Gaussian 09 GINC-KIMIK2031 CBGUSER 000030613 EM64L-G09RevD.01 1-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 190.13389999999993 0 1 AuxInfo=1/0/N:13,10,15,14,12,11,7,5,6,4,9,8,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:32OONCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s1;s2s8;s7;s8;s9;s10;s11;s12s14;s4;s5;s5;s6;s6;s3;s7;s7;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32381.inp" -scrdir="/scratch/" chk=000030613.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 000030613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 4 8 6 9 5 7 21 5 6 16 17 18 19 20 10 22 23 9 11 12 13 24 25 14 26 15 27 28 29 30 15 31 32 1.4343 1.37 1.4312 1.3699 1.4475 1.4599 1.0195 1.5217 1.523 1.0995 1.0979 1.0977 1.0943 1.0979 1.5266 1.0969 1.0968 1.3966 1.3951 1.3951 1.521 1.0968 1.0968 1.3951 1.0866 1.3951 1.0866 1.0947 1.0946 1.0945 1.3952 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 5 5 7 1 1 1 5 5 6 3 3 3 4 4 17 2 2 2 4 4 19 3 3 3 10 10 22 1 1 9 2 2 8 7 7 7 13 13 24 8 8 14 9 9 15 10 10 10 28 28 29 11 11 15 12 12 14 1 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 7 21 21 5 6 16 6 16 16 4 17 18 17 18 18 4 19 20 19 20 20 10 22 23 22 23 23 9 11 11 8 12 12 13 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 15 31 31 14 32 32 112.1129 111.9501 111.3101 110.1042 109.7465 107.7218 109.7144 107.5568 111.3401 109.9119 110.4815 110.3105 110.9213 110.8846 109.3513 109.0021 106.2692 110.2134 106.5106 108.3156 111.8608 111.8352 107.8908 110.3128 110.1782 109.9011 109.4735 109.0606 107.8684 122.8194 117.1104 120.0683 122.8219 117.1269 120.0496 111.3516 110.0653 110.1256 109.0003 109.0144 107.1801 119.8179 120.553 119.6256 119.8348 120.5461 119.6156 111.0052 111.0181 110.2462 108.3227 108.0734 108.0686 120.104 119.9513 119.9441 120.0959 119.9595 119.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 8 4 4 9 9 9 6 6 7 7 7 21 21 21 5 5 5 21 21 21 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 3 3 3 22 22 22 23 23 23 1 1 11 11 1 1 9 9 2 2 8 8 7 7 7 24 24 24 25 25 25 8 8 26 26 9 9 27 27 11 11 31 31 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 8 8 6 6 6 9 9 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 16 9 11 4 19 20 8 12 4 17 18 4 17 18 10 22 23 10 22 23 3 17 18 3 17 18 3 17 18 2 19 20 2 19 20 2 19 20 13 24 25 13 24 25 13 24 25 2 12 2 12 14 26 14 26 15 27 15 27 28 29 30 28 29 30 28 29 30 15 31 15 31 14 32 14 32 12 32 12 32 -167.7154 -46.3612 73.8525 15.8428 -164.6624 -46.4896 -168.0228 76.1517 15.6794 -164.7866 -179.5239 -58.2079 59.624 58.5403 179.8563 -62.3118 178.5834 -60.4354 58.2955 -59.2736 61.7076 -179.5615 -178.5952 59.1595 -56.6245 61.0698 -61.1754 -176.9595 -61.6866 176.0682 60.2842 64.1901 -177.5137 -56.3595 -176.6565 -58.3604 62.7938 -54.2279 64.0682 -174.7776 -179.1296 -58.136 59.8181 59.4695 -179.5368 -61.5827 -58.3377 62.6559 -179.39 1.1276 -178.3932 -178.3528 2.1264 179.0244 -0.2973 -1.4662 179.2121 178.9914 -0.3214 -1.461 179.2261 -60.2407 60.3084 -179.965 178.1443 -61.3065 58.4201 61.4593 -177.9915 -58.2649 0.1482 -179.591 179.4762 -0.2629 0.1434 -179.5927 179.4627 -0.2734 0.5136 -179.7503 -179.7472 -0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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= 7750 NPrTT= 39147 LenC2= 6798 LenP2D= 22416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00322 0.00484 0.00491 0.00837 0.01038 0.01749 0.02062 0.02128 0.02138 0.02153 0.02153 0.02154 0.02154 0.02155 