Gaussian 09 GINC-KIMIK2064 CBGUSER 000233202 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,17,18,14,15,13,12,16,20,11,7,10,8,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s7;s2s6;;s6s10;s9;s10s12;s8;s8;s10;s14;s15;s17s18;s5s16;s2;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24983.inp" -scrdir="/scratch/" chk=000233202.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233202 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 6 7 9 21 5 5 20 9 11 8 22 23 14 15 12 11 13 16 24 13 25 26 17 27 18 28 20 29 19 30 19 31 32 33 34 35 36 1.3811 1.4657 1.3653 1.4537 1.2206 1.2228 1.4651 1.4286 1.3901 1.5034 1.1038 1.1058 1.402 1.4027 1.4031 1.4128 1.4049 1.46 1.0887 1.3945 1.091 1.0915 1.3979 1.0887 1.3972 1.09 1.3462 1.1051 1.3987 1.0893 1.3988 1.0892 1.089 1.0928 1.0948 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 9 3 3 4 1 1 9 1 1 1 8 8 22 7 7 14 2 2 6 11 11 13 6 6 10 9 9 13 10 10 12 8 8 17 8 8 18 10 10 20 14 14 19 15 15 19 17 17 18 5 5 16 2 2 2 34 34 35 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 21 4 20 20 9 11 11 8 22 23 22 23 23 14 15 15 6 12 12 13 16 16 10 24 24 13 25 25 12 26 26 17 27 27 18 28 28 20 29 29 19 30 30 19 31 31 18 32 32 16 33 33 34 35 36 35 36 36 117.4409 118.6463 124.7268 116.7245 118.5487 114.9324 124.9634 120.081 103.4138 108.8267 108.3033 113.5046 111.984 110.4237 120.1809 119.7697 120.0476 127.5729 113.0884 119.3354 119.4345 121.7723 118.7931 120.2392 120.481 119.2781 120.1372 118.809 121.0534 120.7718 120.2524 118.9758 119.7695 120.4511 119.7794 119.8947 119.6949 120.4092 124.9641 115.8328 119.203 120.2074 119.8217 119.9707 120.0943 119.9057 119.9998 119.9837 120.0008 120.0155 121.3864 113.6034 125.0102 110.1479 110.0126 101.5989 110.8908 111.9397 111.889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 21 21 9 9 9 3 3 4 4 1 1 11 11 1 1 9 9 1 1 22 22 23 23 7 7 15 15 7 7 14 14 2 2 6 6 13 13 16 16 11 11 16 16 11 11 13 13 9 9 25 25 8 8 27 27 8 8 28 28 10 10 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 7 7 7 9 9 21 21 21 20 20 20 20 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 9 11 8 22 23 6 12 34 35 36 16 33 16 33 2 12 2 12 10 24 10 24 14 15 14 15 14 15 17 27 17 27 18 28 18 28 13 25 13 25 6 24 6 24 12 26 12 26 20 29 20 29 10 26 10 26 19 30 19 30 19 31 19 31 5 33 5 33 18 32 18 32 17 32 17 32 -165.0093 16.752 173.7278 52.7641 -67.3094 3.7105 -176.9593 60.4068 -62.132 179.196 179.8346 -0.2265 -0.1196 179.8193 1.1603 -178.1329 179.4923 0.1991 178.2416 -1.2812 0.0873 -179.4355 -124.4607 56.0392 -6.7185 173.7814 119.1513 -60.3489 -178.9107 1.0629 0.5881 -179.4383 179.2595 -1.1468 -0.2413 179.3524 -179.7078 0.5174 -0.3168 179.9084 -0.2559 179.2727 179.8225 -0.649 0.1384 -179.9221 -179.9377 0.0019 0.1688 -179.7956 -179.7533 0.2823 0.1496 -179.7907 179.9192 -0.0211 -0.4917 179.6498 179.5345 -0.324 -0.204 179.9676 -179.7947 0.3769 -179.8874 0.1809 0.0759 -179.8557 0.048 -179.9393 179.9064 -0.0809 0.3013 -179.7115 -179.8705 0.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10239 LenP2D= 32557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00107 0.00343 0.00831 0.00896 0.01263 0.01488 0.01754 0.01771 0.01820 0.01912 0.01963 0.02000 0.02010 0.02040 0.02075 0.02079 0.02102 0.02104 0.02106 0.02112 0.02114 0.02117 0.02128 0.02182 0.02261 0.02457 0.02793 0.05804 0.06582 0.09378 0.09946 0.10009 0.10510 0.11724 0.13556 0.14507 0.15526 0.15863 0.15986 0.15996 0.16000 0.16001 0.16005 0.16016 0.16031 0.16198 0.16668 0.19932 0.21196 0.21616 0.21978 0.22008 0.22059 0.22638 0.23112 0.23349 0.24044 0.24237 0.24641 0.25073 0.25341 0.26115 0.28042 0.30854 0.31973 0.32631 0.32961 0.33178 0.33319 0.34116 0.34187 0.34480 0.34519 0.34650 0.34735 0.34856 0.34903 0.34914 0.34932 0.35030 0.35600 0.37025 0.37419 0.39440 0.40716 0.41611 0.41796 0.42946 0.44157 0.45009 0.45385 0.45662 0.45977 0.46400 0.47662 0.48076 0.50701 0.53889 0.57854 0.62193 0.73387 RFO step: Lambda=-1.35733264D-08. 1 2 0.00065460 0.00000057 0.00000026 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.65492 2.81587 2.62266 2.79613 2.45926 2.45239 2.74217 2.72292 2.65876 2.85219 2.09448 2.09452 2.67850 2.67876 2.67798 2.69729 2.69056 2.75091 2.06589 2.64909 2.06672 2.07003 2.66945 2.07274 2.66948 2.07254 2.58573 2.07632 2.67317 2.07004 2.67325 2.06999 2.07046 2.06077 2.08381 2.07880 2.07984 2.05549 2.15291 2.16208 2.02853 2.09258 2.03337 2.16364 2.08609 1.87553 1.89731 1.89366 1.94362 1.94798 1.90430 2.10042 2.10269 2.08003 2.21922 1.99252 2.07092 2.06334 2.14994 2.06990 2.12213 2.08304 2.07793 2.11787 2.04498 2.12033 2.10582 2.08650 2.09084 2.10308 2.08696 2.09315 2.10264 2.08710 2.09344 2.21782 2.04432 2.02105 2.09409 2.09394 2.09514 2.09445 2.09350 2.09522 2.09207 2.09559 2.09552 2.10847 1.95698 2.21773 1.93643 1.93943 1.81024 1.91022 1.92891 1.93720 3.13107 0.00365 3.12548 