583 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s3;s5s6;s5s7;s1;s2;s3;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13638.inp" -scrdir="/scratch/" chk=000143583-Freq.chk nprocshared=8 mem=21GB #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 000143583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001223 0.000359 0.009584 0.003810 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.242366e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 431.2572561550 110 256 110 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s3;s5s6;s5s7;s1;s2;s3;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.549831 0.000000 1.552745 2.139752 0.000000 2.164451 1.633857 1.587901 0.000000 1.529195 2.617286 2.363250 3.442414 0.000000 2.330985 1.542161 2.748733 2.756405 2.459847 0.000000 2.384057 3.513307 1.538030 3.083204 2.463930 3.848349 0.000000 2.322232 2.441530 2.841250 3.523162 1.559473 1.375814 3.391983 0.000000 2.342729 3.641344 2.292791 3.817140 1.576979 3.623402 1.379012 2.730114 0.000000 1.100486 2.276774 2.212826 2.635633 2.257871 3.343059 2.763448 3.337485 2.818737 0.000000 2.322103 1.102892 3.153716 2.328920 3.407990 2.217399 4.507475 3.220055 4.583562 2.688651 0.000000 2.141627 2.295753 1.108873 2.030570 2.440465 2.260338 2.019082 2.332833 2.475182 3.081751 3.392997 0.000000 3.166268 2.377385 2.305606 1.102305 4.265504 3.129387 3.718517 4.045503 4.549766 3.732361 2.988648 2.337104 0.000000 2.590506 2.241957 2.300470 1.104631 4.064143 3.644823 3.594811 4.396372 4.403769 2.599080 2.537461 3.031542 1.812720 0.000000 2.271613 3.351260 3.390135 4.371649 1.106014 3.184635 3.332077 2.206178 2.226017 2.638849 3.898797 3.545123 5.262287 4.855683 0.000000 3.397313 2.327812 3.641831 3.379882 3.505831 1.096402 4.794527 2.182720 4.618922 4.379943 2.724936 2.988538 3.442060 4.284665 4.168651 0.000000 3.425714 4.491656 2.389450 3.778376 3.521172 4.856554 1.093801 4.415397 2.207174 3.658137 5.477182 2.812921 4.257757 4.182116 4.322121 5.742151 0.000000 3.384269 3.488196 3.767919 4.523656 2.337981 2.185008 4.087427 1.096017 3.256655 4.370618 4.208577 3.085508 4.918445 5.450881 2.729243 2.593093 5.018886 0.000000 3.373122 4.691775 3.360000 4.905624 2.352191 4.525068 2.197258 3.435110 1.094981 3.735288 5.604917 3.451977 5.606000 5.472877 2.621293 5.473971 2.648430 3.684883 0.000000 C9H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(7,8)/CRV:1.3,2.3,3.3,4.3/rA:19CCCCCC3C3C3C3HHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s3;s5s6;s5s7;s1;s2;s3;s4;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.7222701 2.1237763 1.4404101 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= 2775 NPrTT= 14080 LenC2= 2746 LenP2D= 10468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -348.178888992691 -348.219270660488 -0.040381667797 -348.311830002465 -0.092559341977 -348.313066034941 -0.001236032476 -348.314255798307 -0.001189763366 -348.314308094467 -0.000052296160 -348.314325684583 -0.000017590117 -348.314325965688 -0.000000281105 -348.314299781553 0.000026184136 -348.314299859805 -0.000000078253 -348.314299831866 0.000000027939 -348.314299879507 -0.000000047641 -348.314299882621 -0.000000003114 -348.314299882689 -0.000000000068 -348.314299882726 -0.000000000037 -348.314299882721 0.000000000005 -348.314299883 16 3.464689437471e+02 -1.670522935787e+03 5.444824360026e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19666943. IVT= 56612 IEndB= 56612 NGot= 2818572288 MDV= 2799877112 LenX= 2799877112 LenY= 2799864571 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19666697. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.16D-15 1.67D-09 XBig12= 1.44D+02 5.40D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.16D-15 1.67D-09 XBig12= 4.22D+01 2.08D+00. 57 vectors produced by pass 2 Test12= 4.16D-15 1.67D-09 XBig12= 1.75D-01 5.70D-02. 57 vectors produced by pass 3 Test12= 4.16D-15 1.67D-09 XBig12= 4.16D-05 7.46D-04. 32 vectors produced by pass 4 Test12= 4.16D-15 1.67D-09 XBig12= 4.14D-09 7.05D-06. 3 vectors produced by pass 5 Test12= 4.16D-15 1.67D-09 XBig12= 1.62D-13 5.19D-08. 