Gaussian 09 GINC-KIMIK2031 CBGUSER 000198889 EM64L-G09RevD.01 3-Nov-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 194.12589999999994 1 1 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,13,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,14.1/rA:33OO1NNNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s3;s6;s7;s8s9;s3;s4s11;s4;s1s2s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10793.inp" -scrdir="/scratch/" chk=000198889.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 000198889 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 5 14 14 6 7 11 5 12 13 30 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 26 27 28 29 14 15 31 32 33 1.4075 1.4479 1.1778 1.5015 1.5017 1.4885 1.4226 1.4886 1.3266 1.0458 1.5377 1.1103 1.1124 1.5375 1.1124 1.1105 1.5323 1.1088 1.1076 1.5322 1.1076 1.1089 1.1072 1.1082 1.5543 1.1108 1.1102 1.1207 1.1223 1.5234 1.4586 1.1056 1.116 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 5 6 6 7 5 5 12 1 1 4 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 3 3 3 12 12 26 4 4 4 11 11 28 4 4 14 1 1 2 13 13 13 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 7 11 11 12 13 13 4 30 30 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 14 15 15 2 13 13 31 32 33 32 33 33 108.7526 111.9642 112.2704 112.0625 118.8648 111.1915 129.3372 106.4167 106.1377 115.1303 109.2791 108.5168 112.3424 109.4799 109.7122 107.4567 109.305 112.3737 108.5176 109.7083 109.4762 107.4047 111.2249 109.8776 109.3991 109.6733 110.3976 106.1402 111.1944 109.4111 109.8773 110.4182 109.7188 106.0926 110.1047 110.457 110.0571 110.453 110.0554 105.629 102.6871 112.5489 113.9413 110.6856 110.6306 106.4157 111.1897 110.2128 109.6833 110.5909 110.0978 104.8828 107.857 129.1949 122.9444 120.1474 103.2303 136.5906 114.9661 111.5489 112.2566 106.3159 106.5312 104.4845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 12 12 13 13 5 5 5 13 13 13 5 5 12 12 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 15 15 4 4 4 14 14 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 5 5 14 14 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 4 30 2 13 8 16 17 8 16 17 9 18 19 9 18 19 12 26 27 12 26 27 1 30 1 30 11 28 29 11 28 29 14 15 14 15 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 4 28 29 4 28 29 4 28 29 1 2 1 2 31 32 33 31 32 33 -15.946 -139.0486 -171.1319 10.5907 -59.6803 -179.0029 62.3318 173.2473 53.9247 -64.7406 59.7099 -62.3363 179.0435 -173.1058 64.8479 -53.7722 -126.4109 -7.364 113.9119 106.5693 -134.3837 -13.1079 -172.435 -55.1601 15.668 132.943 95.0355 -27.9673 -142.9529 -94.7477 142.2494 27.2638 -8.8533 170.453 -179.6694 -0.3631 56.9722 -64.6593 179.1915 175.6972 54.0657 -62.0834 -66.6091 171.7594 55.6103 -56.9933 -179.2265 64.6751 66.6417 -55.5915 -171.6899 -175.7324 62.0344 -54.064 -55.3108 66.9452 -176.8042 66.4396 -171.3044 -55.0538 -176.9502 -54.6942 61.5564 55.3078 -66.9506 176.8022 176.9558 54.6974 -61.5498 -66.4529 171.2887 55.0415 169.4952 -67.7194 47.7247 49.1534 171.9388 -72.6171 -68.5524 54.2331 169.6771 -1.0869 -178.919 179.5537 1.7216 18.715 -102.4187 140.6982 -162.0718 76.7945 -40.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7155 LenP2D= 23649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.16D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00177 0.00215 0.00424 0.00474 0.00560 0.00585 0.00785 0.00974 0.01085 0.01440 0.01483 0.02140 0.02621 0.04007 0.04077 0.04188 0.04244 0.04377 0.04434 0.04737 0.04863 0.04963 0.05277 0.05442 0.05508 0.05792 0.06041 0.06801 0.07266 0.07352 0.07634 0.07878 0.08047 0.08136 0.08321 0.08997 0.09220 0.09335 0.09590 0.10598 0.11979 0.12461 0.12655 0.12977 0.15312 0.15918 0.16134 0.16343 0.16410 0.16813 0.18726 0.20710 0.21500 0.22608 0.23612 0.24615 0.25011 0.25169 0.27284 0.27849 0.28095 0.28566 0.29411 0.30350 0.31044 0.31542 0.31790 0.32079 0.32206 0.32250 0.32422 0.32479 0.32550 0.32587 0.32647 0.32761 0.32805 0.32851 0.32876 0.32939 0.32990 0.33049 0.33248 0.33919 0.34936 0.36176 0.36823 0.39983 0.40951 0.43388 0.57193 1.07370 RFO step: Lambda=-1.36956305D-08. 1 2 3 0.00087730 0.00000120 0.00000000 0.00000115 0.00000006 0.00000006 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.74069 2.83693 2.32012 2.79672 2.79725 2.68916 2.71399 2.74876 2.54963 1.96816 2.93347 2.08841 2.09718 2.93348 2.09716 2.08835 2.92415 2.09620 2.08883 2.92375 2.08863 2.09579 2.09497 2.08709 3.08222 2.08935 2.09364 2.08250 2.07977 2.77385 2.81849 2.08804 2.09236 2.08140 1.86591 2.01299 2.11993 2.12269 2.06431 1.94748 2.26925 1.85506 1.88744 1.96968 1.95436 1.90430 1.88721 1.94629 1.89778 1.87110 1.95508 1.88589 1.90518 1.89771 1.94548 1.87168 1.92934 1.92008 1.89951 1.91503 1.93103 1.86785 1.92878 1.89894 1.91992 1.93155 1.91644 1.86719 1.93816 1.90798 1.92278 1.90907 1.92276 1.86143 1.96923 1.93423 1.92769 1.86537 1.87021 1.89391 1.95507 1.89749 1.89466 1.90608 1.90037 1.90981 1.91092 2.20043 2.17019 2.12519 1.82993 2.32805 1.96977 1.94295 1.89812 1.88377 1.88622 1.88019 -0.15931 -2.27875 -3.03187 0.10395 -0.91986 -3.08303 1.17059 1.97534 -0.18783 -2.21740 0.92001 -1.16993 3.08327 -1.97476 2.21849 0.18850 -1.46063 0.63044 2.72988 1.41910 -2.77302 -0.67358 -2.91442 -0.84845 0.16388 2.22984 1.51585 -0.59217 -2.66832 -1.54886 2.62630 0.55015 -0.09814 2.98373 2.97065 -0.23066 0.92108 -1.19662 3.04524 3.06056 0.94286 -1.09847 -1.16316 3.00233 0.96099 -0.92073 -3.04480 1.19827 1.16227 -0.96180 -3.00192 -3.06127 1.09785 -0.94227 -0.95779 1.15018 -3.09292 