Gaussian 09 GINC-KIMIK2035 CBGUSER 000240753 EM64L-G09RevD.01 22-Jan-2018 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 238.17669999999987 0 1 AuxInfo=1/0/N:17,18,14,15,13,10,16,12,5,9,8,4,6,11,7,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:32OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s3s4;s6;s8;s7;s8;s10;s12s14;s11;s13;s16s17;s1s2s11;s5;s5;s9;s3;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13619.inp" -scrdir="/scratch/" chk=000240753.chk nprocshared=4 mem=7GB #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 000240753 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 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 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 32 19 7 9 23 5 6 9 8 20 21 7 10 12 11 13 22 14 24 16 19 15 25 17 26 15 27 28 18 29 18 30 31 1.3819 0.9949 1.213 1.4034 1.4112 0.9995 1.4869 1.4448 1.3883 1.5058 1.1125 1.1197 1.436 1.4081 1.4109 1.4092 1.4075 1.0744 1.3835 1.093 1.4087 1.4753 1.3828 1.0837 1.3933 1.089 1.4207 1.0878 1.0893 1.3918 1.0941 1.4016 1.0906 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 7 9 5 5 6 4 4 4 8 8 20 4 4 7 3 3 6 5 5 11 3 3 4 6 6 14 8 8 16 7 7 15 8 8 17 10 10 15 12 12 14 11 11 18 13 13 18 16 16 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 32 9 23 23 6 9 9 8 20 21 20 21 21 7 10 10 6 12 12 11 13 13 4 22 22 14 24 24 16 19 19 15 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 2 11 11 112.0429 108.4158 126.0982 125.4815 125.8423 126.5953 107.5571 111.1703 109.9831 109.9468 110.5677 110.7358 104.2243 106.962 134.0327 119.0052 107.6915 130.2514 122.0569 122.3779 118.9125 118.707 109.3733 121.4741 129.152 118.7796 119.6996 121.519 120.1242 121.3558 118.5186 117.074 121.0053 121.9207 120.7977 119.4014 119.8008 121.4381 120.0387 118.5231 121.6459 119.8739 118.4801 120.4485 119.1376 120.4138 120.3141 119.9345 119.7513 119.5999 120.2443 120.1556 118.162 111.041 130.7771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 32 32 9 9 23 23 7 7 23 23 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 20 20 21 21 4 4 10 10 4 4 7 7 3 3 6 6 5 5 13 13 5 5 11 11 6 6 24 24 8 8 19 19 8 8 16 16 7 7 25 25 8 8 26 26 10 10 27 27 11 11 29 29 13 13 30 30 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 7 7 7 7 9 9 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 2 11 6 12 6 12 4 22 4 22 8 20 21 8 20 21 7 10 7 10 3 22 3 22 11 13 11 13 11 13 3 12 3 12 14 24 14 24 15 25 15 25 16 19 16 19 17 26 17 26 15 27 15 27 18 29 18 29 1 2 1 2 14 28 14 28 18 30 18 30 12 28 12 28 17 31 17 31 16 31 16 31 -1.7183 179.7288 0.0068 -179.8543 -179.2531 0.8858 0.1005 -179.6409 179.3662 -0.3752 -112.2944 124.9059 10.6938 68.6462 -54.1535 -168.3657 -179.0411 0.8659 0.1669 -179.9262 179.0346 -1.2498 -0.1657 179.5499 91.1472 -88.2503 -146.3904 34.212 -31.3864 149.2161 -0.1061 179.7688 179.9704 -0.1547 -179.7213 0.7591 0.177 -179.3427 179.86 -0.1376 0.0161 -179.9815 -178.3469 2.0855 1.0518 -178.5158 178.9888 -0.8437 -0.431 179.7364 -0.0694 179.9387 179.4411 -0.5507 -1.0405 178.8033 178.5393 -1.6169 -154.9877 26.6971 25.4379 -152.8772 0.0972 -179.9493 -179.9053 0.0483 -0.2176 179.8829 179.6143 -0.2852 -0.0732 179.9726 179.9188 -0.0354 0.383 -179.7552 -179.4588 0.403 0.2447 -179.6172 -179.8556 0.2825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8965 LenP2D= 29706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.83D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00416 0.01033 0.01337 0.01439 0.01525 0.01635 0.01756 0.01841 0.01881 0.01932 0.01982 0.01986 0.02024 0.02058 0.02077 0.02100 0.02110 0.02130 0.02135 0.02155 0.02176 0.02270 0.02456 0.03247 0.03977 0.05415 0.06389 0.06571 0.10326 0.12985 0.15535 0.15717 0.15850 0.15994 0.15998 0.16000 0.16001 0.16010 0.16020 0.16058 0.16143 0.20340 0.21432 0.22014 0.22304 0.22634 0.22687 0.22891 0.24049 0.24591 0.24937 0.25052 0.25162 0.25927 0.31527 0.31988 0.32294 0.33808 0.34317 0.34733 0.34786 0.34887 0.34917 0.35014 0.35051 0.35290 0.35466 0.35661 0.36683 0.36772 0.38245 0.41085 0.41218 0.41487 0.42527 0.42954 0.43318 0.43567 0.45423 0.45954 0.46458 0.46684 0.47204 0.47774 0.47984 0.48539 0.49856 0.55038 0.90138 RFO step: Lambda=-1.64328195D-07. 1 2 3 0.00178720 0.00000128 0.00000000 0.00000066 0.00000040 0.00000040 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.66640 1.88022 2.37203 2.64476 2.65470 1.92193 2.86941 2.74606 2.63618 2.87988 2.09489 2.08486 2.72297 2.68338 2.66941 2.70724 2.67887 2.05675 2.66096 2.07060 2.68780 2.81767 2.66417 2.07122 2.66878 2.07176 2.69695 2.07066 2.07093 2.66084 2.06548 2.67108 2.07079 2.06942 1.88278 1.90585 2.19064 2.18642 2.20011 2.22146 1.86091 1.97263 1.90951 1.89080 1.89217 1.92223 1.87403 1.87626 2.33163 2.07523 1.86812 2.27851 2.13654 2.15700 2.06981 2.05519 1.91363 2.11269 2.25682 2.07651 2.10524 2.10139 2.09620 2.12042 2.06604 2.04908 2.12425 2.10985 2.12883 2.06507 2.08929 2.11427 2.08978 2.07912 2.11471 2.08482 2.08365 2.11154 2.06854 2.10309 2.09125 2.09259 2.09934 2.08332 2.09679 2.10306 2.09542 1.95649 2.23109 0.00248 -3.12004 0.00066 3.13605 -3.11682 0.01857 0.00031 -3.13303 3.11786 -0.01548 -2.76142 1.41160 -0.62627 0.42591 -1.68425 2.56106 -3.10209 0.05151 0.00152 -3.12806 3.10187 -0.04886 -0.00114 3.13132 1.33879 -1.74926 -2.82442 0.37072 -0.77870 2.41644 -0.00134 -3.13736 3.13032 -0.00570 3.13352 0.00222 0.00501 -3.12629 -3.13268 0.00677 0.00190 3.14135 -3.08200 0.09502 0.00646 -3.09970 3.09216 -0.04738 0.00097 -3.13856 -0.00083 -3.13739 3.13050 -0.00606 -0.00767 3.13918 3.09959 -0.03675 -2.89894 0.26355 0.27748 -2.84321 0.00247 3.14074 -3.13700 0.00127 -0.00736 3.13560 3.13215 -0.00807 -0.00306 -3.14133 3.13353 -0.00474 0.00125 -3.13530 3.13748 0.00093 0.00617 -3.14048 -3.13680 -0.00027 0.00004 -0.00002 -0.00006 0.00000 0.00006 0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00006 