Gaussian 09 GINC-KIMIK2033 CBGUSER 000050863 EM64L-G09RevD.01 16-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 176.13049999999993 0 1 AuxInfo=1/0/N:8,6,14,12,13,5,10,11,7,4,9,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s1s4;s6;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s7;s7;s6;s6;s2;s8;s8;s8;s3;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21071.inp" -scrdir="/scratch/" chk=000050863.chk nprocshared=4 mem=7GB #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 000050863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 7 9 3 4 22 26 27 5 7 15 6 16 17 8 20 21 18 19 23 24 25 10 11 12 28 13 29 14 30 14 31 32 1.4221 1.3702 1.4257 1.4628 1.0195 1.0197 1.0191 1.5417 1.5316 1.1001 1.5323 1.0975 1.0985 1.5219 1.0954 1.0947 1.0977 1.0979 1.0947 1.0945 1.0948 1.3903 1.3903 1.3947 1.0856 1.3949 1.0863 1.3948 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 2 2 26 2 2 2 5 5 7 4 4 4 6 6 16 5 5 5 8 8 20 1 1 1 4 4 18 6 6 6 23 23 24 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 9 4 22 22 26 27 27 5 7 15 7 15 15 6 16 17 16 17 17 8 20 21 20 21 21 4 18 19 18 19 19 23 24 25 24 25 25 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 116.7811 108.0711 109.0895 110.0233 109.5416 108.8238 105.8547 110.8672 108.9453 109.5888 113.9326 106.7552 106.5866 114.9857 110.8901 108.0209 109.3046 108.2489 104.859 111.2407 110.4303 110.571 108.9416 108.1164 107.4269 110.7916 111.9881 107.8035 108.7902 109.3248 108.073 110.9848 110.2444 111.0183 108.0727 108.3542 108.0605 119.6747 119.6607 120.6646 119.6695 122.7111 117.5926 119.6634 120.5478 119.7887 120.0051 120.0352 119.9582 119.9993 120.0034 119.9973 119.998 120.0019 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 4 4 22 22 3 3 3 22 22 22 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 9 9 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 18 19 10 11 26 27 26 27 5 7 15 5 7 15 6 16 17 6 16 17 6 16 17 1 18 19 1 18 19 1 18 19 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 151.4832 29.8228 -88.9319 29.9969 -149.9762 69.2812 -175.4243 -50.3259 64.9687 61.0284 -172.8249 -56.5609 -179.9554 -53.8087 62.4553 62.5036 -62.1242 -176.5055 -60.8172 174.555 60.1737 -178.1901 57.182 -57.1993 176.011 -60.4689 57.3432 -59.6301 63.8899 -178.298 57.8402 -178.6397 -60.8276 177.2677 -61.6394 57.1215 -57.2772 63.8157 -177.4234 56.4015 177.4944 -63.7447 60.273 179.9821 -60.3025 -61.6882 58.0209 177.7363 -178.1391 -58.4299 61.2855 -179.9642 1.9618 0.0087 -178.0654 179.9632 0.0262 -0.0097 -179.9467 -0.0075 -179.5733 178.164 -1.4018 0.0096 179.9895 179.9471 -0.0729 0.0075 -179.8935 179.5736 -0.3273 -0.0085 179.8924 -179.9885 -0.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6695 LenP2D= 22163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.48D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00272 0.00370 0.00441 0.00497 0.00786 0.00935 0.01886 0.02156 0.02157 0.02158 0.02160 0.02170 0.02186 0.02193 0.02202 0.02243 0.02578 0.02880 0.03517 0.03651 0.04243 0.04634 0.04830 0.04967 0.05490 0.05529 0.05584 0.05653 0.06024 0.08266 0.08690 0.11028 0.12095 0.12407 0.12739 0.13614 0.15644 0.15958 0.15994 0.16000 0.16000 0.16006 0.16010 0.16046 0.16141 0.16421 0.17200 0.18433 0.21460 0.21732 0.21993 0.22018 0.22532 0.23463 0.24089 0.25016 0.28698 0.28887 0.29194 0.30237 0.31573 0.33567 0.33848 0.33925 0.33957 0.34013 0.34206 0.34262 0.34274 0.34290 0.34387 0.35226 0.35253 0.35270 0.35276 0.35557 0.37470 0.38408 0.42352 0.43064 0.43902 0.44301 0.44607 0.45173 0.46421 0.46670 0.47585 0.47917 0.53019 RFO step: Lambda=-5.79095289D-08. 1 2 3 0.00197801 0.00000213 0.00000000 0.00000127 0.00000036 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.77659 2.65349 2.68189 2.82081 1.95496 1.93980 1.92579 2.91948 2.90837 2.11297 2.92050 2.09138 2.09234 2.91791 2.09140 2.09473 2.09152 2.10336 2.09127 2.08991 2.09157 2.67917 2.67937 2.67386 2.06717 2.66131 2.06830 2.66793 2.07130 2.67855 2.07084 2.06924 2.05655 1.99616 1.97917 1.94342 2.06584 1.99150 2.02729 1.94466 1.85424 1.94497 1.97894 1.87449 1.86619 2.01475 1.86281 1.88287 1.90068 1.91887 1.87883 1.95190 1.89998 1.92329 1.92216 1.90031 1.86422 1.86311 1.93015 1.90866 1.93465 1.93103 1.89624 1.93471 1.94718 1.93822 1.88293 1.87707 1.88097 2.17178 2.01204 2.09937 2.08108 2.11417 2.08793 2.08996 2.07080 2.12242 2.11006 2.07910 2.09403 2.10418 2.08375 2.09526 2.08172 2.10077 2.10069 -3.14028 1.03686 -1.05062 0.00588 -3.13892 1.43044 -2.37056 -0.82386 1.65832 1.04058 -3.07940 -1.05286 -2.97055 -0.80735 1.21920 