1.16289 -3.01232 -0.97224 -3.06325 -0.95528 1.08481 0.95727 -1.15006 3.09242 3.06199 0.95465 -1.08605 -1.16378 3.01207 0.97137 3.10749 -1.07265 1.01182 0.97718 3.08022 -1.11850 -1.05023 1.05281 3.13727 -0.00593 3.12890 -3.08907 0.04577 1.02407 -1.09738 3.11695 -2.18571 1.97602 -0.09283 0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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 0.00001 -0.00005 0.00001 -0.00003 -0.00003 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0.00002 0.00019 0.00015 0.00019 -0.00002 -0.00007 -0.00003 -0.00009 0.00014 0.00012 0.00034 -0.00001 -0.00007 -0.00005 0.00002 -0.00003 -0.00002 -0.00004 -0.00010 -0.00008 -0.00001 0.00002 0.00004 0.00003 0.00006 0.00007 0.00000 0.00003 0.00004 0.00009 0.00007 0.00013 0.00016 0.00014 0.00019 0.00016 0.00014 0.00020 -0.00006 -0.00004 -0.00007 -0.00012 -0.00010 -0.00013 -0.00010 -0.00008 -0.00011 0.00027 0.00026 0.00027 0.00025 0.00024 0.00025 0.00030 0.00029 0.00029 0.00007 0.00009 -0.00014 -0.00013 0.00228 0.00222 0.00211 0.00254 0.00247 0.00236 0.00007 -0.00011 0.00001 -0.00003 0.00003 -0.00002 0.00011 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00008 0.00000 -0.00002 -0.00007 -0.00001 0.00008 -0.00004 -0.00013 -0.00022 -0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00004 0.00001 0.00008 -0.00009 -0.00004 0.00000 0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00001 -0.00007 0.00001 0.00005 0.00005 -0.00009 0.00005 0.00005 0.00040 0.00006 -0.00002 0.00002 0.00002 0.00001 0.00028 0.00027 0.00027 -0.00014 -0.00016 -0.00014 -0.00040 -0.00041 -0.00039 -0.00002 -0.00008 -0.00003 0.00026 0.00020 0.00025 -0.00015 -0.00046 -0.00007 -0.00037 -0.00046 -0.00039 -0.00044 -0.00056 -0.00048 -0.00053 0.00004 0.00007 0.00013 0.00016 0.00008 0.00011 0.00009 0.00006 0.00009 0.00006 0.00011 0.00014 0.00012 0.00016 0.00014 0.00014 0.00014 0.00012 0.00013 0.00016 0.00014 0.00014 -0.00011 -0.00012 -0.00014 -0.00016 -0.00017 -0.00019 -0.00012 -0.00013 -0.00015 -0.00001 0.00000 0.00002 0.00004 0.00004 0.00006 0.00001 0.00002 0.00004 0.00003 0.00001 -0.00007 0.00006 0.00005 -0.00003 0.00004 0.00003 -0.00006 -0.00001 -0.00011 -0.00004 -0.00014 0.00065 0.00062 0.00052 0.00068 0.00066 0.00056 0.00008 -0.00015 0.00002 -0.00006 0.00000 -0.00003 0.00017 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00001 0.00002 -0.00004 0.00001 0.00005 0.00005 -0.00002 0.00004 -0.00007 -0.00003 0.00012 -0.00006 -0.00013 -0.00025 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00000 0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00009 -0.00003 -0.00004 -0.00003 0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00013 0.00014 -0.00002 0.00006 -0.00016 0.00011 0.00003 0.00044 0.00002 -0.00005 -0.00001 0.00000 -0.00004 0.00027 0.00028 0.00025 -0.00011 -0.00014 -0.00013 -0.00039 -0.00041 -0.00041 0.00018 0.00014 0.00013 0.00049 0.00044 0.00043 -0.00026 -0.00061 0.00000 -0.00035 -0.00027 -0.00024 -0.00025 -0.00058 -0.00055 -0.00056 -0.00004 0.00021 0.00025 0.00050 0.00007 0.00004 0.00003 0.00008 0.00006 0.00004 0.00007 0.00005 0.00003 0.00016 0.00016 0.00019 0.00017 0.00018 0.00020 0.00015 0.00016 0.00019 -0.00003 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00002 0.00005 -0.00007 -0.00004 -0.00005 -0.00008 -0.00005 -0.00006 -0.00009 -0.00006 -0.00007 0.00030 0.00027 0.00019 0.00032 0.00029 0.00021 0.00034 0.00031 0.00024 0.00006 -0.00002 -0.00019 -0.00026 0.00293 0.00284 0.00264 0.00322 0.00313 0.00292 2.74077 2.83677 2.32014 2.79666 2.79726 2.68913 2.71417 2.74874 2.54961 1.96820 2.93345 2.08842 2.09719 2.93347 2.09717 2.08836 2.92417 2.09620 2.08882 2.92375 2.08863 2.09579 2.09496 2.08709 3.08215 2.08936 2.09364 2.08248 2.07980 2.77387 2.81850 2.08806 2.09231 2.08141 1.86596 2.01304 2.11990 2.12273 2.06424 1.94745 2.26937 1.85500 1.88730 1.96943 1.95435 1.90432 1.88722 1.94628 1.89776 1.87111 1.95509 1.88588 1.90519 1.89773 1.94544 1.87167 1.92932 1.92009 1.89946 1.91506 1.93104 1.86787 1.92883 1.89892 1.91991 1.93153 1.91645 1.86719 1.93815 1.90797 1.92281 1.90906 1.92274 1.86145 1.96923 1.93424 1.92771 1.86533 1.87024 1.89389 1.95510 1.89747 1.89475 1.90604 1.90033 1.90978 1.91094 2.20046 2.17015 2.12520 1.82996 2.32800 1.96964 1.94309 1.89810 1.88383 1.88607 1.88030 -0.15927 -2.27831 -3.03185 0.10390 -0.91987 -3.08304 1.17055 1.97561 -0.18755 -2.21715 0.91990 -1.17006 3.08314 -1.97515 2.21807 0.18809 -1.46045 0.63058 2.73001 1.41958 -2.77258 -0.67314 -2.91468 -0.84906 0.16388 2.22949 1.51558 -0.59241 -2.66857 -1.54944 2.62575 0.54959 -0.09818 2.98394 2.97090 -0.23016 0.92115 -1.19657 3.04527 3.06064 0.94291 -1.09843 -1.16309 3.00237 0.96103 -0.92057 -3.04463 1.19846 1.16244 -0.96162 -3.00172 -3.06111 1.09801 -0.94209 -0.95782 1.15013 -3.09294 1.16289 -3.01235 -0.97223 -3.06321 -0.95526 1.08486 0.95720 -1.15010 3.09236 3.06191 0.95460 -1.08612 -1.16387 3.01201 0.97129 3.10779 -1.07238 1.01201 0.97750 3.08051 -1.11828 -1.04989 1.05312 3.13751 -0.00587 3.12889 -3.08926 0.04550 1.02701 -1.09454 3.11959 -2.18249 1.97915 -0.08991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.006093 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.602650e-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 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 5 14 14 6 7 11 5 12 13 30 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 26 27 28 29 14 15 31 32 33 1.4503 1.5012 1.2278 1.48 1.4802 1.423 1.4362 1.4546 1.3492 1.0415 1.5523 1.1051 1.1098 1.5523 1.1098 