0.02159 0.02478 0.03620 0.04348 0.04363 0.04585 0.04799 0.04907 0.05245 0.05569 0.05588 0.05592 0.05778 0.06055 0.08178 0.08362 0.09026 0.09213 0.11290 0.11603 0.11819 0.12206 0.12524 0.12741 0.15767 0.15927 0.15998 0.15999 0.16000 0.16013 0.16048 0.16065 0.19067 0.20840 0.21807 0.21946 0.21999 0.22350 0.22708 0.24484 0.24970 0.25038 0.28956 0.29788 0.30519 0.30883 0.33518 0.33786 0.33907 0.33941 0.34022 0.34037 0.34048 0.34186 0.34253 0.34293 0.34313 0.34340 0.34844 0.35209 0.35255 0.35257 0.35346 0.37390 0.39417 0.39996 0.41195 0.42303 0.44420 0.45063 0.46442 0.46626 0.48170 0.49161 0.49244 RFO step: Lambda=-3.37321839D-08. 1 2 3 0.00247230 0.00000275 0.00000000 0.00000109 0.00000019 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.80822 2.67478 2.79687 2.67248 2.79352 2.79970 1.94797 2.89928 2.89641 2.09983 2.09188 2.10859 2.07767 2.09476 2.91231 2.11601 2.09441 2.69019 2.66421 2.66423 2.91714 2.09084 2.09806 2.66768 2.06873 2.66748 2.06857 2.09057 2.09045 2.08771 2.67702 2.06915 2.06909 1.98288 1.96995 2.00510 1.94386 1.93391 1.85459 1.91028 1.88422 1.97743 1.93290 1.90182 1.91957 1.89205 1.99558 1.90398 1.88767 1.86271 1.92518 1.85565 1.90684 1.93267 1.91942 1.92307 1.93827 1.96630 1.88354 1.90428 1.90866 1.86047 2.13252 2.05710 2.09357 2.13001 2.05995 2.09322 1.96176 1.89598 1.90615 1.92691 1.90954 1.86064 2.09390 2.06726 2.12198 2.09423 2.06600 2.12291 1.94110 1.93841 1.94007 1.88009 1.88145 1.88003 2.09565 2.08802 2.09949 2.09547 2.08849 2.09920 -2.92482 -0.78366 1.28414 0.24573 -2.89166 -0.82725 -2.92357 1.28462 0.28022 -2.86341 -2.93435 -0.85400 1.22134 1.13203 -3.07081 -0.99547 3.14002 -1.00095 1.04819 -0.92130 1.22091 -3.01313 -2.99539 1.21476 -0.80494 1.18962 -0.88342 -2.90312 -0.95343 -3.02647 1.23702 1.09706 -3.13683 -1.00728 -3.11992 -1.07063 1.05892 -0.95976 1.08953 -3.06411 3.13843 -1.00719 1.01577 0.96080 3.09837 -1.16186 -1.06795 1.06961 3.09257 0.02846 -3.11106 -3.11743 0.02624 3.12231 -0.01014 -0.01517 3.13556 3.12847 -0.00314 -0.01512 3.13645 -1.04775 1.04595 3.13890 3.11544 -1.07404 1.01890 1.07299 -3.11650 -1.02356 -0.00690 -3.14105 3.12526 -0.00889 -0.00695 -3.14041 3.12433 -0.00914 0.01806 -3.13171 -3.13103 0.00239 0.00001 0.00004 -0.00001 0.00003 0.00004 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00023 0.00000 -0.00014 0.00004 0.00004 0.00004 0.00002 0.00003 0.00021 0.00004 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00002 0.00002 0.00009 -0.00008 -0.00009 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00003 0.00003 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00023 0.00013 0.00012 -0.00004 0.00004 -0.00022 0.00009 0.00009 -0.00002 0.00014 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0.00008 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00012 0.00004 0.00002 0.00002 0.00007 0.00005 0.00002 0.00003 -0.00004 -0.00006 -0.00001 -0.00005 0.00005 -0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00011 0.00002 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00006 -0.00006 0.00000 0.00006 -0.00004 -0.00003 -0.00002 0.00010 -0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00009 -0.00012 0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 0.00006 0.00001 0.00003 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00005 0.00002 0.00009 0.00007 0.00008 0.00005 0.00010 -0.00001 -0.00001 0.00043 0.00041 0.00046 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0.00000 -0.00006 0.00009 0.00000 -0.00005 