1.01991 -1.04898 0.29857 -2.87854 0.91408 -1.21540 2.98531 3.14147 0.00180 0.00032 -3.13934 -0.00225 -3.10691 3.12584 0.02117 3.11470 -0.01238 -0.01231 -3.13939 -1.58676 1.54431 0.48932 -2.66279 2.62229 -0.52983 3.12790 -0.01368 -0.00331 3.13830 -3.12763 0.01222 0.00356 -3.13977 -3.12316 0.02334 -0.01382 3.13268 -0.00426 3.12286 3.14119 -0.01487 0.01194 -3.13720 -3.13333 0.00072 -0.01373 3.12943 3.13174 -0.00829 -0.00283 -3.13686 3.13364 -0.00039 0.00128 3.13790 -3.14033 -0.00371 -0.00177 -3.13876 3.14156 0.00458 -3.14131 -0.00196 -0.00127 3.13808 0.00055 3.13706 -3.13607 0.00044 -0.00031 -3.13681 3.13668 0.00017 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 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 0.00000 0.00000 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0.00010 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00008 0.00000 -0.00022 -0.00020 -0.00015 0.00171 0.00156 -0.00118 -0.00117 -0.00122 0.00000 -0.00002 0.00004 0.00002 -0.00010 0.00006 -0.00001 0.00014 -0.00004 0.00010 -0.00013 0.00001 0.00036 0.00014 0.00043 0.00021 0.00017 -0.00005 -0.00023 -0.00019 -0.00001 0.00003 0.00019 0.00021 -0.00002 -0.00001 0.00009 0.00011 -0.00005 -0.00003 0.00002 -0.00012 -0.00001 -0.00015 0.00008 -0.00002 0.00011 0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00006 0.00003 -0.00008 0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00005 2.65493 2.81572 2.62264 2.79612 2.45923 2.45239 2.74223 2.72284 2.65877 2.85218 2.09450 2.09453 2.67848 2.67877 2.67798 2.69729 2.69057 2.75092 2.06589 2.64910 2.06672 2.07003 2.66945 2.07274 2.66950 2.07255 2.58571 2.07632 2.67318 2.07004 2.67324 2.06999 2.07046 2.06077 2.08386 2.07878 2.07983 2.05546 2.15270 2.16211 2.02850 2.09257 2.03331 2.16368 2.08611 1.87555 1.89738 1.89382 1.94356 1.94795 1.90416 2.10038 2.10271 2.08004 2.21909 1.99263 2.07095 2.06334 2.14994 2.06990 2.12211 2.08303 2.07796 2.11785 2.04500 2.12033 2.10582 2.08650 2.09084 2.10307 2.08696 2.09316 2.10264 2.08710 2.09345 2.21782 2.04430 2.02106 2.09411 2.09393 2.09513 2.09444 2.09351 2.09523 2.09207 2.09559 2.09552 2.10845 1.95698 2.21775 1.93640 1.93943 1.81024 1.91023 1.92888 1.93724 3.13116 0.00365 3.12526 1.01970 -1.04913 0.30028 -2.87698 0.91291 -1.21658 2.98409 3.14147 0.00179 0.00036 -3.13933 -0.00235 -3.10686 3.12582 0.02131 3.11466 -0.01228 -0.01244 -3.13938 -1.58639 1.54446 0.48975 -2.66259 2.62246 -0.52987 3.12767 -0.01387 -0.00332 3.13833 -3.12744 0.01243 0.00353 -3.13978 -3.12307 0.02345 -0.01387 3.13264 -0.00424 3.12274 3.14118 -0.01502 0.01202 -3.13721 -3.13322 0.00073 -0.01375 3.12941 3.13169 -0.00834 -0.00289 -3.13683 3.13356 -0.00037 0.00130 3.13788 -3.14035 -0.00376 -0.00173 -3.13874 3.14159 0.00457 -3.14132 -0.00194 -0.00128 3.13810 0.00054 3.13700 -3.13604 0.00042 -0.00033 -3.13679 3.13668 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.003363 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.500238e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 7 7 7 8 8 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 6 7 9 21 5 5 20 9 11 8 22 23 14 15 12 11 13 16 24 13 25 26 17 27 18 28 20 29 19 30 19 31 32 33 34 35 36 1.4049 1.4901 1.3879 1.4796 1.3014 1.2978 1.4511 1.4409 1.407 1.5093 1.1084 1.1084 1.4174 1.4175 1.4171 1.4273 1.4238 1.4557 1.0932 1.4018 1.0937 1.0954 1.4126 1.0968 1.4126 1.0967 1.3683 1.0987 1.4146 1.0954 1.4146 1.0954 1.0956 1.0905 1.1027 1.1001 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 9 3 3 4 1 1 9 1 1 1 8 8 22 7 7 14 2 2 6 11 11 13 6 6 10 9 9 13 10 10 12 8 8 17 8 8 18 10 10 20 14 14 19 15 15 19 17 17 18 5 5 16 2 2 2 34 34 35 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 21 4 20 20 9 11 11 8 22 23 22 23 23 14 15 15 6 12 12 13 16 16 10 24 24 13 25 25 12 26 26 17 27 27 18 28 28 20 29 29 19 30 30 19 31 31 18 32 32 16 33 33 34 35 36 35 36 36 117.7709 123.3528 123.878 116.2261 119.8959 116.5037 123.9673 119.5241 107.4597 108.7081 108.4988 111.3613 111.611 109.1085 120.345 120.4755 119.1769 127.1519 114.1632 118.655 118.2208 123.1824 118.5965 121.5889 119.3493 119.0567 121.3451 117.1686 121.4857 120.6546 119.5478 119.7963 120.4978 119.5738 119.9284 120.4723 119.5821 119.9455 127.0717 117.1308 115.7974 119.9828 119.9739 120.0427 120.0032 119.9489 120.0474 119.8667 120.0683 120.0643 120.8065 112.1268 127.0666 110.9493 111.121 103.719 109.4477 110.5182 110.