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00006 0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00006 0.00002 0.00005 0.00002 -0.00001 -0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00006 0.00001 0.00003 -0.00002 0.00004 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00008 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00017 0.00014 0.00002 0.00005 0.00000 0.00005 0.00006 -0.00007 -0.00010 0.00002 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0.00021 0.00001 -0.00018 0.00001 -0.00018 -0.00002 0.00000 -0.00010 -0.00001 0.00010 -0.00002 -0.00021 -0.00007 -0.00007 0.00000 0.00001 0.00004 -0.00003 -0.00008 -0.00001 0.00013 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00005 -0.00002 0.00005 -0.00002 -0.00023 0.00020 0.00002 0.00030 -0.00029 0.00018 0.00000 -0.00003 -0.00019 0.00003 -0.00020 0.00017 -0.00002 0.00014 -0.00012 0.00030 -0.00017 -0.00014 -0.00002 -0.00003 0.00006 -0.00006 -0.00010 0.00017 0.00004 0.00015 -0.00020 -0.00001 0.00005 -0.00004 0.00010 0.00015 -0.00025 -0.00006 0.00008 -0.00003 0.00009 -0.00006 -0.00003 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00009 -0.00013 0.00003 0.00011 0.00019 0.00009 -0.00030 0.00031 -0.00101 -0.00040 0.00001 0.00014 0.00072 0.00086 0.00015 0.00015 0.00044 0.00037 0.00037 0.00066 -0.00028 -0.00004 -0.00046 -0.00022 0.00009 -0.00006 0.00028 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-0.00009 -0.00014 0.00023 0.00005 -0.00002 -0.00005 -0.00001 0.00008 -0.00007 0.00009 0.00024 -0.00034 -0.00010 0.00013 -0.00004 0.00013 -0.00009 -0.00004 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00009 0.00010 0.00001 0.00010 -0.00010 0.00038 -0.00002 -0.00044 0.00026 -0.00139 -0.00069 0.00001 0.00031 0.00095 0.00126 -0.00074 -0.00085 -0.00047 -0.00020 -0.00030 0.00007 -0.00025 0.00012 -0.00069 -0.00032 -0.00005 -0.00038 0.00043 0.00009 0.00194 0.00205 0.00184 0.00196 0.00148 0.00159 0.00070 0.00007 0.00039 -0.00024 -0.00020 0.00005 0.00021 0.00046 -0.00072 -0.00033 0.00007 0.00046 0.00014 0.00077 0.00003 0.00066 0.00008 0.00015 0.00018 0.00025 -0.00001 0.00005 -0.00026 -0.00019 -0.00018 -0.00016 -0.00080 -0.00078 0.00043 -0.00002 0.00105 0.00061 0.00013 0.00016 -0.00025 -0.00023 -0.00023 -0.00010 -0.00031 -0.00018 -0.00017 -0.00019 -0.00023 -0.00026 0.00013 0.00025 0.00011 0.00023 0.00007 -0.00005 -0.00005 -0.00017 2.66636 1.88023 2.37199 2.64477 2.65486 1.92193 2.86919 2.74596 2.63607 2.87982 2.09493 2.08492 2.72295 2.68333 2.66943 2.70735 2.67880 2.05675 2.66100 2.07064 2.68783 2.81771 2.66420 2.07122 2.66879 2.07173 2.69695 2.07065 2.07094 2.66091 2.06547 2.67101 2.07079 2.06943 1.88285 1.90584 2.19070 2.18640 2.19970 2.22180 1.86096 1.97298 1.90923 1.89103 1.89223 1.92213 1.87374 1.87631 2.33134 2.07547 1.86808 2.27874 2.13636 2.15707 2.06984 2.05508 1.91359 2.11270 2.25686 2.07642 2.10510 2.10162 2.09626 2.12039 2.06599 2.04907 2.12434 2.10977 2.12892 2.06531 2.08895 2.11418 2.08991 2.07908 2.11484 2.08474 2.08360 2.11150 2.06855 2.10312 2.09125 2.09261 2.09932 2.08331 2.09670 2.10316 2.09543 1.95659 2.23099 0.00286 -3.12006 0.00021 3.13631 -3.11821 0.01788 0.00032 -3.13272 3.11882 -0.01422 -2.76216 1.41075 -0.62674 0.42572 -1.68456 2.56114 -3.10234 0.05163 0.00083 -3.12838 3.10182 -0.04924 -0.00071 3.13141 1.34073 -1.74721 -2.82257 0.37268 -0.77722 2.41803 -0.00064 -3.13729 3.13070 -0.00594 3.13332 0.00226 0.00522 -3.12584 -3.13340 0.00644 0.00197 -3.14138 -3.08187 0.09579 0.00649 -3.09904 3.09224 -0.04722 0.00115 -3.13831 -0.00084 -3.13734 3.13024 -0.00626 -0.00785 3.13902 3.09879 -0.03753 -2.89852 0.26353 0.27853 -2.84261 0.00261 3.14090 -3.13725 0.00105 -0.00759 3.13550 3.13184 -0.00825 -0.00323 -3.14153 3.13330 -0.00500 0.00137 -3.13506 3.13759 0.00116 0.00625 -3.14053 -3.13685 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000020 0.006710 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.383630e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 32 19 7 9 23 5 6 9 8 20 21 7 10 12 11 13 22 14 24 16 19 15 25 17 26 15 27 28 18 29 18 30 31 1.411 0.995 1.2552 1.3995 1.4048 1.017 1.5184 1.4532 1.395 1.524 1.1086 1.1033 1.4409 1.42 1.4126 1.4326 1.4176 1.0884 1.4081 1.0957 1.4223 1.491 1.4098 1.096 1.4123 1.0963 1.4272 1.0957 1.0959 1.4081 1.093 1.4135 1.0958 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 7 9 5 5 6 4 4 4 8 8 20 4 4 7 3 3 6 5 5 11 3 3 4 6 6 14 8 8 16 7 7 15 8 8 17 10 10 15 12 12 14 11 11 18 13 13 18 16 16 17 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 32 9 23 23 6 9 9 8 20 21 20 21 21 7 10 10 6 12 12 11 13 13 4 22 22 14 24 24 16 19 19 15 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 2 11 11 107.8754 109.197 125.5147 125.2726 126.0569 127.2804 106.6225 113.0235 109.4071 108.335 108.4135 110.1355 107.3737 107.5019 133.5928 118.902 107.0356 130.5487 122.4147 123.5869 118.5914 117.7538 109.643 121.0485 129.3065 118.9754 120.6211 120.4009 120.1035 121.4909 118.3755 117.4038 121.7108 120.8852 121.9727 118.3198 119.7074 121.139 119.7355 119.1249 121.1641 119.4516 119.3841 120.9822 118.5187 120.4984 119.8197 119.8966 120.2836 119.3656 120.1374 120.4964 120.0585 112.0988 127.