Gaussian 09 GINC-KIMIK2070 CBGUSER 000052692 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,10,11,12,14,7,6,13,8,5,9,3,4,2,1/E:(2,3)/CRV:1.2,5.2,11.3,14.2/rA:34ON2CCCCCCC3CCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s1;s13;s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3639.inp" -scrdir="/scratch/" chk=000052692.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 000052692 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 16 14 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 13 9 4 5 10 11 6 9 12 7 8 16 7 17 18 19 20 9 21 22 23 24 25 26 27 28 29 30 31 14 32 33 15 34 1.4015 1.4198 1.2886 1.556 1.5565 1.5427 1.5412 1.5473 1.5234 1.5099 1.5507 1.5487 1.0927 1.5463 1.0964 1.0952 1.095 1.0952 1.5084 1.093 1.0929 1.096 1.0933 1.0961 1.096 1.0922 1.0961 1.095 1.0956 1.0945 1.4632 1.0964 1.0963 1.2005 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 2 1 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 4 4 4 7 7 17 5 5 5 6 6 19 5 5 5 9 9 21 2 2 4 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 14 14 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 9 5 10 11 10 11 11 6 9 12 9 12 12 7 8 16 8 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 4 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 108.1352 108.4395 92.5851 114.6445 114.9813 114.2886 113.7556 106.503 103.6477 99.4008 117.7778 103.0679 114.985 115.6896 102.8575 104.2572 115.445 107.2262 113.1001 112.9776 102.951 112.3185 112.2861 110.8027 110.7726 107.7204 103.299 111.4087 112.4275 110.7218 111.6689 107.3655 97.8703 112.7106 112.374 112.048 110.968 110.3634 125.1403 124.6344 110.2149 110.3783 114.0756 110.7295 107.3336 107.7161 106.3173 110.7068 114.3908 110.2904 106.5113 107.673 106.9598 111.4145 110.9577 111.3575 107.1281 108.0905 107.7044 110.5053 109.2201 109.227 109.769 109.7626 108.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 13 14 13 14 14 15 14 15 15 34 15 34 21 16 21 16 -1 -1 -2 -2 180.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9894 179.955 179.9957 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 D92 D93 D94 D95 D96 D97 D98 D99 13 2 2 2 1 1 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 4 4 4 17 17 17 18 18 18 5 5 21 21 22 22 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 2 13 13 13 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 14 32 33 4 8 6 9 12 6 9 12 6 9 12 7 8 16 7 8 16 7 8 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 17 18 7 17 18 7 17 18 2 8 2 8 2 8 29 30 31 29 30 31 29 30 31 6 19 20 6 19 20 6 19 20 9 21 22 9 21 22 9 21 22 5 19 20 5 19 20 5 19 20 2 4 2 4 2 4 -179.9979 -179.9994 -59.1482 59.153 -178.7202 -0.0113 54.0478 -51.9763 -177.6971 172.3245 66.3004 -59.4204 -63.7207 -169.7448 64.5343 -54.4599 57.3429 -178.1197 -173.0357 -61.233 63.3045 64.3404 176.1432 -59.3193 -166.0123 -45.0761 74.8 -60.8546 60.0817 179.9578 65.6327 -173.431 -53.5549 -71.2748 49.0567 169.6618 -176.3107 -55.9792 64.6259 56.8826 177.2142 -62.1807 -34.2273 -153.4586 84.9522 69.0058 -50.2255 -171.8147 -164.1867 76.5821 -45.0072 -147.9148 33.2171 105.589 -73.279 -20.769 160.363 61.1991 -179.5277 -59.5649 -176.1395 -56.8663 63.0966 -56.0753 63.198 -176.8392 36.0942 -82.8005 156.6264 -73.493 167.6123 47.0392 161.2966 42.402 -78.1712 -37.7277 -155.675 78.8596 70.8848 -47.0625 -172.5279 -163.8312 78.2216 -47.2439 -1.165 118.2044 -122.2128 119.114 -121.5166 -1.9337 -121.3912 -2.0218 117.5611 -176.6281 2.2469 -58.1721 120.7029 65.6944 -115.4307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7685 LenP2D= 25873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.45D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00231 0.00365 0.00565 0.00735 0.01100 0.01322 0.01410 0.01779 0.02082 0.02317 0.02924 0.03485 0.03518 0.03626 0.03729 0.04164 0.04217 0.04280 0.04595 0.05157 0.05163 0.05199 0.05399 0.05478 0.05539 0.05582 0.05676 0.05747 0.06085 0.06342 0.06769 0.06878 0.06988 0.07630 0.07771 0.07879 0.08186 0.08953 0.09330 0.10544 0.10663 0.10870 0.11730 0.13240 0.15033 0.15724 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16022 0.16236 0.17920 0.19380 0.21828 0.22820 0.23539 0.23676 0.25412 0.25748 0.25961 0.26675 0.27906 0.28290 0.28819 0.29161 0.30417 0.31508 0.33998 0.34090 0.34102 0.34114 0.34117 0.34130 0.34143 0.34177 0.34199 0.34222 0.34243 0.34248 0.34322 0.34343 0.34456 0.34483 0.34570 0.34634 0.36753 0.37909 0.40622 0.43926 0.74397 1.04816 RFO step: Lambda=-6.77790945D-07. 1 2 3 0.00136554 0.00000149 0.00000000 0.00000100 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A65 A66 A67 A68 A69 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 D92 D93 D94 D95 D96 D97 D98 D99 2.82240 2.80561 2.46674 3.01030 2.97836 2.92630 2.92208 2.97949 2.89894 2.88719 2.94812 2.94062 2.08419 2.96802 2.08566 2.08860 2.08639 2.08696 2.88516 2.08819 2.08881 2.09085 2.08508 2.08988 2.09017 2.08293 2.09109 2.08743 2.08701 2.08916 2.77220 2.09234 2.09262 2.32871 2.03111 1.84734 1.90678 1.63203 1.97790 1.98983 1.99063 1.98869 1.88002 1.77198 1.74068 2.06664 1.81184 2.00297 2.02787 1.79465 1.79076 2.00885 1.86302 1.99508 1.98883 1.81881 1.93664 1.91223 1.97003 1.95349 1.87297 1.79749 1.94737 1.94226 1.94719 1.96044 1.87062 1.76619 1.98419 1.97930 1.95051 1.92676 1.85832 2.13232 2.26292 1.88792 1.92659 1.97589 1.92643 1.88460 1.87467 1.87194 1.92930 1.98194 1.91821 1.87965 1.87281 1.87797 1.94436 1.93454 1.93109 1.86988 1.89422 1.88758 1.89409 1.90657 1.90807 1.93242 1.93290 1.88959 3.17140 3.13599 3.13340 3.13983 -3.12896 -3.11704 -1.00859 1.05621 -3.11473 0.01760 0.93729 -0.91956 -3.13620 2.99868 1.14183 -1.07481 -1.12553 -2.98238 