1.1051 1.5474 1.1093 1.1054 1.5472 1.1053 1.109 1.1086 1.1044 1.631 1.1056 1.1079 1.102 1.1006 1.4679 1.4915 1.1049 1.1072 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 5 6 6 7 5 5 12 1 1 4 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 3 3 3 12 12 26 4 4 4 11 11 28 4 4 14 1 1 2 13 13 13 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 7 11 11 12 13 13 4 30 30 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 14 15 15 2 13 13 31 32 33 32 33 33 106.9089 115.3357 121.4629 121.6212 118.2762 111.5822 130.0187 106.2873 108.1422 112.8542 111.9765 109.1084 108.1292 111.5143 108.7347 107.2063 112.0177 108.0534 109.1586 108.731 111.4675 107.2391 110.5431 110.0125 108.8338 109.7233 110.6401 107.0198 110.5112 108.8014 110.0033 110.6694 109.8041 106.9822 111.0481 109.3195 110.1674 109.3816 110.1658 106.652 112.8287 110.8233 110.4488 106.8777 107.1551 108.5128 112.0175 108.718 108.5561 109.2101 108.8832 109.424 109.4878 126.0754 124.3426 121.7645 104.8472 133.3872 112.8595 111.3226 108.7542 107.9323 108.0727 107.7271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 12 12 13 13 5 5 5 13 13 13 5 5 12 12 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 15 15 4 4 4 14 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 5 14 14 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 5 5 12 12 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 4 30 2 13 8 16 17 8 16 17 9 18 19 9 18 19 12 26 27 12 26 27 1 30 1 30 11 28 29 11 28 29 14 15 14 15 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 4 28 29 4 28 29 4 28 29 1 2 1 2 31 32 33 31 32 -9.1276 -130.5626 -173.7132 5.956 -52.7039 -176.6447 67.0697 113.1788 -10.762 -127.0476 52.7127 -67.0318 176.6583 -113.1455 127.11 10.8001 -83.6879 36.1216 156.4108 81.3083 -158.8822 -38.593 -166.9837 -48.6128 9.3897 127.7606 86.8521 -33.9287 -152.8837 -88.7431 150.4761 31.5212 -5.6231 170.9554 170.2056 -13.2159 52.774 -68.5612 174.4792 175.357 54.0218 -62.9378 -66.6443 172.0206 55.0609 -52.7537 -174.454 68.6558 66.5934 -55.1069 -171.9972 -175.3977 62.902 -53.9883 -54.8775 65.9005 -177.2113 66.6288 -172.5932 -55.705 -175.5112 -54.7332 62.155 54.8477 -65.8936 177.1824 175.439 54.6977 -62.2262 -66.6796 172.5791 55.6551 178.0463 -61.4584 57.9728 55.9884 176.4837 -64.0851 -60.1739 60.3214 179.7526 -0.3398 179.273 -176.9907 2.6222 58.6751 -62.8752 178.5882 -125.232 113.2176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,13,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,14.1/rA:33OO1NNNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s3;s6;s7;s8s9;s3;s4s11;s4;s1s2s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279592 0.000000 5.798239 7.004249 0.000000 2.266412 3.471874 3.721750 0.000000 1.407526 3.421381 4.648648 1.422570 0.000000 6.782939 7.657059 1.501477 4.705821 5.800809 0.000000 6.531655 8.057794 1.501660 4.675825 5.270043 2.489189 0.000000 8.117293 8.998420 2.478591 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13265 0.85885 0.98476 0.90917 0.98581 1.11799 1.24147 0.22280 0.25967 0.42269 1.13253 0.85905 0.99165 0.82125 1.10888 1.22578 1.05449 0.17441 0.35860 0.32586 1.15949 0.83079 0.83646 0.77464 0.88425 0.92308 1.17340 0.07016 0.04294 0.38115 1.15939 0.83077 0.85548 0.69964 1.01780 0.93146 1.07426 0.12052 0.02001 0.34163 1.15980 0.83034 0.89914 0.80346 0.80329 0.94502 1.14505 0.05873 0.13921 0.32042 1.17437 0.81420 0.73449 0.63857 0.89719 0.79959 0.92313 0.12344 0.08234 0.20493 1.17436 0.81419 0.73420 0.63947 0.86938 0.82421 0.92791 0.08991 0.10743 0.20818 1.17426 0.81424 0.72360 0.62366 0.85877 0.90611 0.90520 0.05891 0.15746 0.16902 1.17426 0.81424 0.72346 0.62536 0.86615 0.90019 0.90409 0.07811 0.14111 0.16793 1.17426 0.81429 0.72333 0.61426 0.89528 0.85131 0.92353 0.15525 0.04320 0.21243 1.17434 0.81421 0.73506 0.64098 0.81246 0.95738 0.86074 0.03476 0.21711 0.10456 1.17443 0.81405 0.74363 0.68318 0.68235 0.99451 0.93053 0.03248 0.28448 0.11435 1.17440 0.81417 0.77868 0.31340 0.85841 0.90683 0.78678 0.01245 -0.08199 0.14127 1.17449 0.81399 0.80376 0.25233 0.91790 0.78363 0.80913 0.09648 0.07999 0.14555 1.17410 0.81440 0.72268 0.72690 0.96889 0.86056 0.94173 0.20269 0.10720 0.20607 0.51566 0.27246 0.51149 0.26893 0.51147 0.26516 0.51602 0.27058 0.51087 0.27670 0.51102 0.26543 0.51098 0.26542 0.51075 0.27471 0.51257 0.27924 0.51220 0.24386 0.51037 0.24294 0.51168 0.25329 0.49678 0.20698 0.49429 0.21218 0.47451 0.15676 0.50129 0.23382 0.48828 0.20956 0.49067 0.20374 -0.0763 -0.3663 0.5640 0.6768 -73.8472 -73.8974 -83.1630 3.0170 4.6121 5.3915 3.1220 3.0718 -6.1938 3.0170 4.6121 5.3915 96.2399 7.0067 -28.9291 -23.3936 -6.1135 -24.6449 -19.4469 4.3843 -5.8524 -11.4781 -5573.5892 -681.1279 -248.2652 13.3070 132.0656 50.7278 -19.8369 54.9902 -34.9883 -973.6632 -924.5143 -154.1924 8.1266 16.2532 12.9855 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 0 194.12589999999994 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,13,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,14.1/rA:33OO1NNNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s3;s6;s7;s8s9;s3;s4s11;s4;s1s2s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387817 0.000000 5.765258 6.993721 0.000000 2.309619 3.508330 3.810303 0.000000 1.450309 3.535022 4.607337 1.436184 0.000000 6.775254 7.630333 1.479963 4.647976 5.706203 0.000000 6.450359 8.016832 1.480242 4.659036 5.145690 2.501260 0.000000 7.487263 8.361713 2.513858 5.223242 6.305326 1.552325 2.964372 0.000000 7.189081 8.723135 