Gaussian 09 GINC-KIMIK2073 CBGUSER 000034672 EM64L-G09RevD.01 10-May-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 120.107 0 1 AuxInfo=1/0/N:3,10,9,5,1,6,7,4,8,2/CRV:2.3,6.3,7.3,8.3,9.3,10.3/rA:26CC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s6;s7;s8;s8;s1;s1;s3;s3;s3;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2648.inp" -scrdir="/scratch/" chk=000034672.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034672 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 2 3 11 12 4 5 13 14 15 6 16 17 18 19 7 20 8 21 9 10 22 23 24 25 26 1.5129 1.5218 1.0973 1.0963 1.3481 1.5077 1.0947 1.095 1.0952 1.4495 1.0892 1.0963 1.0947 1.0935 1.3436 1.084 1.4583 1.09 1.5038 1.3437 1.0954 1.0958 1.0954 1.0854 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 1 1 4 1 1 1 13 13 14 2 2 6 2 2 2 17 17 18 4 4 7 6 6 8 7 7 9 8 8 8 22 22 23 8 8 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 11 12 11 12 12 4 5 5 13 14 15 14 15 15 6 16 16 17 18 19 18 19 19 7 20 20 8 21 21 9 10 10 22 23 24 23 24 24 25 26 26 112.2131 109.2754 110.3002 108.5947 110.3049 105.9373 125.1447 114.8807 119.9661 110.1475 111.2436 111.2603 107.9611 107.9592 108.1422 126.8438 117.3914 115.7644 110.4473 110.3479 113.2834 107.6336 105.3683 109.5086 122.6575 117.9076 119.4252 126.2374 118.3496 115.4128 119.5388 120.084 120.3772 110.7745 111.9836 110.7756 107.1328 108.8811 107.1302 121.2973 121.9945 116.7082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 11 12 12 2 2 2 11 11 11 12 12 12 1 1 5 5 1 1 1 4 4 4 2 2 16 16 4 4 20 20 6 6 21 21 7 7 7 10 10 10 7 7 9 9 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 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 4 5 4 5 4 5 13 14 15 13 14 15 13 14 15 6 16 6 16 17 18 19 17 18 19 7 20 7 20 8 21 8 21 9 10 9 10 22 23 24 22 23 24 25 26 25 26 -89.9975 91.0696 30.513 -148.4198 146.5863 -32.3465 179.2623 -61.0649 59.5812 58.3586 178.0314 -61.3226 -57.3242 62.3486 -177.0053 -178.8803 0.8577 0.0022 179.7402 -25.6981 93.1891 -143.6261 155.3091 -85.8037 37.3812 -179.9992 1.1409 0.2592 -178.6007 -179.6582 0.5287 -0.815 179.372 0.0166 179.9977 179.8345 -0.1844 60.5584 -179.9089 -60.3788 -119.4226 0.1101 119.6402 -179.9932 0.0116 -0.0123 179.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3987 LenP2D= 13643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00217 0.00336 0.00696 0.01315 0.01377 0.01420 0.01642 0.02097 0.02150 0.02320 0.02828 0.02841 0.02914 0.03042 0.04349 0.05489 0.05563 0.05650 0.06777 0.07105 0.07171 0.07220 0.09429 0.12861 0.14785 0.15751 0.15887 0.15996 0.16000 0.16000 0.16002 0.16010 0.16013 0.16038 0.16045 0.16125 0.16280 0.16488 0.21321 0.22013 0.22077 0.22857 0.24923 0.24932 0.25577 0.26604 0.30181 0.31837 0.32460 0.32952 0.33901 0.34035 0.34157 0.34174 0.34201 0.34223 0.34293 0.34299 0.34379 0.34619 0.34835 0.34959 0.35266 0.35327 0.35760 0.36841 0.38826 0.39653 0.56284 0.57299 0.58819 RFO step: Lambda=-9.11778716D-09. 1 2 3 0.00296996 0.00000564 0.00000000 0.00000464 0.00000009 0.00000009 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 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 2.87834 2.93553 2.09087 2.09964 2.60188 2.86796 2.08893 2.08812 2.08820 2.75075 2.08157 2.09379 2.09343 2.08193 2.60284 2.07448 2.77282 2.08069 2.87458 2.59161 2.09147 2.08392 2.09157 2.07004 2.07286 1.98521 1.91175 1.90796 1.90262 1.88921 1.86308 2.09752 2.02104 2.16461 1.92923 1.94830 1.93316 1.87809 1.88761 1.88525 2.22378 2.04590 2.01350 1.93926 1.92826 1.97267 1.85964 1.87640 1.88289 2.15439 2.05768 2.07110 2.19588 2.06471 2.02259 2.07753 2.09608 2.10957 1.94006 1.93821 1.94025 1.88594 1.87117 1.88557 