Gaussian 09 GINC-KIMIK2069 CBGUSER 000089343 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,5,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27930.inp" -scrdir="/scratch/" chk=000089343.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089343 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 3 27 13 17 4 6 18 5 19 20 7 8 9 10 11 21 12 22 14 23 15 24 13 25 13 26 16 28 16 29 30 31 32 33 1.4289 0.9719 1.361 1.4268 1.5444 1.5124 1.0978 1.4911 1.0987 1.0988 1.3948 1.3949 1.3845 1.3847 1.3948 1.0867 1.3948 1.087 1.3949 1.0861 1.395 1.0858 1.395 1.0866 1.3949 1.0846 1.3948 1.0861 1.3949 1.0862 1.0861 1.0953 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 1 1 1 4 4 6 3 3 3 5 5 19 4 4 7 3 3 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 2 2 11 9 9 16 10 10 16 14 14 15 2 2 2 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 17 17 17 27 17 4 6 18 6 18 18 5 19 20 19 20 20 7 8 8 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 11 12 12 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 107.7041 117.0772 109.48 108.3564 106.4971 113.136 110.6684 108.4614 114.0598 109.8157 109.751 108.2923 109.1983 105.351 120.0022 120.0014 119.9964 119.2525 119.251 121.4965 120.002 120.7147 119.2831 120.0093 120.691 119.2997 119.2549 121.2404 119.5046 119.2429 122.1808 118.5695 120.0 119.6665 120.3335 119.9927 116.1721 123.8352 119.9774 120.023 119.9996 120.0019 120.003 119.9951 120.0045 120.0154 119.9798 119.9993 120.0073 119.9933 111.5487 111.5555 107.1756 112.2664 106.9707 106.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 17 17 13 13 13 1 1 1 6 6 6 18 18 18 1 1 4 4 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 29 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 13 13 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 6 18 11 12 31 32 33 5 19 20 5 19 20 5 19 20 9 10 9 10 9 10 7 8 7 8 7 8 11 21 11 21 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 2 12 2 12 2 11 2 11 15 30 15 30 14 30 14 30 67.0273 -169.1596 -52.6572 179.9954 -0.0252 63.2385 -63.204 -179.9845 -76.3576 161.8905 46.5269 162.6849 40.9329 -74.4307 40.731 -81.0209 163.6155 148.4395 -31.5887 -89.9689 90.0029 33.213 -146.8152 -90.0071 89.9984 32.5814 -147.4131 146.8079 -33.1866 -179.9902 0.1604 0.0043 -179.8451 179.9959 0.039 0.0014 -179.9555 179.991 0.1369 0.0198 -179.8343 -179.9798 -0.9435 -0.0086 179.0277 -0.0095 -179.9651 179.8421 -0.1135 -0.0019 -179.997 179.9556 -0.0394 -0.0191 -179.9468 179.8376 -0.0901 -0.0032 179.7792 -179.0745 0.7079 179.9884 0.009 -0.0563 179.9643 -179.9827 -0.0032 0.0119 179.9914 0.0076 -179.9231 179.9354 0.0046 0.0036 179.9344 -179.7789 0.1519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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= 9045 NPrTT= 46158 LenC2= 7839 LenP2D= 25720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.35D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00346 0.00595 0.00877 0.01338 0.01605 0.01637 0.02128 0.02150 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02162 0.02174 0.02178 0.02185 0.02204 0.02216 0.02237 0.02256 0.04350 0.05170 0.05476 0.05913 0.07922 0.09076 0.10021 0.10701 0.12699 0.14759 0.15966 0.15970 0.15999 0.15999 0.15999 0.16000 0.16001 0.16004 0.16027 0.16107 0.16191 0.16447 0.18815 0.19384 0.21588 0.22000 0.22018 0.22058 0.22946 0.23523 0.24017 0.24605 0.24924 0.25067 0.28463 0.29582 0.32332 0.33467 0.33836 0.33924 0.33991 0.34210 0.34233 0.34293 0.35172 0.35216 0.35220 0.35258 0.35263 0.35270 0.35303 0.35361 0.35627 0.39704 0.40848 0.42232 0.42393 0.43136 0.43261 0.46004 0.46332 0.46491 0.46537 0.46817 0.47062 0.47971 0.48735 0.52852 0.55389 RFO step: Lambda=-4.12357159D-08. 1 2 0.00092903 0.00000043 0.00000029 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.77344 1.87632 2.65170 2.76773 2.96284 2.87646 2.10352 2.87119 2.09005 2.08980 2.68984 2.67804 2.67852 2.67523 2.65578 2.07320 2.67550 2.07275 2.66928 2.07506 2.67119 2.06681 2.68162 2.06797 2.67605 2.06763 2.67355 2.07117 2.67242 2.07150 2.07108 2.09300 2.09310 2.07824 1.88462 2.05107 1.92826 1.88868 1.91492 1.94316 1.88068 1.90814 1.95564 1.88606 1.87485 1.93460 1.93469 1.87485 2.11167 2.11426 2.05616 2.08722 2.11514 2.08026 2.11874 2.08494 2.07946 2.12383 2.08072 2.07830 2.10482 2.09138 2.08695 2.09872 2.07033 2.11388 2.09215 2.12213 2.06890 2.08243 2.08538 2.11536 2.01166 2.17846 2.09305 2.09491 2.09280 2.09546 2.10114 2.08953 2.09250 2.08648 2.09740 2.09927 1.94338 1.94324 1.83483 1.91230 1.91436 1.91431 0.89212 3.02359 -1.17893 -3.13771 -0.00242 1.07009 -1.06964 -3.14130 -1.03133 3.11547 1.09754 -3.13045 1.01636 -1.00157 1.06046 -1.07593 -3.09385 2.78938 -0.38867 -1.37150 1.73364 0.70444 -2.47361 -1.45918 1.63106 0.64934 -2.54361 2.72971 -0.46324 3.09332 -0.05858 0.00142 3.13271 -3.09329 0.07609 -0.00147 -3.11528 3.09727 -0.05478 -0.00859 3.12253 -3.09941 0.06622 0.00587 -3.11169 -0.00290 3.13411 -3.13423 0.00279 0.00299 -3.13312 3.11684 -0.01928 0.00351 3.13810 -3.12765 0.00695 0.00192 -3.13447 3.11887 -0.01752 3.14001 0.00439 0.00286 -3.13276 -3.13943 -0.00441 -0.00341 3.13161 0.00434 3.13767 -3.13024 0.00309 -0.00706 -3.14038 3.12933 -0.00399 0.00002 -0.00002 0.00008 0.00007 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00023 -0.00001 0.00011 0.00009 0.00006 -0.00013 -0.00003 -0.00002 0.00002 -0.00006 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00007 -0.00003 -0.00004 -0.00013 0.00002 0.00007 0.00000 0.00007 -0.00010 -0.00002 0.00003 -0.00008 0.00012 0.00006 -0.00009 0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 0.00009 0.00000 -0.00001 0.00001 -0.00001 -0.00007 0.00008 -0.00004 0.00008 -0.00005 -0.00002 0.00006 -0.00005 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00005 