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 6 6 6 21 21 9 9 9 3 3 4 4 1 1 11 11 1 1 9 9 1 1 22 22 23 23 7 7 15 15 7 7 14 14 2 2 6 6 13 13 16 16 11 11 16 16 11 11 13 13 9 9 25 25 8 8 27 27 8 8 28 28 10 10 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 7 7 7 9 9 21 21 21 20 20 20 20 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 9 11 8 22 23 6 12 34 35 36 16 33 16 33 2 12 2 12 10 24 10 24 14 15 14 15 14 15 17 27 17 27 18 28 18 28 13 25 13 25 6 24 6 24 12 26 12 26 20 29 20 29 10 26 10 26 19 30 19 30 19 31 19 31 5 33 5 33 18 32 18 32 17 32 17 179.3971 0.2093 179.0769 58.4364 -60.1021 17.1068 -164.9279 52.3732 -69.6376 171.0455 179.9927 0.1034 0.0182 -179.8712 -0.1287 -178.0131 179.0972 1.2128 178.4591 -0.7091 -0.7055 -179.8738 -90.9145 88.4826 28.0362 -152.5667 150.2461 -30.3568 179.2152 -0.7839 -0.1896 179.8113 -179.2002 0.7004 0.2038 -179.8956 -178.944 1.3371 -0.7921 179.4891 -0.244 178.9267 179.9771 -0.8522 0.6841 -179.748 -179.5266 0.0412 -0.7865 179.3032 179.4354 -0.4749 -0.1621 -179.7288 179.5446 -0.0222 0.0731 179.7883 -179.9279 -0.2126 -0.1015 -179.8375 179.9983 0.2622 -179.984 -0.1124 -0.0726 179.799 0.0317 179.74 -179.6834 0.025 -0.0175 -179.7259 179.7183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,19,17,18,14,15,13,12,16,20,11,7,10,8,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s7;s2s6;;s6s10;s9;s10s12;s8;s8;s10;s14;s15;s17s18;s5s16;s2;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848516 0.000000 7.267694 8.799655 0.000000 7.546956 8.377195 2.164658 0.000000 6.767518 7.967970 1.220636 1.222800 0.000000 1.381089 2.506733 6.505937 6.467531 5.829251 0.000000 1.465679 4.286524 6.838599 7.524805 6.573855 2.433370 0.000000 2.330377 4.860890 8.218347 9.011389 8.031838 3.634697 1.503369 0.000000 2.368910 1.365325 7.445060 7.026198 6.602720 1.428596 3.700627 4.660772 0.000000 3.728603 4.175838 4.779063 4.211041 3.829776 2.430381 4.286378 5.732568 2.817740 0.000000 2.457704 3.737710 5.126924 5.121029 4.441665 1.390139 2.879638 4.334123 2.442167 1.412822 0.000000 3.661525 2.309791 7.203649 6.390661 6.202710 2.444069 4.865884 5.973531 1.403062 2.433734 2.812832 0.000000 4.180346 3.608840 5.977601 5.016547 4.912327 2.803402 5.093973 6.414542 2.424463 1.404876 2.433219 1.394530 0.000000 3.456873 5.780146 8.842818 9.753691 8.744193 4.669354 2.518889 1.401963 5.646347 6.663216 5.298135 6.934504 7.363694 0.000000 2.833124 4.984338 9.068654 9.808481 8.855345 4.180457 2.514343 1.402738 5.013174 6.394372 5.032627 6.368823 6.950732 2.429525 0.000000 4.966211 5.632988 3.519487 2.751587 2.452132 3.777385 5.232714 6.731145 4.277281 1.460044 2.509998 3.755051 2.466030 7.591095 7.466191 0.000000 4.587049 6.665938 10.168401 11.132787 10.108845 5.885071 3.800948 2.421898 6.741629 7.994311 6.621718 8.085242 8.628031 1.397859 2.798424 8.960985 0.000000 4.137033 5.986651 10.366697 11.181259 10.205936 5.504474 3.798454 2.423502 6.219275 7.771151 6.411122 7.603884 8.277164 2.801091 1.397167 8.855345 2.422543 0.000000 4.861737 6.757637 10.865038 11.785636 10.772942 6.236742 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9.710390 10.324395 4.048513 5.890989 6.169875 6.157087 4.345702 2.517434 0.000000 3.373626 5.666010 8.649546 9.505398 8.470574 4.458130 2.743532 2.178690 5.439801 6.343463 5.020476 6.664132 7.050868 1.096846 3.438703 7.245315 2.178214 3.921826 3.441805 7.198519 4.852746 2.477396 3.741245 4.701196 7.472652 8.096684 0.000000 3.337094 5.577915 8.760228 9.556528 8.548331 4.446460 2.746489 2.178820 5.395409 6.349581 5.043451 6.609034 7.017106 3.438642 1.096743 7.274066 3.922190 2.178327 3.442057 7.270880 5.047295 3.754663 2.503847 4.753936 7.399283 8.057135 4.344384 0.000000 5.945289 6.221866 3.889879 2.397778 2.602367 4.661194 6.297077 7.804832 4.895560 2.187496 3.495105 4.052051 2.652273 8.606248 8.611326 1.098743 10.005752 10.010064 10.640886 2.094769 7.388020 6.007781 6.007577 3.850386 4.750845 2.385498 8.259564 8.269016 0.000000 5.315838 7.323323 10.936573 11.932885 10.853330 6.608185 4.715505 3.447906 7.438325 8.716379 7.346779 8.778936 9.342991 2.177521 3.920854 9.670650 1.095417 3.441784 2.180030 9.595469 6.152605 4.784011 5.548739 7.027106 9.478243 10.413845 2.507129 5.017596 10.697933 0.000000 5.292491 7.255252 11.024066 11.973411 10.913876 6.600112 4.716912 3.447633 7.405762 8.720614 7.362268 8.737019 9.317345 3.920365 2.177246 9.691977 3.441785 1.095392 2.180098 9.649629 6.307266 5.554265 4.801157 7.062239 9.420367 10.382936 5.017208 2.506951 10.705005 4.347930 0.000000 6.050392 7.995522 11.961646 13.000716 11.899009 7.453744 5.443766 3.934513 8.246173 9.692982 8.278637 9.648207 10.291311 3.441313 3.441513 10.692556 2.180489 2.180485 1.095640 10.621493 6.781392 5.940424 5.946252 7.958100 10.312202 11.386496 4.347087 4.347232 11.735923 2.511947 2.511988 0.000000 4.990030 6.691687 2.442010 3.294357 2.118245 4.284981 4.568707 5.969698 5.345385 2.917719 2.921259 5.325825 4.312107 6.736267 6.794725 2.204602 8.088120 8.136946 8.710452 1.090514 7.360136 4.076821 4.123735 2.255137 6.362700 4.798281 6.448456 6.557041 3.118691 8.782413 8.862199 9.782489 0.000000 2.654195 2.138238 9.550280 9.446875 8.824650 3.102723 3.875786 4.087149 2.810728 5.301497 4.418994 4.040754 5.123856 4.192424 4.849685 6.692744 5.017914 