2.12663 2.11855 2.03801 -2.04293 1.09334 0.09084 -3.05607 2.12656 -1.02035 3.11459 -1.07879 1.02272 0.97578 3.06558 -1.11609 -1.04446 1.04534 -3.13633 3.13050 -0.00842 -0.00532 3.13895 -1.21628 0.84398 2.95566 1.91977 -2.30316 -0.19149 -3.13782 -0.00083 0.00114 3.13813 3.14081 -0.00023 0.00385 -3.13718 0.00192 -3.13989 -3.14022 0.00116 1.03628 3.13655 -1.04670 -2.10509 -0.00482 2.09511 -3.14098 0.00039 0.00040 -3.14142 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00002 0.00000 0.00005 -0.00010 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00007 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00031 -0.00017 -0.00002 0.00001 -0.00011 -0.00003 -0.00018 0.00020 -0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00011 0.00002 -0.00004 0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00352 -0.00326 -0.00342 -0.00316 -0.00357 -0.00331 -0.00076 -0.00081 -0.00067 -0.00076 -0.00081 -0.00067 -0.00067 -0.00071 -0.00058 0.00003 0.00053 -0.00025 0.00024 -0.00126 -0.00123 -0.00131 -0.00099 -0.00096 -0.00104 0.00080 0.00069 0.00032 0.00021 -0.00006 0.00004 0.00004 0.00015 0.00011 0.00003 0.00000 -0.00007 0.00040 0.00042 0.00044 0.00048 0.00050 0.00052 0.00004 -0.00004 -0.00004 -0.00012 -0.00004 -0.00010 0.00001 0.00004 -0.00004 0.00004 0.00002 0.00000 0.00004 0.00001 0.00003 0.00008 0.00002 -0.00004 0.00001 0.00003 0.00004 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00007 0.00001 -0.00009 0.00010 0.00005 0.00001 0.00008 -0.00011 0.00003 -0.00002 0.00006 0.00007 -0.00004 -0.00004 -0.00003 -0.00001 0.00006 -0.00005 -0.00008 0.00008 0.00003 -0.00009 -0.00008 0.00013 -0.00007 0.00005 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00100 -0.00115 -0.00091 -0.00106 -0.00095 -0.00110 -0.00128 -0.00131 -0.00127 -0.00133 -0.00135 -0.00131 -0.00141 -0.00144 -0.00139 0.00028 -0.00016 0.00044 0.00000 -0.00214 -0.00226 -0.00201 -0.00230 -0.00241 -0.00216 -0.00033 -0.00009 0.00011 0.00035 0.00010 -0.00007 -0.00015 -0.00032 -0.00027 -0.00026 -0.00010 -0.00009 0.00043 0.00039 0.00039 0.00042 0.00039 0.00039 -0.00010 -0.00004 -0.00009 -0.00003 0.00005 -0.00007 -0.00001 0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00024 -0.00015 -0.00011 0.00010 -0.00006 -0.00003 -0.00011 0.00009 0.00002 -0.00008 0.00007 0.00006 -0.00004 -0.00008 0.00007 0.00001 0.00002 -0.00003 -0.00004 0.00005 -0.00001 -0.00007 -0.00004 0.00011 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00452 -0.00441 -0.00434 -0.00423 -0.00452 -0.00441 -0.00205 -0.00212 -0.00194 -0.00209 -0.00216 -0.00198 -0.00208 -0.00215 -0.00197 0.00031 0.00036 0.00019 0.00024 -0.00341 -0.00349 -0.00332 -0.00329 -0.00338 -0.00320 0.00047 0.00061 0.00042 0.00056 0.00004 -0.00003 -0.00010 -0.00017 -0.00017 -0.00024 -0.00010 -0.00017 0.00083 0.00081 0.00084 0.00090 0.00088 0.00091 -0.00006 -0.00008 -0.00013 -0.00015 2.87838 2.93546 2.09086 2.09968 2.60188 2.86791 2.08892 2.08811 2.08822 2.75075 2.08156 2.09380 2.09344 2.08189 2.60283 2.07448 2.77282 2.08069 2.87457 2.59160 2.09148 2.08392 2.09156 2.07003 2.07286 1.98545 1.91160 1.90784 1.90272 1.88915 1.86305 2.09741 2.02113 2.16463 1.92915 1.94836 1.93322 1.87805 1.88754 1.88533 2.22379 2.04592 2.01347 1.93922 1.92830 1.97266 1.85957 1.87636 1.88300 2.15438 2.05771 2.07109 2.19588 2.06470 2.02260 2.07753 2.09608 2.10958 1.94003 1.93821 1.94027 1.88594 1.87117 1.88557 2.12663 2.11854 2.03802 -2.04746 1.08892 0.08650 -3.06030 2.12204 -1.02477 3.11254 -1.08091 1.02079 0.97369 3.06342 -1.11807 -1.04654 1.04319 -3.13830 3.13081 -0.00806 -0.00512 3.13919 -1.21968 0.84049 2.95234 1.91647 -2.30653 -0.19469 -3.13735 -0.00022 0.00157 