0.00005 0.00110 0.00109 0.00111 -0.00010 -0.00007 0.00003 0.00009 0.00007 -0.00017 0.00000 -0.00007 -0.00003 0.00014 0.00007 -0.00017 0.00001 -0.00006 0.00065 0.00067 0.00056 0.00058 0.00066 0.00068 0.00027 0.00022 0.00013 0.00008 0.00023 0.00017 -0.00003 -0.00015 0.00002 -0.00010 -0.00001 -0.00022 -0.00006 -0.00028 0.00000 -0.00007 -0.00002 -0.00009 0.00003 0.00005 0.00005 0.00007 0.00003 0.00002 0.00015 0.00013 0.00006 0.00001 0.00027 0.00022 -0.00003 -0.00004 0.00003 0.00003 -0.00002 -0.00005 -0.00004 -0.00007 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00005 0.00006 0.00007 0.00006 0.00008 -0.00003 -0.00005 -0.00001 -0.00002 -0.00005 -0.00003 0.00009 0.00012 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00002 -0.00018 -0.00001 -0.00005 0.00002 -0.00011 0.00005 -0.00001 0.00010 0.00005 -0.00007 -0.00002 0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00006 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00008 0.00008 -0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 -0.00006 0.00016 -0.00001 -0.00001 0.00000 0.00005 0.00012 -0.00001 -0.00009 0.00009 -0.00006 0.00001 0.00007 0.00006 0.00014 0.00005 0.00004 0.00011 -0.00010 -0.00010 -0.00003 0.00100 0.00110 0.00099 0.00108 0.00107 0.00116 -0.00040 -0.00032 -0.00044 -0.00036 -0.00044 -0.00035 0.00006 0.00014 -0.00002 0.00006 -0.00007 0.00001 0.00001 0.00009 0.00011 0.00020 0.00002 0.00010 -0.00012 -0.00024 -0.00002 -0.00015 0.00002 0.00004 -0.00006 -0.00004 0.00000 0.00010 -0.00007 0.00002 0.00002 0.00004 -0.00007 -0.00004 -0.00001 0.00002 0.00012 0.00015 -0.00008 -0.00001 -0.00010 -0.00002 0.00007 0.00000 -0.00002 -0.00010 -0.00005 -0.00001 -0.00007 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00018 -0.00004 0.00019 0.00021 0.00010 -0.00010 -0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00026 -0.00004 -0.00009 -0.00011 -0.00009 0.00012 -0.00001 0.00017 -0.00004 -0.00009 0.00000 -0.00006 0.00016 0.00004 -0.00012 0.00007 0.00005 -0.00008 0.00009 -0.00001 -0.00003 -0.00005 0.00008 -0.00003 -0.00007 0.00011 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00007 -0.00004 0.00010 -0.00006 -0.00002 -0.00001 0.00003 -0.00010 0.00004 0.00006 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00005 -0.00010 0.00013 0.00004 0.00004 0.00111 0.00113 0.00123 -0.00011 -0.00015 0.00012 0.00004 0.00008 -0.00010 0.00007 0.00007 0.00002 0.00018 0.00018 -0.00026 -0.00010 -0.00009 0.00166 0.00177 0.00155 0.00166 0.00172 0.00184 -0.00013 -0.00010 -0.00031 -0.00028 -0.00021 -0.00018 0.00003 -0.00001 0.00000 -0.00004 -0.00008 -0.00022 -0.00005 -0.00019 0.00011 0.00013 0.00000 0.00002 -0.00009 -0.00019 0.00002 -0.00008 0.00005 0.00005 0.00009 0.00009 0.00006 0.00010 0.00019 0.00024 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00008 0.00008 -0.00009 -0.00005 -0.00009 -0.00005 0.00004 -0.00001 -0.00001 -0.00005 0.00001 0.00006 -0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00005 2.77362 1.87628 2.65190 2.76794 2.96294 2.87636 2.10349 2.87118 2.09006 2.08976 2.68987 2.67799 2.67853 2.67524 2.65577 2.07319 2.67551 2.07272 2.66926 2.07505 2.67117 2.06679 2.68162 2.06796 2.67601 2.06761 2.67355 2.07116 2.67240 2.07149 2.07107 2.09296 2.09307 2.07823 1.88436 2.05103 1.92817 1.88857 1.91483 1.94328 1.88067 1.90831 1.95560 1.88597 1.87485 1.93453 1.93485 1.87488 2.11155 2.11433 2.05622 2.08714 2.11523 2.08025 2.11871 2.08490 2.07953 2.12380 2.08065 2.07841 2.10482 2.09139 2.08693 2.09871 2.07028 2.11394 2.09211 2.12223 2.06884 2.08241 2.08537 2.11539 2.01156 2.17850 2.09311 2.09491 2.09280 2.09545 2.10116 2.08953 2.09248 2.08647 2.09742 2.09926 1.94332 1.94319 1.83473 1.91243 1.91440 1.91435 0.89323 3.02472 -1.17771 -3.13782 -0.00257 1.07021 -1.06960 -3.14123 -1.03143 3.11554 1.09761 -3.13043 1.01654 -1.00139 1.06019 -1.07602 -3.09395 2.79104 -0.38690 -1.36995 1.73530 0.70617 -2.47177 -1.45931 1.63096 0.64902 -2.54389 2.72950 -0.46341 3.09334 -0.05859 0.00141 3.13267 -3.09337 0.07587 -0.00152 -3.11547 3.09738 -0.05465 -0.00860 3.12255 -3.09949 0.06603 0.00589 -3.11177 -0.00285 3.13417 -3.13413 0.00288 0.00305 -3.13302 3.11704 -0.01904 0.00349 3.13811 -3.12769 0.00693 0.00190 -3.13449 3.11895 -0.01744 3.13993 0.00434 0.00277 -3.13281 -3.13939 -0.00442 -0.00341 3.13155 0.00436 3.13774 -3.13025 0.00313 -0.00705 -3.14042 3.12933 -0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.004306 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.849830e-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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 3 27 13 17 4 6 18 5 19 20 7 8 9 10 11 21 12 22 14 23 15 24 13 25 13 26 16 28 16 29 30 31 32 33 1.4676 0.9929 1.4032 1.4646 1.5679 1.5222 1.1131 1.5194 1.106 1.1059 1.4234 1.4172 1.4174 1.4157 1.4054 1.0971 1.4158 1.0969 1.4125 1.0981 1.4135 1.0937 1.4191 1.0943 1.4161 1.0941 1.4148 1.096 1.4142 1.0962 1.096 1.1076 1.1076 1.0998 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 13 1 1 1 4 4 6 3 3 3 5 5 19 4 4 7 3 3 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 2 2 11 9 9 16 10 10 16 14 14 15 2 2 2 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 17 17 17 27 17 4 6 18 6 18 18 5 19 20 19 20 20 7 8 8 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 11 12 12 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 107.9806 117.5179 110.4814 108.2132 109.7166 111.3348 107.7548 109.3285 112.0501 108.0631 107.4209 110.8442 110.8495 107.4207 120.9898 121.1381 117.8094 119.5888 121.1888 119.1899 121.3947 119.4584 119.1443 121.6867 119.2166 119.0779 120.5971 119.827 119.5732 120.2479 118.6213 121.1162 119.8715 121.589 118.539 119.3144 119.4836 121.2012 115.2599 124.8164 119.9228 120.0293 119.9087 120.0608 120.3867 119.7215 119.8912 