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 32 32 9 9 23 23 7 7 23 23 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 20 20 21 21 4 4 10 10 4 4 7 7 3 3 6 6 5 5 13 13 5 5 11 11 6 6 24 24 8 8 19 19 8 8 16 16 7 7 25 25 8 8 26 26 10 10 27 27 11 11 29 29 13 13 30 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 19 19 7 7 7 7 9 9 9 9 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 2 11 6 12 6 12 4 22 4 22 8 20 21 8 20 21 7 10 7 10 3 22 3 22 11 13 11 13 11 13 3 12 3 12 14 24 14 24 15 25 15 25 16 19 16 19 17 26 17 26 15 27 15 27 18 29 18 29 1 2 1 2 14 28 14 28 18 30 18 30 12 28 12 28 17 31 17 31 16 31 16 0.1423 -178.7651 0.0376 179.6827 -178.5808 1.0642 0.0179 -179.5095 178.6405 -0.887 -158.2176 80.8787 -35.8825 24.4031 -96.5007 146.7381 -177.7369 2.9512 0.0871 -179.2247 177.724 -2.7992 -0.0651 179.4116 76.7067 -100.2252 -161.8271 21.2409 -44.6162 138.4518 -0.0767 -179.7572 179.354 -0.3265 179.5375 0.1269 0.2871 -179.1234 -179.4891 0.388 0.1088 -180.014 -176.5857 5.4441 0.3702 -177.6 177.1677 -2.7144 0.0556 -179.8265 -0.0474 -179.7592 179.3645 -0.3474 -0.4395 179.8615 177.5933 -2.1057 -166.0973 15.1001 15.8985 -162.9041 0.1416 179.9511 -179.7367 0.0729 -0.4216 179.6569 179.4589 -0.4626 -0.1754 -179.9851 179.5382 -0.2715 0.0714 -179.6396 179.7644 0.0534 0.3537 -179.9364 -179.7252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:17,18,14,15,13,10,16,12,5,9,8,4,6,11,7,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:32OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s3s4;s6;s8;s7;s8;s10;s12s14;s11;s13;s16s17;s1s2s11;s5;s5;s9;s3;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.227806 0.000000 6.249161 5.600728 0.000000 4.675579 3.604309 2.284408 0.000000 4.273182 2.943683 3.728095 1.486917 0.000000 4.671834 3.592462 2.292698 1.444760 2.610380 0.000000 5.720666 4.954809 1.403402 2.315150 3.758570 1.435993 0.000000 3.638629 3.053075 4.415355 2.468923 1.505808 3.587007 4.606711 0.000000 5.685054 4.920651 1.411169 1.388294 2.568961 2.285779 2.283029 3.200715 0.000000 4.374400 3.100720 3.615981 2.626395 3.299828 1.408063 2.450628 4.255495 3.678993 0.000000 2.355798 2.446462 5.210849 3.351194 2.554576 4.066838 5.150088 1.409179 4.215869 4.391075 0.000000 6.406337 5.744526 2.553213 3.665687 5.045955 2.490649 1.410883 5.892688 3.668498 2.867814 6.261490 0.000000 4.748834 4.434200 4.811256 3.279093 2.509547 4.596171 5.363892 1.407486 3.488161 5.486288 2.423257 6.723192 0.000000 5.200237 4.201521 4.153028 3.813690 4.662231 2.402553 2.770752 5.575206 4.619061 1.383452 5.608903 2.447874 6.777688 0.000000 6.155557 5.406578 3.739784 4.215447 5.379625 2.802456 2.382991 6.268824 4.613162 2.445960 6.427961 1.382797 7.307449 1.420724 0.000000 2.702369 3.611587 6.176877 4.566855 3.839370 5.316304 6.251226 2.441882 5.195742 5.680415 1.408701 7.335533 2.792367 6.815821 7.557488 0.000000 4.924628 5.157229 5.844004 4.508682 3.800083 5.724940 6.425427 2.435257 4.624514 6.554747 2.798030 7.730057 1.393307 7.797508 8.312542 2.414303 0.000000 4.078554 4.829694 6.458369 5.043430 4.326555 6.033213 6.818686 2.821408 5.371804 6.641088 2.430800 8.007044 2.424302 7.817626 8.426822 1.391822 1.401618 0.000000 1.381867 1.212991 5.507249 3.620283 2.983568 3.834520 5.058316 2.515086 4.757033 3.670926 1.475250 5.941157 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13230 0.85945 0.94850 0.88086 1.22370 1.07128 1.17248 0.46407 0.29584 0.38693 1.13242 0.85923 0.96773 0.85191 1.06178 1.21123 1.14582 0.30725 0.39637 0.31064 1.15911 0.83117 0.82560 0.72298 1.00748 1.00201 1.11590 0.19227 0.17163 0.38750 1.17427 0.81396 0.74677 0.34515 0.88625 0.89097 0.85116 -0.11122 -0.13026 0.10338 1.17413 0.81414 0.70975 0.78171 0.87192 0.95985 0.89480 0.10150 0.31123 0.16504 1.17429 0.81382 0.75066 0.46599 0.88310 0.92193 0.83166 -0.01897 -0.03964 0.13420 1.17433 0.81394 0.75942 0.31179 0.92279 0.81303 0.85707 -0.03762 0.02202 0.14392 1.17441 0.81377 0.76186 0.38164 0.86667 0.90257 0.81013 -0.02989 -0.11051 -0.00361 1.17432 0.81414 0.75001 0.51966 0.81833 0.95646 0.83282 0.14961 0.18333 0.21696 1.17433 0.81397 0.75208 0.54711 0.91396 0.91816 0.80613 0.10311 0.12970 0.23710 1.17426 0.81386 0.75112 0.45373 0.88358 0.88525 0.87563 0.01195 -0.01299 0.06718 1.17430 0.81414 0.74716 0.50971 0.89208 0.92758 0.83160 0.11186 0.11583 0.23481 1.17435 0.81402 0.75353 0.52954 0.87930 0.91435 0.84215 0.08746 0.17984 0.20648 1.17436 0.81412 0.75067 0.51948 0.89536 0.92317 0.81057 0.03960 0.16768 0.19338 1.17438 0.81416 0.75387 0.51275 0.90813 0.90523 0.80784 0.15189 -0.01840 0.20232 1.17438 0.81396 0.75613 0.55239 0.86719 0.93305 0.81719 0.08396 0.14424 0.18219 1.17441 0.81409 0.75838 0.51657 0.88019 0.91675 0.81744 0.12014 0.11472 0.12590 1.17436 0.81413 0.75344 0.52837 0.89187 0.89976 0.83830 0.16954 -0.01536 0.18672 1.17455 0.81372 0.80530 0.24131 0.81291 0.87100 0.79504 0.16271 0.14816 0.08532 0.50959 0.26328 0.49982 0.22005 0.52166 0.21350 0.50278 0.20026 0.51239 0.20898 0.52065 0.24790 0.51969 0.24430 0.52043 0.25519 0.51967 0.25845 0.51207 0.21584 0.51864 0.24947 0.51859 0.24383 0.47082 0.14759 1.0333 2.5963 1.5895 3.2148 -100.7188 -89.1942 -112.7845 -0.5994 -2.7499 -1.7780 0.1804 11.7050 -11.8854 -0.5994 -2.7499 -1.7780 22.8762 2.8581 -1.8523 -10.2614 19.2928 44.1825 9.2551 1.3405 25.8773 -16.1118 -4316.4273 -1312.1910 -512.5230 95.5434 -46.2811 -2.6488 4.7307 -45.3716 41.5387 -912.3698 -853.6914 -356.9266 53.0703 -48.9009 7.3401 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 0 238.17669999999987 AuxInfo=1/0/N:17,18,14,15,13,10,16,12,5,9,8,4,6,11,7,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:32OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s3s4;s6;s8;s7;s8;s10;s12s14;s11;s13;s16s17;s1s2s11;s5;s5;s9;s3;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311005 0.000000 5.757496 4.919660 0.000000 4.698323 3.303547 2.288467 0.000000 4.422852 2.910482 3.764559 1.518426 0.000000 5.476853 3.796280 2.283994 1.453151 2.648530 0.000000 6.075769 4.777918 1.399544 2.333958 3.807391 1.440933 0.000000 3.738468 3.031898 4.383808 2.537353 1.523966 3.902174 4.816595 0.000000 4.920151 4.124003 1.404808 1.395007 2.611080 2.284182 2.285865 3.020276 0.000000 6.106063 4.079981 3.619437 2.640763 3.332457 1.419986 2.463831 4.753544 3.689190 0.000000 2.407714 2.468743 4.885865 3.328728 2.605840 4.558545 5.361307 1.432611 3.638006 5.379528 0.000000 7.138938 5.786387 2.554329 3.686743 5.096383 2.500777 1.412592 6.189623 3.672524 2.884895 6.680033 0.000000 