3.13869 3.14085 -0.00026 0.00375 -3.13735 0.00175 -3.14013 -3.14032 0.00099 1.03712 3.13737 -1.04587 -2.10419 -0.00394 2.09601 -3.14104 0.00031 0.00026 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.012362 0.002970 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.371079e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 2 3 11 12 4 5 13 14 15 6 16 17 18 19 7 20 8 21 9 10 22 23 24 25 26 1.5231 1.5534 1.1064 1.1111 1.3769 1.5177 1.1054 1.105 1.105 1.4556 1.1015 1.108 1.1078 1.1017 1.3774 1.0978 1.4673 1.1011 1.5212 1.3714 1.1068 1.1028 1.1068 1.0954 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 11 1 1 4 1 1 1 13 13 14 2 2 6 2 2 2 17 17 18 4 4 7 6 6 8 7 7 9 8 8 8 22 22 23 8 8 25 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 3 11 12 11 12 12 4 5 5 13 14 15 14 15 15 6 16 16 17 18 19 18 19 19 7 20 20 8 21 21 9 10 10 22 23 24 23 24 24 25 26 26 113.7444 109.5354 109.3179 109.0119 108.2436 106.7464 120.1791 115.7972 124.0229 110.5368 111.6292 110.7618 107.6066 108.1522 108.0171 127.4133 117.2213 115.3652 111.1114 110.481 113.0256 106.5496 107.5098 107.8817 123.4377 117.8965 118.6653 125.8147 118.2994 115.8858 119.0339 120.0965 120.8696 111.1574 111.051 111.1681 108.0562 107.2102 108.0351 121.8466 121.384 116.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 3 11 11 12 12 2 2 2 11 11 11 12 12 12 1 1 5 5 1 1 1 4 4 4 2 2 16 16 4 4 20 20 6 6 21 21 7 7 7 10 10 10 7 7 9 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 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 4 5 4 5 4 5 13 14 15 13 14 15 13 14 15 6 16 6 16 17 18 19 17 18 19 7 20 7 20 8 21 8 21 9 10 9 10 22 23 24 22 23 24 25 26 25 -117.0515 62.6436 5.2048 -175.1001 121.843 -58.4619 178.4528 -61.8103 58.5978 55.908 175.6449 -63.947 -59.8432 59.8936 -179.6983 179.3642 -0.4825 -0.3046 179.8487 -69.6876 48.3567 169.3466 109.9945 -131.9613 -10.9714 -179.7837 -0.0475 0.0655 179.8016 179.9551 -0.013 0.2209 -179.7473 0.1099 -179.9024 -179.9213 0.0664 59.3746 179.7112 -59.9717 -120.613 -0.2764 120.0407 -179.9647 0.0222 0.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:3,10,9,5,1,6,7,4,8,2/CRV:2.3,6.3,7.3,8.3,9.3,10.3/rA:26CC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s6;s7;s8;s8;s1;s1;s3;s3;s3;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512857 0.000000 1.521844 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6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.17423 0.81420 0.72494 0.66131 0.88227 0.92144 0.88817 0.13624 0.20045 0.13389 1.17444 0.81398 0.75538 0.37554 0.92249 0.88339 0.75017 -0.08561 -0.16157 0.18158 1.17423 0.81436 0.72933 0.66132 0.91713 0.91990 0.88220 0.20881 0.22106 0.14476 1.17434 0.81397 0.75082 0.50961 0.91976 0.92327 0.79701 0.03128 0.18175 0.25892 1.17417 0.81426 0.72545 0.72500 0.93386 0.88743 0.92517 0.24819 0.16318 0.23909 1.17436 0.81394 0.75981 0.48399 0.93135 0.94003 0.76115 0.00080 0.07871 0.24793 1.17437 0.81391 0.75487 0.54625 0.92534 0.92910 0.77277 0.05046 0.14419 0.24514 1.17443 0.81402 0.76678 0.29806 0.92662 0.90468 0.75054 -0.10488 -0.23899 0.18008 1.17417 0.81427 0.72520 0.72822 0.93409 0.88628 0.92719 0.25921 0.16273 0.21723 1.17438 0.81416 0.75091 0.62332 0.93906 0.93160 0.76693 0.21593 0.23743 0.30091 0.51782 0.26344 0.51796 0.26670 0.51561 0.26490 0.51522 0.26892 0.51421 0.25760 0.52135 0.24830 0.51478 0.25857 0.51137 0.25035 0.51564 0.25529 0.52446 0.23212 0.52048 0.25428 0.51237 0.25902 0.51386 0.25827 0.51245 0.25912 0.51865 0.26213 0.51864 0.25652 1.0734 -0.6581 -0.0119 1.2591 -58.7377 -58.9206 -66.7494 1.0590 1.0598 1.2520 2.7315 2.5486 -5.2801 1.0590 1.0598 1.2520 -5.2572 11.2366 3.2789 -5.5530 -4.1524 1.1580 2.6464 -1.8479 3.9018 -1.1900 -2965.0955 -457.1249 -156.6816 7.4758 32.3197 -22.1902 -2.1881 9.6672 -2.4391 -575.9064 -573.6369 -99.8523 9.3046 0.1978 0.3177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:3,10,9,5,1,6,7,4,8,2/CRV:2.3,6.3,7.3,8.3,9.3,10.3/rA:26CC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s6;s7;s8;s8;s1;s1;s3;s3;s3;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523149 0.000000 1.553416 2.576534 0.000000 2.514798 1.376854 3.612204 0.000000 2.575898 1.517660 3.161390 2.556829 0.000000 3.908608 2.539671 4.900210 1.455632 3.112074 0.000000 5.002023 3.786862 6.008821 2.495106 4.488794 1.377363 0.000000 6.387438 5.070753 7.346908 3.874519 5.502722 2.532866 1.467314 0.000000 6.869322 5.404345 7.745538 4.474305 5.410430 3.019090 2.575550 1.521160 0.000000 7.449765 6.241013 8.421916 4.952482 6.811352 3.751463 2.460078 1.371422 2.517037 0.000000 1.106441 2.161312 2.181086 2.591461 3.509200 4.044605 4.897529 6.350518 7.063246 7.260604 0.000000 1.111080 2.161983 2.174455 3.240997 2.824208 4.554586 5.683967 7.031750 7.431977 8.119503 1.779648 0.000000 2.199963 3.525104 1.105414 4.498572 4.169529 5.862530 6.904674 8.289339 8.772244 9.305268 2.499895 2.515403 0.000000 2.213482 2.876019 1.104987 4.102154 2.888992 5.231692 6.461788 7.702885 7.892202 8.874239 3.111267 2.531915 1.783782 0.000000 2.202537 2.838283 1.105026 3.571364 3.519545 4.747156 5.737700 7.038551 7.493219 8.050975 2.555019 3.101526 1.790008 1.788131 0.000000 2.667825 2.120512 3.784151 1.101520 3.529610 2.169325 2.690892 4.158087 5.062581 4.999019 2.267330 3.445707 4.483353 4.517693 3.669752 0.000000 2.935841 2.177671 2.944394 3.224569 1.107986 3.760192 5.102928 6.068462 5.905263 7.374799 3.928306 3.319241 3.983287 2.415594 3.149760 4.135750 0.000000 2.767946 2.169572 3.400819 3.334968 1.107798 3.979303 5.335603 6.344198 6.209922 7.647343 3.770509 2.563582 4.238195 2.987552 4.044281 4.207811 1.775979 0.000000 3.530057 2.196601 4.208384 2.729702 1.101712 2.730347 4.060858 4.844190 4.528559 6.198899 4.337613 3.783469 5.241569 3.947801 4.435369 3.817514 1.782115 1.786193 0.000000 4.317297 2.808485 5.193541 2.195277 2.799061 1.097768 2.133738 2.771861 2.655045 4.128154 4.696261 4.857807 6.230568 5.297503 5.098214 3.134071 3.396788 3.660779 2.078203 0.000000 5.045189 4.089202 6.076075 2.712557 5.081810 2.132459 1.101054 2.185405 3.549809 2.642996 4.699279 5.766218 6.854264 6.695966 5.765190 2.439416 5.696859 5.892809 4.844589 3.101681 0.000000 6.646206 5.163016 7.629617 4.382418 5.018623 2.999989 2.879840 2.180400 1.106760 3.251969 6.922651 7.057842 8.650179 7.706733 7.534226 5.080245 5.640553 5.668195 4.059111 2.449109 3.898804 0.000000 7.970253 6.507084 8.835436 5.559312 6.475364 4.104069 3.501348 2.176030 1.102762 2.625108 8.143289 8.527692 9.864507 8.970975 8.553226 6.094691 6.940810 7.253558 5.554913 3.748100 4.355871 1.788179 0.000000 6.648694 5.169027 7.329900 4.389334 5.025155 3.006684 2.884163 2.180574 1.106812 3.248904 6.947908 7.281491 8.394690 7.388676 7.001831 5.086867 5.331121 5.911406 4.151017 2.453393 3.902535 1.781807 1.787982 0.000000 8.472880 7.208988 9.424315 5.962044 7.654075 4.680982 3.471370 2.160112 2.755558 1.095417 8.327981 9.124816 10.335607 9.823299 9.041239 6.073159 8.191491 8.481752 6.947756 4.889828 3.737674 3.529096 2.397321 3.523967 0.000000 7.446758 6.400676 8.436175 5.042732 7.187876 4.076190 2.699088 2.156580 3.527398 1.096911 7.097688 8.144116 9.232655 9.011688 8.038689 4.846337 7.768503 8.016078 6.714696 4.689188 2.409473 4.191576 3.721147 4.189167 1.866957 0.000000 3.4665648 0.4417113 0.4060007 