119.5466 120.1724 120.2793 111.3477 111.3396 105.128 109.5665 109.6847 109.6817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 17 17 13 13 13 1 1 1 6 6 6 18 18 18 1 1 4 4 18 18 3 3 19 19 20 20 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 13 13 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 4 6 18 11 12 31 32 33 5 19 20 5 19 20 5 19 20 9 10 9 10 9 10 7 8 7 8 7 8 11 21 11 21 12 22 12 22 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 2 12 2 12 2 11 2 11 15 30 15 30 14 30 14 51.1149 173.2388 -67.548 -179.7776 -0.1386 61.3115 -61.2859 -179.9833 -59.0911 178.5033 62.8845 -179.3614 58.233 -57.3858 60.7596 -61.646 -177.2648 159.8198 -22.2692 -78.5809 99.3301 40.3617 -141.7273 -83.6049 93.4527 37.2043 -145.7381 156.401 -26.5414 177.2339 -3.3562 0.0811 179.491 -177.2325 4.3594 -0.0841 -178.4923 177.4606 -3.1389 -0.4924 178.9081 -177.5828 3.7942 0.3363 -178.2866 -0.1662 179.5715 -179.5779 0.1598 0.1716 -179.5147 178.5819 -1.1045 0.2009 179.8 -179.2011 0.398 0.1103 -179.592 178.6984 -1.0039 179.9096 0.2515 0.1639 -179.4942 -179.8761 -0.2528 -0.1953 179.428 0.2489 179.7755 -179.3496 0.177 -0.4043 -179.9304 179.2974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,5,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.614908 0.000000 1.428874 6.428337 0.000000 2.428754 5.641933 1.544446 0.000000 3.116749 4.150830 2.546854 1.491104 0.000000 2.385376 7.865093 1.512362 2.551091 3.866159 0.000000 4.200863 3.658425 3.375001 2.499766 1.394810 4.569512 0.000000 3.364775 3.658644 3.374995 2.499851 1.394921 4.783358 2.415935 0.000000 3.613056 8.383309 2.500132 3.360173 4.548782 1.384549 4.882715 5.684044 0.000000 2.733402 8.814372 2.500206 3.360534 4.759427 1.384657 5.682433 5.441704 2.416080 0.000000 5.214219 2.386596 4.604199 3.781499 2.415929 5.894605 1.394836 2.789656 6.213402 6.991940 0.000000 4.567508 2.387056 4.604219 3.781630 2.416111 6.061915 2.789863 1.394833 6.861097 6.797747 2.416123 0.000000 5.366136 1.361045 5.109099 4.280889 2.789785 6.532986 2.416071 2.415891 7.086870 7.473105 1.395003 1.394901 0.000000 4.728914 9.755175 3.781972 4.586484 5.868347 2.398001 6.207732 6.989174 1.394911 2.789881 7.552754 8.207172 8.453145 0.000000 4.096409 10.127991 3.782008 4.586673 6.033041 2.398003 6.854489 6.793538 2.789714 1.394975 8.205118 8.154278 8.779447 2.415940 0.000000 4.921996 10.550388 4.281320 5.090079 6.503084 2.768957 7.078611 7.467939 2.415955 2.416182 8.449970 8.778724 9.213164 1.394768 1.394929 0.000000 7.105853 1.426766 7.177044 6.418736 4.965869 8.659587 4.793364 4.103754 9.339582 9.467592 3.670824 2.709156 2.378228 10.715658 10.827410 11.394169 0.000000 2.034130 6.122808 1.097788 2.187995 2.690735 2.131636 3.123182 3.604486 2.621627 3.329220 4.245065 4.610742 4.875748 3.986920 4.484003 4.744686 6.975590 0.000000 3.355317 6.076865 2.177812 1.098680 2.111602 2.671379 2.615686 3.330065 3.083564 3.575481 3.981768 4.483639 4.741902 4.202150 4.575205 4.834211 6.998450 2.664977 0.000000 2.586508 6.092252 2.177041 1.098758 2.123246 2.920875 3.336973 2.634382 3.946185 3.280516 4.493773 3.999868 4.756698 5.001233 4.494563 5.227473 6.689415 3.076905 1.747434 0.000000 4.549267 4.530525 3.443609 2.719022 2.162162 4.360866 1.086745 3.405553 4.369975 5.587668 2.146962 3.876545 3.396036 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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 1.13228 0.85951 0.94066 0.91327 1.09783 1.06888 1.30090 0.32190 0.33597 0.48915 1.13221 0.85947 0.93906 0.87976 1.02151 1.14923 1.30423 0.18203 0.30569 0.46362 1.17439 0.81393 0.74401 0.61418 0.91638 0.75484 0.90338 0.12772 0.02599 0.14970 1.17421 0.81405 0.72404 0.68819 0.87731 0.94671 0.88105 0.08223 0.31398 0.13202 1.17431 0.81394 0.75389 0.36201 0.91274 0.91995 0.78899 -0.15371 -0.26142 0.18643 1.17433 0.81388 0.75972 0.35577 0.90101 0.93109 0.78919 -0.17616 -0.19654 0.14980 1.17436 0.81401 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0.52037 0.22858 0.49698 0.14512 0.52124 0.25033 0.52123 0.24986 0.52086 0.24826 0.51658 0.25968 0.51680 0.26057 0.51642 0.23229 -2.2475 -0.4331 0.2423 2.3017 -87.1520 -93.5368 -104.7353 13.6285 4.4207 -2.8278 7.9894 1.6046 -9.5940 13.6285 4.4207 -2.8278 -40.4074 15.0951 -3.4815 1.4413 -50.9796 9.9451 -5.3533 -1.4928 1.5531 -13.2517 -6620.2340 -703.9654 -257.3720 309.4516 101.4802 -22.4461 -12.1384 -8.3955 9.8115 -1320.0072 -1408.6030 -173.0798 -25.0423 5.5963 -4.8092 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,5,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358428 0.000000 1.467641 6.481628 0.000000 2.494489 5.771343 1.567868 0.000000 2.986020 4.253431 2.560332 1.519369 0.000000 2.422275 7.976882 1.522159 2.551805 3.903029 0.000000 3.952181 3.684448 3.358002 2.561564 1.423402 4.714747 0.000000 3.286555 3.763818 3.444628 2.558056 1.417156 4.767954 2.432399 0.000000 3.724907 8.710378 2.541001 3.276752 4.649102 1.417413 5.177746 5.746405 0.000000 2.766065 8.820899 2.559868 3.486762 4.803836 1.415669 5.830470 5.362309 2.443446 0.000000 4.904490 2.383730 4.591794 3.858457 2.466845 6.026085 1.405379 2.817171 6.550263 7.077949 0.000000 4.390681 2.498692 4.666393 3.867099 2.474007 6.078694 2.825429 1.415814 7.022596 6.704672 2.454365 0.000000 5.088846 1.403220 5.134774 4.372153 2.853686 6.612647 2.444455 2.444000 7.364235 7.458510 1.419053 1.416107 0.000000 4.859815 10.096504 3.845309 4.528565 5.972528 2.458137 6.554043 7.009486 1.412522 2.826906 7.938662 8.332324 8.737859 0.000000 4.168182 10.192390 3.855762 4.682271 6.093664 2.453215 7.081050 6.698253 2.819063 1.413532 8.379569 8.066405 8.817737 2.444341 0.000000 5.041437 10.773150 4.363369 5.113538 6.595056 2.842008 7.396123 7.424305 2.448880 2.453631 8.762151 8.796795 