4.836685 4.431071 5.030543 3.455260 2.529780 4.875559 5.661082 1.417597 3.633697 5.802196 2.439959 7.061748 0.000000 7.144411 5.196331 4.176150 3.854034 4.721559 2.436479 2.798713 6.116830 4.650516 1.408121 6.672668 2.471194 7.154930 0.000000 7.604508 5.944893 3.766707 4.257779 5.445145 2.834096 2.411682 6.722712 4.644184 2.469415 7.231426 1.409817 7.694887 1.427163 0.000000 2.721496 3.680483 5.860998 4.583506 3.896024 5.878252 6.540926 2.473740 4.609705 6.778811 1.422324 7.876427 2.806249 8.056718 8.537084 0.000000 5.004256 5.203825 5.987803 4.679567 3.848054 6.127906 6.791038 2.474724 4.613721 7.116543 2.833399 8.203579 1.412260 8.457584 8.931686 2.435674 0.000000 4.124218 4.903007 6.356423 5.145684 4.387529 6.556975 7.178199 2.865895 5.033867 7.540131 2.463232 8.568932 2.444934 8.857606 9.309513 1.408057 1.413476 0.000000 1.410997 1.255224 4.979411 3.515019 3.056921 4.367858 5.185139 2.550924 4.004413 4.965634 1.491045 6.336517 3.824115 6.134225 6.731015 2.502395 4.322987 3.807664 0.000000 5.467474 3.922496 4.263876 2.157123 1.108570 3.098861 4.257926 2.149112 3.170267 3.626690 3.467990 5.486443 2.594330 4.982982 5.762976 4.613709 4.000642 4.833191 4.094117 0.000000 4.217250 2.284283 4.383858 2.139335 1.103259 2.808188 4.142304 2.167307 3.408718 3.060393 2.829702 5.281947 3.349580 4.450381 5.383014 4.207741 4.572622 4.919663 2.814797 1.782278 0.000000 4.877349 4.531126 2.176062 2.248161 3.026818 3.353213 3.311857 2.900922 1.088386 4.739841 3.433226 4.654753 3.197955 5.737696 5.703403 4.107021 3.924593 4.329528 4.104700 3.541896 3.948976 0.000000 6.299911 5.739257 1.017042 3.263984 4.696096 3.268622 2.155651 5.146958 2.158234 4.548877 5.555883 2.919071 5.668835 4.935265 4.282171 6.374390 6.480099 6.801335 5.685424 5.179128 5.359673 2.555545 0.000000 6.038855 3.823326 4.475227 2.982100 3.147511 2.191341 3.465845 4.593668 4.255583 1.095715 5.237606 3.980501 5.660139 2.178292 3.462266 6.657307 6.990880 7.422056 4.813401 3.344989 2.596739 5.220353 5.454569 0.000000 7.781420 6.652470 2.901512 4.527693 6.001776 3.498748 2.196442 6.978165 4.224101 3.980924 7.415506 1.096043 7.775256 3.467405 2.185241 8.518863 8.835685 9.173993 7.101264 6.398870 6.271223 5.077167 2.879698 5.076498 0.000000 5.824176 5.128965 5.100571 3.558844 2.693493 4.881438 5.666265 2.164733 3.783364 5.757432 3.430880 7.025835 1.096326 7.078998 7.624435 3.902563 2.175084 3.437058 4.709238 2.309192 3.602973 3.446833 5.748618 5.615549 7.743164 0.000000 7.810606 5.750252 5.270840 4.787755 5.459921 3.432094 3.894221 6.890787 5.692277 2.171186 7.429307 3.452142 7.951967 1.095746 2.181676 8.837330 9.276762 9.673091 6.803222 5.652241 5.030972 6.774334 6.026402 2.506104 4.358000 7.855865 0.000000 8.538361 6.904972 4.698790 5.352070 6.532557 3.929768 3.410366 7.815687 5.681966 3.452335 8.293969 2.169762 8.788681 2.184619 1.095887 9.594011 10.022912 10.388453 7.728770 6.826176 6.431080 6.722036 5.076266 4.354215 2.511310 8.701482 2.498194 0.000000 2.312376 3.909390 6.480887 5.354833 4.770107 6.544428 7.144154 3.453844 5.342881 7.400269 2.168445 8.414390 3.899113 8.615675 9.065398 1.093007 3.431993 2.177025 2.676296 5.578518 4.934952 4.864300 6.934089 7.289032 9.017370 4.995420 9.371526 10.086959 0.000000 6.068575 6.282915 6.689828 5.507040 4.706147 6.947065 7.554844 3.460142 5.354494 7.952079 3.929153 8.960584 2.176702 9.282057 9.726171 3.432348 1.095816 2.181948 5.418671 4.664781 5.489124 4.592571 7.111611 7.832582 9.551406 2.501775 10.107125 10.811558 4.344616 0.000000 4.741211 5.833283 7.269950 6.203100 5.482446 7.612165 8.166871 3.960976 5.990552 8.618493 3.453959 9.549433 3.441053 9.923422 10.337063 2.174900 2.183617 1.095088 4.676480 5.904703 5.998839 5.200478 7.626838 8.508987 10.102796 4.346375 10.747481 11.408627 2.512596 2.521816 0.000000 0.994972 2.349267 6.081222 5.097091 4.925156 5.640882 6.224059 4.484372 5.411799 6.101101 3.256891 7.140728 5.686832 7.013041 7.484171 3.704074 5.955963 5.110398 1.960288 5.992776 4.546118 5.521313 6.631647 6.028140 7.784362 6.625675 7.594482 8.346303 3.255573 7.030700 5.719740 0.000000 0.7659275 0.2245278 0.2033277 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= 210 210 210 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8839 LenP2D= 29107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.52D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.320701224795 -821.431455279603 -0.110754054808 -821.525920022212 -0.094464742609 -820.818553927753 0.707366094458 -821.578587859891 -0.760033932138 -821.641723716373 -0.063135856482 -821.646818982532 -0.005095266159 -821.647182068808 -0.000363086276 -821.647216019155 -0.000033950347 -821.647231223747 -0.000015204592 -821.647212962229 0.000018261518 -821.647213357695 -0.000000395466 -821.647213270413 0.000000087281 -821.647213543627 -0.000000273214 -821.647213565933 -0.000000022306 -821.647213566806 -0.000000000872 -821.647213566926 -0.000000000120 -821.647213566917 0.000000000008 -821.647213567 18 8.184168848203e+02 -4.588496171758e+03 1.611870467052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06521742e-01 1.02146220e+00 6.25344001e-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 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 0.008028076 -0.009700410 0.027835786 -0.036762488 -0.015140600 -0.056569758 0.010185660 -0.018100150 -0.010222593 -0.009790939 0.001877701 0.000644026 0.000786039 -0.011577034 -0.024640528 -0.000524258 0.012708236 0.004613305 0.000023519 0.005591440 0.002310613 0.001678222 0.001806318 -0.012420388 -0.012312158 -0.003056171 0.004956961 0.013715169 -0.003809263 -0.009085294 -0.001077181 -0.000960035 0.000928155 0.009142169 0.016103778 0.000439839 -0.003165789 0.001612993 -0.001998251 -0.012435310 -0.006560038 0.003655152 -0.009042289 -0.016094608 -0.000421289 0.002347578 -0.010244405 