2.514700 5.233802 5.793025 2.965411 1.552329 2.551059 0.000000 8.094079 9.310260 2.931743 5.936494 6.770687 2.547542 2.546878 1.547396 1.547183 0.000000 4.395780 5.621301 1.423041 2.560263 3.349449 2.532553 2.534756 3.575120 3.577276 4.185796 0.000000 3.669459 4.909003 2.546834 1.454583 2.481471 3.381641 3.360930 3.844213 3.826268 4.482964 1.631042 0.000000 2.353218 2.477477 4.714832 1.349208 2.304020 5.286713 5.776046 5.906282 6.356976 6.854964 3.448438 2.541681 0.000000 1.501238 1.227754 5.877552 2.301378 2.371419 6.603720 6.837681 7.308768 7.525412 8.173907 4.506165 3.726955 1.467857 0.000000 3.801150 3.171199 5.011423 2.532742 3.743080 5.159498 6.252806 5.665518 6.695477 6.860653 3.980531 3.175360 1.491481 2.617106 0.000000 6.494679 7.022219 2.117179 4.393132 5.602177 1.105140 3.434547 2.211184 3.959549 3.518452 2.598638 3.348103 4.761490 6.098538 4.412635 0.000000 7.625556 8.487347 2.108083 5.604950 6.586942 1.109778 2.801426 2.178982 3.390955 2.829819 3.274616 4.380257 6.229987 7.488926 6.101972 1.782848 0.000000 7.321438 8.855667 2.107339 5.614308 6.079061 2.800034 1.109769 3.389013 2.178929 2.828597 3.275789 4.362952 6.673113 7.707383 7.100552 3.788324 2.643664 0.000000 5.909943 7.716663 2.118038 4.413748 4.594612 3.434904 1.105108 3.958681 2.210574 3.517531 2.603081 3.313492 5.641951 6.520647 6.369598 4.228286 3.789888 1.783192 0.000000 6.947629 7.745714 2.846636 4.645840 5.782144 2.195165 3.401021 1.109260 2.848986 2.187105 3.543878 3.332090 5.277621 6.705482 4.988294 2.519324 3.097941 4.089791 4.213808 0.000000 8.381581 9.048402 3.450029 6.099736 7.269075 2.177013 3.955288 1.105360 3.513788 2.195927 4.490658 4.790139 6.628997 8.065429 6.173204 2.555295 2.464271 4.194640 4.996340 1.780466 0.000000 7.922245 9.613593 3.450320 6.114826 6.499098 3.955873 2.176516 3.513927 1.105254 2.196032 4.492861 4.765195 7.306634 8.398681 7.737506 4.996826 4.196114 2.463948 2.553815 3.865802 4.361126 0.000000 6.606234 8.157271 2.848079 4.659037 5.184273 3.403200 2.194891 2.850467 1.109047 2.187800 3.546783 3.310956 5.806165 6.955057 6.194312 4.215930 4.092402 3.097610 2.518139 2.701121 3.866925 1.779777 0.000000 8.859582 10.083160 3.329319 6.751342 7.558506 2.830499 2.830585 2.181402 2.182019 1.108609 4.717636 5.307687 7.657880 8.956955 7.654146 3.853754 2.661247 2.660683 3.853593 3.096561 2.494458 2.495419 3.097508 0.000000 8.729327 9.921331 3.942297 6.552034 7.383223 3.509049 3.508524 2.189208 2.189000 1.104441 5.093274 5.122574 7.452437 8.791355 7.392335 4.367481 3.836777 3.835876 4.366625 2.499359 2.552493 2.553120 2.499983 1.774971 0.000000 4.458828 5.249394 2.089523 2.752904 3.715177 2.693424 3.436038 3.939451 4.490633 4.836834 1.105638 2.220329 3.215053 4.271073 3.509399 2.325398 3.341838 3.996819 3.620335 3.931314 4.667156 5.451368 4.514335 5.289237 5.760840 0.000000 4.111827 5.659109 2.086655 2.790121 3.092243 3.426779 2.703600 4.494322 3.959969 4.847519 1.107905 2.225704 3.789710 4.541622 4.629839 3.604804 3.980103 3.339335 2.346240 4.524976 5.450747 4.688206 3.961845 5.292759 5.776403 1.796599 0.000000 3.979650 5.564457 2.824842 2.087836 2.586788 3.819159 3.133259 4.014492 3.355195 4.287236 2.248900 1.102011 3.345722 4.349239 4.109663 4.059026 4.781892 4.221706 2.901660 3.486638 5.052933 4.150237 2.649060 5.171898 4.817180 3.123748 2.548935 0.000000 4.388923 5.204159 2.793604 2.084696 3.348670 3.132805 3.745867 3.320980 3.915956 4.214735 2.243538 1.100568 2.731304 4.122087 2.830087 2.947566 4.224219 4.722040 3.977692 2.606214 4.137682 4.947745 3.370006 5.111079 4.735891 2.562946 3.124811 1.797874 0.000000 2.031946 4.242532 4.318958 2.075875 1.041507 5.585140 4.700696 6.318152 5.535883 6.638744 3.108828 2.708527 3.071051 3.127474 4.474734 5.605308 6.348023 5.538782 4.006089 5.958478 7.326434 6.149535 5.068576 7.321092 7.339997 3.586039 2.527630 2.703978 3.746949 0.000000 4.453949 3.976170 4.435576 2.905800 4.237579 4.384901 5.800752 5.028365 6.324407 6.332423 3.552240 3.148456 2.173897 3.388981 1.104944 3.515723 5.245662 6.538768 6.061855 4.502404 5.444053 7.401759 5.988018 7.023328 6.942643 2.884361 4.332925 4.199794 2.710510 4.778258 0.000000 4.372106 3.870264 5.257372 2.907885 4.135685 5.287787 6.401399 5.483891 6.584477 6.661643 4.407242 3.319275 2.156718 3.305838 1.107228 4.615766 6.306043 7.315811 6.581672 4.646803 5.947009 7.620535 5.971851 7.544961 7.038972 4.125150 5.158157 4.090830 2.704933 4.957941 1.788916 0.000000 4.103846 2.777142 6.017398 3.394244 4.401560 6.127462 7.293796 6.684266 7.787865 7.927454 4.938905 4.225317 2.119903 2.681046 1.101429 5.297022 7.013077 8.107051 7.384434 6.024068 7.118951 8.830514 7.294300 8.695305 8.458908 4.348240 5.505014 5.148476 3.931477 5.160350 1.785817 1.783748 0.000000 1.4230735 0.2532828 0.2326427 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= 181 181 181 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7251 LenP2D= 24040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.94D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -704.903723731773 -704.378650040683 0.525073691090 -704.989718828252 -0.611068787569 -703.401876732993 1.587842095259 -705.161902731398 -1.760025998405 -705.199689639503 -0.037786908105 -705.289066139065 -0.089376499562 -705.299463830235 -0.010397691170 -705.299969036875 -0.000505206641 -705.301012129392 -0.001043092517 -705.301064780806 -0.000052651414 -705.301076914938 -0.000012134132 -705.301079631655 -0.000002716718 -705.301080179040 -0.000000547384 -705.301207697412 -0.000127518372 -705.301207952002 -0.000000254590 -705.301206243546 0.000001708456 -705.301208064718 -0.000001821172 -705.301208085830 -0.000000021112 -705.301208087784 -0.000000001953 -705.301208088482 -0.000000000699 -705.301208088522 -0.000000000040 -705.301208088525 -0.000000000003 -705.301208089 23 7.023371579431e+02 -3.670862785812e+03 1.241114783833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00287992e-02 -1.44116203e-01 2.21885959e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015583211 0.015957246 0.006292713 -0.070487238 -0.042586056 0.005052989 -0.004165769 0.001067081 0.029892234 0.007749490 0.006112393 -0.018695791 0.017352864 0.015050624 0.008806744 0.000452139 -0.004203692 -0.010878573 0.000392016 0.003112371 -0.011911364 0.002270982 -0.009649155 -0.001444071 0.004265861 0.009008295 -0.002718317 0.008412769 -0.000717898 -0.001483950 0.009537005 -0.003330755 -0.007752327 -0.001427304 0.000378806 -0.011396825 -0.025316880 0.003185594 0.013056858 0.075405713 0.018923728 -0.011407511 0.006057619 -0.024609206 -0.009805172 0.000282537 0.002102324 0.000758793 -0.000652374 0.002998886 0.001967659 -0.001330017 -0.002884031 0.002359041 0.000008935 -0.001694953 0.000979866 -0.001562883 0.001248580 0.001347592 -0.001094403 0.000520700 0.000994907 -0.001181252 -0.000354590 0.001093003 -0.001707248 -0.000873882 0.001577065 -0.001394733 0.000216578 0.001664877 -0.001898204 0.000229478 0.000471362 0.002195213 0.000437098 -0.004004666 0.002564539 0.000952053 -0.001366562 -0.006947984 -0.007121810 0.006997337 -0.005736059 0.004999978 0.012326781 0.004652565 -0.002200749 -0.006223767 -0.001019477 0.003576906 0.000595630 -0.000040643 0.002859931 0.003400931 -0.000054568 0.007288126 -0.000547487 0.075405713 0.013673784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.319188302683 -705.319216702273 -0.000028399590 -705.319264244844 -0.000047542572 -705.319251974247 0.000012270598 -705.319264383002 -0.000012408755 -705.319264382439 0.000000000563 -705.319264814395 -0.000000431957 -705.319264849082 -0.000000034687 -705.319264849535 -0.000000000453 -705.319264849691 -0.000000000156 -705.319264849728 -0.000000000037 -705.319264849702 0.000000000025 -705.319264850 12 7.020385090774e+02 -3.688937615682e+03 1.250213114400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -19.008802 -18.930402 -14.304878 -14.292762 -14.166019 -10.193766 -10.158197 -10.129373 -10.111163 -10.070389 -10.064647 -10.064073 -10.021514 -10.020620 -10.012016 -1.235020 -1.138870 -1.096653 -1.010780 -0.962098 -0.901840 -0.856000 -0.836947 -0.822354 -0.789062 -0.753331 -0.732916 -0.703675 -0.691339 -0.689096 -0.645548 -0.628739 -0.616415 -0.600074 -0.588291 -0.569541 -0.549093 -0.547687 -0.539950 -0.534512 -0.532671 -0.528015 -0.519701 -0.512589 -0.506994 -0.498766 -0.492430 -0.485236 -0.467472 -0.465367 -0.437333 -0.419554 -0.408011 -0.407005 -0.403831 -0.387176 -0.322477 -0.288353 -0.183401 -0.161781 -0.139738 -0.115257 -0.090960 -0.085882 -0.074779 -0.063094 -0.049863 -0.044167 -0.031703 -0.023818 -0.017944 -0.010089 -0.006391 -0.003334 -0.001004 0.002958 0.010497 0.016598 0.027634 0.033175 0.040782 0.050905 0.054161 0.054785 0.065739 0.078575 0.080090 0.081839 0.084313 0.090411 0.102293 0.108261 0.114232 0.123575 0.134194 0.145722 0.156537 0.159873 0.174124 0.180139 0.180970 0.186613 0.193538 0.204699 0.212870 0.217982 0.228280 0.232789 0.241959 0.245522 0.258834 0.275944 0.291233 0.303951 0.308053 0.319665 0.340277 0.346634 0.351339 0.362724 0.374601 0.380965 0.394311 0.405350 0.439786 0.496991 0.522461 0.528854 0.545556 0.581639 0.594058 0.639256 0.646544 0.652774 0.656900 0.677357 0.683833 0.717204 0.732922 0.766083 0.770845 0.783409 0.794150 0.807447 0.823758 0.832287 0.861628 0.863313 0.906875 0.930762 0.934100 0.942991 0.958574 0.969726 0.979003 0.985520 1.002977 1.013714 1.026341 1.058412 1.089557 1.096729 1.124819 1.127683 1.208399 1.232874 1.293178 1.317825 1.354000 1.500576 1.546234 22.151542 22.313918 22.360106 22.378197 22.417094 22.439375 22.459942 22.485334 22.530857 22.547138 31.177817 31.247050 31.340341 41.300039 41.368749 29.115745 29.116485 22.045030 22.047845 22.048245 15.955366 15.955768 15.956757 15.958711 15.955424 15.958450 15.958472 15.957854 15.957838 15.958229 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-0.01028 -0.00723 0.03991 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 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13277 0.85876 0.99164 0.92486 0.90551 1.10866 1.28187 0.20376 0.29135 0.45110 1.13262 0.85900 0.99282 0.85164 1.09375 1.21683 1.03930 0.19798 0.38027 0.34307 1.15918 0.83122 0.82121 0.66014 0.92317 0.95057 1.18838 0.02278 0.03548 0.41892 1.15936 0.83082 0.85092 0.70117 1.01504 0.91886 1.09239 0.08623 0.02647 0.37228 1.15986 0.83030 0.90040 0.81235 0.78900 0.91707 1.16390 0.06090 0.13310 0.34201 1.17433 0.81424 0.73446 0.64194 0.92145 0.79086 0.91934 0.17237 0.07300 0.14932 1.17433 0.81424 0.73440 0.64244 0.88612 0.82401 0.92201 0.14267 0.10311 0.14860 1.17430 0.81426 0.72520 0.62420 0.88754 0.91154 0.85897 0.12234 0.16333 0.09384 1.17429 0.81426 0.72502 0.62562 0.89838 0.90062 0.85987 0.14416 0.13916 0.09389 1.17428 0.81430 0.72294 0.62871 0.88457 0.84055 0.93684 0.11787 0.03783 0.24591 1.17437 0.81423 0.73831 0.63124 0.81126 0.97210 0.83934 0.06278 0.26676 0.09561 1.17437 0.81410 0.74095 0.69262 0.70907 0.99511 0.92465 0.02504 0.24068 0.11622 1.17437 0.81421 0.77426 0.30201 