9.391901 1.414783 1.414184 0.000000 6.997966 1.464618 7.353666 6.650290 5.159446 8.834450 4.895122 4.306330 9.712011 9.509344 3.725568 2.891652 2.452188 11.072371 10.895476 11.614930 0.000000 2.120224 6.313137 1.113137 2.182130 2.790615 2.162790 3.099977 3.859456 2.712944 3.383960 4.284951 4.876724 5.047565 4.094172 4.564600 4.853846 7.329745 0.000000 3.429814 6.251015 2.181009 1.106004 2.174307 2.760499 2.747448 3.407633 2.980648 3.877399 4.127296 4.607412 4.890866 4.179237 4.859468 4.987660 7.260934 2.496860 0.000000 2.738845 6.281767 2.172410 1.105873 2.174275 2.743521 3.445099 2.701223 3.616005 3.263547 4.622575 4.104662 4.887882 4.653693 4.385144 4.976776 6.979354 3.079323 1.782851 0.000000 4.313992 4.546675 3.404891 2.767888 2.183035 4.575505 1.097089 3.429905 4.742065 5.847507 2.163438 3.922455 3.434250 6.092614 6.987522 7.097201 5.853925 2.913983 2.565808 3.781959 0.000000 3.175326 4.661705 3.561798 2.760936 2.174595 4.677105 3.428971 1.096850 5.796496 4.989177 3.913790 2.171879 3.433865 6.940209 6.281609 7.151788 4.960529 4.240187 3.715841 2.474522 4.340480 0.000000 4.103947 8.330750 2.741102 3.280425 4.468636 2.182452 4.702258 5.729813 1.098072 3.439892 6.055825 6.900777 7.035608 2.175310 3.917046 3.441004 9.449416 2.534405 2.743838 3.883302 4.074304 5.979015 0.000000 2.378083 8.516928 2.750202 3.629469 4.733504 2.164179 5.887902 5.008787 3.427717 1.093709 7.013766 6.297447 7.192062 3.920303 2.189094 3.450643 9.058842 3.678671 4.283765 3.270995 6.098166 4.489257 4.334117 0.000000 5.797656 2.559228 5.395851 4.747038 3.465444 6.789925 2.187198 3.911278 7.163504 7.931376 1.094320 3.435639 2.166810 8.546772 9.200155 9.477393 4.020773 4.916316 4.855701 5.588235 2.513038 5.007796 6.537052 7.939285 0.000000 4.988709 2.792469 5.479616 4.731277 3.455646 6.839680 3.919409 2.174060 7.883884 7.299331 3.454101 1.094144 2.192681 9.151471 8.653247 9.496924 2.591757 5.787537 5.540717 4.787101 5.016446 2.487467 7.852225 6.758762 4.347538 0.000000 0.992907 5.436136 2.009854 2.588970 2.528514 3.279735 3.432794 2.589349 4.498361 3.726851 4.177684 3.520398 4.213955 5.723071 5.137152 5.990868 6.034164 2.419753 3.607861 2.930862 3.992389 2.635088 4.709837 3.278547 5.098478 4.105452 0.000000 5.837459 10.748494 4.717127 5.294673 6.695449 3.448818 7.119470 7.830280 2.177234 3.922895 8.501622 9.120493 9.414490 1.096017 3.439360 2.180903 11.802921 4.803793 4.764531 5.498187 6.519814 7.841162 2.500967 5.016207 9.011619 9.991659 6.657931 0.000000 4.794881 10.910654 4.734035 5.529292 6.889003 3.443808 7.968594 7.332213 3.915217 2.176267 9.225660 8.687409 9.548385 3.438466 1.096189 2.178682 11.508964 5.507937 5.801245 5.092583 7.959495 6.784628 5.013164 2.522309 10.093201 9.170839 5.747749 4.346645 0.000000 6.104633 11.857599 5.459275 6.167932 7.662645 3.937975 8.458680 8.481273 3.442807 3.447142 9.833734 9.863985 10.473014 2.182060 2.182666 1.095968 12.694713 5.929274 5.988080 5.978383 8.126848 8.170580 4.346197 4.359404 10.535861 10.547690 7.063661 2.514637 2.513084 0.000000 7.207071 2.133736 7.530425 6.652611 5.210742 8.951169 5.125390 4.231683 9.845230 9.558951 4.094823 2.877875 2.776906 11.162072 10.911101 11.651559 1.107566 7.643409 7.248164 6.832268 6.123404 4.748591 9.633819 9.092137 4.517259 2.383308 6.284776 11.905005 11.486355 12.709829 0.000000 6.591926 2.133680 7.154926 6.638054 5.213252 8.628584 5.127678 4.233438 9.615657 9.193910 4.096799 2.879205 2.776628 10.963212 10.595382 11.410732 1.107623 7.170427 7.380506 6.928902 6.128524 4.759932 9.444397 8.648600 4.521609 2.389211 5.606959 11.758145 11.144861 12.490908 1.809757 0.000000 7.996009 2.048242 8.327693 7.646582 6.138155 9.824800 5.716487 5.371992 10.655970 10.543919 4.431682 3.963834 3.328354 12.033013 11.934390 12.623897 1.099758 8.221289 8.203074 8.026996 6.594850 6.056727 10.333203 10.109671 4.485680 3.685639 7.024582 12.730053 12.566384 13.708286 1.804649 1.804663 0.000000 1.7669286 0.1657513 0.1570676 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= 194 194 194 194 194 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 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= 9045 NPrTT= 46158 LenC2= 7808 LenP2D= 25523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.53D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.357918928705 -730.455522920586 -0.097603991880 -730.624470891754 -0.168947971169 -730.635524460857 -0.011053569103 -730.641191059062 -0.005666598205 -730.642078348305 -0.000887289243 -730.642092819119 -0.000014470814 -730.642097057713 -0.000004238594 -730.642154679899 -0.000057622186 -730.642154912314 -0.000000232415 -730.642154941975 -0.000000029661 -730.642155062335 -0.000000120360 -730.642155068383 -0.000000006048 -730.642155068444 -0.000000000061 -730.642155068477 -0.000000000033 -730.642155068469 0.000000000008 -730.642155068 16 7.280927900190e+02 -3.902131018681e+03 1.343539037713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84250702e-01 -1.70381905e-01 9.53242682e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010864285 -0.026338817 -0.004281384 -0.021297393 0.028186662 -0.007004338 0.003336114 0.011026257 0.003001012 0.007613023 0.009578352 0.010864539 0.016217261 -0.006658265 0.003222758 -0.032305208 -0.008915280 -0.004874288 -0.007722238 0.006778658 -0.003495082 -0.002646898 -0.002565745 -0.002120950 0.004523672 0.014346280 -0.001743477 0.010734617 -0.015370730 0.009299105 -0.000768457 0.018200285 -0.002823257 0.008668248 -0.019109019 0.003044885 0.005165985 -0.013813271 0.002479938 0.004561087 0.012417551 -0.001214928 0.006793681 -0.007468893 0.003713788 0.013729712 0.002145379 0.002022802 -0.019507122 -0.003527965 -0.002934520 -0.003779553 0.013309888 -0.001062918 0.004899651 