0.007811859 0.008292187 0.009345018 0.002383565 0.007749131 0.000929111 0.005274501 0.026707367 0.006004990 0.037584967 0.002911971 0.000983460 0.004806091 0.002124823 0.009965128 0.006398204 0.005346971 0.008537358 -0.000106817 -0.006310834 0.013200715 0.007175751 -0.000710924 -0.001432753 -0.000271128 -0.005823983 0.004578474 0.004124874 -0.001253328 0.003190467 -0.003452527 -0.001441908 -0.005173001 -0.001013292 -0.004332833 -0.000871654 0.001849312 -0.000504343 0.000460561 -0.000659569 0.002346011 0.003057469 0.000045978 0.003853637 -0.000360112 0.002591278 0.000250036 0.003127017 -0.004568782 0.056569758 0.011275226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.659244811249 -821.659271581869 -0.000026770619 -821.659270841526 0.000000740342 -821.659271791192 -0.000000949665 -821.659271797537 -0.000000006346 -821.659271816963 -0.000000019426 -821.659271817569 -0.000000000606 -821.659271817635 -0.000000000066 -821.659271817664 -0.000000000029 -821.659271818 9 8.175736095425e+02 -4.529169642485e+03 1.582705481592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.806021 -18.763043 -14.036149 -10.036623 -9.932453 -9.932147 -9.930008 -9.923792 -9.921611 -9.918131 -9.916522 -9.914215 -9.900022 -9.898424 -9.896577 -9.893863 -9.893154 -9.891672 -9.888213 -1.012295 -0.930468 -0.889298 -0.794536 -0.753648 -0.728919 -0.704848 -0.694209 -0.659115 -0.648148 -0.626479 -0.597052 -0.557504 -0.555461 -0.534898 -0.521526 -0.498003 -0.479193 -0.473442 -0.437485 -0.428729 -0.422876 -0.414562 -0.409874 -0.397811 -0.392622 -0.383267 -0.376128 -0.371874 -0.366592 -0.356547 -0.347390 -0.345575 -0.334517 -0.324693 -0.317616 -0.311300 -0.300118 -0.286774 -0.285911 -0.272534 -0.241062 -0.234549 -0.231202 -0.227040 -0.192404 -0.171143 -0.089280 -0.046610 -0.036074 -0.002959 -0.002151 0.031749 0.042782 0.055205 0.093591 0.094078 0.111054 0.113380 0.117704 0.125715 0.128161 0.131942 0.139013 0.142821 0.151585 0.154514 0.161976 0.168152 0.172973 0.177179 0.194359 0.200521 0.207421 0.218015 0.222564 0.226670 0.237201 0.255482 0.261070 0.269853 0.273521 0.275796 0.283560 0.292377 0.293223 0.298463 0.306063 0.312154 0.329866 0.335311 0.342471 0.350023 0.352116 0.356670 0.362392 0.365979 0.371058 0.376105 0.378403 0.381179 0.388297 0.390122 0.402869 0.405282 0.410302 0.414681 0.415056 0.426661 0.436129 0.442741 0.451107 0.456328 0.468910 0.471624 0.481308 0.483523 0.513618 0.527162 0.533074 0.535817 0.545136 0.570395 0.576263 0.598610 0.602714 0.604524 0.608365 0.621360 0.621867 0.633409 0.640163 0.659939 0.668004 0.698352 0.711297 0.733100 0.738314 0.768878 0.772241 0.801674 0.809209 0.829223 0.832410 0.842207 0.853291 0.902290 0.912188 0.917294 0.926117 0.934697 0.942991 0.968549 0.982192 0.991961 1.008952 1.020627 1.038612 1.043424 1.100412 1.117306 1.133311 1.141060 1.157387 1.167271 1.187825 1.219543 1.226983 1.239228 1.299782 1.313148 1.318840 1.416263 1.461162 1.478260 1.499448 1.615739 1.748904 22.267946 22.366790 22.490666 22.526601 22.567658 22.571309 22.587172 22.590953 22.654464 22.663200 22.684406 22.694365 22.698282 22.757118 22.773908 22.806715 31.508517 41.465627 41.557865 29.116239 29.116754 22.045382 15.956313 15.954976 15.953796 15.954199 15.955440 15.955700 15.954122 15.955610 15.954483 15.955630 15.955434 15.954708 15.952443 15.956788 15.955061 15.956309 2.500598 2.852943 1.820988 1.499836 1.556024 1.530380 1.645444 1.621405 1.673011 1.650762 1.605582 1.682437 1.475269 1.498104 1.611650 1.620226 1.448975 1.292667 1.393495 1.485495 1.497384 1.344579 1.342231 1.987315 1.421061 1.461730 1.415858 1.259799 1.217803 1.358937 1.358319 1.374462 1.623664 1.818539 1.225780 1.393459 1.463165 1.469113 1.442725 1.126067 2.371938 1.313619 1.199167 1.475811 2.164777 1.272098 1.362728 1.809862 1.434802 1.426086 1.771296 1.718687 1.548545 1.587184 1.237739 1.376479 1.686154 1.201454 1.280497 1.359781 1.432915 1.424956 1.447389 1.261523 1.489496 1.738975 1.253423 1.127948 1.476861 1.336145 1.412112 1.407074 1.425115 1.084315 1.519128 1.369894 1.313285 1.304497 1.314931 1.357338 1.340996 1.491712 1.501792 1.470039 1.680349 1.536505 1.569351 1.607922 2.151756 1.603217 1.662386 1.538130 1.644140 1.602987 1.836418 1.810587 1.832444 1.961449 1.946536 1.534654 1.618180 1.811769 1.802925 1.795384 1.892723 1.792963 1.766605 1.757452 2.077871 2.089615 1.958167 2.028816 2.245174 1.959261 2.180477 2.164025 1.826405 2.474025 1.948227 2.170276 1.932065 2.014137 1.811427 2.245772 1.971379 1.983737 2.407140 2.140782 2.869419 2.504370 2.822328 2.860756 2.356375 2.356307 2.818749 2.636961 2.461768 2.638323 2.419784 2.298876 2.726052 2.404306 2.721113 2.908646 2.676428 2.610002 2.886786 2.764922 2.882518 2.877444 2.802826 2.948217 2.941203 2.917066 2.895096 2.922870 2.969344 2.818297 2.963917 2.792310 2.901922 2.655051 2.619279 2.722786 2.844383 2.826267 2.934652 2.745749 2.826247 2.775831 2.820686 2.857056 2.831520 3.047387 3.238074 3.353390 4.794344 5.236212 57.411988 57.407314 57.404812 57.407269 57.404920 57.403673 57.407271 57.405877 57.405026 57.397283 57.403984 57.392829 57.392346 57.390867 57.383729 57.381548 80.072028 105.853109 105.840407 8.175736095425D+02 PT5917S 2018-01-22T07:38:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 -0.435412 -0.244390 -0.415642 0.429569 -0.784071 0.082975 0.219306 0.432956 -0.415639 -0.395633 0.096428 -0.359052 -0.381006 -0.288388 -0.212157 -0.324688 -0.238585 -0.241129 0.089992 0.227122 0.280130 0.264843 0.296958 0.278640 0.231451 0.236015 0.224387 0.221883 0.272087 0.231881 0.237581 0.381586 0.00000 -9.93215 -9.93001 -9.92379 -9.92161 -9.91813 -9.91652 -9.91421 -9.90002 -9.89842 -9.89658 -9.89386 -9.89315 -9.89167 -9.88821 -1.01229 -0.93047 -0.88930 -0.79454 -0.75365 -0.72892 -0.70485 -0.69421 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0.86344 -0.14312 