1.08366 -1.03111 -3.04600 -1.00722 -3.12199 1.14631 -3.06493 1.10349 -0.91140 2.97757 -1.20245 0.90241 -1.16391 0.93926 3.04412 0.89862 3.00178 -1.17655 -3.00109 -0.87323 1.16582 -0.90692 1.22094 -3.02319 1.14767 -3.00765 -0.96860 1.05300 -3.13131 -1.03253 -1.06207 1.03680 3.13558 -3.10067 -1.00179 1.09698 3.13802 -0.00668 -0.00022 3.13826 -3.13840 0.00351 0.00014 -3.14114 -0.00020 3.14063 -3.13873 0.00210 0.00037 -3.14114 -3.14155 0.00014 0.00070 3.14153 -3.14013 0.00070 -0.00078 3.14158 3.14072 -0.00011 0.00001 0.00003 0.00004 0.00008 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 -0.00005 0.00006 0.00011 0.00004 -0.00009 -0.00006 0.00003 -0.00004 0.00003 -0.00003 -0.00004 0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00015 -0.00022 0.00003 -0.00007 -0.00026 -0.00002 -0.00010 -0.00013 0.00005 0.00006 0.00001 0.00012 0.00008 -0.00014 0.00007 0.00003 -0.00004 -0.00001 -0.00006 0.00005 0.00002 0.00002 0.00004 -0.00006 0.00013 0.00011 -0.00006 -0.00008 -0.00010 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 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0.00007 0.00003 0.00002 -0.00004 0.00000 -0.00007 -0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00007 0.00001 0.00001 0.00007 -0.00001 0.00006 -0.00014 0.00010 0.00021 0.00023 -0.00008 -0.00007 -0.00001 0.00001 -0.00005 -0.00012 -0.00009 0.00006 0.00000 -0.00004 0.00007 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00017 -0.00018 -0.00016 -0.00001 -0.00011 -0.00011 0.00001 -0.00027 -0.00003 -0.00018 0.00028 0.00001 0.00020 0.00016 -0.00035 0.00029 0.00017 -0.00013 -0.00016 -0.00007 0.00009 -0.00007 -0.00005 0.00003 0.00008 0.00014 0.00001 0.00004 -0.00011 -0.00005 -0.00003 -0.00008 0.00011 -0.00003 0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00005 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00005 -0.00005 -0.00003 0.00004 0.00000 0.00004 -0.00006 0.00002 -0.00055 -0.00051 -0.00051 0.00052 0.00049 0.00024 -0.00007 0.00058 0.00027 0.00159 0.00175 0.00188 0.00119 0.00135 0.00148 0.00123 0.00117 0.00139 0.00127 0.00121 0.00143 0.00085 0.00079 0.00101 0.00188 0.00191 0.00177 0.00169 0.00173 0.00159 0.00200 0.00204 0.00190 0.00110 0.00105 0.00116 0.00088 0.00083 0.00094 0.00071 0.00066 0.00076 -0.00109 -0.00104 -0.00098 -0.00112 -0.00108 -0.00102 -0.00120 -0.00116 -0.00110 0.00001 0.00015 0.00004 0.00018 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00017 -0.00017 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00004 2.77645 2.65359 2.68209 2.82104 1.95488 1.93972 1.92578 2.91949 2.90832 2.11285 2.92041 2.09144 2.09234 2.91787 2.09147 2.09470 2.09155 2.10338 2.09128 2.08989 2.09156 2.67914 2.67936 2.67387 2.06714 2.66130 2.06829 2.66792 2.07130 2.67855 2.07082 2.06925 2.05639 1.99598 1.97901 1.94341 2.06573 1.99139 2.02730 1.94439 1.85421 1.94479 1.97922 1.87450 1.86639 2.01491 1.86247 1.88316 1.90084 1.91873 1.87867 1.95183 1.90007 1.92322 1.92211 1.90034 1.86430 1.86326 1.93016 1.90870 1.93454 1.93098 1.89622 1.93462 1.94728 1.93819 1.88295 1.87704 1.88098 2.17176 2.01200 2.09942 2.08104 2.11422 2.08792 2.08995 2.07075 2.12248 2.11005 2.07915 2.09398 2.10415 2.08378 2.09526 2.08176 2.10071 2.10071 -3.14083 1.03635 -1.05113 0.00639 -3.13843 1.43068 -2.37063 -0.82329 1.65859 1.04217 -3.07765 -1.05098 -2.96936 -0.80600 1.22067 1.08489 -1.02994 -3.04461 -1.00595 -3.12078 1.14774 -3.06408 1.10428 -0.91039 2.97945 -1.20054 0.90418 -1.16221 0.94098 3.04571 0.90062 3.00382 -1.17465 -2.99999 -0.87218 1.16698 -0.90604 1.22177 -3.02225 1.14838 -3.00699 -0.96784 1.05191 -3.13235 -1.03352 -1.06319 1.03573 3.13456 -3.10187 -1.00295 1.09588 3.13803 -0.00653 -0.00018 3.13844 -3.13838 0.00351 0.00013 -3.14117 -0.00023 3.14061 -3.13890 0.00194 0.00034 -3.14116 -3.14155 0.00013 0.00070 3.14151 -3.14014 0.00068 -0.00075 -3.14157 3.14075 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.008284 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564409e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 7 9 3 4 22 26 27 5 7 15 6 16 17 8 20 21 18 19 23 24 25 10 11 12 28 13 29 14 30 14 31 32 1.4693 1.4042 1.4192 1.4927 1.0345 1.0265 1.0191 1.5449 1.539 1.1181 1.5455 1.1067 1.1072 1.5441 1.1067 1.1085 1.1068 1.1131 1.1067 1.1059 1.1068 1.4178 1.4179 1.4149 1.0939 1.4083 1.0945 1.4118 1.0961 1.4174 1.0958 1.095 -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 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 7 3 3 4 2 2 26 2 2 2 5 5 7 4 4 4 6 6 16 5 5 5 8 8 20 1 1 1 4 4 18 6 6 6 23 23 24 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 9 4 22 22 26 27 27 5 7 15 7 15 15 6 16 17 16 17 17 8 20 21 20 21 21 4 18 19 18 19 19 23 24 25 24 25 25 10 11 11 12 28 28 13 29 29 14 30 30 14 31 31 13 32 32 117.8319 114.3717 113.3984 111.3499 118.3637 114.1047 116.1554 111.4211 106.2402 111.4387 113.3849 107.4004 106.9249 115.4368 106.7314 107.8805 108.9008 109.9429 107.6489 111.8355 108.8608 110.1967 110.1315 108.8795 106.8118 106.7486 110.5893 109.358 110.8472 110.64 108.6467 110.8506 111.5651 111.0516 107.884 107.5479 107.7717 124.4338 115.2812 120.2848 119.2373 121.1331 119.6294 119.7461 118.648 121.6058 120.8972 119.1238 119.9789 120.5606 119.3898 120.0496 119.2739 120.3651 120.