0.004683195 0.000486705 0.006056978 -0.005970449 -0.000624569 0.004245285 0.004448423 0.000993358 0.003612037 -0.004910370 0.003007306 -0.005454043 0.004148482 -0.002985297 -0.006409665 -0.003518536 -0.002927864 -0.005230840 0.003853992 -0.001175610 -0.007050980 -0.001524294 -0.000939305 -0.016126343 -0.006149010 -0.005245729 0.002892693 0.006167457 -0.001112402 0.004170021 -0.004965314 0.001964161 0.006761783 0.001316422 0.000802167 0.002693628 -0.007114493 0.005345571 0.004143398 -0.008099734 -0.002429387 -0.003384418 0.005412902 -0.001252791 0.032305208 0.008991473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.661215251082 -730.661275842384 -0.000060591301 -730.661275843735 -0.000000001351 -730.661276085385 -0.000000241650 -730.661276156148 -0.000000070763 -730.661276159273 -0.000000003125 -730.661276159390 -0.000000000117 -730.661276159406 -0.000000000017 -730.661276159417 -0.000000000011 -730.661276159 9 7.269093882064e+02 -3.870670609059e+03 1.328516120056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 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 -18.797205 -18.754435 -9.969950 -9.955460 -9.955321 -9.916239 -9.913676 -9.913362 -9.912413 -9.909249 -9.908171 -9.903197 -9.901665 -9.901025 -9.899798 -9.899209 -9.893728 -0.972793 -0.925531 -0.784178 -0.770837 -0.718285 -0.691518 -0.684076 -0.667046 -0.656430 -0.624192 -0.574580 -0.559624 -0.541055 -0.526649 -0.512955 -0.484066 -0.457131 -0.450975 -0.435674 -0.427665 -0.417274 -0.405269 -0.399392 -0.394939 -0.383902 -0.381779 -0.372911 -0.366822 -0.364490 -0.340184 -0.339502 -0.323442 -0.314277 -0.308328 -0.299496 -0.292051 -0.284128 -0.279869 -0.271927 -0.234535 -0.223902 -0.218378 -0.211013 -0.194065 -0.047340 -0.039078 -0.030899 -0.025196 0.038962 0.059891 0.082465 0.087339 0.089188 0.098937 0.102259 0.111454 0.119959 0.130143 0.134656 0.139128 0.144119 0.148553 0.153896 0.154007 0.159960 0.163857 0.172695 0.179205 0.188321 0.193955 0.194639 0.208646 0.213352 0.226694 0.234060 0.238014 0.251130 0.274624 0.279877 0.284289 0.289155 0.291538 0.293615 0.301803 0.310374 0.313242 0.326544 0.331090 0.339387 0.345566 0.354263 0.356689 0.362943 0.370000 0.375219 0.379546 0.386601 0.393214 0.395135 0.407544 0.410456 0.415017 0.418131 0.423290 0.426565 0.435174 0.439163 0.446923 0.454355 0.468827 0.483304 0.487327 0.498469 0.508240 0.545756 0.552555 0.567790 0.586014 0.597073 0.611096 0.619498 0.629216 0.636995 0.652025 0.671197 0.675823 0.702024 0.717804 0.733147 0.749986 0.779228 0.784709 0.795796 0.813565 0.823534 0.856768 0.905538 0.917269 0.919245 0.930368 0.955206 0.961183 0.967413 1.006108 1.023027 1.031663 1.038853 1.041863 1.050002 1.065140 1.083675 1.100616 1.114001 1.136241 1.142601 1.168087 1.175861 1.225030 1.254604 1.274867 1.301330 1.327870 1.356870 1.394004 1.467711 1.506672 1.748439 1.781480 22.278345 22.354248 22.507340 22.520591 22.544859 22.562461 22.569030 22.611577 22.638093 22.668323 22.682072 22.689890 22.709584 22.776828 22.785685 41.537122 41.554826 29.116494 29.118057 15.957207 15.958341 15.959470 15.955437 15.954878 15.954596 15.955000 15.954507 15.954489 15.955674 15.955867 15.955018 15.956193 15.956081 15.954675 2.539474 2.501962 1.531152 1.506151 1.594131 1.618460 1.616494 1.607979 1.604301 1.682640 1.622004 1.437474 1.434834 1.512427 1.485642 1.432098 1.082104 1.392014 1.387289 1.384676 1.160636 1.258738 1.348136 1.255101 1.373481 1.239298 1.359056 1.364628 1.251251 1.139633 1.253647 1.400945 1.328980 1.248693 1.564249 1.462734 2.016675 1.649511 1.826636 1.169384 1.722623 1.231188 1.590702 1.693478 1.375245 1.522112 1.387006 1.534725 1.882139 1.601854 1.422422 1.371586 1.289691 1.339990 1.398860 1.345211 1.203119 1.471520 1.312001 1.305586 1.274132 1.428001 1.302837 1.300422 1.313330 1.190174 1.379967 1.540457 1.208573 1.629882 1.755686 1.128319 1.410380 1.110565 1.253123 1.209802 1.235868 1.457277 1.305785 1.436032 1.397984 1.715007 1.568629 1.436276 1.441132 1.953101 1.515525 1.690110 1.766277 1.402786 1.893283 1.798030 1.879919 1.673856 1.722342 1.923242 1.527752 1.902407 1.497433 1.623740 1.633764 1.996863 1.807987 2.132042 1.802064 1.892817 2.194080 2.061420 1.987679 2.096219 1.771064 1.685767 1.930305 1.796268 1.979092 2.135464 1.984804 2.366847 2.511616 2.364466 2.966665 2.268263 3.186786 2.012440 2.056250 1.886920 2.231801 2.303600 2.825850 2.494763 2.488376 2.644485 2.593309 2.601264 2.507541 2.940985 2.879981 2.899244 2.920496 2.939816 2.979169 2.932973 2.905570 2.984401 2.913265 2.941597 3.009318 2.578487 3.051391 2.760138 2.819444 2.820479 2.724494 2.791759 2.711814 2.626334 2.572206 2.716606 2.821492 2.724834 2.908480 2.702402 2.784475 2.846227 2.940772 2.963596 4.903891 5.377365 57.410439 57.405826 57.391383 57.412857 57.408414 57.406219 57.408611 57.405015 57.399852 57.379299 57.392337 57.396800 57.398027 57.381701 57.382596 105.847315 105.841646 7.269093882064D+02 PT2259.400S 2017-06-17T11:57:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.460353 -0.236807 -0.224502 -0.633780 0.502871 0.497898 -0.399115 -0.465658 -0.457012 -0.384526 -0.357223 -0.384351 0.339262 -0.234201 -0.234844 -0.247854 -0.564814 0.220800 0.229523 0.237080 0.245337 0.255650 0.239884 0.270548 0.251356 0.251046 0.357896 0.228433 0.228911 0.230886 0.223742 0.222625 0.251293 0.00000 -9.91624 -9.91368 -9.91336 -9.91241 -9.90925 -9.90817 -9.90320 -9.90167 -9.90102 -9.89980 -9.89921 -9.89373 -0.97279 -0.92553 -0.78418 -0.77084 -0.71829 -0.69152 -0.68408 -0.66705 -0.65643 -0.62419 -0.57458 -0.55962 -0.54106 -0.52665 -0.51296 -0.48407 -0.45713 -0.45098 -0.43567 -0.42766 -0.41727 -0.40527 -0.39939 -0.39494 -0.38390 -0.38178 -0.37291 -0.36682 -0.36449 -0.34018 -0.33950 -0.32344 -0.31428 -0.30833 -0.29950 -0.29205 -0.28413 -0.27987 -0.27193 -0.23454 -0.22390 -0.21838 -0.21101 -0.19406 -0.04734 -0.03908 -0.03090 -0.02520 0.03896 0.05989 0.08246 0.08734 0.08919 0.09894 0.10226 0.11145 0.11996 0.13014 0.13466 0.13913 0.14412 0.14855 0.15390 0.15401 0.15996 0.16386 0.17269 0.17921 0.18832 0.19396 0.19464 0.20865 0.21335 0.22669 0.23406 0.23801 0.25113 0.27462 0.27988 0.28429 0.28915 0.29154 0.29362 0.30180 0.31037 0.31324 0.32654 0.33109 0.33939 0.34557 0.35426 0.35669 0.36294 0.37000 0.37522 0.37955 0.38660 0.39321 0.39513 0.40754 0.41046 0.41502 0.41813 0.42329 0.42656 0.43517 0.43916 0.44692 0.45436 0.46883 0.48330 0.48733 0.49847 0.50824 0.54576 0.55256 0.56779 0.58601 0.59707 0.61110 0.61950 0.62922 0.63699 0.65202 0.67120 0.67582 0.70202 0.71780 0.73315 0.74999 0.77923 0.78471 0.79580 0.81357 0.82353 0.85677 0.90554 0.91727 0.91925 0.93037 0.95521 0.96118 0.96741 1.00611 1.02303 1.03166 1.03885 1.04186 1.05000 1.06514 1.08367 1.10062 1.11400 1.13624 1.14260 1.16809 1.17586 1.22503 1.25460 1.27487 1.30133 1.32787 1.35687 1.39400 1.46771 1.50667 1.74844 1.78148 22.27835 22.35425 22.50734 22.52059 22.54486 22.56246 22.56903 22.61158 22.63809 22.66832 22.68207 22.68989 22.70958 22.77683 22.78568 41.53712 41.55483 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 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0.79955 0.07072 0.13583 0.23630 1.17432 0.81413 0.74568 0.53001 0.91546 0.90848 0.81224 0.07354 0.13233 0.25341 1.17448 0.81404 0.77631 0.32380 0.76155 0.94794 0.81665 -0.03281 -0.07205 0.17102 1.17442 0.81415 0.75513 0.52048 0.90978 0.93136 0.76240 0.02952 0.09772 0.23766 1.17442 0.81414 0.75498 0.52333 0.91344 0.92984 0.75895 0.02943 0.08117 0.24258 1.17442 0.81418 0.75494 0.53294 0.92809 0.90913 0.76507 0.14754 -0.02719 0.24378 1.17435 0.81432 0.74831 0.68739 0.87960 0.79338 0.96211 0.17830 0.10998 0.18987 0.51583 0.27157 0.51170 0.25878 0.51046 0.25440 0.51593 0.24831 0.51526 0.23048 0.51643 0.25849 0.51157 0.21060 0.51145 0.23790 0.51540 0.24268 0.48350 0.16193 0.51649 0.26065 0.51631 0.26111 0.51616 0.25818 0.51161 0.26675 0.51165 0.26712 0.51292 0.24035 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.472730 -0.266069 -0.203721 -0.626219 0.470305 0.462014 -0.369089 -0.434156 -0.416935 -0.391367 -0.354136 -0.359607 0.319066 -0.232619 -0.222263 -0.242885 -0.537611 0.212603 0.229515 0.235145 0.235762 0.254260 0.225083 0.277831 0.250653 0.241916 0.354569 0.222852 0.222576 0.225656 0.221640 0.221226 0.246733 0.00000 -9.32635453e-01 -1.17065788e-01 4.01863648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3705 -0.2976 1.0214 2.5983 -85.3249 -91.9062 -107.2522 13.0343 3.3162 -3.6036 9.5029 2.9215 -12.4244 13.0343 3.3162 -3.6036 -47.1296 13.6247 5.6203 1.8069 -58.3310 20.3999 -8.2683 1.6908 3.1181 -1.9221 -6796.2143 -681.1053 -285.0987 297.0451 45.5282 -53.6242 -15.4024 -41.1234 -2.2702 -1312.5799 -1477.9355 -175.7989 -6.8429 1.9226 -8.3238 0 -730.6612762 5.224E-9 2.209E-5 7.0651623,2.1720939,-9.2372562,9.6906723,2.465545,-2.6791988 C01 [X(C15H16O2)] -0.9326355 -0.1170658 0.4018636 @ -0.000007114 -0.000049803 -0.000001518 -0.000035524 0.000071697 -0.000026062 0.000047151 0.000056682 -0.000017175 -0.000036210 -0.000009174 0.000033831 -0.000009217 -0.000024466 0.000002281 -0.000019262 -0.000013679 -0.000000646 0.000001965 0.000020655 -0.000001856 0.000014296 -0.000008480 0.000006514 -0.000015145 -0.000000175 -0.000002778 0.000010389 -0.000008987 -0.000008979 -0.000009325 0.000001364 -0.000004161 -0.000027765 0.000016663 -0.000011461 0.000094015 -0.000027621 0.000025738 0.000000168 0.000000587 -0.000004502 -0.000006254 0.000005479 0.000001392 0.000001457 0.000005920 -0.000002969 -0.000035926 -0.000106307 0.000025299 -0.000011664 -0.000015446 -0.000000066 0.000003587 0.000009119 -0.000014642 0.000006000 0.000015337 0.000000703 0.000003422 -0.000008341 -0.000001199 0.000005839 0.000011355 -0.000001970 0.000001914 0.000000179 -0.000003597 0.000000809 0.000006317 0.000007996 -0.000005532 -0.000009188 -0.000005813 0.000011493 0.000002634 0.000010068 0.000018541 0.000016968 0.000002080 -0.000002462 0.000000578 -0.000006989 0.000003468 0.000005054 0.000002077 -0.000001922 0.000001765 -0.000001018 -0.000000259 0.000017249 -0.000004033 -0.000002253 0.000014329 0.000002068 0.000001324 0.000001737 0.000001386 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,5,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000089343 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,5,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28566.inp" -scrdir="/scratch/" chk=000089343-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000089343 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000112 0.000024 0.060176 0.016577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.656564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.5838135203 202 472 202 61 61 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,5,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358429 0.000000 1.467640 6.481628 0.000000 2.494489 5.771343 1.567868 0.000000 2.986020 4.253432 2.560332 1.519368 0.000000 2.422275 7.976882 1.522158 2.551805 3.903029 0.000000 3.952181 3.684448 3.358002 2.561564 1.423402 4.714747 0.000000 3.286555 3.763818 3.444627 2.558055 1.417156 4.767954 2.432400 0.000000 3.724907 8.710378 2.541000 3.276752 4.649102 1.417413 5.177746 5.746405 0.000000 2.766065 8.820899 2.559868 3.486762 4.803836 1.415669 5.830470 5.362309 2.443446 0.000000 4.904490 2.383730 4.591794 3.858457 2.466845 6.026085 1.405379 2.817171 6.550263 7.077949 0.000000 4.390681 2.498693 4.666393 3.867099 2.474006 6.078693 2.825430 1.415813 7.022595 6.704671 2.454366 0.000000 5.088846 