0.04190 0.02461 1.17418 0.81413 0.71548 0.75093 0.85113 0.95827 0.89800 0.08932 0.23939 0.17803 1.17430 0.81384 0.74941 0.48172 0.89969 0.86577 0.86104 -0.08702 0.06213 0.05947 1.17433 0.81395 0.75991 0.31122 0.91820 0.82674 0.84722 -0.09246 0.10380 0.10209 1.17445 0.81382 0.75822 0.41865 0.88328 0.85307 0.82269 -0.07194 -0.01104 -0.07072 1.17434 0.81414 0.74868 0.54332 0.83709 0.88797 0.87377 0.12474 0.21295 0.18955 1.17437 0.81404 0.75035 0.55407 0.91899 0.84554 0.85053 0.09711 0.17868 0.20993 1.17432 0.81387 0.74873 0.49030 0.89082 0.85306 0.87155 -0.04202 0.06961 0.03894 1.17433 0.81417 0.74590 0.52655 0.90114 0.86353 0.86673 0.05915 0.19089 0.20830 1.17439 0.81404 0.75345 0.54472 0.88749 0.86645 0.86156 0.08903 0.17643 0.24561 1.17440 0.81416 0.75121 0.52508 0.90949 0.85152 0.84714 0.02739 0.19465 0.16538 1.17441 0.81419 0.75377 0.52428 0.92837 0.83585 0.83699 0.13382 0.10801 0.10856 1.17441 0.81397 0.75527 0.57122 0.87736 0.87053 0.85582 0.08496 0.13764 0.18995 1.17444 0.81411 0.75818 0.53117 0.88744 0.86902 0.83953 0.09136 0.16949 0.10076 1.17440 0.81415 0.75313 0.54322 0.90353 0.85916 0.84864 0.15913 0.06905 0.11154 1.17465 0.81374 0.80295 0.28212 0.81025 0.85189 0.77136 0.14962 0.16352 0.09976 0.51185 0.26800 0.50480 0.23338 0.51393 0.21508 0.49452 0.20426 0.51590 0.25292 0.51521 0.25995 0.51571 0.23780 0.51647 0.26507 0.51636 0.26474 0.51185 0.21009 0.51551 0.25231 0.51521 0.25047 0.47251 0.14481 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 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 -0.442943 -0.245634 -0.421584 0.347816 -0.668863 0.119644 0.235005 0.429519 -0.406543 -0.393605 0.090819 -0.350681 -0.413169 -0.260412 -0.218257 -0.331122 -0.235498 -0.235940 0.080160 0.220143 0.261826 0.270984 0.301218 0.231185 0.224845 0.246489 0.218454 0.218898 0.278065 0.232181 0.234323 0.382678 0.00000 6.33967322e-01 9.52261974e-01 6.83498990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6114 2.4204 1.7373 3.3872 -99.8328 -101.4115 -102.9339 1.0558 -3.2231 1.8542 1.5600 -0.0188 -1.5412 1.0558 -3.2231 1.8542 18.9353 -6.7077 -10.8538 11.7718 20.8980 19.4623 -2.2347 -7.7696 22.2182 -33.9062 -5063.4315 -1072.8014 -744.9045 150.0674 -203.1683 -22.2302 16.0298 -251.1851 55.9518 -1055.3324 -1049.0335 -222.2785 89.3816 -92.3337 -8.9190 0 -821.6592718 7.216E-9 2.965E-5 1.1598066,-0.0139842,-1.1458224,0.7849833,-2.3963098,1.3785721 C01 [X(C16H13N1O2)] 0.6339673 0.952262 0.683499 @ -0.000006937 -0.000034279 0.000035867 0.000028693 0.000061411 0.000006955 -0.000045902 -0.000006026 0.000007807 0.000043028 0.000030392 0.000034081 -0.000035067 0.000031072 0.000101788 -0.000031252 0.000050981 -0.000038821 0.000042372 -0.000019320 0.000086144 -0.000031044 -0.000011547 -0.000043230 0.000035085 -0.000018589 -0.000065576 0.000017700 0.000021142 -0.000040676 -0.000007610 0.000006459 0.000033449 -0.000015689 -0.000021990 0.000009264 -0.000027866 -0.000027036 0.000012551 -0.000017772 -0.000014609 -0.000020527 0.000015434 0.000011119 -0.000010259 0.000032414 -0.000014732 0.000035930 -0.000000098 0.000003789 -0.000001052 0.000011066 0.000027218 -0.000020246 -0.000027077 -0.000082940 -0.000088565 -0.000014007 -0.000027087 -0.000022157 -0.000002323 -0.000017171 -0.000033838 0.000001169 -0.000008726 0.000016503 -0.000002282 0.000023402 -0.000012635 0.000029845 0.000000247 0.000001646 -0.000006982 0.000002953 -0.000003564 0.000028812 0.000024050 0.000021850 -0.000010762 0.000011642 -0.000004094 -0.000006362 0.000006138 -0.000010953 -0.000012044 -0.000001123 -0.000005090 0.000008373 -0.000000475 0.000011718 0.000002159 -0.000012385 0.000015316 0.000004923 0.000006017 -0.000009588 238.17669999999987 AuxInfo=1/0/N:17,18,14,15,13,10,16,12,5,9,8,4,6,11,7,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:32OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s3s4;s6;s8;s7;s8;s10;s12s14;s11;s13;s16s17;s1s2s11;s5;s5;s9;s3;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240753 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:17,18,14,15,13,10,16,12,5,9,8,4,6,11,7,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:32OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s3s4;s6;s8;s7;s8;s10;s12s14;s11;s13;s16s17;s1s2s11;s5;s5;s9;s3;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14651.inp" -scrdir="/scratch/" chk=000240753-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 000240753 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 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 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 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 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| 0.000207 0.000068 0.089215 0.030620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.143249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.2312637013 216 508 216 66 66 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 32 32 32 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 0 238.17669999999987 AuxInfo=1/0/N:17,18,14,15,13,10,16,12,5,9,8,4,6,11,7,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:32OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s3s4;s6;s8;s7;s8;s10;s12s14;s11;s13;s16s17;s1s2s11;s5;s5;s9;s3;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311005 0.000000 5.757496 4.919661 0.000000 4.698323 3.303547 2.288467 0.000000 4.422851 2.910482 3.764559 1.518426 0.000000 5.476853 3.796281 2.283994 1.453152 2.648530 0.000000 6.075769 4.777919 1.399544 2.333958 3.807391 1.440933 0.000000 3.738467 3.031898 4.383808 2.537353 1.523965 3.902174 4.816595 0.000000 4.920150 4.124003 1.404808 1.395006 2.611080 2.284182 2.285864 3.020276 0.000000 6.106063 4.079982 3.619437 2.640764 3.332456 1.419986 2.463832 4.753543 3.689190 0.000000 2.407714 2.468743 4.885865 3.328728 2.605840 4.558545 5.361307 1.432611 