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 4 4 22 22 3 3 3 22 22 22 2 2 2 7 7 7 15 15 15 2 2 2 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 20 20 20 21 21 21 1 1 11 11 1 1 10 10 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 9 9 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 18 19 10 11 26 27 26 27 5 7 15 5 7 15 6 16 17 6 16 17 6 16 17 1 18 19 1 18 19 1 18 19 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 12 28 12 28 13 29 13 29 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 -179.925 59.4077 -60.1959 0.3367 -179.8466 81.9583 -135.8232 -47.204 95.0146 59.6209 -176.4369 -60.3243 -170.2001 -46.2578 69.8548 62.0889 -59.0784 -174.5229 -57.7096 -178.8769 65.6786 -175.6076 63.2251 -52.2193 170.6022 -68.8955 51.7042 -66.6869 53.8155 174.4151 51.4869 171.9892 -67.4112 -171.9498 -50.0324 66.7966 -51.9626 69.9548 -173.2161 65.7567 -172.3259 -55.4969 60.3324 -179.4109 -59.1598 -60.8523 59.4044 179.6555 -177.6553 -57.3985 62.8526 179.7953 -0.3828 -0.0128 179.8091 -179.8168 0.201 0.0081 -179.9741 -0.0116 179.9451 -179.8362 0.1205 0.0209 -179.9738 -179.9974 0.0079 0.0401 179.9963 -179.9162 0.0399 -0.0448 -180.0009 179.9499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,5,10,11,7,4,9,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s1s4;s6;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s7;s7;s6;s6;s2;s8;s8;s8;s3;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695748 0.000000 4.761307 1.425683 0.000000 2.431952 1.462834 2.338014 0.000000 2.990643 2.474521 2.836185 1.541670 0.000000 3.667841 3.064039 3.579203 2.592363 1.532305 0.000000 1.422082 2.437309 3.688195 1.531595 2.576478 3.144835 0.000000 4.739170 4.465667 4.688717 3.924853 2.520710 1.521930 4.519836 0.000000 1.370227 4.780857 5.959630 3.646541 4.019826 4.294704 2.378199 5.223641 0.000000 2.386768 5.083751 6.420584 4.268710 4.873253 4.914403 2.775029 5.984236 1.390286 0.000000 2.386584 5.904028 6.961618 4.640971 4.643845 4.847545 3.607167 5.418116 1.390269 2.416054 0.000000 3.658400 6.401646 7.750756 5.613496 6.071686 5.916324 4.144242 6.818593 2.407882 1.394743 2.789778 0.000000 3.658346 7.070712 8.204613 5.901604 5.889229 5.860961 4.741951 6.327626 2.407901 2.789705 1.394870 2.415995 0.000000 4.150643 7.284023 8.551095 6.309971 6.506457 6.332771 4.956590 6.972014 2.780416 2.415839 2.416109 1.394756 1.395022 0.000000 2.628964 2.104568 2.556108 1.100112 2.136552 3.499097 2.125559 4.655939 3.985725 4.746449 4.899875 6.118789 6.238644 6.755480 0.000000 3.956484 2.762525 2.534875 2.188099 1.097463 2.159689 3.520414 2.735301 5.062988 5.948712 5.626121 7.163653 6.898204 7.577512 2.460357 0.000000 2.654414 3.403298 3.793633 2.152050 1.098512 2.146833 2.803641 2.712264 3.610612 4.704659 3.963020 5.831359 5.251420 6.060369 2.417179 1.740538 0.000000 2.096705 2.673372 4.016846 2.152618 2.842456 2.832628 1.097691 4.235656 2.525232 2.569571 3.727019 3.793816 4.656316 4.683226 3.036238 3.852239 3.205900 0.000000 2.045125 2.656490 3.933568 2.159671 3.511366 4.146249 1.097928 5.571755 2.860576 2.916218 4.199023 4.284043 5.242228 5.276492 2.449424 4.330740 3.785642 1.777115 0.000000 4.378862 2.777617 3.193657 2.868333 2.172492 1.095415 3.535844 2.144418 5.037728 5.445264 5.751995 6.460370 6.720979 7.035477 3.846612 2.524910 3.063252 3.097733 4.376682 0.000000 3.227332 3.421399 4.271969 2.836123 2.173763 1.094744 2.808472 2.133283 3.549159 4.027199 4.112566 4.920313 4.990462 5.343565 3.810762 3.072734 2.510932 2.233198 3.824772 1.765415 0.000000 3.901516 1.019486 2.005647 2.049515 3.365555 3.991116 2.590284 5.438106 4.950728 5.073991 6.193075 6.401143 7.320126 7.409075 2.414362 3.694431 4.177053 2.913668 2.365700 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2.496615 5.215020 6.589218 4.405296 5.137100 5.308856 2.894762 6.590872 1.417755 0.000000 2.383797 6.070552 7.217542 