5.579234 5.654225 7.397636 1.102705 4.209830 4.729707 5.010443 4.368457 6.080141 4.077575 5.213138 7.402312 5.490309 6.379775 6.496166 7.166860 0.000000 2.441748 2.138344 9.715332 9.675675 9.016954 3.127354 3.656149 3.717127 2.921259 5.487269 4.515792 4.248848 5.352382 4.287272 3.971780 6.896370 4.984588 4.715208 5.175134 7.570322 1.100052 4.414361 4.221192 5.059174 4.595923 6.341822 4.603926 4.068922 7.640661 5.717277 5.295543 6.010228 7.294377 1.798283 0.000000 3.855935 2.042820 10.772929 10.437313 9.940118 4.134288 5.204174 5.325104 3.347298 6.192783 5.511704 4.361800 5.685983 5.605772 5.705220 7.645929 6.212979 6.302638 6.539243 8.520112 1.100601 5.757406 5.860621 6.253426 4.310039 6.518663 5.702514 5.873928 8.223006 6.729464 6.875451 7.257443 8.408653 1.810540 1.813543 0.000000 0.4232914 0.1342535 0.1060198 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10143 LenP2D= 32072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.559993186056 -972.706044119910 -0.146050933854 -972.897566870724 -0.191522750814 -972.130750193643 0.766816677081 -972.881043060885 -0.750292867242 -972.962519718963 -0.081476658078 -972.964849456590 -0.002329737627 -972.965121570212 -0.000272113622 -972.965138107738 -0.000016537526 -972.965144895057 -0.000006787319 -972.965148356861 -0.000003461804 -972.965349580314 -0.000201223453 -972.965355152314 -0.000005572000 -972.965351255764 0.000003896550 -972.965355184597 -0.000003928833 -972.965355424500 -0.000000239903 -972.965355426748 -0.000000002248 -972.965355427263 -0.000000000514 -972.965355427315 -0.000000000053 -972.965355427321 -0.000000000005 -972.965355427 20 9.696421409103e+02 -5.319812418116e+03 1.852649810069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08960244e+00 8.64609759e-01 -1.86628546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000391871 -0.007888946 -0.000304936 0.001568086 0.003698690 0.000501694 0.007871503 -0.102472368 -0.002243392 -0.082024894 0.053867789 0.001335922 0.066235355 0.044567416 0.000852722 0.000144578 0.009513264 0.002559637 0.003936281 0.002352944 0.004284027 -0.010269473 -0.007983687 -0.004962612 -0.014699287 0.005654713 0.001320336 -0.012242852 -0.010490505 -0.000571170 -0.000718446 -0.003172114 -0.000916529 -0.007505775 0.000894707 -0.000016634 -0.005524553 0.009406180 0.000397873 -0.003182298 -0.001306796 -0.003260887 -0.002419469 0.001703168 0.006314189 -0.000653320 0.021981360 0.000412554 0.006461171 -0.003768671 -0.009079014 0.003982763 0.003422165 0.009176552 0.010756379 -0.001846869 -0.001490385 0.005341450 -0.013698116 -0.000232417 0.012497747 0.014042242 0.001777065 0.000172421 -0.003846016 -0.001658741 -0.001333573 -0.003682644 -0.000259734 0.002093586 -0.002252290 -0.000350015 0.001854254 0.001335785 -0.000078081 -0.003251891 -0.000369987 -0.000022449 -0.003468276 -0.001119647 -0.003686701 -0.001843606 0.001014770 0.003281367 0.002103024 -0.005684456 -0.000045103 0.002162558 -0.001354540 -0.003445284 0.002397515 0.000966246 0.003501170 0.004446163 -0.000553878 -0.000120906 -0.003829064 -0.002146987 -0.000104735 0.005348917 -0.000957707 -0.001774667 0.005490691 0.000230648 -0.000361224 0.007710464 -0.000055863 -0.000729492 0.102472368 0.016531769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.990365490514 -972.990640754741 -0.000275264227 -972.990641916845 -0.000001162104 -972.990670353959 -0.000028437114 -972.990664655929 0.000005698030 -972.990672960638 -0.000008304710 -972.990670978728 0.000001981911 -972.990674551772 -0.000003573045 -972.990675079366 -0.000000527593 -972.990675080074 -0.000000000708 -972.990675080202 -0.000000000128 -972.990675080266 -0.000000000064 -972.990675080 12 9.683809405407e+02 -5.257483443511e+03 1.822379551622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814926 -18.812443 -18.778383 -18.777792 -14.190153 -9.994583 -9.992462 -9.981088 -9.955649 -9.955617 -9.943202 -9.941266 -9.938063 -9.932487 -9.928232 -9.928161 -9.927923 -9.927418 -9.926682 -9.926540 -9.924484 -1.084378 -0.996068 -0.978292 -0.928729 -0.807645 -0.798703 -0.766293 -0.731683 -0.716407 -0.695543 -0.695327 -0.663604 -0.651350 -0.615558 -0.581515 -0.567994 -0.552656 -0.545914 -0.515898 -0.504340 -0.485381 -0.478951 -0.466494 -0.456469 -0.451519 -0.446963 -0.443665 -0.429675 -0.422772 -0.415156 -0.410733 -0.400558 -0.397234 -0.392818 -0.391536 -0.370042 -0.365333 -0.363852 -0.346004 -0.337881 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85931 0.94458 0.91604 1.07697 1.03493 1.30975 0.31555 0.22700 0.47293 1.13230 0.85941 0.94321 0.89629 0.99158 1.17052 1.27207 0.16241 0.37571 0.45773 1.13277 0.85884 0.98966 0.93777 1.37341 0.86491 1.04354 0.46200 0.18836 0.38327 1.13275 0.85886 0.98823 0.93586 1.00997 1.21757 1.06107 0.27138 0.38436 0.38335 1.15967 0.83055 0.89934 0.61104 0.98838 0.95760 0.96612 0.11849 