3.638006 5.379528 0.000000 7.138938 5.786387 2.554329 3.686743 5.096382 2.500776 1.412592 6.189623 3.672524 2.884895 6.680033 0.000000 4.836686 4.431072 5.030544 3.455260 2.529780 4.875560 5.661082 1.417598 3.633698 5.802197 2.439959 7.061749 0.000000 7.144411 5.196332 4.176150 3.854035 4.721559 2.436478 2.798713 6.116830 4.650516 1.408121 6.672668 2.471193 7.154930 0.000000 7.604508 5.944893 3.766708 4.257779 5.445144 2.834095 2.411682 6.722712 4.644184 2.469415 7.231426 1.409817 7.694888 1.427162 0.000000 2.721496 3.680483 5.860998 4.583506 3.896024 5.878252 6.540926 2.473740 4.609705 6.778811 1.422324 7.876427 2.806249 8.056718 8.537083 0.000000 5.004256 5.203825 5.987804 4.679567 3.848055 6.127907 6.791039 2.474724 4.613722 7.116543 2.833400 8.203579 1.412260 8.457585 8.931687 2.435673 0.000000 4.124218 4.903007 6.356423 5.145684 4.387529 6.556975 7.178199 2.865895 5.033867 7.540131 2.463232 8.568932 2.444934 8.857606 9.309513 1.408057 1.413476 0.000000 1.410997 1.255224 4.979412 3.515019 3.056920 4.367858 5.185140 2.550924 4.004413 4.965634 1.491045 6.336517 3.824115 6.134225 6.731015 2.502395 4.322987 3.807663 0.000000 5.467474 3.922497 4.263877 2.157123 1.108571 3.098861 4.257926 2.149112 3.170267 3.626689 3.467990 5.486443 2.594330 4.982982 5.762975 4.613709 4.000643 4.833191 4.094117 0.000000 4.217250 2.284284 4.383859 2.139336 1.103259 2.808189 4.142304 2.167306 3.408719 3.060393 2.829702 5.281947 3.349581 4.450381 5.383013 4.207741 4.572622 4.919662 2.814797 1.782278 0.000000 4.877349 4.531127 2.176063 2.248161 3.026818 3.353214 3.311857 2.900922 1.088387 4.739842 3.433226 4.654754 3.197955 5.737696 5.703404 4.107020 3.924592 4.329527 4.104700 3.541896 3.948977 0.000000 6.299910 5.739256 1.017041 3.263983 4.696095 3.268621 2.155651 5.146957 2.158233 4.548878 5.555882 2.919071 5.668835 4.935265 4.282171 6.374389 6.480098 6.801334 5.685424 5.179128 5.359673 2.555545 0.000000 6.038855 3.823327 4.475227 2.982101 3.147511 2.191341 3.465846 4.593667 4.255583 1.095715 5.237606 3.980501 5.660139 2.178292 3.462265 6.657307 6.990881 7.422056 4.813402 3.344989 2.596739 5.220354 5.454569 0.000000 7.781420 6.652470 2.901511 4.527693 6.001775 3.498748 2.196442 6.978164 4.224100 3.980925 7.415505 1.096044 7.775256 3.467405 2.185242 8.518863 8.835686 9.173992 7.101263 6.398870 6.271223 5.077167 2.879698 5.076498 0.000000 5.824176 5.128965 5.100571 3.558843 2.693493 4.881438 5.666264 2.164733 3.783364 5.757431 3.430880 7.025835 1.096326 7.078997 7.624435 3.902563 2.175085 3.437058 4.709238 2.309192 3.602972 3.446832 5.748617 5.615549 7.743163 0.000000 7.810606 5.750251 5.270840 4.787755 5.459921 3.432093 3.894222 6.890786 5.692277 2.171186 7.429307 3.452142 7.951967 1.095746 2.181675 8.837329 9.276763 9.673090 6.803222 5.652241 5.030972 6.774334 6.026402 2.506104 4.358001 7.855865 0.000000 8.538361 6.904972 4.698790 5.352070 6.532557 3.929768 3.410367 7.815687 5.681966 3.452335 8.293969 2.169762 8.788682 2.184619 1.095888 9.594011 10.022913 10.388453 7.728770 6.826176 6.431080 6.722037 5.076266 4.354215 2.511310 8.701482 2.498194 0.000000 2.312375 3.909390 6.480887 5.354833 4.770107 6.544428 7.144154 3.453845 5.342881 7.400269 2.168445 8.414390 3.899114 8.615675 9.065397 1.093008 3.431993 2.177025 2.676296 5.578519 4.934952 4.864300 6.934089 7.289033 9.017370 4.995421 9.371526 10.086959 0.000000 6.068575 6.282915 6.689828 5.507040 4.706148 6.947066 7.554844 3.460143 5.354495 7.952079 3.929154 8.960584 2.176702 9.282057 9.726171 3.432348 1.095816 2.181948 5.418671 4.664782 5.489125 4.592571 7.111611 7.832582 9.551406 2.501776 10.107125 10.811558 4.344617 0.000000 4.741211 5.833283 7.269950 6.203100 5.482446 7.612165 8.166871 3.960977 5.990552 8.618493 3.453959 9.549433 3.441054 9.923422 10.337063 2.174900 2.183617 1.095088 4.676480 5.904704 5.998840 5.200478 7.626838 8.508988 10.102796 4.346375 10.747481 11.408628 2.512597 2.521816 0.000000 0.994972 2.349267 6.081222 5.097092 4.925156 5.640883 6.224059 4.484372 5.411799 6.101102 3.256890 7.140729 5.686832 7.013042 7.484171 3.704074 5.955963 5.110397 1.960288 5.992777 4.546118 5.521313 6.631647 6.028140 7.784363 6.625674 7.594482 8.346303 3.255573 7.030700 5.719740 0.000000 C16H13NO2 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 0 238.17669999999987 AuxInfo=1/0/N:17,18,14,15,13,10,16,12,5,9,8,4,6,11,7,19,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:32OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s3s6;s5;s3s4;s6;s8;s7;s8;s10;s12s14;s11;s13;s16s17;s1s2s11;s5;s5;s9;s3;s10;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7659275 0.2245278 0.2033277 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= 9870 NPrTT= 51159 LenC2= 8839 LenP2D= 29107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.52D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.342503194019 -821.442270080412 -0.099766886393 -821.490681063000 -0.048410982587 -820.994602260309 0.496078802691 -821.619516269160 -0.624914008851 -821.654306799389 -0.034790530229 -821.658950187182 -0.004643387793 -821.659127864897 -0.000177677715 -821.659167287409 -0.000039422512 -821.659172485761 -0.000005198352 -821.659216243987 -0.000043758227 -821.659216424381 -0.000000180393 -821.659216464933 -0.000000040552 -821.659216648646 -0.000000183713 -821.659216681498 -0.000000032852 -821.659216681944 -0.000000000446 -821.659216682051 -0.000000000107 -821.659216682052 0.000000000000 -821.659216682 18 8.175738994636e+02 -4.529170240512e+03 1.582705860665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 5.16D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.34D+02 2.25D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 6.13D-01 8.43D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 4.04D-04 1.27D-03. 77 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 6.37D-08 2.10D-05. 