4.786879 5.137541 5.670151 3.732326 6.631068 1.417859 2.459230 0.000000 3.761923 6.619342 7.999559 5.811422 6.479955 6.574927 4.308712 7.765231 2.443709 1.414946 2.823895 0.000000 3.686490 7.303742 8.516496 6.099949 6.476353 6.864288 4.904000 7.795439 2.444397 2.831572 1.408304 2.441179 0.000000 4.233531 7.549234 8.869915 6.541095 7.063932 7.267258 5.146029 8.312828 2.832496 2.459033 2.454042 1.411808 1.417427 0.000000 2.546426 2.167603 2.758161 1.118136 2.161062 3.538794 2.149612 4.718688 3.893425 4.749998 4.743789 6.105368 6.096752 6.686234 0.000000 3.970467 2.709702 2.598454 2.143840 1.106712 2.172868 3.497886 2.728202 5.325582 6.185339 6.094024 7.543088 7.464574 8.110610 2.464481 0.000000 2.695725 3.444070 3.944163 2.159426 1.107218 2.186705 2.847532 2.854772 3.936060 4.990719 4.491777 6.240258 5.848102 6.612797 2.407545 1.787112 0.000000 2.127821 2.753279 4.095118 2.192266 2.798478 2.751108 1.106787 4.232191 2.761632 2.850353 4.082017 4.203061 5.110639 5.170190 3.083162 3.796236 3.178252 0.000000 2.117060 2.608780 3.948982 2.194361 3.537041 4.118500 1.113053 5.628777 2.750929 2.842692 4.069168 4.194081 5.097358 5.158292 2.542998 4.323828 3.868882 1.803227 0.000000 4.292546 2.704268 3.197458 2.784712 2.172356 1.106724 3.339774 2.187548 5.307834 5.642609 6.385700 6.937905 7.546697 7.797159 3.818545 2.560631 3.089201 2.854371 4.134756 0.000000 3.310966 3.587220 4.443469 2.932933 2.190908 1.108484 2.870607 2.172701 4.082745 4.511119 4.998669 5.686733 6.075097 6.380797 3.887787 3.093646 2.501131 2.234298 3.884013 1.778544 0.000000 3.869765 1.034522 2.061661 2.103051 3.413234 3.993028 2.536115 5.412552 4.876815 5.030763 6.141122 6.388043 7.284979 7.400846 2.551520 3.692980 4.236493 2.940243 2.256342 3.552645 4.295533 0.000000 5.609968 4.528327 4.394252 4.228710 2.823666 2.196661 5.163021 1.106654 6.729080 7.434968 7.432742 8.673002 8.666968 9.235691 4.872452 2.536366 3.249169 4.932598 6.131186 2.545530 3.100303 5.546073 0.000000 5.666736 5.139534 5.407941 4.802273 3.527664 2.205138 5.248438 1.105934 6.500871 6.985733 7.222132 8.076511 8.276986 8.672470 5.662313 3.762542 3.855638 4.676048 6.245568 2.546671 2.515591 6.046375 1.788703 0.000000 4.876807 5.091811 5.356028 4.307279 2.817518 2.199325 4.855544 1.106809 5.792095 6.603873 6.258612 7.696617 7.401192 8.060563 4.899902 3.052813 2.667129 4.592931 5.947750 3.112505 2.543616 6.035196 1.785583 1.787551 0.000000 5.232247 2.109966 1.026496 2.947143 3.623798 4.547816 4.246204 5.509025 6.520627 7.051155 7.544582 8.446642 8.855304 9.264497 2.871204 3.144676 4.448494 4.796116 4.307631 4.189893 5.318842 2.433861 5.171578 6.323723 6.104395 0.000000 5.627662 2.057663 1.019084 3.246152 3.536828 3.854012 4.427691 4.709211 6.863328 7.223078 8.010405 8.623108 9.283454 9.564814 3.722468 3.104328 4.590034 4.574928 4.652962 3.158243 4.693602 2.639448 4.336988 5.301049 5.548852 1.736223 0.000000 2.786173 4.638894 6.052868 4.117040 4.981688 5.027853 2.588518 6.416851 2.193248 1.093898 3.456841 2.174653 3.925386 3.444106 4.621678 5.998516 5.074723 2.350770 2.351371 5.152116 4.281525 4.358110 7.216539 6.752710 6.612969 6.566503 6.595628 0.000000 2.560988 6.173374 7.167901 4.768142 4.937360 5.645403 4.027560 6.453296 2.167080 3.440335 1.094495 3.918146 2.190167 3.455148 4.563149 5.784622 4.121064 4.511646 4.498986 6.472349 5.118384 6.362087 7.173430 7.147465 5.953374 7.430972 8.004326 4.349349 0.000000 4.659035 7.123264 8.533492 6.498078 7.230343 7.194388 4.961349 8.417869 3.433761 2.170971 3.919968 1.096085 3.437185 2.177403 6.873990 8.294165 7.104268 4.722599 4.716227 7.430273 6.279513 6.799446 9.337439 8.632718 8.441666 9.008500 9.083562 2.489228 5.014163 0.000000 4.550842 8.229028 9.382648 6.953590 7.225315 7.661257 5.863895 8.468266 3.434835 3.927398 2.167695 3.436533 1.095839 2.183016 6.860902 8.167460 6.483780 6.112256 6.098391 8.421527 6.897483 8.250844 9.328310 8.965268 7.958233 9.682669 10.177354 5.021223 2.519782 4.346616 0.000000 5.328214 8.610992 9.944811 7.630578 8.142991 8.293169 6.219121 9.299692 3.927492 3.450711 3.445936 2.180637 2.185657 1.094996 7.773607 9.195018 7.677596 6.198043 6.186172 8.815100 7.369500 8.429243 10.250245 9.604612 9.023335 10.338038 10.627407 4.345965 4.363399 2.513037 2.519630 0.000000 1.2334774 0.2840876 0.2575271 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= 173 173 174 174 174 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 7260 NPrTT= 36394 LenC2= 6592 LenP2D= 21655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.81D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.506250786842 -613.596887065448 -0.090636278606 -613.790028390725 -0.193141325276 -613.790688806146 -0.000660415421 -613.799344477594 -0.008655671449 -613.799913451310 -0.000568973715 -613.799921589573 -0.000008138264 -613.799924444356 -0.000002854783 -613.800026547705 -0.000102103349 -613.800026820771 -0.000000273065 -613.800026803356 0.000000017415 -613.800026934534 -0.000000131179 -613.800026937632 -0.000000003098 -613.800026937695 -0.000000000063 -613.800026937712 -0.000000000016 -613.800026937716 -0.000000000004 -613.800026938 16 6.116038568331e+02 -3.216179175106e+03 1.097528910132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18567640e-01 -1.07278043e+00 -1.48385899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 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 0.011949752 0.016504680 0.029189906 -0.006903993 0.003778660 -0.012449209 0.018953353 -0.001978203 -0.002890727 -0.005469383 0.014766674 0.008162892 -0.007907404 0.001793809 -0.000246317 0.003163597 -0.001756842 0.001480912 0.017546412 -0.010135800 -0.014454330 0.000005531 0.003560025 -0.001966927 0.001168557 -0.005270816 -0.004967776 -0.008763183 -0.012206050 -0.017080540 -0.000921484 0.011740104 0.015272191 -0.004249852 -0.003203430 -0.005777768 -0.003452326 0.004630980 0.004910523 -0.014931909 0.002972034 -0.007027245 0.000670298 -0.004411261 0.014205407 0.006273753 -0.004498435 -0.001481314 -0.006865436 -0.000012439 0.004288854 -0.002346889 0.002743237 -0.005141978 0.001876750 -0.010642789 -0.003669499 0.003307194 -0.005217146 -0.004003583 -0.007502387 -0.002907225 -0.003639325 -0.010265865 -0.015306191 -0.005190423 0.006522894 0.002345120 0.002924463 -0.000500759 0.005924069 -0.005298731 -0.004252512 0.003633900 0.005386570 0.005264718 -0.004200086 0.021342415 0.007519346 0.006295666 -0.011347395 0.005887636 -0.003123260 -0.000287222 0.004913773 0.001336949 0.004123959 -0.001993495 -0.003557869 -0.005032215 -0.002815971 0.004819098 0.003103164 -0.005880718 0.001582836 -0.002438732 0.029189906 0.008144495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.820767542851 -613.820782696941 -0.000015154090 -613.820782633285 0.000000063655 -613.820782752290 -0.000000119005 -613.820782753542 -0.000000001252 -613.820782755399 -0.000000001857 -613.820782755425 -0.000000000026 -613.820782755410 0.000000000014 -613.820782755 8 6.106475463955e+02 -3.168791656787e+03 1.074528983046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 -18.787150 -14.009582 -13.997428 -9.960551 -9.949297 -9.924701 -9.905650 -9.904264 -9.903063 -9.899020 -9.897730 -9.873759 -9.871735 -9.869118 -0.964121 -0.876349 -0.770279 -0.737480 -0.684792 -0.677027 -0.671561 -0.633802 -0.607260 -0.550924 -0.536395 -0.529891 -0.490022 -0.479843 -0.465311 -0.447154 -0.435594 -0.425476 -0.411324 -0.403467 -0.388501 -0.376698 -0.372140 -0.357207 -0.356001 -0.329475 -0.322908 -0.317146 -0.311050 -0.304417 -0.284395 -0.277924 -0.270065 -0.265926 -0.262311 -0.223633 -0.190727 -0.187283 -0.179122 -0.034946 -0.022378 0.042230 0.061494 0.078406 0.093718 0.104743 0.106971 0.118019 0.127391 0.130946 0.136266 0.144046 0.149622 0.155980 0.158136 0.163045 0.164497 0.176993 0.178864 0.183923 0.184902 0.193085 0.200403 0.205129 0.221560 0.225969 0.232670 0.244220 0.248354 0.259003 0.266006 0.278959 0.281659 0.288157 0.306841 0.313134 0.326471 0.328352 0.337473 0.344468 0.354134 0.360811 0.367166 0.371119 0.385317 0.394571 0.398138 0.403964 0.409920 0.414435 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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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 1.13232 0.85936 0.94285 0.91077 0.97600 1.26420 1.19255 0.18258 0.42660 0.38651 1.15939 0.83103 0.83393 0.78141 0.83382 1.00004 1.17750 0.07548 0.21129 0.44007 1.15920 0.83141 0.82513 0.73715 0.85192 1.22184 1.00989 0.14924 0.53168 0.27311 1.17441 0.81399 0.73313 0.59206 0.81553 0.87081 0.88628 0.01245 0.09394 0.06948 1.17429 0.81420 0.72638 0.61340 0.93098 0.84950 0.88143 0.15692 0.04569 0.13315 1.17429 0.81431 0.72405 0.60630 0.90850 0.86868 0.87954 0.18920 0.07871 0.14061 1.17439 0.81409 0.74299 0.65846 0.80789 0.90847 0.87181 0.08768 0.16198 0.15592 1.17427 0.81436 0.72436 0.69092 0.90670 0.87673 0.91401 0.21680 0.15442 0.22786 1.17447 0.81405 0.77880 0.28870 0.77190 0.84655 0.91048 -0.06627 0.11606 -0.01325 1.17432 0.81418 0.74771 0.51968 0.92636 0.83119 0.87993 0.04366 0.25258 0.15874 1.17435 0.81413 0.74977 0.54762 0.91206 0.82036 0.89453 0.04730 