1.08417 -0.96525 0.96702 3.13714 -3.01605 -1.08378 1.08634 1.09851 3.03079 -1.08228 -2.91754 -0.80264 1.29586 -1.07807 1.03683 3.13533 1.14772 -3.02057 -0.92207 -1.17405 0.94064 3.04508 -3.01936 -0.90467 1.19977 1.03691 -3.13159 -1.02714 -0.59135 -2.71652 1.50165 1.20928 -0.91588 -2.98090 -2.84216 1.31586 -0.74916 -2.56091 0.58819 1.89781 -1.23627 -0.31843 2.83067 1.06386 -3.13891 -1.04497 -3.12528 -1.04487 1.04908 -1.00786 1.07256 -3.11669 0.63121 -1.45955 2.73512 -1.24656 2.94586 0.85735 2.82098 0.73021 -1.35830 -0.63252 -2.72625 1.43071 1.24801 -0.84572 -2.97195 -2.81582 1.37364 -0.75259 -0.01710 2.07379 -2.10850 2.08582 -2.10648 -0.00558 -2.08204 0.00885 2.10975 -3.11528 0.01805 -0.99775 2.13558 1.06701 -2.08283 0.00002 -0.00028 0.00005 -0.00002 -0.00001 0.00005 0.00002 -0.00004 0.00005 -0.00002 0.00004 0.00006 -0.00002 -0.00003 0.00004 0.00004 0.00006 0.00005 0.00007 0.00002 0.00001 0.00004 0.00004 0.00002 0.00003 0.00005 0.00004 0.00002 0.00003 0.00007 0.00020 0.00008 0.00009 0.00020 0.00005 0.00015 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00006 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00006 0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00004 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00006 0.00004 0.00003 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00023 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00006 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00005 0.00003 0.00002 0.00000 0.00002 0.00011 0.00011 -0.00011 -0.00001 0.00000 0.00000 0.00002 0.00007 0.00006 0.00008 -0.00009 -0.00007 -0.00004 0.00008 0.00003 0.00009 -0.00011 0.00003 0.00007 -0.00008 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00003 -0.00003 0.00005 0.00000 -0.00006 -0.00004 0.00008 -0.00004 0.00013 0.00001 -0.00001 0.00000 -0.00009 -0.00009 0.00011 -0.00002 0.00004 -0.00007 -0.00003 0.00003 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0.00002 0.00026 0.00006 0.00038 0.00018 0.00027 0.00007 0.00000 -0.00101 0.00011 -0.00025 -0.00004 0.00021 0.00007 -0.00026 0.00014 -0.00010 0.00018 0.00041 -0.00004 0.00011 0.00012 0.00007 0.00016 0.00013 0.00033 -0.00002 -0.00007 0.00009 0.00015 0.00006 0.00010 0.00018 0.00008 0.00008 0.00009 0.00021 0.00055 0.00020 0.00026 0.00021 0.00010 0.00060 0.00014 -0.00026 0.00027 -0.00037 0.00026 0.00008 0.00001 0.00016 -0.00009 -0.00024 0.00079 0.00012 -0.00057 -0.00020 0.00075 -0.00003 -0.00008 -0.00038 0.00002 -0.00017 0.00040 0.00013 -0.00010 -0.00039 0.00013 -0.00012 0.00011 0.00016 -0.00018 -0.00008 0.00010 -0.00049 -0.00009 -0.00012 0.00012 -0.00026 0.00076 0.00040 -0.00049 0.00009 0.00000 0.00013 -0.00008 -0.00004 0.00008 -0.00009 0.00025 -0.00015 -0.00007 -0.00007 0.00009 -0.00004 -0.00012 -0.00020 0.00042 0.00002 -0.00009 -0.00005 0.00014 0.00023 0.00027 0.00002 -0.00031 -0.00034 -0.00007 -0.00011 0.00021 0.00050 -0.00068 0.00059 0.00084 0.00072 0.00158 0.00110 0.00040 -0.00044 0.00052 0.00063 -0.00021 0.00076 0.00056 -0.00028 0.00069 -0.00044 -0.00035 0.00019 -0.00068 -0.00059 -0.00004 -0.00098 -0.00088 -0.00034 0.00180 0.00184 0.00175 0.00178 0.00181 0.00173 0.00208 0.00212 0.00203 0.00167 0.00166 0.00145 0.00217 0.00216 0.00195 0.00176 0.00175 0.00154 -0.00005 -0.00004 -0.00053 0.00011 0.00012 -0.00037 0.00006 0.00007 -0.00042 0.00118 0.00157 0.00085 0.00124 0.00046 0.00084 -0.00276 -0.00294 -0.00286 -0.00264 -0.00282 -0.00273 -0.00192 -0.00210 -0.00201 0.00051 0.00074 0.00042 -0.00020 0.00002 -0.00030 0.00011 0.00033 0.00002 0.00132 0.00151 0.00066 0.00136 0.00156 0.00071 0.00082 0.00102 0.00016 -0.00033 -0.00035 -0.00040 0.00000 -0.00003 -0.00007 -0.00019 -0.00021 -0.00026 -0.00137 -0.00179 -0.00171 -0.00213 -0.00085 -0.00127 -0.00022 -0.00100 0.00010 -0.00024 -0.00003 0.00021 0.00011 -0.00023 0.00015 -0.00009 0.00019 0.00037 -0.00005 0.00004 0.00013 0.00009 0.00018 0.00014 0.00030 0.00000 -0.00003 0.00011 0.00015 0.00006 0.00010 0.00018 0.00010 0.00007 0.00010 0.00023 0.00060 0.00023 0.00028 0.00021 0.00011 0.00071 0.00025 -0.00037 0.00026 -0.00037 0.00025 0.00010 0.00009 0.00021 -0.00001 -0.00033 0.00072 0.00007 -0.00050 -0.00017 0.00084 -0.00014 -0.00005 -0.00031 -0.00007 -0.00020 0.00042 0.00009 -0.00009 -0.00037 0.00015 -0.00015 0.00016 0.00015 -0.00024 -0.00013 0.00019 -0.00052 0.00004 -0.00011 0.00011 -0.00026 0.00067 0.00031 -0.00038 0.00006 0.00004 0.00005 -0.00011 0.00000 0.00007 -0.00004 0.00022 -0.00019 -0.00007 -0.00003 0.00008 0.00000 -0.00020 -0.00024 0.00039 0.00007 -0.00003 0.00001 0.00015 0.00015 0.00019 0.00008 -0.00020 -0.00036 -0.00010 -0.00013 0.00011 0.00056 -0.00070 0.00045 0.00073 0.00049 0.00165 0.00096 0.00040 -0.00040 0.00046 0.00058 -0.00023 0.00063 0.00061 -0.00019 0.00066 -0.00050 -0.00034 0.00009 -0.00068 -0.00051 -0.00008 -0.00109 -0.00092 -0.00049 0.00169 0.00175 0.00165 0.00153 0.00159 0.00149 0.00192 0.00198 0.00188 0.00100 0.00099 0.00081 0.00161 0.00160 0.00143 0.00114 0.00113 0.00095 -0.00003 -0.00003 -0.00053 0.00022 0.00022 -0.00029 0.00018 0.00019 -0.00032 0.00097 0.00154 0.00057 0.00114 0.00024 0.00081 -0.00240 -0.00261 -0.00250 -0.00231 -0.00252 -0.00241 -0.00167 -0.00187 -0.00176 0.00063 0.00092 0.00047 -0.00020 0.00009 -0.00036 0.00015 0.00044 -0.00001 0.00124 0.00141 0.00057 0.00136 0.00154 0.00069 0.00087 0.00104 0.00020 -0.00041 -0.00042 -0.00044 -0.00007 -0.00009 -0.00010 -0.00022 -0.00023 -0.00025 -0.00111 -0.00173 -0.00133 -0.00195 -0.00058 -0.00120 2.82218 2.80460 2.46684 3.01006 2.97833 2.92651 2.92219 2.97926 2.89909 2.88710 2.94831 2.94099 2.08414 2.96806 2.08579 2.08868 2.08657 2.08710 2.88546 2.08819 2.08877 2.09096 2.08524 2.08994 