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3970 LenP2D= 13533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.49D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.777954675493 -389.883402988940 -0.105448313447 -390.055994408142 -0.172591419201 -390.052756726906 0.003237681236 -390.057320414107 -0.004563687201 -390.057534591085 -0.000214176978 -390.057537319165 -0.000002728080 -390.057621924790 -0.000084605625 -390.057621693787 0.000000231003 -390.057622062719 -0.000000368931 -390.057622077369 -0.000000014650 -390.057622083616 -0.000000006247 -390.057622084032 -0.000000000415 -390.057622084079 -0.000000000047 -390.057622084080 -0.000000000001 -390.057622084 15 3.884403645838e+02 -1.872488545516e+03 6.097957183095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.22295781e-01 -2.58923017e-01 -4.67747767e-03 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012743621 0.007375723 0.008809586 0.013548133 -0.022201894 -0.000026772 0.006369416 0.001545543 -0.006146589 -0.010474653 0.015630935 0.001344642 0.007102800 -0.002544668 -0.007176867 0.023317454 -0.009642097 0.000013568 -0.022460417 0.013030541 0.000068236 0.012991415 -0.009977241 -0.000457960 -0.002068939 -0.003129735 -0.000618434 -0.017854183 0.013655260 0.000866012 -0.000396879 0.006190375 0.004223281 0.003697151 -0.005849134 0.001754529 0.007285975 0.002955322 -0.000261580 0.000844917 -0.004527862 -0.005481321 -0.003736191 0.003346439 -0.002661330 -0.001267933 0.008759922 0.002249485 0.006779413 -0.002595929 -0.000160529 -0.001641409 -0.006297523 0.005660154 -0.007058935 -0.002403661 -0.001190963 -0.000644751 -0.008691509 -0.001585359 0.000356820 0.007320463 0.001273533 0.004298710 -0.005331899 0.003717324 -0.005155154 0.000895932 -0.000231387 0.004955964 -0.003960881 -0.004561670 -0.007014796 -0.000905852 -0.000702109 0.000969692 0.007353429 0.001282519 0.023317454 0.007617663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.065743097061 -390.065760855377 -0.000017758316 -390.065760844175 0.000000011202 -390.065760864809 -0.000000020635 -390.065760868426 -0.000000003617 -390.065760869235 -0.000000000809 -390.065760869297 -0.000000000063 -390.065760869306 -0.000000000008 -390.065760869 8 3.878357041919e+02 -1.858045948278e+03 6.029208014359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -9.911402 -9.909539 -9.898342 -9.896603 -9.895649 -9.893023 -9.890034 -9.886665 -9.885058 -9.883492 -0.747356 -0.731364 -0.685267 -0.652870 -0.616862 -0.612200 -0.567247 -0.519552 -0.472699 -0.458122 -0.422248 -0.411696 -0.394041 -0.386607 -0.366389 -0.365063 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126 127 128 129 130 131 132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.17429 0.81422 0.72406 0.66861 0.87532 0.91138 0.87813 0.12138 0.19936 0.14131 1.17448 0.81403 0.75640 0.39359 0.91401 0.87203 0.74727 -0.08779 -0.17861 0.16855 1.17427 0.81440 0.72585 0.68300 0.89654 0.92057 0.87997 0.19534 0.23282 0.16608 1.17440 0.81399 0.75158 0.53569 0.91135 0.90951 0.79009 0.04343 0.17344 0.26466 1.17419 0.81430 0.72267 0.73616 0.93155 0.88095 0.91776 0.25559 0.16590 0.22495 1.17441 0.81399 0.75830 0.50419 0.92070 0.92016 0.76256 0.01103 0.09368 0.24103 1.17442 0.81397 0.75434 0.55995 0.91313 0.91329 0.77322 0.04561 0.14449 0.24899 1.17448 0.81407 0.76559 0.33228 0.91715 0.88829 0.75027 -0.10677 -0.21914 0.16868 1.17420 0.81429 0.72336 0.74114 0.93039 0.87826 0.91852 0.26149 0.16583 0.21531 1.17442 0.81421 0.75052 0.63311 0.92901 0.91530 0.76752 0.20709 0.23481 0.30565 0.51510 0.26862 0.51087 0.28696 0.51103 0.27051 0.51254 0.26897 0.51019 0.26359 0.51566 0.26523 0.50715 0.25915 