1.403221 5.134774 4.372153 2.853686 6.612646 2.444455 2.444000 7.364235 7.458509 1.419054 1.416107 0.000000 4.859815 10.096504 3.845309 4.528565 5.972528 2.458137 6.554043 7.009485 1.412522 2.826906 7.938662 8.332324 8.737859 0.000000 4.168182 10.192391 3.855762 4.682272 6.093665 2.453216 7.081050 6.698254 2.819063 1.413533 8.379569 8.066405 8.817738 2.444341 0.000000 5.041437 10.773150 4.363369 5.113538 6.595056 2.842009 7.396122 7.424304 2.448879 2.453631 8.762151 8.796794 9.391901 1.414783 1.414183 0.000000 6.997966 1.464617 7.353666 6.650289 5.159446 8.834450 4.895122 4.306330 9.712011 9.509344 3.725568 2.891652 2.452188 11.072370 10.895476 11.614929 0.000000 2.120224 6.313137 1.113138 2.182130 2.790615 2.162790 3.099977 3.859456 2.712944 3.383961 4.284951 4.876724 5.047565 4.094173 4.564601 4.853846 7.329745 0.000000 3.429814 6.251016 2.181009 1.106004 2.174307 2.760498 2.747447 3.407633 2.980648 3.877399 4.127296 4.607412 4.890866 4.179237 4.859469 4.987660 7.260933 2.496859 0.000000 2.738846 6.281768 2.172410 1.105873 2.174275 2.743521 3.445099 2.701223 3.616005 3.263547 4.622575 4.104662 4.887882 4.653693 4.385145 4.976776 6.979353 3.079324 1.782851 0.000000 4.313991 4.546675 3.404891 2.767887 2.183035 4.575504 1.097089 3.429905 4.742064 5.847506 2.163438 3.922454 3.434250 6.092613 6.987522 7.097201 5.853924 2.913982 2.565807 3.781959 0.000000 3.175327 4.661705 3.561799 2.760936 2.174596 4.677105 3.428971 1.096850 5.796496 4.989177 3.913790 2.171878 3.433865 6.940209 6.281610 7.151788 4.960529 4.240187 3.715842 2.474523 4.340480 0.000000 4.103947 8.330751 2.741103 3.280425 4.468636 2.182453 4.702259 5.729813 1.098072 3.439893 6.055826 6.900778 7.035608 2.175310 3.917047 3.441004 9.449416 2.534406 2.743838 3.883302 4.074304 5.979016 0.000000 2.378083 8.516928 2.750201 3.629469 4.733503 2.164179 5.887902 5.008787 3.427717 1.093709 7.013766 6.297446 7.192061 3.920303 2.189095 3.450643 9.058841 3.678672 4.283765 3.270995 6.098165 4.489257 4.334117 0.000000 5.797656 2.559228 5.395851 4.747038 3.465444 6.789925 2.187198 3.911278 7.163504 7.931376 1.094320 3.435639 2.166810 8.546772 9.200155 9.477393 4.020772 4.916315 4.855701 5.588235 2.513039 5.007796 6.537052 7.939285 0.000000 4.988708 2.792469 5.479615 4.731277 3.455645 6.839680 3.919410 2.174059 7.883884 7.299330 3.454101 1.094144 2.192682 9.151471 8.653247 9.496924 2.591758 5.787536 5.540717 4.787101 5.016446 2.487466 7.852225 6.758761 4.347538 0.000000 0.992907 5.436136 2.009853 2.588969 2.528513 3.279735 3.432794 2.589348 4.498360 3.726850 4.177684 3.520397 4.213955 5.723070 5.137152 5.990867 6.034164 2.419752 3.607860 2.930862 3.992388 2.635088 4.709837 3.278546 5.098478 4.105452 0.000000 5.837459 10.748494 4.717127 5.294673 6.695449 3.448818 7.119470 7.830280 2.177234 3.922895 8.501622 9.120493 9.414490 1.096017 3.439360 2.180903 11.802921 4.803793 4.764531 5.498186 6.519814 7.841162 2.500967 5.016207 9.011619 9.991659 6.657930 0.000000 4.794882 10.910654 4.734035 5.529293 6.889003 3.443809 7.968595 7.332213 3.915217 2.176267 9.225660 8.687409 9.548386 3.438466 1.096188 2.178681 11.508964 5.507938 5.801245 5.092583 7.959495 6.784629 5.013164 2.522310 10.093201 9.170839 5.747749 4.346644 0.000000 6.104633 11.857600 5.459275 6.167933 7.662645 3.937976 8.458681 8.481273 3.442808 3.447142 9.833735 9.863984 10.473015 2.182061 2.182666 1.095969 12.694713 5.929275 5.988080 5.978383 8.126848 8.170580 4.346198 4.359405 10.535862 10.547690 7.063661 2.514637 2.513083 0.000000 7.207070 2.133736 7.530424 6.652610 5.210741 8.951168 5.125390 4.231683 9.845229 9.558951 4.094823 2.877875 2.776905 11.162071 10.911101 11.651559 1.107567 7.643408 7.248164 6.832268 6.123404 4.748590 9.633819 9.092137 4.517260 2.383308 6.284776 11.905005 11.486355 12.709829 0.000000 6.591926 2.133680 7.154927 6.638054 5.213252 8.628584 5.127679 4.233438 9.615657 9.193910 4.096799 2.879206 2.776629 10.963212 10.595383 11.410732 1.107623 7.170427 7.380506 6.928903 6.128524 4.759933 9.444398 8.648600 4.521610 2.389211 5.606959 11.758145 11.144862 12.490909 1.809757 0.000000 7.996009 2.048242 8.327693 7.646582 6.138155 9.824800 5.716488 5.371993 10.655970 10.543919 4.431682 3.963835 3.328354 12.033013 11.934391 12.623897 1.099758 8.221289 8.203074 8.026997 6.594850 6.056727 10.333204 10.109671 4.485681 3.685640 7.024583 12.730054 12.566385 13.708287 1.804649 1.804663 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,11,12,4,5,6,13,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s5;s6;s6;s7;s8;s2s11s12;s9;s10;s14s15;s2;s3;s4;s4;s7;s8;s9;s10;s11;s12;s1;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7669284 0.1657513 0.1570676 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= 9045 NPrTT= 46158 LenC2= 7808 LenP2D= 25523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.53D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.406028511122 -730.489624991764 -0.083596480642 -730.642248479974 -0.152623488210 -730.654038077866 -0.011789597892 -730.660516585635 -0.006478507769 -730.661367176654 -0.000850591018 -730.661389620604 -0.000022443950 -730.661395355212 -0.000005734608 -730.661275620173 0.000119735039 -730.661275721696 -0.000000101523 -730.661275867257 -0.000000145561 -730.661275956685 -0.000000089428 -730.661275965875 -0.000000009190 -730.661275966031 -0.000000000156 -730.661275966129 -0.000000000098 -730.661275966148 -0.000000000019 -730.661275966 16 7.269094112629e+02 -3.870670638762e+03 1.328516138013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 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= 8.60D-15 1.00D-09 XBig12= 4.35D+02 1.