2.09027 2.08311 2.09119 2.08750 2.08710 2.08939 2.77280 2.09257 2.09290 2.32892 2.03122 1.84806 1.90703 1.63166 1.97815 1.98946 1.99088 1.98878 1.88010 1.77220 1.74068 2.06630 1.81256 2.00304 2.02737 1.79448 1.79160 2.00870 1.86297 1.99477 1.98876 1.81861 1.93707 1.91232 1.96993 1.95312 1.87313 1.79734 1.94753 1.94241 1.94695 1.96031 1.87081 1.76566 1.98422 1.97919 1.95063 1.92649 1.85900 2.13263 2.26254 1.88798 1.92663 1.97594 1.92631 1.88460 1.87474 1.87190 1.92951 1.98175 1.91814 1.87962 1.87289 1.87797 1.94416 1.93430 1.93148 1.86994 1.89419 1.88759 1.89424 1.90673 1.90826 1.93249 1.93270 1.88923 3.17130 3.13586 3.13351 3.14039 -3.12965 -3.11658 -1.00786 1.05671 -3.11307 0.01856 0.93770 -0.91996 -3.13574 2.99926 1.14160 -1.07418 -1.12492 -2.98258 1.08483 -0.96576 0.96668 3.13723 -3.01673 -1.08429 1.08626 1.09743 3.02986 -1.08277 -2.91585 -0.80089 1.29751 -1.07654 1.03842 3.13682 1.14963 -3.01859 -0.92019 -1.17305 0.94162 3.04589 -3.01775 -0.90307 1.20120 1.03804 -3.13046 -1.02619 -0.59139 -2.71655 1.50111 1.20950 -0.91566 -2.98119 -2.84198 1.31605 -0.74948 -2.55994 0.58973 1.89838 -1.23513 -0.31819 2.83148 1.06146 -3.14152 -1.04746 -3.12759 -1.04739 1.04667 -1.00952 1.07068 -3.11845 0.63184 -1.45863 2.73559 -1.24676 2.94595 0.85698 2.82113 0.73065 -1.35831 -0.63128 -2.72483 1.43128 1.24937 -0.84418 -2.97126 -2.81495 1.37468 -0.75239 -0.01751 2.07337 -2.10894 2.08575 -2.10656 -0.00569 -2.08225 0.00862 2.10950 -3.11640 0.01632 -0.99908 2.13364 1.06643 -2.08404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000039 0.006241 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125438e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 2 13 9 4 5 10 11 6 9 12 7 8 16 7 17 18 19 20 9 21 22 23 24 25 26 27 28 29 30 31 14 32 33 15 34 1.4936 1.4847 1.3053 1.593 1.5761 1.5485 1.5463 1.5767 1.5341 1.5278 1.5601 1.5561 1.1029 1.5706 1.1037 1.1052 1.1041 1.1044 1.5268 1.105 1.1053 1.1064 1.1034 1.1059 1.1061 1.1022 1.1066 1.1046 1.1044 1.1055 1.467 1.1072 1.1074 1.2323 1.0748 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 A65 2 1 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 4 4 4 7 7 17 5 5 5 6 6 19 5 5 5 9 9 21 2 2 4 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 1 14 14 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 9 5 10 11 10 11 11 6 9 12 9 12 12 7 8 16 8 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 21 22 21 22 22 4 8 8 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 105.8449 109.2502 93.5084 113.3251 114.0088 114.0545 113.9433 107.7171 101.5271 99.7338 118.4097 103.8108 114.7616 116.1884 102.8257 102.6031 115.0984 106.7434 114.3099 113.9514 104.2102 110.9615 109.5626 112.8744 111.9269 107.3136 102.9883 111.5761 111.2832 111.5656 112.325 107.1787 101.1952 113.6855 113.4056 111.7561 110.395 106.474 122.1729 129.6556 108.1698 110.3855 113.2101 110.3762 107.9797 107.4105 107.2545 110.5405 113.5566 109.9055 107.6958 107.304 107.5995 111.4039 110.8412 110.6432 107.136 108.5308 108.1503 108.5233 109.2385 109.3244 110.7193 110.7472 108.2655 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 13 14 13 14 15 14 15 34 15 21 16 21 -1 -1 -2 181.7077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6789 179.5306 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 D92 D93 D94 D95 D96 D97 D98 13 2 2 2 1 1 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 4 4 4 17 17 17 18 18 18 5 5 21 21 22 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 2 13 13 13 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 14 32 33 4 8 6 9 12 6 9 12 6 9 12 7 8 16 7 8 16 7 8 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 17 18 7 17 18 7 17 18 2 8 2 8 2 8 29 30 31 29 30 31 29 30 31 6 19 20 6 19 20 6 19 20 9 21 22 9 21 22 9 21 22 5 19 20 5 19 20 5 19 20 2 4 2 4 2 -179.276 -178.593 -57.7881 60.5166 -178.4606 1.0084 53.7028 -52.6872 -179.691 171.8119 65.4219 -61.5819 -64.4881 -170.8781 62.1181 -55.3049 55.406 179.7447 -172.8072 -62.0962 62.2425 62.9402 173.6512 -62.0101 -167.1626 -45.9877 74.2474 -61.7691 59.4058 179.6409 65.7595 -173.0657 -52.8305 -67.2682 53.8945 174.4705 -172.9967 -51.834 68.7419 59.4104 -179.427 -58.851 -33.8821 -155.6452 86.038 69.2868 -52.4763 -170.7931 -162.8438 75.3931 -42.9237 -146.7295 33.7008 108.7365 -70.8332 -18.2446 162.1857 60.9549 -179.8462 -59.8721 -179.0653 -59.8664 60.1077 -57.7459 61.453 -178.5729 36.1656 -83.6263 156.7107 -71.4228 168.7853 49.1223 161.63 41.8381 -77.8249 -36.2405 -156.2023 81.9738 71.5056 -48.4562 -170.28 -161.3345 78.7037 -43.1202 -0.9797 118.8194 -120.8083 119.5087 -120.6922 -0.3199 -119.2919 0.5072 120.8795 -178.4926 1.0343 -57.1671 122.3599 61.1354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|34 H 1S|2S 1.13244 0.85917 0.95743 0.92681 0.92924 1.13436 1.33965 0.14496 0.34041 0.46911 1.16003 0.82985 0.91593 0.79104 0.84955 1.06243 0.91587 -0.03719 0.19490 0.27847 1.17438 0.81396 0.72162 0.48514 0.86068 0.85172 0.85897 -0.06172 0.01595 -0.08119 1.17432 0.81380 0.72224 0.54779 0.84634 0.89524 0.85947 -0.06242 -0.02738 -0.03844 1.17434 0.81401 0.72130 0.60176 0.85549 0.89635 0.86301 0.04895 0.18071 0.07995 1.17427 0.81412 0.72158 0.63003 0.92606 0.86350 0.88065 0.29662 0.11615 0.14175 1.17427 0.81418 0.72279 0.61963 0.92850 0.87253 0.86755 0.25672 0.13030 0.11189 1.17421 0.81412 0.72593 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4.4274 -2.4040 -2.0234 -0.7988 0.2688 -0.1938 81.3130 -8.0166 -6.7447 17.7676 -17.9780 3.7318 7.6830 -1.4493 1.5501 -2.5156 -3560.8205 -719.4163 -627.3008 -176.6928 78.9201 1.2384 -0.6264 1.3101 -5.7125 -722.9910 -783.2796 -214.9016 -29.6047 2.7905 