0.85280 0.90389 0.80201 -0.00225 -0.08275 0.18700 1.17457 0.81398 0.80242 0.27728 0.91396 0.76421 0.79538 0.08539 0.09370 0.16156 1.17413 0.81438 0.72527 0.71593 0.97649 0.83969 0.94082 0.23486 0.10101 0.18268 0.51545 0.26798 0.50951 0.23691 0.50960 0.23640 0.51542 0.26642 0.51388 0.29654 0.51036 0.24722 0.51031 0.24661 0.51376 0.29311 0.51087 0.27568 0.51237 0.23410 0.51171 0.23534 0.51257 0.25573 0.50625 0.20691 0.50749 0.21734 0.48099 0.16648 0.50212 0.23882 0.49710 0.22503 0.49820 0.19449 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 O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.150275 -0.107281 -0.011046 -0.053538 -0.108881 -0.391313 -0.391921 -0.375532 -0.375271 -0.403793 -0.406012 -0.432818 0.274434 0.117556 -0.705257 0.216573 0.253573 0.254009 0.218163 0.189581 0.242418 0.243085 0.193130 0.213448 0.253532 0.252953 0.231703 0.286842 0.275168 0.352527 0.259062 0.277870 0.307310 1.00000 1.77593973e+00 -2.89506163e-01 2.70801562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5140 -0.7359 0.6883 4.6251 -76.5592 -74.3470 -84.0653 3.2697 2.7852 5.1697 1.7646 3.9768 -5.7414 3.2697 2.7852 5.1697 125.2525 1.6098 -20.9748 -14.7336 -8.0286 -6.7115 -15.8284 0.8463 0.4972 -8.6676 -4913.5872 -711.4264 -363.5089 33.1726 -52.2125 48.4215 -16.4168 -96.2281 -34.1613 -866.2029 -818.2669 -178.4734 2.8252 -26.4905 12.2373 0 -705.3192648 6.599E-9 1.244E-5 1.3119399,2.9566645,-4.2686044,2.430954,2.0707439,3.8435643 C01[X(C10H18N3O2)] 1.5187155 -0.2626641 0.1258663 @ -0.000029719 -0.000040906 0.000007263 -0.000026508 -0.000003323 0.000003948 -0.000001226 -0.000014138 -0.000008140 0.000021825 -0.000027654 0.000019399 0.000005573 0.000047151 -0.000020964 -0.000012274 0.000001610 -0.000001667 0.000001819 0.000000133 0.000003985 0.000001821 -0.000006938 -0.000009979 0.000006349 -0.000008314 -0.000000697 -0.000003513 0.000000332 0.000001434 0.000011273 0.000004356 -0.000015276 0.000000029 0.000004888 0.000015135 0.000004334 0.000015968 -0.000002824 0.000028136 0.000057172 0.000009557 0.000002234 -0.000000443 -0.000012859 -0.000002781 -0.000004867 -0.000005711 0.000002178 -0.000006067 -0.000004124 0.000004390 -0.000007325 0.000003771 0.000003812 -0.000004413 0.000002321 -0.000005833 0.000001805 -0.000002892 -0.000006065 0.000000791 -0.000002426 0.000003027 -0.000004876 0.000003714 0.000000675 0.000001776 0.000003297 -0.000001450 -0.000006295 -0.000002354 0.000000131 -0.000000296 -0.000003685 -0.000003425 -0.000005869 -0.000001334 0.000000517 -0.000002303 0.000003251 0.000001476 -0.000003871 0.000002617 0.000010763 -0.000000540 -0.000006286 0.000007319 -0.000006582 0.000022509 -0.000012639 0.000007385 -0.000000652 -0.000008487 0.000010155 0.000001108 -0.000003762 0.000001501 -0.000001441 194.12589999999994 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,13,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,14.1/rA:33OO1NNNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s3;s6;s7;s8s9;s3;s4s11;s4;s1s2s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000198889 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 1 1 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,13,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,14.1/rA:33OO1NNNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s3;s6;s7;s8s9;s3;s4s11;s4;s1s2s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5563.inp" -scrdir="/scratch/" chk=000198889-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 000198889 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000319 0.000072 0.094000 0.029925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.776781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.3667656396 186 432 186 57 57 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 33 33 33 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 0 194.12589999999994 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,13,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,14.1/rA:33OO1NNNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s3;s6;s7;s8s9;s3;s4s11;s4;s1s2s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387817 0.000000 5.765258 6.993721 0.000000 2.309619 3.508329 3.810303 0.000000 1.450310 3.535021 4.607337 1.436184 0.000000 6.775254 7.630333 1.479963 4.647976 5.706203 0.000000 6.450359 8.016831 1.480241 4.659036 5.145690 2.501260 0.000000 7.487263 8.361713 2.513858 5.223242 6.305326 1.552325 2.964372 0.000000 7.189080 8.723134 2.514700 5.233802 5.793024 2.965411 1.552329 2.551060 0.000000 8.094079 9.310260 2.931743 5.936494 6.770687 2.547541 2.546879 1.547395 1.547184 0.000000 4.395780 5.621301 1.423041 2.560263 3.349449 2.532553 2.534755 3.575120 3.577276 4.185795 0.000000 3.669459 4.909002 2.546834 1.454583 2.481471 3.381641 3.360930 3.844213 3.826268 4.482964 1.631042 0.000000 2.353219 2.477477 4.714832 1.349208 2.304020 5.286713 5.776046 5.906282 6.356975 6.854964 3.448438 2.541680 0.000000 1.501238 1.227754 5.877552 2.301378 2.371420 6.603720 6.837680 7.308768 7.525411 8.173907 4.506165 3.726954 1.467857 0.000000 3.801150 3.171198 5.011424 2.532742 3.743080 5.159498 6.252806 5.665519 6.695477 6.860653 3.980531 3.175360 1.491481 2.617105 0.000000 6.494679 7.022219 2.117180 4.393132 5.602177 1.105140 3.434547 2.211184 3.959550 3.518451 2.598638 3.348103 4.761490 6.098537 4.412635 0.000000 7.625556 8.487347 2.108083 5.604950 6.586942 1.109777 2.801426 2.178981 3.390956 2.829819 3.274616 4.380256 6.229986 7.488925 6.101971 1.782847 