12 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 6.29D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 2.18D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.821 37.177 156.325 -15.837 -6.108 141.078 451.950 95.369 312.038 -59.383 -33.494 307.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2375S 2018-01-22T07:48:29.000+01:00 -18.80602 -18.76305 -14.03615 -10.03662 -9.93244 -9.93214 -9.93000 -9.92379 -9.92161 -9.91813 -9.91652 -9.91420 -9.90002 -9.89842 -9.89657 -9.89387 -9.89315 -9.89166 -9.88820 -1.01229 -0.93047 -0.88930 -0.79453 -0.75364 -0.72891 -0.70485 -0.69421 -0.65912 -0.64815 -0.62648 -0.59705 -0.55750 -0.55546 -0.53489 -0.52152 -0.49800 -0.47919 -0.47344 -0.43748 -0.42872 -0.42287 -0.41456 -0.40987 -0.39781 -0.39262 -0.38327 -0.37613 -0.37187 -0.36659 -0.35655 -0.34739 -0.34557 -0.33452 -0.32469 -0.31761 -0.31130 -0.30011 -0.28677 -0.28591 -0.27253 -0.24106 -0.23455 -0.23120 -0.22704 -0.19240 -0.17114 -0.08928 -0.04660 -0.03607 -0.00296 -0.00215 0.03175 0.04279 0.05520 0.09361 0.09408 0.11107 0.11339 0.11771 0.12572 0.12817 0.13195 0.13902 0.14283 0.15158 0.15452 0.16198 0.16815 0.17297 0.17717 0.19436 0.20054 0.20744 0.21804 0.22258 0.22667 0.23721 0.25554 0.26109 0.26987 0.27352 0.27582 0.28358 0.29239 0.29327 0.29848 0.30608 0.31216 0.32987 0.33529 0.34248 0.35004 0.35213 0.35665 0.36239 0.36599 0.37106 0.37612 0.37841 0.38121 0.38831 0.39012 0.40285 0.40529 0.41033 0.41469 0.41507 0.42665 0.43614 0.44275 0.45112 0.45633 0.46890 0.47162 0.48131 0.48352 0.51362 0.52717 0.53309 0.53583 0.54513 0.57039 0.57627 0.59861 0.60270 0.60452 0.60838 0.62137 0.62186 0.63339 0.64015 0.65995 0.66800 0.69834 0.71130 0.73309 0.73831 0.76886 0.77224 0.80167 0.80922 0.82922 0.83241 0.84219 0.85333 0.90231 0.91220 0.91730 0.92613 0.93472 0.94301 0.96856 0.98220 0.99196 1.00896 1.02066 1.03859 1.04342 1.10040 1.11730 1.13332 1.14108 1.15740 1.16728 1.18787 1.21953 1.22699 1.23924 1.29979 1.31315 1.31884 1.41627 1.46117 1.47826 1.49944 1.61574 1.74892 22.26795 22.36680 22.49067 22.52661 22.56766 22.57131 22.58718 22.59096 22.65447 22.66321 22.68441 22.69437 22.69829 22.75712 22.77391 22.80672 31.50852 41.46562 41.55786 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 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 -0.442952 -0.245619 -0.421615 0.347722 -0.668814 0.119672 0.235105 0.429691 -0.406438 -0.393552 0.090974 -0.350799 -0.413203 -0.260423 -0.218267 -0.331202 -0.235561 -0.235965 0.080090 0.220147 0.261797 0.270879 0.301216 0.231171 0.224866 0.246485 0.218458 0.218889 0.278059 0.232201 0.234310 0.382678 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 O O N C C C C C C C C C C C C C C C C -0.060275 -0.245619 -0.120399 0.347722 -0.186869 0.119672 0.235105 0.429691 -0.135559 -0.162381 0.090974 -0.125934 -0.166718 -0.041965 0.000623 -0.053143 -0.003360 -0.001655 0.080090 0.00000 -6.79069801e-01 -7.61576223e-01 8.57097211e-01 2.51820586e+02 3.71766686e+01 1.56324670e+02 -1.58373869e+01 -6.10810815e+00 1.41077911e+02 -0.0006 -0.0005 0.0003 2.2243 3.4191 7.8837 10.7035 24.5406 41.4818 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 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 10.6278 24.2358 41.4798 63.5046 122.3142 127.2968 152.6001 218.9172 235.7776 247.3005 303.4900 347.9947 381.9676 417.2097 420.7974 444.5020 473.2963 494.9041 505.6815 542.4669 573.4379 575.1970 591.3735 599.7773 607.1722 626.0005 690.9249 707.3974 720.4015 747.3197 753.7174 758.1674 788.8212 793.6020 805.1710 834.5418 848.7865 867.5360 898.5159 928.7175 938.7535 969.8245 974.0617 993.5778 1001.4021 1011.1605 1037.5062 1050.5533 1095.5048 1106.2982 1130.3833 1158.7349 1166.1483 1176.1208 1191.4667 1206.1462 1233.2954 1245.0773 1284.6566 1297.3366 1300.8950 1307.2716 1354.7155 1381.8072 1390.7801 1420.7485 1430.6600 1460.1657 1461.7826 1480.5391 1482.7543 1561.3307 1579.3521 1587.3124 1606.5688 1632.1748 1641.8201 2973.9418 3057.8984 3121.9075 3124.4948 3130.6830 3140.4981 3144.4670 3158.2665 3161.6542 3180.8171 3223.7942 3525.4125 3615.6101 5.5789 5.6055 9.8670 5.5684 4.3680 4.6250 5.5466 4.1039 5.1364 5.2505 6.1092 2.6798 5.1918 3.0824 2.8201 4.5463 4.0870 1.2321 4.2156 6.8473 5.2657 3.1516 1.2941 3.2424 4.6791 4.0709 4.1622 3.6365 4.1141 1.3643 4.0470 3.1599 1.8964 2.1827 1.7578 3.8499 1.4739 5.0338 1.5415 1.4280 1.8185 1.3034 1.4104 5.0887 1.3603 2.1107 3.5997 2.5608 1.6359 1.9165 1.4434 1.7576 1.0902 1.0917 1.1302 2.2442 2.5301 1.6420 1.7820 1.6018 1.6320 2.6167 1.7997 7.2865 5.4900 2.3696 2.1627 4.2826 1.1383 2.5890 3.0440 5.4611 6.6825 6.1283 6.2998 6.8857 8.0695 1.0674 1.0919 1.0848 1.0867 1.0888 1.0908 1.0952 1.0964 1.1002 1.0965 1.0982 1.0641 1.0808 0.0004 0.0019 0.0100 0.0132 0.0385 0.0442 0.0761 0.1159 0.1682 0.1892 0.3315 0.1912 0.4463 0.3161 0.2942 0.5292 0.5394 0.1778 0.6351 1.1872 1.0202 0.6143 0.2667 0.6872 1.0163 0.9399 1.1707 1.0722 1.2580 0.4489 1.3546 1.0702 0.6952 0.8099 0.6714 1.5798 0.6256 2.2321 0.7332 0.7257 0.9442 0.7223 0.7884 2.9598 0.8037 1.2715 2.2829 1.6652 1.1567 1.3820 1.0867 1.3904 0.8735 0.8897 0.9453 1.9236 2.2674 1.4998 1.7327 1.5884 1.6272 2.6347 1.9460 8.1972 6.2566 2.8181 2.6080 5.3798 1.4331 3.3436 3.9431 7.8436 9.8208 9.0973 9.5803 10.8077 12.8158 5.5620 6.0159 6.2294 6.2507 6.2873 6.3385 6.3805 6.4434 6.4795 6.5366 6.7244 7.7917 8.3246 0.0026 0.3734 1.5882 0.3447 0.5434 0.4293 0.7387 8.3110 1.5504 1.4313 0.1142 6.8461 1.2587 8.6658 12.0830 5.4337 6.9588 87.5716 11.6303 0.7290 6.2666 10.3776 98.3977 8.7225 37.7200 1.4224 49.9524 17.9303 20.1594 103.0069 10.6363 13.4389 32.7201 14.7019 8.3831 5.8989 0.7859 1.4625 0.7166 7.3190 4.8858 0.0459 7.4107 242.7781 2.6668 12.8267 2.5486 18.7113 33.8866 50.7349 3.9573 81.9236 1.2458 1.4503 6.6552 2.5184 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