9.4480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,10,11,12,14,7,6,13,8,5,9,3,4,2,1/E:(2,3)/CRV:1.2,5.2,11.3,14.2/rA:34ON2CCCCCCC3CCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s1;s13;s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493552 0.000000 4.558844 3.581744 0.000000 3.764440 2.487925 1.592981 0.000000 4.253169 3.673294 1.576081 2.308440 0.000000 4.480967 3.382377 2.455055 1.576676 2.449908 0.000000 4.786878 4.066850 2.451431 2.483645 1.560076 1.570606 0.000000 2.782095 2.564879 2.444539 2.478918 1.556107 2.947146 2.500809 0.000000 2.284767 1.305344 2.391072 1.534053 2.382227 2.448264 2.890418 1.526761 0.000000 4.639834 3.844112 1.548529 2.624683 2.621370 3.887644 3.886176 2.963449 2.932260 0.000000 6.064504 4.980792 1.546298 2.633074 2.617856 2.989905 2.976135 3.877763 3.828371 2.499269 0.000000 4.415673 2.941560 2.680999 1.527835 3.787778 2.614975 3.879536 3.870013 2.599295 3.257562 3.274528 0.000000 1.484662 2.376086 5.833193 4.862962 5.691444 5.606562 6.130499 4.256554 3.536115 5.806230 7.300245 5.151120 0.000000 2.395855 3.682082 6.928903 6.116885 6.566457 6.769731 7.067483 5.033263 4.674110 6.825026 8.445199 6.556107 1.466986 0.000000 3.484331 4.860771 7.961776 7.246670 7.471120 7.841918 8.001131 5.917002 5.762783 7.810886 9.494734 7.761677 2.698975 1.232302 0.000000 5.016487 4.632638 2.274882 3.359644 1.102905 3.446067 2.250977 2.243062 3.377971 2.972826 2.967576 4.784050 6.488411 7.218806 8.017998 0.000000 4.213887 3.205312 3.416558 2.224650 3.223579 1.103682 2.243333 3.287711 2.622213 4.730006 4.084508 3.014198 5.180470 6.320782 7.381846 4.235441 0.000000 5.502339 4.290187 2.902896 2.207812 3.214746 1.105238 2.232667 3.973778 3.422932 4.358847 2.869806 2.753950 6.547913 7.774669 8.875971 4.089214 1.779244 0.000000 5.882233 5.116119 2.903287 3.238733 2.218020 2.227227 1.104070 3.479265 3.914119 4.363311 2.853191 4.483063 7.227851 8.168464 9.090097 2.526594 2.990046 2.389164 0.000000 4.705498 4.259407 3.415478 3.260374 2.214547 2.237005 1.104370 2.660216 3.244155 4.732652 4.071001 4.663596 6.027426 6.805993 7.642138 2.732219 2.419137 2.990587 1.777316 0.000000 2.770922 2.935012 3.425194 3.257296 2.241444 3.303493 2.692669 1.105022 2.191517 4.063951 4.750859 4.649086 4.208647 4.777386 5.544390 2.762579 3.359807 4.381889 3.691458 2.376740 0.000000 2.818917 2.934813 2.903515 3.223565 2.238258 3.973547 3.496346 1.105349 2.174631 2.839829 4.363821 4.451999 4.240803 4.845292 5.631636 2.553475 4.351341 4.954461 4.376551 3.670323 1.770768 0.000000 5.378211 4.776431 2.194484 3.570902 2.893520 4.627516 4.291350 3.428342 3.800806 1.106429 2.787916 4.318570 6.608195 7.488363 8.378003 2.817394 5.532933 5.070294 4.605714 5.103383 4.461686 3.118743 0.000000 3.803470 3.219830 2.227584 2.817861 2.916996 4.197546 4.246997 2.648247 2.558225 1.103379 3.490748 3.439354 4.907328 5.853849 6.811636 3.343314 4.843589 4.861121 4.931899 4.914296 3.711494 2.256763 1.787543 0.000000 5.263424 4.298908 2.193981 2.994479 3.572952 4.357315 4.641613 3.938180 3.574923 1.105918 2.679394 3.095514 6.257706 7.377155 8.415658 3.980224 5.201625 4.627191 5.036802 5.571989 5.040852 3.854287 1.783113 1.778874 0.000000 6.480392 5.262555 2.194225 2.948717 3.568594 3.542014 3.904267 4.629535 4.279389 2.735092 1.106071 3.043467 7.579797 8.815979 9.918908 3.999502 4.569027 3.239999 3.826305 5.005386 5.570392 5.051114 3.153699 3.732915 2.445536 0.000000 6.445205 5.334388 2.228970 2.889394 2.862734 2.644066 2.620673 4.222132 4.173270 3.495634 1.102240 3.568890 7.684496 8.839539 9.892904 3.250874 3.714533 2.245363 2.205844 3.688993 4.912513 4.910770 3.804751 4.397762 3.724630 1.783111 0.000000 6.700853 5.767129 2.186469 3.581203 2.939040 3.917571 3.528155 4.303338 4.565085 2.720899 1.106560 4.306722 8.002872 9.050984 10.034596 2.869683 5.016817 3.852605 3.236024 4.552565 5.166107 4.611739 2.548204 3.777094 2.974229 1.782123 1.782410 0.000000 4.386809 3.006054 2.975164 2.187753 4.220318 3.573088 4.653695 4.130429 2.871077 2.986961 3.679396 1.104619 5.000468 6.390924 7.587293 5.129542 3.985608 3.801523 5.292821 5.441286 5.017902 4.452361 4.070365 3.009121 2.600378 3.303535 4.235730 4.574788 0.000000 4.313931 2.837054 3.618838 2.180507 4.473150 2.879877 4.329190 4.323768 2.889764 4.250439 4.265393 1.104397 4.810503 6.256689 7.481317 5.538622 2.867155 3.033877 5.010570 4.931402 4.913805 4.979834 5.329805 4.261049 4.138114 4.073688 4.391141 5.328199 1.777291 0.000000 5.494144 4.026420 2.955766 2.178863 4.208892 2.879179 4.137595 4.636296 3.541842 3.642466 2.986014 1.105535 6.251353 7.657862 8.862400 5.117500 3.433509 2.582376 4.485665 5.039897 5.431373 5.256724 4.594295 4.099668 3.298689 2.503727 3.149802 4.041100 1.794051 1.789576 0.000000 2.124489 2.579004 6.149999 4.953042 6.028150 5.492762 6.198252 4.699426 3.794917 6.340991 7.529650 5.110889 1.107218 2.127741 3.253245 6.922353 4.884063 6.361440 7.280837 6.046959 4.568249 4.915827 7.226425 5.557088 6.738301 7.777415 7.783829 8.335548 5.116785 4.551907 6.169153 0.000000 2.125694 2.604051 5.908640 4.984462 6.034534 5.972336 6.611960 4.684392 3.806076 5.655396 7.338981 5.016932 1.107365 2.128201 3.254408 6.836131 5.666355 6.835365 7.680864 6.673785 4.869888 4.546996 6.489865 4.714941 5.941427 7.475674 7.835653 8.039289 4.646053 4.720700 6.106332 1.794646 0.000000 4.492908 5.905427 8.901535 8.254067 8.325599 8.808902 8.871779 6.773834 6.750544 8.719730 10.440164 8.818223 3.773743 2.307108 1.074816 8.793128 8.343624 9.859641 9.945484 8.447226 6.330514 6.429244 9.215773 7.708763 9.358140 10.901419 10.839735 10.930740 8.638397 8.550730 9.917516 4.283769 4.285656 