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.16D+02 1.86D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 5.48D-01 6.40D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.95D-04 1.80D-03. 67 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.64D-08 1.18D-05. 5 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.20D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.03D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.644 -6.214 158.623 16.577 9.259 89.038 411.710 -6.780 341.198 43.992 30.170 146.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.200S 2017-06-17T12:05:19.000+02:00 -18.79721 -18.75443 -9.96995 -9.95546 -9.95532 -9.91624 -9.91368 -9.91336 -9.91241 -9.90925 -9.90817 -9.90320 -9.90166 -9.90102 -9.89980 -9.89921 -9.89373 -0.97279 -0.92553 -0.78418 -0.77084 -0.71829 -0.69152 -0.68408 -0.66705 -0.65643 -0.62419 -0.57458 -0.55962 -0.54105 -0.52665 -0.51295 -0.48407 -0.45713 -0.45098 -0.43567 -0.42766 -0.41727 -0.40527 -0.39939 -0.39494 -0.38390 -0.38178 -0.37291 -0.36682 -0.36449 -0.34018 -0.33950 -0.32344 -0.31428 -0.30833 -0.29950 -0.29205 -0.28413 -0.27987 -0.27193 -0.23453 -0.22390 -0.21838 -0.21101 -0.19406 -0.04734 -0.03908 -0.03090 -0.02520 0.03896 0.05989 0.08246 0.08734 0.08919 0.09894 0.10226 0.11146 0.11996 0.13014 0.13465 0.13913 0.14412 0.14855 0.15389 0.15401 0.15996 0.16386 0.17270 0.17920 0.18832 0.19396 0.19464 0.20865 0.21335 0.22669 0.23406 0.23801 0.25113 0.27462 0.27988 0.28429 0.28915 0.29154 0.29361 0.30180 0.31038 0.31324 0.32655 0.33109 0.33939 0.34556 0.35426 0.35669 0.36295 0.37000 0.37522 0.37955 0.38660 0.39321 0.39514 0.40755 0.41046 0.41502 0.41813 0.42329 0.42657 0.43518 0.43916 0.44692 0.45436 0.46883 0.48330 0.48733 0.49847 0.50824 0.54575 0.55256 0.56779 0.58601 0.59707 0.61110 0.61950 0.62922 0.63700 0.65203 0.67119 0.67582 0.70203 0.71780 0.73315 0.74998 0.77922 0.78471 0.79579 0.81356 0.82353 0.85677 0.90554 0.91727 0.91925 0.93037 0.95520 0.96118 0.96741 1.00611 1.02303 1.03166 1.03885 1.04186 1.05000 1.06514 1.08368 1.10061 1.11400 1.13624 1.14260 1.16809 1.17586 1.22503 1.25461 1.27487 1.30133 1.32787 1.35687 1.39400 1.46771 1.50667 1.74843 1.78148 22.27835 22.35425 22.50734 22.52059 22.54486 22.56246 22.56903 22.61158 22.63809 22.66832 22.68207 22.68989 22.70958 22.77683 22.78569 41.53712 41.55483 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.472729 -0.266070 -0.203792 -0.626190 0.470272 0.462036 -0.369074 -0.434145 -0.416913 -0.391387 -0.354113 -0.359651 0.319083 -0.232611 -0.222272 -0.242880 -0.537620 0.212635 0.229518 0.235144 0.235765 0.254256 0.225080 0.277826 0.250649 0.241931 0.354567 0.222848 0.222578 0.225653 0.221643 0.221227 0.246735 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 O O C C C C C C C C C C C C C C C -0.118161 -0.266070 0.008843 -0.161528 0.470272 0.462036 -0.133309 -0.179890 -0.191833 -0.113561 -0.103464 -0.117720 0.319083 -0.009763 0.000306 -0.017227 0.151984 0.00000 9.29210107e-01 -9.93717147e-02 -4.14413405e-01 2.60644167e+02 -6.21388246e+00 1.58622960e+02 1.65769855e+01 9.25876426e+00 8.90379017e+01 -9.3274 -0.0006 -0.0005 -0.0003 1.5844 6.2679 26.8785 29.1832 36.8541 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 26.7158 28.5527 36.8352 55.8648 89.3457 110.4312 171.7238 196.5078 229.6412 239.7056 251.1935 320.6408 356.4108 363.1274 390.0924 403.7178 418.0830 419.6036 476.7059 501.7018 528.2826 547.4788 607.7478 616.2214 632.5738 701.8163 709.3142 730.5743 760.0157 795.7177 812.8175 823.4114 853.1817 856.0010 867.6015 922.1143 939.7384 962.6847 978.3120 986.7867 989.6019 991.0866 998.2693 1003.1351 1015.8657 1025.7441 1080.5224 1109.6799 1112.2660 1154.4099 1157.8410 1170.8985 1175.6222 1180.0048 1186.1068 1211.9368 1228.1701 1232.0062 1270.2223 1300.2540 1310.9407 1320.1208 1376.8648 1381.5523 1390.4688 1416.7220 1436.8726 1438.0958 1454.4733 1467.9696 1473.4165 1483.3353 1500.3838 1580.6968 1594.4930 1615.0351 1620.8320 2933.8355 2959.6660 2999.7725 3047.1549 3062.2819 3107.6443 3121.2896 3124.3215 3124.4493 3126.4445 3138.2263 3156.8685 3160.9668 3166.0157 3173.1743 3521.1957 3.9359 4.2992 4.6902 4.3533 4.1110 4.4624 3.7717 3.8504 3.7030 1.6074 2.2618 3.7083 1.7545 2.5791 2.0993 2.8197 2.6992 4.7691 3.4225 3.3456 3.9618 2.5409 4.8690 6.3578 6.6247 2.7277 2.1679 4.1361 1.9649 3.4965 1.9266 1.4471 2.0816 1.3430 2.6646 1.4717 1.3770 1.3564 1.3870 4.7725 5.4771 2.6781 1.4627 2.6177 4.8074 2.1528 1.5847 1.3656 1.2624 1.3094 1.3246 1.0599 1.3098 1.2164 1.2607 2.1492 1.7297 2.3225 1.4468 1.2496 1.2528 1.3009 2.4821 5.2859 2.9282 3.3911 1.1717 2.1676 1.1114 1.0500 1.0751 2.3878 2.4641 6.9865 6.2464 6.1514 6.3962 1.0837 1.0330 1.0598 1.1039 1.1030 1.0876 1.0896 1.0865 1.0906 1.0978 1.0928 1.0982 1.0938 1.0952 1.0963 1.0654 0.0017 0.0021 0.0037 0.0080 0.0193 0.0321 0.0655 0.0876 0.1151 0.0544 0.0841 0.2246 0.1313 0.2004 0.1882 0.2708 0.2780 0.4947 0.4582 0.4962 0.6514 0.4487 1.0596 1.4224 1.5619 0.7916 0.6426 1.3007 0.6687 1.3044 0.7499 0.5781 0.8928 0.5798 1.1817 0.7373 0.7165 0.7407 0.7822 2.7381 3.1602 1.5499 0.8588 1.5520 2.9230 1.3345 1.0901 0.9907 0.9201 1.0281 1.0462 0.8562 1.0666 0.9979 1.0449 1.8599 1.5373 2.0770 1.3754 1.2448 1.2686 1.3358 2.7724 5.9444 3.3356 4.0102 1.4253 2.6412 1.3853 1.3332 1.3752 3.0954 3.2682 10.2851 9.3567 9.4533 9.9003 5.4956 5.3314 5.6190 6.0391 6.0940 6.1883 6.2545 6.2487 6.2725 6.3225 6.3413 6.4483 6.4391 6.4682 6.5037 7.7831 0.2112 0.2153 1.2696 2.1513 0.7377 4.8072 1.2065 3.5926 1.8961 1.8937 2.6549 7.6173 58.0887 24.4444 64.9503 2.0614 13.4828 2.2643 1.8615 3.3081 17.2178 47.8965 3.0370 0.4611 0.4184 22.6741 39.7217 8.9986 34.9207 12.5720 42.0306 10.2655 13.8313 2.2922 13.4514 4.3012 1.4439 0.1237 0.4050 47.2350 0.3911 4.2258 3.9861 13.5962 37.4954 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