0.000000 7.321437 8.855666 2.107338 5.614308 6.079060 2.800034 1.109769 3.389012 2.178929 2.828597 3.275789 4.362952 6.673113 7.707382 7.100552 3.788324 2.643664 0.000000 5.909944 7.716663 2.118037 4.413749 4.594612 3.434904 1.105107 3.958681 2.210573 3.517531 2.603081 3.313493 5.641951 6.520647 6.369599 4.228286 3.789888 1.783191 0.000000 6.947629 7.745714 2.846635 4.645840 5.782144 2.195165 3.401021 1.109260 2.848986 2.187105 3.543877 3.332090 5.277621 6.705482 4.988294 2.519324 3.097941 4.089790 4.213807 0.000000 8.381581 9.048401 3.450029 6.099736 7.269075 2.177013 3.955287 1.105360 3.513788 2.195926 4.490658 4.790139 6.628997 8.065428 6.173204 2.555295 2.464271 4.194639 4.996339 1.780466 0.000000 7.922245 9.613592 3.450319 6.114826 6.499097 3.955873 2.176517 3.513927 1.105254 2.196033 4.492861 4.765195 7.306634 8.398681 7.737506 4.996826 4.196115 2.463948 2.553814 3.865802 4.361126 0.000000 6.606234 8.157271 2.848079 4.659037 5.184273 3.403199 2.194891 2.850467 1.109046 2.187800 3.546783 3.310956 5.806165 6.955057 6.194313 4.215930 4.092402 3.097610 2.518139 2.701121 3.866924 1.779778 0.000000 8.859582 10.083159 3.329318 6.751341 7.558506 2.830498 2.830585 2.181401 2.182019 1.108609 4.717635 5.307687 7.657879 8.956954 7.654146 3.853754 2.661247 2.660682 3.853593 3.096560 2.494457 2.495419 3.097507 0.000000 8.729326 9.921330 3.942297 6.552034 7.383222 3.509049 3.508524 2.189208 2.189000 1.104440 5.093273 5.122574 7.452436 8.791354 7.392335 4.367481 3.836776 3.835876 4.366624 2.499359 2.552493 2.553120 2.499983 1.774970 0.000000 4.458828 5.249394 2.089523 2.752904 3.715177 2.693424 3.436037 3.939451 4.490633 4.836834 1.105638 2.220329 3.215053 4.271072 3.509399 2.325397 3.341838 3.996819 3.620335 3.931314 4.667155 5.451368 4.514334 5.289237 5.760840 0.000000 4.111826 5.659108 2.086656 2.790121 3.092243 3.426779 2.703600 4.494322 3.959968 4.847519 1.107906 2.225704 3.789710 4.541622 4.629839 3.604805 3.980103 3.339334 2.346240 4.524976 5.450747 4.688206 3.961845 5.292759 5.776402 1.796600 0.000000 3.979650 5.564456 2.824841 2.087836 2.586788 3.819159 3.133259 4.014492 3.355195 4.287237 2.248900 1.102011 3.345722 4.349238 4.109663 4.059026 4.781891 4.221706 2.901660 3.486638 5.052932 4.150237 2.649061 5.171897 4.817180 3.123748 2.548935 0.000000 4.388923 5.204159 2.793604 2.084696 3.348671 3.132805 3.745867 3.320980 3.915955 4.214734 2.243538 1.100568 2.731304 4.122087 2.830088 2.947566 4.224219 4.722040 3.977692 2.606213 4.137682 4.947745 3.370006 5.111078 4.735891 2.562946 3.124811 1.797874 0.000000 2.031946 4.242532 4.318958 2.075875 1.041507 5.585140 4.700695 6.318152 5.535882 6.638744 3.108828 2.708528 3.071051 3.127474 4.474734 5.605308 6.348023 5.538781 4.006090 5.958478 7.326434 6.149535 5.068577 7.321091 7.339996 3.586039 2.527629 2.703978 3.746950 0.000000 4.453949 3.976170 4.435576 2.905800 4.237579 4.384901 5.800752 5.028366 6.324407 6.332423 3.552240 3.148455 2.173896 3.388980 1.104944 3.515723 5.245661 6.538767 6.061855 4.502404 5.444053 7.401759 5.988018 7.023328 6.942642 2.884361 4.332926 4.199793 2.710510 4.778258 0.000000 4.372106 3.870264 5.257372 2.907885 4.135685 5.287787 6.401399 5.483892 6.584477 6.661643 4.407241 3.319275 2.156718 3.305837 1.107228 4.615766 6.306043 7.315811 6.581672 4.646803 5.947009 7.620535 5.971851 7.544961 7.038972 4.125150 5.158158 4.090830 2.704933 4.957941 1.788916 0.000000 4.103847 2.777142 6.017398 3.394244 4.401560 6.127462 7.293796 6.684266 7.787866 7.927455 4.938905 4.225317 2.119903 2.681045 1.101429 5.297022 7.013077 8.107051 7.384435 6.024068 7.118951 8.830515 7.294300 8.695305 8.458908 4.348240 5.505014 5.148476 3.931478 5.160350 1.785817 1.783748 0.000000 C10H18N3O2(1+) 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 0 194.12589999999994 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,13,14,5,3,4,2,1/E:(3,4)(5,6)/CRV:9.3,10.3,14.1/rA:33OO1NNNCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s3;s6;s7;s8s9;s3;s4s11;s4;s1s2s13;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4230736 0.2532828 0.2326427 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= 8001 NPrTT= 40272 LenC2= 7251 LenP2D= 24040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.94D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -704.906129987086 -704.625245223580 0.280884763506 -705.054232231520 -0.428987007939 -702.733431419785 2.320800811735 -705.101139712024 -2.367708292239 -705.249790632930 -0.148650920906 -705.297600986777 -0.047810353846 -705.309627800235 -0.012026813459 -705.316843133023 -0.007215332788 -705.318994512137 -0.002151379114 -705.319223153300 -0.000228641162 -705.319269446211 -0.000046292911 -705.319274953200 -0.000005506988 -705.319229866270 0.000045086929 -705.319229975514 -0.000000109244 -705.319229844374 0.000000131140 -705.319229969992 -0.000000125618 -705.319230117828 -0.000000147836 -705.319230226001 -0.000000108173 -705.319230227047 -0.000000001046 -705.319230227139 -0.000000000092 -705.319230227161 -0.000000000021 -705.319230227145 0.000000000016 -705.319230227 23 7.020385570795e+02 -3.688937495919e+03 1.250212942972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 8.55D+03 9.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 3.57D+03 8.20D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 6.98D+00 2.80D-01. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 2.94D-03 4.48D-03. 51 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 2.98D-07 4.59D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 1.01D-11 3.88D-07. 