0.000000 1.2969058 0.3000646 0.2931233 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7654 LenP2D= 25622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.61D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.429114111793 -635.511071189082 -0.081957077289 -635.687215559293 -0.176144370211 -635.303468195371 0.383747363922 -635.699124768532 -0.395656573161 -635.744397300368 -0.045272531836 -635.746639244166 -0.002241943799 -635.746721284135 -0.000082039969 -635.746724798676 -0.000003514541 -635.746930443655 -0.000205644980 -635.746930398408 0.000000045248 -635.746930622475 -0.000000224067 -635.746930677199 -0.000000054725 -635.746930702237 -0.000000025037 -635.746930702941 -0.000000000704 -635.746930702962 -0.000000000022 -635.746930702966 -0.000000000004 -635.746930703 17 6.333789513914e+02 -3.542415418679e+03 1.241741996010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01217861e-01 -1.67114579e-01 1.02533926e-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 34 8 7 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 1 1 1 0.013176603 -0.039342337 0.009858293 -0.017889264 0.035494665 -0.008704931 -0.008131265 -0.006085708 0.006226827 0.009417816 0.014187838 -0.000112128 -0.002638731 -0.018563135 0.001226368 -0.001606185 -0.003354831 -0.006713762 -0.002951684 -0.006525554 0.000029562 -0.021328916 0.003507912 -0.002579308 -0.003993104 -0.002268214 0.001927176 0.002251753 0.000694950 -0.002294910 0.001519496 0.000878062 -0.002662963 0.001881334 0.005416019 -0.000344245 0.024839545 0.012370716 -0.002063847 -0.050265614 0.031529998 -0.009648507 0.047164490 -0.032540408 0.009763178 -0.003713241 -0.005432939 0.003956170 0.002998654 0.005060582 -0.002283857 -0.004567875 0.005670259 -0.000906459 -0.004994820 -0.003742977 -0.000420923 0.003419781 -0.005203223 -0.001548148 0.005965251 -0.004564817 -0.000738885 0.005857350 -0.003237376 0.004530509 -0.003194917 -0.004591115 0.003589398 0.007572216 -0.000099112 -0.000547003 -0.003681956 0.005004932 0.001505316 -0.001602869 0.005679149 0.003274034 -0.000936184 -0.001670888 -0.007531591 -0.002044893 -0.004180884 0.004713040 0.002302424 0.002502441 0.005413189 0.003404973 0.002988002 -0.003916386 -0.007239551 0.001171011 -0.001065083 0.001854779 0.005201658 -0.006783464 0.001451714 0.007842028 0.003700834 0.005702889 -0.003796704 0.001152509 0.050265614 0.011576864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -635.761658915612 -635.761747010700 -0.000088095087 -635.761745575189 0.000001435511 -635.761940667160 -0.000195091972 -635.761939172082 0.000001495079 -635.761941072518 -0.000001900436 -635.761941039129 0.000000033389 -635.761941090993 -0.000000051863 -635.761941093891 -0.000000002898 -635.761941093970 -0.000000000080 -635.761941093987 -0.000000000016 -635.761941093975 0.000000000012 -635.761941094 12 6.323941634973e+02 -3.506341738087e+03 1.224380929568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.789399 -14.031265 -9.964612 -9.932690 -9.917555 -9.917506 -9.913728 -9.908132 -9.902579 -9.898293 -9.894589 -9.892545 -9.883250 -9.880912 -9.879367 -0.959596 -0.821046 -0.774563 -0.697108 -0.688498 -0.683446 -0.653900 -0.620506 -0.608867 -0.591786 -0.569323 -0.517113 -0.482298 -0.482090 -0.453527 -0.436769 -0.425034 -0.424525 -0.413420 -0.405399 -0.397158 -0.378968 -0.362843 -0.352691 -0.350084 -0.342888 -0.334721 -0.332849 -0.326921 -0.316147 -0.301055 -0.297483 -0.290686 -0.280947 -0.276581 -0.268136 -0.253028 -0.247208 -0.238403 -0.220188 -0.196198 -0.031234 -0.023480 0.011772 0.040336 0.070645 0.086941 0.094019 0.099613 0.100630 0.109289 0.112410 0.116008 0.126908 0.129262 0.133772 0.135380 0.145284 0.148370 0.152627 0.160786 0.167871 0.169347 0.176836 0.183944 0.191249 0.199601 0.203764 0.205951 0.210055 0.211493 0.216094 0.224261 0.230158 0.243029 0.253111 0.254593 0.260285 0.263153 0.266547 0.280283 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1.903604 1.913392 1.928845 1.953123 2.032638 1.961130 1.842103 2.021597 2.416223 2.451191 3.054625 2.808594 3.022990 3.066307 2.894910 2.762672 3.067699 3.036886 3.096804 3.091531 2.987186 2.969476 2.899179 2.784793 2.680381 2.720647 2.805051 2.730002 2.678256 2.806877 2.734820 2.753606 2.796217 2.906579 2.764633 2.858003 2.896112 2.908015 2.777768 3.261959 3.048058 2.859220 3.148136 3.257716 2.957449 3.962980 5.114625 57.374995 57.418863 57.407256 57.380242 57.405483 57.411301 57.402301 57.399591 57.394070 57.389935 57.371892 57.392886 57.439870 80.063226 105.845544 6.323941634973D+02 PT2134.100S 2017-05-18T09:00:21.000+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 34 O N 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 H H H -0.233566 0.039108 0.360491 0.269052 -0.235874 -0.564731 -0.498365 -0.550228 -0.036980 -0.787131 -0.801496 -0.829623 -0.343149 0.179541 -0.458399 0.255383 0.238268 0.250247 0.238776 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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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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|34 H 1S|2S 1.13263 0.85903 0.96876 0.94875 0.89655 1.08629 1.34321 0.19169 0.35314 0.48755 1.16022 0.82969 0.92610 0.82928 0.82137 1.03466 0.90567 -0.01104 0.21612 0.28670 1.17444 0.81397 0.72077 0.50419 0.85471 0.83768 0.85240 -0.05798 0.02442 -0.07016 1.17440 0.81382 0.72109 0.56802 0.83477 0.88307 0.84686 -0.03577 -0.02295 -0.01654 1.17438 0.81404 0.72171 0.60689 0.84841 0.88821 0.86025 0.05203 0.16705 0.08144 1.17433 0.81414 0.72071 0.64752 0.91750 0.85367 0.87093 0.26414 0.12134 0.14493 1.17432 0.81420 0.72242 0.63193 0.92288 