0.05900 0.31324 1.17440 0.81395 0.76884 0.30341 0.80133 0.90654 0.84024 0.00175 -0.09308 0.21615 1.17440 0.81405 0.74218 0.71500 0.92963 0.68778 0.97831 0.13228 0.05929 0.22408 1.17437 0.81393 0.75427 0.40000 0.88433 0.78758 0.92066 -0.18376 0.20437 -0.22656 1.17444 0.81394 0.77371 0.34178 0.85635 0.86186 0.81221 -0.05426 0.04076 0.19979 1.17432 0.81392 0.75243 0.43285 0.90094 0.91691 0.79890 -0.28156 -0.26735 0.21017 1.17427 0.81394 0.74083 0.59868 0.90606 0.93632 0.80265 0.07372 0.17881 0.27813 1.17434 0.81407 0.74969 0.55433 0.89690 0.95175 0.78194 0.01540 0.15836 0.24458 1.17439 0.81401 0.75284 0.56596 0.94241 0.91440 0.75386 0.18239 0.06657 0.24349 1.17441 0.81403 0.75463 0.55272 0.92136 0.75609 0.92772 0.09337 0.24348 0.15559 1.17441 0.81404 0.75475 0.55285 0.91900 0.75534 0.93084 0.07675 0.24168 0.16829 1.17443 0.81392 0.76311 0.54026 0.95388 0.93744 0.70751 0.12003 0.05727 0.21789 1.17442 0.81414 0.75630 0.52001 0.91254 0.75486 0.93578 0.01793 0.23747 0.10260 1.17442 0.81414 0.75635 0.52000 0.91511 0.75450 0.93343 0.03316 0.23749 0.08711 1.17444 0.81416 0.75748 0.53343 0.93727 0.75004 0.91019 0.14677 0.23732 -0.03274 1.17436 0.81412 0.76077 0.48811 0.81197 0.93839 0.84561 0.05359 0.07810 0.24514 1.17438 0.81427 0.75319 0.68302 0.68501 0.98248 0.95620 0.06772 0.18167 0.19349 0.51342 0.26737 0.51304 0.26517 0.51724 0.23158 0.51010 0.22854 0.51397 0.24148 0.51539 0.24859 0.51517 0.24678 0.50572 0.21520 0.51535 0.25195 0.51531 0.25176 0.51519 0.24980 0.51073 0.22457 0.51210 0.25836 0.51090 0.23745 0.51356 0.25644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.289418 -0.261247 -0.234555 -0.243397 0.096568 0.266477 -0.456987 0.470802 0.179415 0.548480 -0.503399 -0.341367 -0.410332 -0.393408 -0.387953 -0.285737 -0.226044 -0.225708 -0.228344 -0.210168 -0.491430 0.219205 0.221793 0.251181 0.261354 0.244547 0.236015 0.238049 0.279081 0.232703 0.232929 0.235006 0.264699 0.229533 0.251654 0.230002 0.00000 3.52266690e+00 1.12587613e+00 -2.56488188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9537 2.8617 -0.6519 9.4225 -149.4813 -131.6152 -117.4622 -25.5690 -1.4190 -1.3411 -16.6284 1.2377 15.3907 -25.5690 -1.4190 -1.3411 417.3178 61.5511 25.9518 60.8909 130.7121 4.9086 29.3151 -17.9272 6.5788 -4.3211 -10567.1220 -3029.6467 -379.5818 -1030.8721 151.7338 -190.6809 -48.2027 140.9785 -21.1015 -2322.7879 -1500.8892 -551.6861 0.2718 32.1056 -13.3277 0 -972.9906751 6.315E-9 9.707E-6 -12.3627839,0.9201984,11.4425855,-19.0099288,-1.0549736,-0.9971049 C01 [X(C16H15N1O4)] 3.5226669 1.1258761 -0.2564882 @ 0.000018876 -0.000014268 -0.000010620 -0.000002250 -0.000001384 0.000004319 0.000004123 0.000017585 -0.000000188 -0.000007850 0.000006222 0.000001313 -0.000009363 -0.000031736 0.000004066 -0.000002982 0.000018325 0.000012840 0.000004354 0.000060985 0.000006571 -0.000008805 -0.000018134 -0.000014711 0.000015552 -0.000025475 -0.000003221 -0.000003459 -0.000001590 0.000003741 -0.000003158 0.000001701 -0.000007993 -0.000000612 0.000004072 -0.000000703 -0.000001959 0.000001508 0.000006577 -0.000008586 0.000001015 0.000000012 0.000004957 0.000002614 -0.000001555 -0.000004250 -0.000009882 -0.000000013 -0.000006615 0.000009022 -0.000000022 0.000010847 -0.000000665 -0.000002582 0.000001501 0.000004440 0.000001480 0.000016461 0.000011829 -0.000002245 -0.000005751 -0.000005174 0.000018821 -0.000001546 -0.000008311 0.000001116 -0.000001011 -0.000014620 -0.000006657 0.000001394 0.000001470 0.000002904 -0.000000710 -0.000000927 0.000002811 -0.000000486 -0.000000649 0.000002726 -0.000000729 0.000002085 -0.000000048 -0.000001757 -0.000002597 0.000001536 0.000001231 -0.000000912 0.000002874 0.000000105 0.000000995 -0.000004982 0.000001616 -0.000000203 -0.000003656 0.000000209 -0.000001425 -0.000003820 0.000000576 -0.000001254 0.000001221 -0.000003423 -0.000004504 -0.000010145 -0.000000795 0.000000350 -0.000001549 -0.000005706 -0.000000508 -0.000000218 270.17549999999983 AuxInfo=1/0/N:21,19,17,18,14,15,13,12,16,20,11,7,10,8,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s7;s2s6;;s6s10;s9;s10s12;s8;s8;s10;s14;s15;s17s18;s5s16;s2;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000233202 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,19,17,18,14,15,13,12,16,20,11,7,10,8,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s7;s2s6;;s6s10;s9;s10s12;s8;s8;s10;s14;s15;s17s18;s5s16;s2;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26806.inp" -scrdir="/scratch/" chk=000233202-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233202 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000024 0.083252 0.028845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.7322802007 240 564 240 75 75 