0.50788 0.26948 0.51332 0.25813 0.51869 0.25509 0.51509 0.26614 0.50811 0.26536 0.51096 0.26367 0.50803 0.26535 0.51374 0.27023 0.51349 0.26784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.508050 0.426028 -0.688841 -0.368141 -0.824004 -0.200062 -0.341406 0.515102 -0.822810 -0.731645 0.216272 0.202167 0.218463 0.218489 0.226219 0.219104 0.233703 0.222642 0.228556 0.226220 0.218768 0.226534 0.225370 0.226619 0.216035 0.218669 0.00000 4.68252702e-01 -2.59309718e-01 -7.01776660e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1902 -0.6591 -0.1784 1.3721 -58.8379 -59.0950 -67.0456 0.8110 0.9689 2.0850 2.8216 2.5645 -5.3861 0.8110 0.9689 2.0850 -3.2726 9.1700 -0.6123 -3.7871 -4.4490 0.3557 5.2091 -1.0436 4.3278 -2.7296 -3149.3021 -434.7258 -160.4157 22.1622 49.2893 -6.7625 -22.0900 20.7410 -26.1658 -598.8025 -603.9696 -99.1787 4.2507 0.8627 4.2574 0 -390.0657609 9.317E-9 6.309E-6 2.0978142,1.9066331,-4.0044473,0.602932,0.7203172,1.5501421 C01 [X(C10H16)] 0.4682527 -0.2593097 -0.0701777 @ 0.000008058 0.000012382 -0.000001065 -0.000004308 0.000008825 0.000005698 -0.000007063 -0.000009872 0.000014849 0.000007416 0.000007561 0.000008177 -0.000020068 -0.000008970 0.000000384 0.000000509 -0.000003096 -0.000004969 0.000002003 -0.000001617 -0.000007154 -0.000002970 -0.000001992 -0.000004143 0.000004747 0.000000067 -0.000007023 0.000002030 -0.000007166 0.000005183 -0.000000465 -0.000000277 0.000002700 -0.000006477 -0.000007326 0.000003134 -0.000002782 0.000010607 0.000002752 0.000011120 0.000009933 0.000005319 -0.000004832 0.000004464 -0.000001666 -0.000004071 -0.000001228 0.000005428 0.000003134 0.000001312 -0.000008942 0.000009304 0.000002084 -0.000005101 0.000012098 0.000005646 -0.000013139 -0.000003099 -0.000003454 0.000002235 -0.000002672 -0.000002181 0.000006549 -0.000001932 -0.000004792 -0.000003292 -0.000000731 -0.000002526 -0.000007617 0.000004168 0.000001150 -0.000002511 -0.000001170 -0.000004637 -0.000002184 -0.000001946 -0.000004899 0.000006399 120.107 AuxInfo=1/0/N:3,10,9,5,1,6,7,4,8,2/CRV:2.3,6.3,7.3,8.3,9.3,10.3/rA:26CC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s6;s7;s8;s8;s1;s1;s3;s3;s3;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000034672 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:3,10,9,5,1,6,7,4,8,2/CRV:2.3,6.3,7.3,8.3,9.3,10.3/rA:26CC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s6;s7;s8;s8;s1;s1;s3;s3;s3;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8742.inp" -scrdir="/scratch/" chk=000034672-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034672 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000125 0.000041 0.045381 0.010686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.188375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.2236940349 132 304 132 38 38 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:3,10,9,5,1,6,7,4,8,2/CRV:2.3,6.3,7.3,8.3,9.3,10.3/rA:26CC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s6;s7;s8;s8;s1;s1;s3;s3;s3;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523150 0.000000 1.553415 2.576533 0.000000 2.514799 1.376854 3.612204 0.000000 2.575899 1.517660 3.161390 2.556829 0.000000 3.908609 2.539671 4.900209 1.455632 3.112074 0.000000 5.002023 3.786862 6.008820 2.495106 4.488793 1.377363 0.000000 6.387439 5.070753 7.346908 3.874519 5.502722 2.532866 1.467314 0.000000 6.869322 5.404345 7.745537 4.474304 5.410429 3.019090 2.575549 1.521160 0.000000 7.449765 6.241013 8.421915 4.952481 6.811351 3.751462 2.460078 1.371421 2.517037 0.000000 1.106441 2.161312 2.181085 2.591461 3.509200 4.044604 4.897528 6.350518 7.063245 7.260603 0.000000 