0.86387 0.86115 0.24311 0.13451 0.11135 1.17426 0.81414 0.72411 0.63692 0.88218 0.86308 0.93209 0.10010 0.13870 0.27095 1.17447 0.81380 0.76781 0.39395 0.89651 0.89142 0.74618 -0.05220 0.13709 0.21521 1.17423 0.81424 0.72149 0.72384 0.92460 0.91722 0.86962 0.24318 0.22985 0.15236 1.17423 0.81424 0.72202 0.72709 0.86917 0.91821 0.92461 0.15169 0.23771 0.24810 1.17420 0.81428 0.72190 0.73081 0.92499 0.86999 0.93008 0.22921 0.16168 0.25220 1.17437 0.81420 0.75018 0.61898 0.75686 0.86847 0.98769 0.06581 0.10745 0.19254 1.17456 0.81400 0.76209 0.27764 0.90393 0.84056 0.78790 -0.00433 0.09726 0.16659 1.17455 0.81414 0.74354 0.54769 0.91396 0.82082 0.81195 0.16821 0.21102 0.24817 0.51841 0.23736 0.51514 0.25093 0.51558 0.24637 0.51703 0.25154 0.51572 0.27103 0.50853 0.25281 0.50899 0.22639 0.51032 0.27585 0.51317 0.24504 0.51052 0.27469 0.51078 0.27365 0.51489 0.25057 0.50997 0.27393 0.51016 0.26292 0.50846 0.26045 0.51111 0.28014 0.50775 0.25803 0.50803 0.25873 0.49833 0.22714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.267615 0.001246 0.345568 0.233238 -0.214423 -0.529212 -0.479724 -0.536543 0.015765 -0.770635 -0.787080 -0.809339 -0.336554 0.179801 -0.454033 0.244228 0.233924 0.238054 0.231428 0.213244 0.238658 0.264619 0.213835 0.241791 0.214788 0.215569 0.234539 0.216101 0.226924 0.231087 0.208753 0.234218 0.233247 0.274533 0.00000 -6.56302073e-01 -1.21723473e-01 4.84580179e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6682 -0.3094 0.0123 1.6966 -83.4643 -89.5318 -90.5477 0.0067 0.1662 -0.3559 4.3836 -1.6839 -2.6997 0.0067 0.1662 -0.3559 85.7442 -5.8141 -6.9887 14.9289 -16.9744 2.9455 5.1443 -0.5984 0.5886 -1.5882 -3689.9037 -734.0661 -632.5001 -218.4713 67.6846 -27.9177 -3.3767 -3.5175 -9.9588 -772.1777 -830.3584 -217.0025 -26.9593 -0.5261 -0.9318 0 -635.7619411 4.175E-9 7.476E-5 3.2591069,-1.2519295,-2.0071774,0.0050024,0.1235333,-0.2646101 C01 [X(C13H19N1O1)] -0.6563021 -0.1217235 0.0048458 @ 0.000240782 0.000253194 -0.000060628 0.000009362 -0.000037116 0.000067662 -0.000042707 -0.000008136 0.000046126 -0.000050385 -0.000176310 -0.000172232 0.000042324 0.000152802 0.000046688 0.000001920 0.000060088 0.000044193 -0.000007051 -0.000020484 0.000014692 0.000118549 -0.000208005 -0.000011620 -0.000041661 0.000114391 0.000051173 -0.000013214 0.000014229 0.000030557 0.000002024 0.000063647 -0.000021458 0.000006701 -0.000026860 0.000021630 -0.000338626 -0.000247029 0.000012909 0.000008604 0.000000976 0.000017824 0.000125602 -0.000082020 0.000011171 0.000004898 0.000022353 0.000007730 0.000028144 -0.000024249 -0.000044187 -0.000043667 -0.000012490 -0.000000632 -0.000063548 0.000014961 -0.000014895 0.000049963 -0.000016887 -0.000022362 0.000002300 0.000002139 -0.000021773 -0.000007665 0.000032605 0.000027898 -0.000017365 -0.000020976 0.000026075 0.000040834 0.000013606 -0.000001991 -0.000023153 0.000027012 -0.000012801 -0.000014846 0.000032258 -0.000003778 0.000006883 -0.000018359 -0.000060579 -0.000012405 -0.000025270 0.000027195 -0.000009313 -0.000017047 0.000025556 0.000041338 -0.000015841 -0.000030447 -0.000062527 0.000035358 -0.000036080 -0.000013324 0.000056382 -0.000052180 -0.000005452 0.000081623 0.000049071 0.000036681 -0.000020546 0.000039491 186.14519999999993 AuxInfo=1/0/N:15,10,11,12,14,7,6,13,8,5,9,3,4,2,1/E:(2,3)/CRV:1.2,5.2,11.3,14.2/rA:34ON2CCCCCCC3CCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s1;s13;s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000052692 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,10,11,12,14,7,6,13,8,5,9,3,4,2,1/E:(2,3)/CRV:1.2,5.2,11.3,14.2/rA:34ON2CCCCCCC3CCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s1;s13;s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18053.inp" -scrdir="/scratch/" chk=000052692-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 000052692 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 16 14 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000385 0.000113 0.104970 0.022854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.461720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.8047085810 188 436 188 56 56 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,10,11,12,14,7,6,13,8,5,9,3,4,2,1/E:(2,3)/CRV:1.2,5.2,11.3,14.2/rA:34ON2CCCCCCC3CCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s1;s13;s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493553 0.000000 4.558845 3.581743 0.000000 3.764440 2.487924 1.592981 0.000000 4.253169 3.673295 1.576081 2.308441 0.000000 4.480967 3.382376 2.455055 1.576676 2.449908 0.000000 4.786878 4.066850 2.451430 2.483645 1.560076 1.570606 0.000000 2.782096 2.564880 2.444540 2.478919 1.556108 2.947147 2.500810 0.000000 2.284767 1.305344 2.391072 1.534053 2.382227 2.448264 2.890418 1.526761 0.000000 4.639834 3.844111 1.548529 2.624683 2.621370 3.887644 3.886175 2.963448 2.932260 0.000000 6.064505 4.980792 1.546298 2.633075 2.617856 2.989905 2.976134 3.877763 3.828371 2.499270 0.000000 4.415673 2.941559 2.680998 1.527835 3.787778 2.614974 3.879535 3.870013 2.599295 3.257562 3.274527 0.000000 1.484662 2.376086 5.833193 4.862962 5.691444 5.606561 6.130499 4.256554 3.536115 5.806229 7.300244 5.151120 0.000000 2.395855 3.682083 6.928903 6.116885 6.566458 6.769731 7.067484 5.033263 4.674110 6.825026 8.445199 6.556107 1.466987 0.000000 3.484330 4.860771 7.961776 7.246669 7.471120 7.841918 8.001131 5.917002 5.762783 7.810886 9.494734 7.761677 2.698975 1.232302 0.000000 5.016487 4.632637 2.274882 3.359644 1.102905 3.446067 2.250977 2.243062 3.377970 2.972825 2.967575 4.784049 6.488410 7.218807 8.017998 0.000000 4.213887 3.205311 3.416558 