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,19,17,18,14,15,13,12,16,20,11,7,10,8,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s7;s2s6;;s6s10;s9;s10s12;s8;s8;s10;s14;s15;s17s18;s5s16;s2;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909952 0.000000 7.431744 8.973331 0.000000 7.684535 8.475917 2.293598 0.000000 6.864790 8.056594 1.301383 1.297750 0.000000 1.404923 2.533334 6.667431 6.583753 5.914775 0.000000 1.490097 4.399561 6.944939 7.640564 6.631972 2.478921 0.000000 2.418259 5.086199 8.277210 9.114608 8.065687 3.734249 1.509312 0.000000 2.420078 1.387854 7.594779 7.107062 6.668815 1.440904 3.784304 4.830542 0.000000 3.782785 4.245971 4.866185 4.250859 3.838203 2.474008 4.316359 5.796442 2.864984 0.000000 2.482365 3.777006 5.270095 5.229445 4.511766 1.406957 2.889291 4.371771 2.460445 1.427343 0.000000 3.714916 2.354681 7.307943 6.411279 6.220290 2.458213 4.936620 6.128622 1.417125 2.455113 2.813987 0.000000 4.241035 3.665586 6.067270 5.024071 4.915967 2.838159 5.152416 6.531939 2.457681 1.423782 2.446717 1.401838 0.000000 3.273280 5.681553 8.986191 9.882300 8.821789 4.555347 2.539413 1.417400 5.550221 6.616002 5.219946 6.861687 7.315947 0.000000 3.252452 5.632838 9.045966 9.909812 8.863639 4.549172 2.541185 1.417538 5.526180 6.619368 5.232446 6.831974 7.297859 2.444883 0.000000 5.017615 5.698204 3.595047 2.799141 2.451876 3.822160 5.248888 6.758142 4.319874 1.455718 2.535906 3.769535 2.475953 7.567217 7.582664 0.000000 4.496862 6.663109 10.296003 11.269090 10.187220 5.844183 3.839300 2.456989 6.730393 7.994140 6.592352 8.091649 8.642328 1.412614 2.825447 8.965640 0.000000 4.481470 6.621277 10.348344 11.293262 10.223552 5.839177 3.840315 2.456811 6.710326 7.996823 6.602152 8.066234 8.626852 2.824981 1.412630 8.978641 2.448515 0.000000 4.992365 7.085012 10.918980 11.915747 10.824801 6.391458 4.348126 2.838878 7.241176 8.604127 7.187407 8.631139 9.229093 2.448210 2.448513 9.596929 1.414580 1.414624 0.000000 5.421323 6.668421 2.338444 2.380558 1.451093 4.468640 5.268426 6.735776 5.283305 2.528408 3.063515 4.975697 3.775942 7.520708 7.559580 1.368310 8.902300 8.935199 9.535795 0.000000 2.761682 1.479648 9.747277 9.526824 8.961113 3.093174 4.134483 4.388628 2.524586 5.286824 4.487695 3.744574 4.960759 4.773190 4.886068 6.730160 5.552545 5.649687 5.950804 7.526790 0.000000 2.123273 4.865041 6.391039 7.190650 6.142792 2.744483 1.108351 2.173736 4.097747 4.171517 2.811968 5.106072 5.142259 2.691655 3.423989 4.943283 4.084890 4.601168 4.865144 4.831404 4.681292 0.000000 2.120597 4.851207 6.426674 7.202423 6.166741 2.753073 1.108374 2.176872 4.095986 4.176390 2.829751 5.094822 5.133055 3.417982 2.707897 4.952825 4.599057 4.098057 4.870717 4.858223 4.796719 1.805889 0.000000 2.736015 4.684467 4.696149 5.121689 4.179806 2.163889 2.532650 4.030915 3.450669 2.179022 1.093221 3.907153 3.436498 4.886759 4.915280 2.767561 6.265439 6.287668 6.863793 2.768083 5.179363 2.271297 2.301794 0.000000 4.567434 2.501983 8.242461 7.147637 7.098030 3.435814 5.889494 6.979553 2.149347 3.455286 3.907220 1.093659 2.182363 7.663045 7.623289 4.656725 8.824045 8.789274 9.335946 5.932895 3.955902 6.103675 6.087988 5.000379 0.000000 5.336157 4.520561 6.181922 4.753701 4.933247 3.933564 6.224081 7.620115 3.445251 2.182965 3.442499 2.165917 1.095411 8.395875 8.374629 2.680543 9.728883 9.710390 10.324395 4.048513 5.890989 6.169875 6.157087 4.345702 2.517433 0.000000 3.373626 5.666010 8.649546 9.505397 8.470574 4.458130 2.743531 2.178689 5.439800 6.343462 5.020476 6.664132 7.050867 1.096846 3.438702 7.245315 2.178214 3.921826 3.441804 7.198518 4.852746 2.477396 3.741245 4.701196 7.472651 8.096684 0.000000 3.337094 5.577915 8.760228 9.556528 8.548331 4.446461 2.746489 2.178819 5.395409 6.349580 5.043451 6.609034 7.017106 3.438642 1.096743 7.274066 3.922189 2.178326 3.442056 7.270880 5.047295 3.754663 2.503847 4.753936 7.399283 8.057135 4.344383 0.000000 5.945289 6.221866 3.889879 2.397778 2.602367 4.661193 6.297076 7.804832 4.895560 2.187496 3.495105 4.052051 2.652273 8.606248 8.611325 1.098743 10.005751 10.010063 10.640885 2.094768 7.388019 6.007779 6.007576 3.850386 4.750845 2.385499 8.259564 8.269016 0.000000 5.315838 7.323323 10.936573 11.932885 10.853330 6.608186 4.715505 3.447906 7.438325 8.716379 7.346779 8.778936 9.342991 2.177521 3.920854 9.670650 1.095417 3.441784 2.180030 9.595469 6.152605 4.784012 5.548739 7.027106 9.478243 10.413846 2.507129 5.017595 10.697933 0.000000 5.292492 7.255252 11.024066 11.973411 10.913877 6.600112 4.716913 3.447633 7.405763 8.720614 7.362269 8.737020 9.317346 3.920365 2.177246 9.691978 3.441786 1.095392 2.180098 9.649629 6.307266 5.554266 4.801157 7.062240 9.420367 10.382937 5.017208 2.506951 10.705005 4.347929 0.000000 6.050392 7.995522 11.961646 13.000715 11.899009 7.453744 5.443766 3.934513 8.246173 9.692982 8.278637 9.648206 10.291311 3.441312 3.441513 10.692556 2.180489 2.180485 1.095640 10.621493 