1.111080 2.161983 2.174454 3.240997 2.824208 4.554586 5.683967 7.031750 7.431977 8.119502 1.779648 0.000000 2.199962 3.525104 1.105415 4.498572 4.169529 5.862530 6.904674 8.289339 8.772244 9.305268 2.499895 2.515403 0.000000 2.213481 2.876019 1.104987 4.102154 2.888992 5.231692 6.461787 7.702886 7.892202 8.874238 3.111267 2.531915 1.783782 0.000000 2.202536 2.838282 1.105025 3.571365 3.519545 4.747156 5.737700 7.038552 7.493220 8.050975 2.555019 3.101525 1.790007 1.788130 0.000000 2.667826 2.120513 3.784151 1.101520 3.529611 2.169325 2.690892 4.158087 5.062581 4.999018 2.267330 3.445708 4.483354 4.517693 3.669753 0.000000 2.935842 2.177672 2.944394 3.224570 1.107986 3.760192 5.102929 6.068463 5.905264 7.374799 3.928307 3.319241 3.983287 2.415594 3.149760 4.135751 0.000000 2.767947 2.169572 3.400818 3.334968 1.107798 3.979303 5.335603 6.344199 6.209922 7.647342 3.770509 2.563582 4.238195 2.987552 4.044281 4.207812 1.775979 0.000000 3.530058 2.196601 4.208384 2.729702 1.101712 2.730347 4.060858 4.844190 4.528559 6.198898 4.337612 3.783469 5.241569 3.947801 4.435369 3.817515 1.782116 1.786193 0.000000 4.317297 2.808485 5.193541 2.195277 2.799061 1.097768 2.133737 2.771861 2.655045 4.128154 4.696260 4.857807 6.230568 5.297503 5.098214 3.134071 3.396788 3.660780 2.078203 0.000000 5.045189 4.089203 6.076075 2.712557 5.081810 2.132459 1.101055 2.185406 3.549809 2.642996 4.699279 5.766218 6.854264 6.695966 5.765191 2.439415 5.696860 5.892809 4.844589 3.101681 0.000000 6.646206 5.163015 7.629616 4.382418 5.018623 2.999988 2.879840 2.180400 1.106759 3.251968 6.922650 7.057841 8.650179 7.706733 7.534226 5.080244 5.640553 5.668195 4.059110 2.449109 3.898804 0.000000 7.970253 6.507084 8.835435 5.559311 6.475364 4.104068 3.501347 2.176030 1.102761 2.625107 8.143288 8.527692 9.864506 8.970975 8.553225 6.094690 6.940810 7.253558 5.554913 3.748100 4.355871 1.788179 0.000000 6.648694 5.169027 7.329899 4.389334 5.025155 3.006684 2.884163 2.180575 1.106813 3.248904 6.947908 7.281491 8.394689 7.388675 7.001831 5.086867 5.331121 5.911405 4.151016 2.453392 3.902536 1.781807 1.787983 0.000000 8.472880 7.208988 9.424315 5.962044 7.654075 4.680982 3.471370 2.160112 2.755559 1.095417 8.327981 9.124816 10.335607 9.823299 9.041240 6.073159 8.191492 8.481752 6.947756 4.889828 3.737675 3.529096 2.397321 3.523969 0.000000 7.446759 6.400677 8.436175 5.042733 7.187876 4.076190 2.699089 2.156580 3.527398 1.096912 7.097688 8.144117 9.232656 9.011688 8.038690 4.846337 7.768504 8.016079 6.714697 4.689188 2.409473 4.191577 3.721147 4.189168 1.866957 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:3,10,9,5,1,6,7,4,8,2/CRV:2.3,6.3,7.3,8.3,9.3,10.3/rA:26CC3CC3CC3C3C3CC3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s6;s7;s8;s8;s1;s1;s3;s3;s3;s4;s5;s5;s5;s6;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4665651 0.4417113 0.4060007 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= 4278 NPrTT= 21168 LenC2= 3970 LenP2D= 13533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.49D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.806971321903 -389.902434936585 -0.095463614682 -390.060512563760 -0.158077627174 -390.049907606630 0.010604957129 -390.065014111461 -0.015106504831 -390.065682743450 -0.000668631989 -390.065685334170 -0.000002590720 -390.065688461039 -0.000003126869 -390.065737053320 -0.000048592282 -390.065737127271 -0.000000073950 -390.065737185469 -0.000000058198 -390.065737256320 -0.000000070850 -390.065737263331 -0.000000007011 -390.065737264256 -0.000000000926 -390.065737264279 -0.000000000022 -390.065737264301 -0.000000000022 -390.065737264 16 3.878358356559e+02 -1.858046158743e+03 6.029208917875e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714884. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.41D-15 1.23D-09 XBig12= 9.51D+02 2.97D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.41D-15 1.23D-09 XBig12= 2.18D+02 1.87D+00. 78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 1.06D+00 1.23D-01. 78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 1.40D-04 1.67D-03. 30 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 8.69D-09 8.47D-06. 2 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 2.31D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 6.31D-15 Solved reduced A of dimension 344 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.057 26.939 104.856 -5.305 0.908 67.045 498.606 111.170 190.983 -19.274 -1.105 103.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.300S 2017-05-10T00:44:39.000+02:00 -9.91140 -9.90953 -9.89834 -9.89660 -9.89563 -9.89302 -9.89002 -9.88666 -9.88506 -9.88349 -0.74735 -0.73136 -0.68527 -0.65287 -0.61686 -0.61220 -0.56725 -0.51955 -0.47270 -0.45812 -0.42224 -0.41170 -0.39404 -0.38661 -0.36639 -0.36506 -0.35626 -0.34284 -0.33076 -0.32372 -0.31990 -0.31078 -0.30031 -0.29133 -0.28066 -0.27940 -0.23229 -0.17146 -0.06673 0.01038 0.05340 0.08176 0.09352 0.10374 0.11089 0.11724 0.12572 0.13801 0.13903 0.14322 0.15196 0.16202 0.16817 0.17368 0.17827 0.18445 0.19627 0.19775 0.20624 0.21719 0.22191 0.24346 0.25138 0.25870 0.26176 0.26970 0.27466 0.28832 0.29413 0.31636 0.32492 0.32642 0.34470 0.35171 0.36238 0.37430 0.37642 0.39338 0.40032 0.40366 0.42197 0.42740 0.43777 0.44714 0.46508 0.49938 0.50254 0.51210 0.53182 0.54420 0.54702 0.60539 0.62055 0.66324 0.67462 0.70586 0.82092 0.87711 0.89141 0.90875 0.91580 0.94291 0.95208 0.98665 1.02651 1.05042 1.05916 1.06904 1.08076 1.09592 1.10298 1.11521 1.14011 1.15779 1.20106 1.20398 1.24393 1.27615 1.34064 1.35939 1.40461 1.41789 22.34837 22.46535 22.53958 22.58914 22.62511 22.63315 22.66479 22.68989 22.76280 22.78385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.508042 0.426192 -0.688969 -0.368152 -0.823978 -0.200065 -0.341468 0.515148 -0.822834 -0.731647 0.216291 0.202161 0.218484 0.218500 0.226245 0.219122 0.233658 0.222577 0.228552 0.226239 0.218758 0.226539 0.225379 0.226604 0.216036 0.218670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.089591 0.426192 -0.025741 -0.149030 -0.139191 0.026174 -0.122710 0.515148 -0.144311 -0.296941 0.00000 4.69140743e-01 2.66784764e-01 1.87897691e-02 2.37056940e+02 2.69387525e+01 1.04856337e+02 -5.30457089e+00 9.07857084e-01 6.70445172e+01 -16.9995 -9.4513 -1.5092 -0.0009 -0.0004 -0.0003 42.2284 56.2964 72.5060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5361 56.2609 72.4949 95.6937 115.4353 182.6747 199.4102 219.5911 232.0637 266.8802 282.8711 339.5053 405.8790 426.2908 475.3520 524.5653 540.2464 585.7525 683.1700 779.8612 782.8937 852.4329 864.5666 903.1111 925.0605 946.5718 970.9683 981.3514 1004.2272 1017.4893 1020.1586 1047.9604 1068.6973 1081.1545 1171.9510 1200.4598 1246.7397 1269.1978 1300.7646 1312.3563 1332.0031 1368.1603 1385.1094 1391.9759 1397.1513 1425.9845 1457.8287 1465.5417 1468.1927 1473.1517 1479.8446 1481.0733 1487.8190 1597.3103 1630.8340 1651.4044 2953.4933 2965.9334 2973.2564 2980.9987 3027.5392 3033.6731 3050.6468 3073.7543 3077.3159 3081.9442 3083.2482 3091.1676 3092.5327 3094.2018 3118.3937 3197.9681 2.6501 2.7659 2.0681 2.4952 1.3921 1.0599 1.7680 1.9154 2.4293 1.7751 3.1838 2.3762 2.3718 2.8633 2.4616 2.3924 2.5685 3.0721 1.0736 1.4891 2.0422 3.1423 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