0.22741 0.19893 1.17442 0.81412 0.75455 0.53444 0.90858 0.79940 0.89164 -0.00334 0.20260 0.14853 1.17443 0.81417 0.75737 0.51260 0.91901 0.79811 0.88271 0.03899 0.20634 0.09419 1.17439 0.81421 0.75230 0.52688 0.93184 0.80825 0.87182 0.14769 0.18137 0.04951 0.51398 0.27720 0.50982 0.27107 0.51164 0.27983 0.51419 0.24659 0.51470 0.29502 0.51220 0.26697 0.51661 0.28451 0.50780 0.24956 0.51098 0.28049 0.51160 0.27709 0.51101 0.27957 0.49975 0.23139 0.49985 0.19944 0.51703 0.23199 0.51210 0.23889 0.51631 0.26170 0.51609 0.25779 0.51585 0.25735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N 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 -0.273741 -0.343949 -0.590582 -0.062093 -0.325940 -0.384189 -0.383686 -0.700421 0.378495 -0.348356 -0.386446 -0.224950 -0.197923 -0.258253 0.208821 0.219109 0.208534 0.239213 0.190282 0.220835 0.198880 0.242641 0.208522 0.211312 0.209411 0.268863 0.300709 0.250981 0.249015 0.221992 0.226113 0.226802 0.00000 4.40112494e-01 -9.17734443e-01 -1.72782221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1187 -2.3326 -0.4392 2.6240 -75.2656 -82.1358 -84.0557 -8.6465 1.3396 2.7354 5.2201 -1.6501 -3.5700 -8.6465 1.3396 2.7354 -5.3113 -28.3458 5.3755 17.1320 -32.2686 1.8302 -12.0184 -4.9448 2.9863 -18.2525 -3979.6972 -960.7807 -411.0882 -368.9885 33.7237 -247.6777 14.6659 48.0034 25.6216 -889.3406 -790.8139 -217.6662 32.8274 31.6810 -66.9238 0 -613.8207828 4.661E-9 1.992E-5 3.8810098,-1.2268124,-2.6541974,-6.4284326,0.9959789,2.0337223 C01 [X(C11H18N2O1)] 0.4401125 -0.9177344 -0.1727822 @ 0.000022146 0.000009641 0.000021785 0.000021072 -0.000038646 -0.000053264 0.000029245 -0.000011498 0.000032961 -0.000102827 0.000009385 0.000051944 -0.000005437 -0.000000670 -0.000053246 -0.000015415 0.000005838 0.000020237 0.000020582 -0.000014286 0.000015543 0.000002883 -0.000004584 -0.000019479 -0.000036608 -0.000009038 -0.000030168 0.000043013 0.000015447 0.000021856 -0.000014472 0.000003084 -0.000006904 -0.000017515 -0.000000788 -0.000007415 0.000004019 0.000014450 0.000017201 0.000010602 -0.000005276 -0.000007639 0.000017576 0.000005260 -0.000028118 -0.000004294 -0.000013389 0.000024094 0.000010313 0.000023642 0.000005948 -0.000007332 -0.000008405 0.000002092 -0.000002333 0.000002319 -0.000001315 0.000014408 -0.000006035 -0.000017011 0.000003914 0.000011986 0.000021917 0.000012675 0.000029252 0.000000529 -0.000001659 -0.000006288 0.000008265 0.000006740 -0.000001621 0.000006917 0.000000039 -0.000002676 -0.000003698 -0.000002371 0.000002261 -0.000010860 0.000005540 -0.000010240 0.000000956 -0.000013099 -0.000005560 -0.000002637 0.000003575 -0.000000258 -0.000001863 -0.000003196 0.000005591 0.000001875 -0.000000882 -0.000001616 -0.000006269 -0.000000902 0.000002718 -0.000004235 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,5,10,11,7,4,9,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s1s4;s6;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s7;s7;s6;s6;s2;s8;s8;s8;s3;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000050863 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:8,6,14,12,13,5,10,11,7,4,9,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s1s4;s6;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s7;s7;s6;s6;s2;s8;s8;s8;s3;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21725.inp" -scrdir="/scratch/" chk=000050863-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000359 0.000067 0.112514 0.030597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.036679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.7943744463 176 408 176 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,5,10,11,7,4,9,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s1s4;s6;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s7;s7;s6;s6;s2;s8;s8;s8;s3;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698135 0.000000 4.844151 1.419193 0.000000 2.414713 1.492710 2.447584 0.000000 3.007521 2.509871 2.973608 1.544924 0.000000 3.724736 3.105971 3.659569 2.612716 1.545461 0.000000 1.469310 2.425246 3.736496 1.539045 2.577384 3.128412 0.000000 4.953287 4.451997 4.664661 3.963311 2.558873 1.544090 4.599158 0.000000 1.404167 4.871239 6.122394 3.737720 4.309999 4.758199 2.461106 5.938307 0.000000 2.496615 5.215020 6.589217 4.405295 5.137099 5.308856 2.894761 6.590872 1.417755 0.000000 2.383797 6.070552 7.217541 4.786879 5.137541 5.670151 3.732326 6.631067 1.417859 2.459230 0.000000 3.761923 6.619343 7.999559 5.811422 6.479955 6.574927 4.308711 7.765231 2.443709 1.414946 2.823895 