6.781392 5.940424 5.946253 7.958100 10.312201 11.386496 4.347087 4.347231 11.735923 2.511947 2.511988 0.000000 4.990030 6.691688 2.442010 3.294357 2.118246 4.284981 4.568707 5.969699 5.345385 2.917719 2.921259 5.325826 4.312107 6.736268 6.794725 2.204603 8.088120 8.136946 8.710452 1.090514 7.360136 4.076821 4.123734 2.255138 6.362700 4.798281 6.448456 6.557041 3.118690 8.782413 8.862200 9.782489 0.000000 2.654195 2.138238 9.550280 9.446875 8.824650 3.102724 3.875787 4.087149 2.810729 5.301497 4.418994 4.040754 5.123856 4.192423 4.849685 6.692745 5.017914 5.579234 5.654224 7.397636 1.102705 4.209829 4.729708 5.010443 4.368457 6.080142 4.077574 5.213138 7.402312 5.490308 6.379775 6.496165 7.166860 0.000000 2.441748 2.138344 9.715332 9.675675 9.016954 3.127354 3.656149 3.717127 2.921259 5.487269 4.515792 4.248847 5.352382 4.287271 3.971780 6.896370 4.984588 4.715208 5.175133 7.570322 1.100052 4.414361 4.221193 5.059174 4.595923 6.341822 4.603926 4.068923 7.640661 5.717277 5.295543 6.010228 7.294378 1.798283 0.000000 3.855935 2.042820 10.772929 10.437313 9.940118 4.134288 5.204175 5.325104 3.347299 6.192783 5.511705 4.361800 5.685984 5.605772 5.705220 7.645929 6.212979 6.302639 6.539243 8.520112 1.100602 5.757406 5.860622 6.253427 4.310039 6.518663 5.702514 5.873928 8.223006 6.729464 6.875452 7.257443 8.408654 1.810541 1.813543 0.000000 C16H15NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,19,17,18,14,15,13,12,16,20,11,7,10,8,9,6,5,3,4,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:36OOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s1;s7;s2s6;;s6s10;s9;s10s12;s8;s8;s10;s14;s15;s17s18;s5s16;s2;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4232914 0.1342535 0.1060198 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= 12246 NPrTT= 63321 LenC2= 10143 LenP2D= 32072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.586060239800 -972.726914760512 -0.140854520712 -972.917804621322 -0.190889860810 -970.034079209077 2.883725412245 -972.578746491786 -2.544667282709 -972.963190188496 -0.384443696709 -972.986405751520 -0.023215563025 -972.989532619966 -0.003126868446 -972.990638418622 -0.001105798656 -972.990689136048 -0.000050717425 -972.990690472376 -0.000001336328 -972.990647886636 0.000042585739 -972.990650607420 -0.000002720783 -972.990647024503 0.000003582917 -972.990651991041 -0.000004966538 -972.990652102524 -0.000000111483 -972.990652121770 -0.000000019246 -972.990652124229 -0.000000002459 -972.990652124393 -0.000000000164 -972.990652124465 -0.000000000073 -972.990652124 20 9.683810753268e+02 -5.257483645919e+03 1.822379638267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.46D+03 3.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.23D+02 4.70D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.40D+00 2.25D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.47D-03 5.77D-03. 87 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.79D-07 6.60D-05. 17 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.61D-11 8.96D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.86D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.038 53.974 235.259 -1.012 2.379 124.182 715.563 194.990 604.626 1.131 12.952 234.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3463.900S 2017-12-14T18:58:14.000+01:00 -18.81493 -18.81245 -18.77838 -18.77779 -14.19015 -9.99459 -9.99247 -9.98109 -9.95565 -9.95562 -9.94320 -9.94127 -9.93804 -9.93249 -9.92822 -9.92816 -9.92791 -9.92741 -9.92668 -9.92653 -9.92449 -1.08438 -0.99607 -0.97830 -0.92873 -0.80765 -0.79869 -0.76630 -0.73168 -0.71641 -0.69554 -0.69532 -0.66361 -0.65135 -0.61556 -0.58152 -0.56799 -0.55266 -0.54591 -0.51590 -0.50434 -0.48538 -0.47895 -0.46650 -0.45647 -0.45152 -0.44696 -0.44367 -0.42967 -0.42277 -0.41516 -0.41073 -0.40056 -0.39724 -0.39281 -0.39153 -0.37004 -0.36533 -0.36385 -0.34600 -0.33788 -0.33094 -0.32350 -0.32054 -0.31223 -0.30648 -0.28571 -0.26210 -0.24710 -0.24653 -0.24643 -0.23737 -0.23118 -0.21789 -0.19948 -0.12835 -0.06826 -0.06535 -0.05882 -0.04749 0.00216 0.01364 0.04528 0.05798 0.06868 0.07707 0.08151 0.09123 0.09220 0.09861 0.10800 0.11566 0.12064 0.12671 0.13152 0.13201 0.13877 0.14355 0.15094 0.15426 0.16502 0.16761 0.17121 0.18556 0.19733 0.20074 0.20180 0.21044 0.21428 0.21786 0.23316 0.24471 0.24815 0.24876 0.25635 0.26207 0.26891 0.27574 0.27994 0.28527 0.28767 0.29032 0.30180 0.30410 0.30619 0.31758 0.32663 0.32729 0.33275 0.34068 0.34304 0.34998 0.35908 0.36621 0.36802 0.37486 0.37922 0.38093 0.38645 0.38930 0.39299 0.40444 0.41351 0.41453 0.41606 0.42574 0.42724 0.43708 0.44686 0.46040 0.46110 0.47931 0.49083 0.50794 0.51784 0.52022 0.53738 0.54418 0.55586 0.56870 0.58945 0.59354 0.59683 0.60515 0.61114 0.62748 0.63715 0.64407 0.66994 0.68708 0.70276 0.71017 0.71090 0.73223 0.75097 0.76432 0.78124 