2.224650 3.223579 1.103682 2.243334 3.287712 2.622213 4.730006 4.084509 3.014198 5.180470 6.320782 7.381846 4.235441 0.000000 5.502339 4.290186 2.902895 2.207812 3.214746 1.105238 2.232667 3.973779 3.422932 4.358846 2.869806 2.753949 6.547913 7.774669 8.875971 4.089214 1.779244 0.000000 5.882233 5.116118 2.903286 3.238734 2.218020 2.227227 1.104070 3.479265 3.914119 4.363311 2.853190 4.483063 7.227851 8.168464 9.090097 2.526593 2.990047 2.389165 0.000000 4.705498 4.259407 3.415477 3.260375 2.214547 2.237006 1.104371 2.660216 3.244155 4.732652 4.071001 4.663596 6.027426 6.805993 7.642138 2.732218 2.419138 2.990588 1.777316 0.000000 2.770922 2.935012 3.425193 3.257296 2.241444 3.303493 2.692669 1.105021 2.191516 4.063951 4.750858 4.649085 4.208647 4.777386 5.544390 2.762579 3.359807 4.381889 3.691458 2.376740 0.000000 2.818917 2.934813 2.903515 3.223565 2.238258 3.973546 3.496346 1.105348 2.174630 2.839829 4.363821 4.451999 4.240802 4.845292 5.631636 2.553476 4.351341 4.954461 4.376551 3.670322 1.770767 0.000000 5.378211 4.776431 2.194484 3.570901 2.893520 4.627516 4.291350 3.428342 3.800805 1.106429 2.787915 4.318569 6.608194 7.488363 8.378003 2.817394 5.532933 5.070293 4.605714 5.103382 4.461685 3.118743 0.000000 3.803471 3.219830 2.227584 2.817861 2.916996 4.197546 4.246996 2.648247 2.558225 1.103379 3.490748 3.439354 4.907327 5.853849 6.811636 3.343313 4.843589 4.861121 4.931898 4.914296 3.711493 2.256762 1.787543 0.000000 5.263425 4.298908 2.193981 2.994479 3.572952 4.357316 4.641612 3.938181 3.574924 1.105919 2.679394 3.095514 6.257706 7.377155 8.415658 3.980224 5.201625 4.627191 5.036802 5.571989 5.040852 3.854287 1.783113 1.778874 0.000000 6.480392 5.262554 2.194225 2.948717 3.568594 3.542014 3.904267 4.629535 4.279389 2.735092 1.106071 3.043466 7.579797 8.815979 9.918908 3.999502 4.569027 3.239999 3.826304 5.005386 5.570392 5.051113 3.153699 3.732915 2.445536 0.000000 6.445206 5.334387 2.228970 2.889394 2.862733 2.644067 2.620673 4.222132 4.173270 3.495634 1.102240 3.568890 7.684496 8.839539 9.892904 3.250873 3.714534 2.245363 2.205844 3.688994 4.912512 4.910770 3.804750 4.397761 3.724630 1.783110 0.000000 6.700854 5.767129 2.186469 3.581204 2.939040 3.917572 3.528155 4.303338 4.565085 2.720899 1.106560 4.306722 8.002871 9.050984 10.034596 2.869682 5.016817 3.852605 3.236024 4.552565 5.166106 4.611739 2.548204 3.777093 2.974229 1.782124 1.782410 0.000000 4.386809 3.006053 2.975164 2.187752 4.220319 3.573088 4.653694 4.130429 2.871077 2.986961 3.679395 1.104619 5.000468 6.390924 7.587294 5.129542 3.985608 3.801522 5.292821 5.441286 5.017902 4.452360 4.070364 3.009121 2.600378 3.303534 4.235730 4.574788 0.000000 4.313931 2.837053 3.618837 2.180507 4.473150 2.879876 4.329190 4.323768 2.889763 4.250439 4.265393 1.104397 4.810503 6.256689 7.481317 5.538621 2.867155 3.033877 5.010570 4.931402 4.913805 4.979833 5.329805 4.261049 4.138114 4.073688 4.391142 5.328199 1.777291 0.000000 5.494144 4.026420 2.955766 2.178863 4.208892 2.879179 4.137594 4.636296 3.541842 3.642466 2.986013 1.105535 6.251353 7.657862 8.862400 5.117499 3.433509 2.582376 4.485665 5.039898 5.431372 5.256723 4.594293 4.099667 3.298689 2.503726 3.149802 4.041099 1.794050 1.789576 0.000000 2.124489 2.579004 6.149998 4.953042 6.028151 5.492762 6.198252 4.699426 3.794917 6.340991 7.529650 5.110890 1.107218 2.127741 3.253245 6.922353 4.884063 6.361440 7.280838 6.046959 4.568250 4.915827 7.226424 5.557088 6.738301 7.777414 7.783829 8.335549 5.116785 4.551906 6.169153 0.000000 2.125694 2.604052 5.908640 4.984461 6.034535 5.972336 6.611960 4.684392 3.806076 5.655396 7.338981 5.016932 1.107366 2.128202 3.254408 6.836131 5.666355 6.835365 7.680863 6.673785 4.869888 4.546995 6.489864 4.714940 5.941427 7.475673 7.835653 8.039289 4.646053 4.720699 6.106332 1.794646 0.000000 4.492908 5.905428 8.901535 8.254067 8.325600 8.808903 8.871779 6.773834 6.750544 8.719730 10.440164 8.818223 3.773744 2.307108 1.074816 8.793129 8.343624 9.859642 9.945484 8.447226 6.330514 6.429245 9.215773 7.708763 9.358141 10.901419 10.839736 10.930741 8.638397 8.550730 9.917517 4.283769 4.285657 0.000000 C13H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,10,11,12,14,7,6,13,8,5,9,3,4,2,1/E:(2,3)/CRV:1.2,5.2,11.3,14.2/rA:34ON2CCCCCCC3CCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5s6;s5;s2s4s8;s3;s3;s4;s1;s13;s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2969058 0.3000646 0.2931233 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= 8256 NPrTT= 41413 LenC2= 7654 LenP2D= 25622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.61D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -635.467169287641 -635.541042706889 -0.073873419248 -635.701168842135 -0.160126135245 -635.258193597716 0.442975244418 -635.705355333766 -0.447161736050 -635.759240346573 -0.053885012807 -635.761785121883 -0.002544775309 -635.761909268093 -0.000124146210 -635.761915273519 -0.000006005426 -635.761973779669 -0.000058506150 -635.761973424812 0.000000354857 -635.761974080861 -0.000000656050 -635.761974139289 -0.000000058428 -635.761974159659 -0.000000020369 -635.761974161439 -0.000000001780 -635.761974161501 -0.000000000061 -635.761974161535 -0.000000000034 -635.761974162 17 6.323939294932e+02 -3.506341455822e+03 1.224380843586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209772. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 2.57D+02 7.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 9.81D+01 2.49D+00. 102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 6.92D-01 1.34D-01. 102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 1.89D-04 2.02D-03. 