0.000000 3.686490 7.303742 8.516495 6.099949 6.476353 6.864288 4.903999 7.795439 2.444397 2.831572 1.408304 2.441178 0.000000 4.233531 7.549235 8.869914 6.541095 7.063932 7.267258 5.146028 8.312828 2.832496 2.459033 2.454042 1.411808 1.417427 0.000000 2.546425 2.167604 2.758161 1.118135 2.161062 3.538794 2.149612 4.718687 3.893425 4.749998 4.743789 6.105368 6.096752 6.686234 0.000000 3.970467 2.709702 2.598454 2.143840 1.106713 2.172867 3.497886 2.728201 5.325582 6.185339 6.094025 7.543088 7.464574 8.110610 2.464481 0.000000 2.695725 3.444070 3.944163 2.159427 1.107218 2.186705 2.847533 2.854772 3.936060 4.990719 4.491776 6.240257 5.848101 6.612796 2.407545 1.787112 0.000000 2.127821 2.753279 4.095117 2.192266 2.798477 2.751108 1.106787 4.232191 2.761631 2.850353 4.082017 4.203061 5.110639 5.170190 3.083162 3.796236 3.178252 0.000000 2.117059 2.608781 3.948981 2.194361 3.537041 4.118500 1.113052 5.628776 2.750928 2.842692 4.069167 4.194081 5.097357 5.158292 2.542998 4.323828 3.868882 1.803227 0.000000 4.292546 2.704268 3.197458 2.784713 2.172355 1.106723 3.339775 2.187547 5.307834 5.642609 6.385700 6.937904 7.546697 7.797159 3.818545 2.560631 3.089201 2.854371 4.134756 0.000000 3.310966 3.587219 4.443468 2.932932 2.190907 1.108484 2.870607 2.172701 4.082745 4.511119 4.998669 5.686733 6.075097 6.380797 3.887787 3.093646 2.501131 2.234298 3.884012 1.778543 0.000000 3.869765 1.034523 2.061661 2.103051 3.413234 3.993028 2.536115 5.412552 4.876815 5.030763 6.141121 6.388043 7.284979 7.400847 2.551520 3.692980 4.236494 2.940243 2.256342 3.552646 4.295533 0.000000 5.609968 4.528327 4.394252 4.228711 2.823666 2.196660 5.163022 1.106654 6.729081 7.434968 7.432742 8.673002 8.666968 9.235691 4.872453 2.536366 3.249170 4.932599 6.131186 2.545530 3.100303 5.546073 0.000000 5.666737 5.139534 5.407941 4.802274 3.527664 2.205139 5.248440 1.105934 6.500872 6.985734 7.222133 8.076512 8.276986 8.672470 5.662314 3.762543 3.855639 4.676048 6.245568 2.546671 2.515591 6.046375 1.788703 0.000000 4.876807 5.091810 5.356027 4.307279 2.817517 2.199324 4.855544 1.106809 5.792095 6.603873 6.258612 7.696617 7.401192 8.060563 4.899902 3.052813 2.667129 4.592931 5.947749 3.112504 2.543615 6.035196 1.785583 1.787551 0.000000 5.232247 2.109966 1.026497 2.947143 3.623798 4.547815 4.246204 5.509024 6.520627 7.051155 7.544582 8.446642 8.855304 9.264497 2.871204 3.144676 4.448495 4.796116 4.307632 4.189894 5.318841 2.433862 5.171578 6.323724 6.104394 0.000000 5.627662 2.057662 1.019083 3.246151 3.536827 3.854011 4.427691 4.709210 6.863328 7.223077 8.010404 8.623108 9.283453 9.564814 3.722468 3.104327 4.590033 4.574928 4.652962 3.158243 4.693601 2.639448 4.336988 5.301049 5.548852 1.736222 0.000000 2.786172 4.638894 6.052867 4.117040 4.981688 5.027853 2.588518 6.416851 2.193248 1.093897 3.456840 2.174653 3.925386 3.444106 4.621677 5.998516 5.074722 2.350770 2.351371 5.152116 4.281524 4.358110 7.216539 6.752711 6.612969 6.566503 6.595627 0.000000 2.560989 6.173374 7.167901 4.768142 4.937360 5.645403 4.027560 6.453296 2.167079 3.440335 1.094495 3.918145 2.190166 3.455148 4.563150 5.784623 4.121064 4.511646 4.498985 6.472349 5.118384 6.362087 7.173431 7.147466 5.953374 7.430972 8.004326 4.349348 0.000000 4.659035 7.123265 8.533492 6.498078 7.230343 7.194389 4.961348 8.417869 3.433761 2.170972 3.919968 1.096086 3.437185 2.177403 6.873990 8.294166 7.104268 4.722599 4.716227 7.430273 6.279513 6.799446 9.337440 8.632719 8.441666 9.008500 9.083562 2.489228 5.014163 0.000000 4.550842 8.229029 9.382647 6.953590 7.225315 7.661257 5.863895 8.468265 3.434835 3.927399 2.167695 3.436533 1.095839 2.183017 6.860902 8.167460 6.483780 6.112256 6.098390 8.421526 6.897483 8.250844 9.328310 8.965269 7.958233 9.682669 10.177354 5.021223 2.519781 4.346616 0.000000 5.328215 8.610993 9.944811 7.630579 8.142991 8.293169 6.219121 9.299693 3.927493 3.450711 3.445937 2.180637 2.185658 1.094997 7.773608 9.195019 7.677596 6.198043 6.186172 8.815100 7.369500 8.429244 10.250246 9.604613 9.023336 10.338038 10.627407 4.345965 4.363399 2.513037 2.519632 0.000000 C11H18N2O 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 0 176.13049999999993 AuxInfo=1/0/N:8,6,14,12,13,5,10,11,7,4,9,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s1s4;s6;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s7;s7;s6;s6;s2;s8;s8;s8;s3;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2334777 0.2840876 0.2575272 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= 7260 NPrTT= 36394 LenC2= 6592 LenP2D= 