0.78292 0.79145 0.81849 0.82864 0.84920 0.86224 0.87901 0.89572 0.90341 0.90445 0.91761 0.93812 0.95320 0.95389 0.97718 1.01152 1.02370 1.04081 1.06337 1.07672 1.08181 1.09273 1.10019 1.11800 1.13346 1.14476 1.16016 1.17411 1.22087 1.23849 1.28758 1.29306 1.31126 1.33602 1.35479 1.40933 1.44637 1.47529 1.55520 1.73640 1.74846 1.79089 22.23781 22.31272 22.46354 22.50030 22.51168 22.53265 22.54476 22.57566 22.58717 22.61837 22.64548 22.64764 22.70033 22.71109 22.75751 22.76817 31.31896 41.46691 41.53291 41.54818 41.56027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.289430 -0.261214 -0.234554 -0.243392 0.096561 0.266520 -0.457080 0.471110 0.179236 0.548536 -0.503363 -0.341368 -0.410323 -0.393636 -0.387944 -0.285743 -0.226031 -0.225729 -0.228365 -0.210176 -0.491428 0.219204 0.221811 0.251187 0.261352 0.244535 0.236048 0.238060 0.279088 0.232681 0.232941 0.235004 0.264702 0.229536 0.251659 0.230004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.289430 -0.261214 -0.234554 -0.243392 0.096561 0.266520 -0.016065 0.471110 0.179236 0.548536 -0.252176 -0.080016 -0.165788 -0.157588 -0.149884 -0.006656 0.006651 0.007212 0.006640 0.054527 0.219770 0.00000 3.56549934e+00 1.00247278e+00 -1.54126082e-01 3.56038498e+02 5.39739933e+01 2.35259490e+02 -1.01160646e+00 2.37908191e+00 1.24182475e+02 -12.2949 -3.7849 -0.0009 -0.0007 -0.0004 2.7068 13.0260 24.4522 28.0254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2808 24.2687 27.8304 35.7049 43.5048 70.2688 73.3119 93.5605 137.5088 141.7111 174.2357 195.3018 198.7962 221.8663 246.3382 272.3348 319.8462 343.9075 346.4786 393.1011 403.3355 453.2259 470.1218 488.5743 511.1182 544.0706 582.0598 596.2687 611.8665 616.7897 666.3104 671.1827 702.2965 727.2920 730.4122 751.6577 774.5680 820.1872 839.1571 840.5578 854.3484 854.7581 902.6039 936.1930 941.9147 948.8089 962.3292 977.1907 978.8527 988.8479 990.9777 1000.0079 1000.4375 1026.0107 1090.2826 1105.2962 1113.6351 1149.8539 1156.9564 1174.7667 1187.7887 1193.4132 1194.8682 1218.4422 1226.2150 1250.2140 1274.9310 1279.1124 1306.7842 1326.4264 1354.0175 1375.8327 1386.8279 1387.5001 1424.5335 1441.4224 1445.4277 1457.4635 1460.4897 1479.3245 1486.1702 1499.2494 1559.9832 1596.9530 1606.3629 1616.4518 1627.4243 2964.7912 3007.0301 3027.5233 3118.6869 3120.0993 3124.1002 3125.2479 3136.8088 3138.4524 3143.4688 3151.7766 3165.2796 3167.8240 3175.4300 3198.5205 3.9818 3.8494 3.6762 6.8700 6.2713 6.9488 6.1787 4.2309 3.6522 5.7066 1.6122 4.3890 2.1360 7.7942 4.1597 4.1773 6.1094 2.3928 4.4960 3.9782 2.7956 2.9837 6.7372 3.8220 5.7646 6.6116 4.5080 3.9396 5.7064 6.3429 9.4816 6.0946 1.8997 3.3900 3.5667 3.2175 3.1047 1.5298 3.5457 1.6152 1.6155 1.2778 3.7773 2.0556 4.8329 1.3368 8.2589 1.5780 1.3931 3.2349 6.2109 1.2830 1.3241 2.1852 1.5057 1.2650 2.1019 1.8415 1.3933 1.0546 1.1397 1.1216 2.0342 2.6737 2.3760 2.0455 1.4241 2.4819 2.3699 1.2722 1.5247 4.0000 8.4041 3.7243 2.2368 2.1789 1.6919 1.0537 1.0641 1.1382 2.4229 2.7301 7.4597 6.1045 5.8531 6.1649 5.6826 1.0558 1.0290 1.1079 1.1041 1.0892 1.0868 1.0882 1.1061 1.0915 1.0896 1.0961 1.0901 1.1016 1.0957 1.0942 0.0002 0.0013 0.0017 0.0052 0.0070 0.0202 0.0196 0.0218 0.0407 0.0675 0.0288 0.0986 0.0497 0.2261 0.1487 0.1825 0.3682 0.1667 0.3180 0.3622 0.2679 0.3611 0.8773 0.5375 0.8873 1.1531 0.8998 0.8253 1.2587 1.4217 2.4802 1.6176 0.5520 1.0565 1.1211 1.0710 1.0974 0.6063 1.4711 0.6724 0.6947 0.5500 1.8131 1.0615 2.5263 0.7091 4.5063 0.8878 0.7864 1.8637 3.5936 0.7559 0.7808 1.3554 1.0546 0.9106 1.5359 1.4345 1.0988 0.8575 0.9474 0.9411 1.7111 2.3387 2.1049 1.8837 1.3638 2.3925 2.3845 1.3188 1.6470 4.4611 9.5233 4.2244 2.6743 2.6673 2.0827 1.3188 1.3373 1.4675 3.1530 3.6156 10.6957 9.1724 8.8987 9.4908 8.8675 5.4679 5.4821 5.9833 6.3270 6.2474 6.2493 6.2625 6.4126 6.3345 6.3439 6.4153 6.4351 6.5132 6.5096 6.5957 0.2822 0.8873 1.7847 1.2232 2.5076 8.4608 1.9152 1.7779 0.8680 0.4656 0.2684 2.5562 2.0100 1.4646 0.0809 3.4266 0.3646 1.9916 6.5250 2.6916 0.0080 2.7274 7.7315 12.1285 4.2301 7.7040 22.6007 11.4681 14.0977 0.0561 4.0979 0.4861 40.1221 2.3919 28.7564 17.1074 27.6763 53.8504 21.2042 12.1595 19.1984 2.2507 57.5612 2.8480 39.8971 6.0531 59.4068 2.1446 0.0619 90.2706 0.4444 44.3055 0.0280 4.2232 6.7008 4.5465 115.5037 82.7145 35.4963 0.0063 36.2163 35.8818 506.0028 579.1931 7.5485 210.5841 42.7138 101.5947 39.1951 0.3191 99.5069 128.6931 1.0750 86.3209 48.5405 9.4435 42.0946 18.5567 27.2410 23.8811 1.4470 230.2474 43.3970 0.8358 251.7095 1.9558 185.3203 21.9560 74.5634 21.0353 27.8393 0.2028 6.5604 3.4727 23.8001 11.2661 4.8348 32.9138 10.8723 20.4385 4.6236 11.2582 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.11 0.01 -0.01 0.07 0.00 0.01 -0.10 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 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