1 vectors produced by pass 6 Test12= 4.16D-15 1.67D-09 XBig12= 1.54D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.17D-15 Solved reduced A of dimension 264 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.227 -6.243 90.843 -1.087 0.586 63.675 183.168 -27.448 173.037 -5.317 7.417 111.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT367.500S 2017-07-19T09:34:41.000+02:00 -9.90792 -9.90776 -9.90758 -9.90489 -9.90402 -9.90233 -9.89758 -9.89267 -9.88983 -0.81628 -0.71338 -0.69658 -0.61666 -0.57557 -0.56838 -0.49199 -0.48079 -0.46925 -0.43946 -0.42733 -0.37741 -0.37205 -0.34130 -0.32855 -0.32669 -0.30372 -0.29890 -0.29032 -0.27604 -0.22705 -0.21425 -0.19061 -0.03143 -0.02331 0.05559 0.08891 0.10263 0.11150 0.12059 0.12949 0.13594 0.14085 0.14923 0.15777 0.17327 0.17762 0.18417 0.20601 0.21827 0.23066 0.24541 0.25172 0.26900 0.28201 0.29039 0.29171 0.30604 0.31319 0.33428 0.34656 0.36090 0.36824 0.37617 0.38051 0.39236 0.41066 0.41800 0.42980 0.44610 0.45982 0.46780 0.48971 0.50283 0.50514 0.54539 0.56008 0.58856 0.59529 0.61573 0.63644 0.65681 0.67851 0.75697 0.88248 0.91657 0.94115 0.97861 1.00401 1.02115 1.04046 1.06577 1.12357 1.15560 1.16753 1.18428 1.20925 1.23235 1.26821 1.33274 1.39403 1.43340 22.39912 22.48300 22.57033 22.58415 22.59924 22.63472 22.68874 22.70141 22.71168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C H H H H H H H H H H -0.310243 -0.202454 -0.111674 -0.498243 -0.207888 -0.257389 -0.285561 -0.255113 -0.236211 0.292303 0.239846 0.211114 0.224952 0.222621 0.228761 0.236727 0.240397 0.236606 0.231451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C -0.017940 0.037392 0.099440 -0.050671 0.020873 -0.020662 -0.045164 -0.018508 -0.004760 0.00000 1.07603498e-01 5.49551809e-02 -1.75726896e-02 1.00227349e+02 -6.24313105e+00 9.08431639e+01 -1.08709501e+00 5.85904835e-01 6.36754675e+01 -35.9535 -24.8746 -19.2499 -0.0007 -0.0004 0.0004 241.6106 318.1539 342.8006 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 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 241.6089 318.1518 342.7990 430.2553 453.8581 546.8844 607.5293 655.2607 685.8385 709.6874 772.3182 795.4473 817.7114 863.5893 873.0761 898.8651 907.4222 922.0202 931.0878 949.1258 979.0463 992.5993 1025.1289 1064.8223 1074.5470 1107.6095 1135.1142 1143.4025 1144.6822 1193.5130 1219.5995 1233.2004 1249.3065 1256.2426 1274.3069 1293.1647 1334.6636 1455.8973 1475.8348 1506.3064 1545.3936 2945.2996 3005.6454 3012.6762 3045.5561 3077.1964 3098.4776 3125.9137 3144.9072 3159.7327 3177.2296 2.8562 2.5308 2.7405 3.2256 2.8286 3.1222 3.7820 2.9837 1.8115 1.5748 2.6984 3.6498 2.5093 3.3211 2.2670 2.3389 1.4883 2.3677 1.6617 1.9885 1.5254 2.0866 1.5963 1.3572 1.1162 1.2585 1.4039 1.7470 1.9012 1.3433 1.3506 2.2562 1.5352 1.4423 1.7513 1.4267 1.7793 1.1052 1.0659 5.5576 6.0512 1.0770 1.0855 1.0578 1.0871 1.0912 1.1098 1.0862 1.0869 1.1038 1.1057 0.0982 0.1509 0.1897 0.3518 0.3433 0.5502 0.8224 0.7548 0.5020 0.4673 0.9483 1.3606 0.9886 1.4593 1.0182 1.1134 0.7220 1.1859 0.8488 1.0554 0.8615 1.2112 0.9884 0.9067 0.7594 0.9096 1.0658 1.3457 1.4678 1.1274 1.1836 2.0216 1.4118 1.3410 1.6756 1.4057 1.8674 1.3802 1.3678 7.4296 8.5147 5.5048 5.7777 5.6566 5.9411 6.0879 6.2775 6.2532 6.3338 6.4931 6.5766 1.3387 4.5889 1.2552 3.5096 3.2879 7.4542 1.6937 15.8602 41.0882 41.1404 5.2003 8.5519 6.1189 6.9249 9.8496 11.6251 2.8698 1.4343 0.7534 1.4792 9.6128 9.4959 0.8765 1.5310 3.8778 5.1492 2.3713 11.1395 10.0706 3.1855 1.1623 2.9902 5.3326 1.5395 4.4681 1.5816 2.2791 0.8700 10.5365 6.9198 3.1795 4.2368 47.1237 57.8107 44.8261 29.5594 42.0223 6.4900 4.0369 42.3757 39.3206 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 -0.02 0.04 0.01 0.01 -0.06 0.04 -0.03 0.04 0.03 -0.07 0.12 0.02 -0.02 0.15 -0.15 -0.06 -0.16 0.05 0.10 -0.15 -0.11 0.01 0.08 0.06 0.08 -0.05 0.13 -0.05 0.04 0.06 0.14 -0.13 0.15 -0.06 0.04 0.05 -0.21 0.18 -0.02 0.05 0.24 0.02 -0.10 0.21 -0.26 -0.12 -0.34 0.07 0.23 -0.41 -0.19 0.00 0.10 0.10 0.15 -0.22 0.01 0.02 -0.12 0.01 0.00 -0.11 0.00 -0.04 -0.06 -0.06 -0.12 0.11 0.00 0.01 -0.05 0.01 0.10 -0.01 0.00 -0.08 0.07 0.05 0.17 0.13 0.00 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