51 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 2.36D-08 1.91D-05. 4 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 2.44D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 7.71D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 464 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.990 -8.083 127.702 4.091 -3.039 115.654 316.280 -20.427 222.391 10.967 -12.391 187.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1970S 2017-05-18T09:08:44.000+02:00 -18.78940 -14.03126 -9.96461 -9.93269 -9.91756 -9.91751 -9.91373 -9.90813 -9.90259 -9.89829 -9.89460 -9.89255 -9.88325 -9.88092 -9.87937 -0.95959 -0.82105 -0.77456 -0.69711 -0.68850 -0.68345 -0.65390 -0.62051 -0.60887 -0.59179 -0.56932 -0.51711 -0.48230 -0.48209 -0.45353 -0.43677 -0.42504 -0.42453 -0.41342 -0.40540 -0.39716 -0.37897 -0.36285 -0.35269 -0.35009 -0.34289 -0.33472 -0.33285 -0.32692 -0.31614 -0.30106 -0.29748 -0.29069 -0.28095 -0.27658 -0.26814 -0.25303 -0.24721 -0.23840 -0.22019 -0.19620 -0.03123 -0.02348 0.01178 0.04034 0.07064 0.08693 0.09400 0.09961 0.10063 0.10929 0.11241 0.11600 0.12691 0.12927 0.13377 0.13538 0.14529 0.14837 0.15262 0.16078 0.16787 0.16934 0.17684 0.18394 0.19124 0.19960 0.20376 0.20595 0.21005 0.21149 0.21609 0.22426 0.23016 0.24303 0.25311 0.25460 0.26029 0.26315 0.26656 0.28028 0.28406 0.29147 0.30599 0.31110 0.32441 0.32863 0.34883 0.35276 0.36022 0.36538 0.37210 0.38313 0.39815 0.40944 0.41622 0.42184 0.42539 0.44244 0.44815 0.46074 0.46953 0.48404 0.48863 0.49991 0.50898 0.52239 0.53825 0.54581 0.55904 0.58145 0.58560 0.61055 0.62199 0.63311 0.66018 0.70730 0.71615 0.73015 0.76686 0.81395 0.83196 0.84546 0.86809 0.89533 0.91294 0.91789 0.92652 0.94775 0.95659 0.96667 0.99453 1.02065 1.05862 1.06848 1.07699 1.08646 1.09978 1.11951 1.13679 1.15615 1.17087 1.17663 1.19443 1.20080 1.22024 1.23629 1.24546 1.26393 1.27609 1.30053 1.31499 1.32953 1.38826 1.40736 1.49155 1.54887 1.72386 22.35598 22.44326 22.58809 22.59355 22.61312 22.62723 22.63833 22.66182 22.68434 22.68746 22.69396 22.72625 22.74840 31.54280 41.50880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N 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 H H H -0.267610 0.001290 0.345391 0.233059 -0.214092 -0.529257 -0.479943 -0.536707 0.015829 -0.770524 -0.787069 -0.809248 -0.336525 0.179777 -0.454017 0.244170 0.233997 0.238082 0.231486 0.213274 0.238681 0.264664 0.213843 0.241794 0.214771 0.215575 0.234515 0.216107 0.226898 0.231081 0.208730 0.234208 0.233237 0.274532 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 O N C C C C C C C C C C C C C -0.267610 0.001290 0.345391 0.233059 0.030079 -0.057178 -0.035183 -0.033362 0.015829 -0.100115 -0.120873 -0.142539 0.130920 0.179777 -0.179484 0.00000 -6.58572870e-01 -1.09377180e-01 1.22170146e-02 2.02990442e+02 -8.08314962e+00 1.27702067e+02 4.09137837e+00 -3.03948977e+00 1.15653722e+02 -21.6532 -10.1332 -0.0007 -0.0007 -0.0006 10.0048 25.2603 47.6438 64.0837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5468 47.0352 63.9709 112.7675 138.6247 154.9483 179.0047 198.9240 209.7414 232.1111 239.3008 248.1510 266.6170 310.1533 313.7170 324.3638 375.8765 379.8425 424.7838 444.9418 488.0773 544.0236 548.5514 575.8017 603.2368 626.2083 656.2586 676.6937 717.3649 770.7359 812.1843 835.7312 856.9460 866.2628 911.9247 929.5267 940.2327 943.9592 948.5234 959.2459 982.3021 989.1305 990.8024 1014.2706 1031.4630 1069.7526 1089.4109 1104.3467 1126.7300 1158.0875 1166.9231 1178.9918 1193.6594 1197.9170 1219.5583 1237.2069 1247.4789 1268.8070 1290.0921 1301.3372 1316.7919 1339.4429 1382.6368 1390.5601 1400.9745 1449.5992 1457.8782 1463.8880 1466.8107 1467.2837 1473.2151 1481.9871 1486.8874 1489.0308 1500.2570 1623.8461 2151.4463 2975.5538 2977.6181 2979.6430 2983.3004 3000.6610 3008.7779 3013.6527 3030.2549 3053.7330 3056.3725 3058.1274 3060.6737 3064.4194 3074.7598 3077.6344 3080.2975 3083.1336 3090.4044 3427.6826 3.8458 2.7328 4.3099 4.3357 1.1600 3.3056 1.1981 1.4881 1.3281 2.7414 2.7611 2.8952 3.1549 2.7291 3.6459 3.2003 3.2058 2.5344 2.1851 3.0003 3.5530 4.0072 4.0526 3.7354 3.6817 1.2312 3.4516 1.2569 3.1883 2.5444 2.7698 2.1204 2.3855 3.1766 2.3132 1.6166 1.9193 3.3293 1.4906 2.5181 4.4492 1.6295 1.4470 1.4216 2.0514 1.4092 1.3221 2.5127 1.9774 2.4272 1.7830 1.0628 1.8801 1.7703 1.6276 2.3519 1.6637 2.0561 1.5361 1.6886 2.9116 1.3202 1.2042 1.2373 1.1987 1.0745 1.0631 1.0783 1.0504 1.0564 1.0544 1.0614 1.0633 1.0707 1.0651 11.7122 6.0218 1.0367 1.0552 1.0371 1.0363 1.0598 1.0610 1.0630 1.1054 1.1017 1.0960 1.0990 1.0973 1.0972 1.1006 1.1021 1.0984 1.0983 1.0974 1.1600 0.0011 0.0036 0.0104 0.0325 0.0131 0.0468 0.0226 0.0347 0.0344 0.0870 0.0932 0.1050 0.1321 0.1547 0.2114 0.1984 0.2669 0.2154 0.2323 0.3500 0.4987 0.6988 0.7185 0.7297 0.7894 0.2845 0.8758 0.3391 0.9667 0.8905 1.0765 0.8726 1.0321 1.4045 1.1334 0.8230 0.9997 1.7479 0.7901 1.3652 2.5294 0.9393 0.8369 0.8616 1.2859 0.9502 0.9245 1.8055 1.4791 1.9179 1.4305 0.8704 1.5783 1.4967 1.4263 2.1211 1.5254 1.9503 1.5063 1.6848 2.9745 1.3955 1.3563 1.4096 1.3862 1.3303 1.3313 1.3614 1.3316 1.3400 1.3483 1.3734 1.3851 1.3987 1.4125 18.1961 16.4224 5.4083 5.5120 5.4249 5.4342 5.6224 5.6589 5.6880 5.9802 6.0530 6.0319 6.0556 6.0566 6.0705 6.1304 6.1502 6.1406 6.1512 6.1753 8.0300 0.0240 1.2587 0.6056 7.7977 0.0999 0.7351 0.0042 0.2506 0.1093 0.3254 0.2298 0.1535 0.6706 1.7074 6.7149 4.4060 4.3673 0.0607 0.9222 1.5058 2.5079 0.2722 1.3724 3.6715 3.6587 76.3735 0.9535 59.7233 1.5195 4.4746 127.7276 13.4918 18.0128 49.5242 1.4631 2.2836 5.2825 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