1 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 1.06D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.356 13.564 135.537 -17.049 0.658 97.791 1394.574 95.224 293.382 -210.808 7.877 206.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1914.700S Fri Nov 3 03:36:03 2017 -19.00881 -18.93040 -14.30487 -14.29276 -14.16603 -10.19377 -10.15820 -10.12937 -10.11116 -10.07039 -10.06465 -10.06408 -10.02152 -10.02062 -10.01202 -1.23502 -1.13887 -1.09665 -1.01079 -0.96210 -0.90184 -0.85600 -0.83695 -0.82236 -0.78906 -0.75333 -0.73292 -0.70368 -0.69134 -0.68910 -0.64555 -0.62874 -0.61642 -0.60007 -0.58830 -0.56954 -0.54910 -0.54769 -0.53995 -0.53451 -0.53267 -0.52802 -0.51970 -0.51259 -0.50699 -0.49877 -0.49243 -0.48524 -0.46747 -0.46537 -0.43734 -0.41956 -0.40801 -0.40701 -0.40383 -0.38718 -0.32248 -0.28836 -0.18340 -0.16178 -0.13974 -0.11525 -0.09098 -0.08588 -0.07480 -0.06310 -0.04986 -0.04418 -0.03171 -0.02383 -0.01795 -0.01011 -0.00639 -0.00335 -0.00101 0.00295 0.01050 0.01660 0.02762 0.03317 0.04077 0.05090 0.05416 0.05478 0.06575 0.07853 0.08008 0.08183 0.08430 0.09040 0.10226 0.10825 0.11423 0.12358 0.13418 0.14574 0.15648 0.15986 0.17411 0.18013 0.18095 0.18661 0.19352 0.20470 0.21286 0.21797 0.22828 0.23278 0.24187 0.24552 0.25883 0.27596 0.29122 0.30394 0.30805 0.31965 0.34027 0.34664 0.35133 0.36272 0.37459 0.38096 0.39428 0.40536 0.43977 0.49700 0.52246 0.52884 0.54555 0.58166 0.59406 0.63925 0.64655 0.65277 0.65689 0.67736 0.68383 0.71719 0.73291 0.76609 0.77083 0.78341 0.79416 0.80743 0.82374 0.83228 0.86167 0.86333 0.90687 0.93076 0.93410 0.94300 0.95857 0.96973 0.97900 0.98552 1.00298 1.01371 1.02633 1.05841 1.08956 1.09672 1.12480 1.12763 1.20839 1.23287 1.29317 1.31783 1.35399 1.50058 1.54625 22.15154 22.31392 22.36011 22.37819 22.41710 22.43937 22.45994 22.48533 22.53085 22.54714 31.17782 31.24706 31.34033 41.30003 41.36875 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 O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.150237 -0.107275 -0.011108 -0.053374 -0.108925 -0.391019 -0.392111 -0.375740 -0.375109 -0.403718 -0.405983 -0.432842 0.274353 0.117587 -0.705362 0.216555 0.253496 0.254033 0.218201 0.189611 0.242440 0.243057 0.193075 0.213432 0.253528 0.252912 0.231747 0.286832 0.275167 0.352533 0.259073 0.277865 0.307304 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C C C C C C -0.150237 -0.107275 -0.011108 -0.053374 0.243609 0.079032 0.080123 0.056312 0.061024 0.063242 0.078676 0.129156 0.274353 0.117587 0.138880 1.00000 -1.52667890e+00 2.22954020e-01 1.07932836e-01 3.33356210e+02 1.35642201e+01 1.35537387e+02 -1.70485303e+01 6.58116999e-01 9.77913551e+01 -18.5977 -8.8649 -3.6912 -0.0002 0.0001 0.0007 16.5228 31.4676 39.2221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7512 31.4523 38.6095 61.3655 66.2904 94.7853 155.2636 184.9576 217.7821 248.1977 253.7679 290.0209 301.6452 310.4940 407.8862 412.2871 414.9417 433.6909 492.0827 508.6126 536.5338 577.7621 597.2924 651.0975 659.7806 679.5531 741.7221 777.1826 792.8075 811.5540 839.6219 842.0936 877.1417 888.2394 898.6238 940.0730 981.9997 987.3030 1018.4551 1024.7131 1027.4646 1083.3325 1097.7472 1101.5088 1119.7867 1131.9079 1149.9091 1193.4034 1206.0628 1244.7902 1264.9579 1270.7461 1280.1772 1305.7761 1312.6774 1324.2809 1329.5956 1333.6460 1340.4973 1345.5575 1347.6327 1364.5682 1398.2327 1404.3428 1447.8047 1454.1675 1456.5118 1458.2839 1459.5849 1464.0459 1464.6356 1468.4977 1473.8135 1545.3561 1750.8250 2964.5031 2967.2124 2975.9961 2976.8863 2978.7394 2984.8308 2989.0136 3047.3660 3052.9154 3054.3705 3055.2142 3056.5631 3058.4923 3065.7354 3066.8237 3115.4146 3132.4610 3320.4330 3.7783 3.8522 3.0334 1.3196 3.5625 2.8665 5.4683 2.7264 1.8577 2.8699 3.7797 3.5969 2.4814 2.8424 2.5645 2.2287 2.7212 2.9059 4.7960 5.7256 1.6968 5.9615 2.8388 6.8667 7.1213 6.9055 3.6810 1.2544 1.4843 4.9497 1.9633 1.9447 3.0273 3.1574 3.2566 1.3439 2.9547 2.4555 1.9108 2.2178 1.4860 1.5470 2.4187 2.1962 3.3471 1.4020 1.2579 1.8206 1.6475 1.2480 1.3261 1.2394 1.4381 1.4407 1.2458 1.3146 1.3279 1.3009 1.4736 1.3095 1.7962 1.4033 2.0057 1.2068 1.1006 1.0956 1.0892 1.0938 1.0843 1.0974 1.0980 1.1071 1.0945 4.6058 12.5534 1.0654 1.0651 1.0624 1.0623 1.0650 1.0399 1.0622 1.0985 1.0751 1.0979 1.0861 1.0961 1.0994 1.0968 1.1029 1.0980 1.1094 1.0795 0.0004 0.0022 0.0027 0.0029 0.0092 0.0152 0.0777 0.0550 0.0519 0.1042 0.1434 0.1783 0.1330 0.1615 0.2514 0.2232 0.2760 0.3220 0.6842 0.8727 0.2878 1.1725 0.5967 1.7151 1.8264 1.8788 1.1932 0.4464 0.5497 1.9207 0.8155 0.8125 1.3723 1.4677 1.5494 0.6997 1.6787 1.4102 1.1678 1.3720 0.9243 1.0697 1.7173 1.5700 2.4728 1.0583 0.9800 1.5277 1.4119 1.1394 1.2502 1.1791 1.3886 1.4473 1.2647 1.3584 1.3831 1.3632 1.5602 1.3969 1.9219 1.5396 2.3104 1.4023 1.3592 1.3651 1.3614 1.3704 1.3610 1.3859 1.3877 1.4067 1.4008 6.4805 22.6724 5.5167 5.5253 5.5437 5.5468 5.5674 5.4586 5.5915 6.0104 5.9038 6.0348 5.9733 6.0335 6.0593 6.0734 6.1116 6.2788 6.4139 7.0125 0.6360 0.4530 3.8563 2.8010 5.3951 1.4105 1.3325 0.2776 0.0202 2.2903 10.8308 6.6461 3.9297 0.2401 10.7078 0.4410 0.7800 0.1217 53.4327 22.0287 11.2236 37.4662 53.3813 33.1313 13.2169 62.1069 19.2593 2.2412 0.2692 61.0585 1.7717 16.4506 23.2620 83.1073 2.4469 8.0663 77.7360 57.9314 0.1720 3.8107 5.1316 30.0469 4.3572 12.6836 11.2570 3.7270 4.3456 58.1803 6.9014 9.2823 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