21655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.81D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.546492307966 -613.627779355948 -0.081287047982 -613.806846868955 -0.179067513008 -613.807092319507 -0.000245450552 -613.820050508373 -0.012958188866 -613.820686143328 -0.000635634955 -613.820701037168 -0.000014893841 -613.820708256984 -0.000007219816 -613.820850541601 -0.000142284617 -613.820850652015 -0.000000110414 -613.820850711875 -0.000000059860 -613.820850783184 -0.000000071308 -613.820850789229 -0.000000006045 -613.820850789371 -0.000000000142 -613.820850789377 -0.000000000006 -613.820850789392 -0.000000000016 -613.820850789 16 6.106471837972e+02 -3.168791205455e+03 1.074528796422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095583. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 2.56D+02 9.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 7.04D+01 1.94D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 2.51D-01 7.99D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 4.52D-05 6.91D-04. 48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 7.29D-09 8.61D-06. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 3.38D-13 7.25D-08. 2 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.68D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.150 10.669 107.664 5.120 -14.374 116.529 288.913 23.521 165.539 15.508 -44.919 223.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1520.500S 2017-05-16T10:58:16.000+02:00 -18.78716 -14.00958 -13.99743 -9.96056 -9.94930 -9.92471 -9.90565 -9.90426 -9.90307 -9.89902 -9.89773 -9.87377 -9.87175 -9.86913 -0.96412 -0.87635 -0.77028 -0.73748 -0.68480 -0.67703 -0.67156 -0.63380 -0.60726 -0.55093 -0.53640 -0.52989 -0.49002 -0.47985 -0.46531 -0.44715 -0.43560 -0.42548 -0.41132 -0.40347 -0.38850 -0.37670 -0.37214 -0.35721 -0.35601 -0.32948 -0.32291 -0.31715 -0.31105 -0.30442 -0.28440 -0.27792 -0.27007 -0.26593 -0.26231 -0.22364 -0.19073 -0.18728 -0.17912 -0.03495 -0.02238 0.04222 0.06149 0.07839 0.09372 0.10473 0.10697 0.11802 0.12739 0.13093 0.13627 0.14405 0.14962 0.15597 0.15813 0.16304 0.16450 0.17699 0.17886 0.18392 0.18489 0.19308 0.20040 0.20512 0.22156 0.22595 0.23265 0.24422 0.24834 0.25899 0.26600 0.27895 0.28166 0.28815 0.30682 0.31308 0.32646 0.32831 0.33744 0.34442 0.35410 0.36080 0.36715 0.37111 0.38532 0.39457 0.39811 0.40395 0.40991 0.41440 0.42560 0.43918 0.44303 0.46106 0.46329 0.47847 0.48054 0.48776 0.49091 0.49937 0.52150 0.54282 0.56670 0.59616 0.60524 0.61262 0.62906 0.64094 0.65275 0.66087 0.68257 0.71696 0.74901 0.77509 0.84478 0.87006 0.88446 0.90712 0.91136 0.91821 0.93238 0.94238 0.94624 0.96657 0.98878 1.00411 1.01045 1.04238 1.05029 1.06020 1.08167 1.08847 1.12520 1.13583 1.14101 1.17102 1.17935 1.20898 1.24287 1.26429 1.28545 1.30173 1.32768 1.35984 1.42621 1.48567 1.53578 1.81768 22.28526 22.49501 22.53321 22.55693 22.57535 22.63327 22.64458 22.66821 22.67764 22.69634 22.77353 31.41546 31.49248 41.57225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N 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 -0.273628 -0.343885 -0.590583 -0.062368 -0.325678 -0.384440 -0.383782 -0.700481 0.378358 -0.348333 -0.386448 -0.224930 -0.197905 -0.258252 0.208863 0.219104 0.208538 0.239259 0.190304 0.220907 0.198947 0.242643 0.208542 0.211334 0.209438 0.268870 0.300710 0.250989 0.249002 0.221996 0.226115 0.226794 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 O N N C C C C C C C C C C C -0.273628 -0.101242 -0.021003 0.146496 0.101964 0.035414 0.045780 -0.071167 0.378358 -0.097344 -0.137446 -0.002933 0.028210 -0.031458 0.00000 -3.64971616e-01 -9.44515344e-01 2.00517812e-01 1.84150181e+02 1.06691931e+01 1.07664477e+02 5.11986436e+00 -1.43744610e+01 1.16528905e+02 -3.3366 -0.0009 -0.0008 -0.0006 4.2498 15.7291 22.3815 34.3765 53.4847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2397 33.8432 53.4333 60.9764 80.8364 99.3133 158.4771 205.8111 228.0444 231.9434 235.1520 250.5443 316.2666 333.7246 345.9214 386.8892 412.0425 458.3453 503.5612 523.0306 586.6668 610.4488 613.4289 692.1404 715.0655 748.6739 758.4507 793.8417 822.9595 829.2860 868.3412 888.6385 921.0790 960.4287 973.6684 981.0293 983.2874 994.8191 1022.6129 1025.7566 1054.8513 1082.2681 1101.0682 1134.1156 1158.4554 1166.3278 1169.7236 1178.5971 1204.8966 1219.0811 1222.1443 1249.0448 1291.6600 1292.7845 1311.8113 1313.4208 1338.3056 1370.2352 1379.1922 1387.4690 1395.1504 1443.4403 1447.2485 1471.2427 1475.1068 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