0.00002 -0.00013 0.00010 -0.00003 0.00004 0.00007 -0.00004 -0.00008 0.00004 0.00004 -0.00004 0.00001 0.00003 0.00009 -0.00023 0.00000 0.00007 0.00008 -0.00001 -0.00007 -0.00002 0.00009 -0.00006 -0.00004 0.00010 0.00007 -0.00004 0.00001 -0.00003 -0.00003 0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00055 0.00034 0.00042 -0.00011 -0.00010 0.00013 0.00016 0.00013 0.00017 0.00015 0.00165 0.00141 0.00161 0.00149 0.00126 0.00146 -0.00143 -0.00140 -0.00141 -0.00130 -0.00128 -0.00129 -0.00111 -0.00105 -0.00105 -0.00105 -0.00099 -0.00098 -0.00101 -0.00095 -0.00095 -0.00044 -0.00051 -0.00052 -0.00071 -0.00077 -0.00079 -0.00063 -0.00069 -0.00071 0.00118 0.00116 0.00102 0.00111 0.00109 0.00095 0.00110 0.00108 0.00094 -0.00013 -0.00011 -0.00014 -0.00013 0.00004 0.00007 0.00005 0.00009 0.00010 0.00009 0.00009 0.00007 0.00046 0.00043 0.00045 0.00065 0.00062 0.00064 0.00058 0.00055 0.00057 0.00007 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00004 -0.00002 -0.00011 -0.00005 -0.00006 0.00000 2.80811 2.67482 2.79675 2.67255 2.79363 2.79979 1.94801 2.89934 2.89658 2.09981 2.09187 2.10853 2.07767 2.09476 2.91230 2.11600 2.09442 2.69021 2.66414 2.66417 2.91709 2.09085 2.09807 2.66775 2.06872 2.66753 2.06857 2.09060 2.09045 2.08771 2.67694 2.06915 2.06910 1.98308 1.97013 2.00522 1.94384 1.93396 1.85438 1.91041 1.88434 1.97730 1.93306 1.90177 1.91962 1.89210 1.99562 1.90375 1.88765 1.86282 1.92518 1.85559 1.90693 1.93266 1.91936 1.92309 1.93814 1.96641 1.88351 1.90432 1.90872 1.86043 2.13244 2.05713 2.09360 2.12996 2.05997 2.09325 1.96184 1.89575 1.90616 1.92697 1.90962 1.86063 2.09384 2.06724 2.12207 2.09417 2.06596 2.12301 1.94117 1.93837 1.94008 1.88005 1.88142 1.88006 2.09569 2.08797 2.09950 2.09549 2.08845 2.09921 -2.92427 -0.78332 1.28456 0.24561 -2.89175 -0.82712 -2.92341 1.28475 0.28039 -2.86326 -2.93270 -0.85259 1.22295 1.13352 -3.06955 -0.99401 3.13859 -1.00235 1.04678 -0.92261 1.21963 -3.01442 -2.99650 1.21371 -0.80599 1.18857 -0.88441 -2.90410 -0.95445 -3.02742 1.23607 1.09662 -3.13734 -1.00781 -3.12062 -1.07140 1.05814 -0.96039 1.08883 -3.06482 3.13961 -1.00603 1.01678 0.96191 3.09945 -1.16092 -1.06685 1.07069 3.09351 0.02833 -3.11117 -3.11757 0.02611 3.12235 -0.01007 -0.01512 3.13565 3.12857 -0.00306 -0.01504 3.13653 -1.04729 1.04638 3.13934 3.11609 -1.07342 1.01954 1.07356 -3.11595 -1.02299 -0.00684 -3.14104 3.12529 -0.00891 -0.00691 -3.14044 3.12438 -0.00915 0.01795 -3.13176 -3.13108 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.008878 0.002473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 4 8 6 9 5 7 21 5 6 16 17 18 19 20 10 22 23 9 11 12 13 24 25 14 26 15 27 28 29 30 15 31 32 1.486 1.4154 1.48 1.4142 1.4783 1.4815 1.0308 1.5342 1.5327 1.1112 1.107 1.1158 1.0995 1.1085 1.5411 1.1197 1.1083 1.4236 1.4098 1.4098 1.5437 1.1064 1.1102 1.4117 1.0947 1.4116 1.0946 1.1063 1.1062 1.1048 1.4166 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 6 5 5 7 1 1 1 5 5 6 3 3 3 4 4 17 2 2 2 4 4 19 3 3 3 10 10 22 1 1 9 2 2 8 7 7 7 13 13 24 8 8 14 9 9 15 10 10 10 28 28 29 11 11 15 12 12 14 1 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 7 21 21 5 6 16 6 16 16 4 17 18 17 18 18 4 19 20 19 20 20 10 22 23 22 23 23 9 11 11 8 12 12 13 24 25 24 25 25 14 26 26 15 27 27 28 29 30 29 30 30 15 31 31 14 32 32 113.6108 112.87 114.8839 111.3748 110.8051 106.2602 109.4512 107.9578 113.2983 110.747 108.9661 109.9835 108.4066 114.3384 109.0902 108.1555 106.7252 110.3046 106.3208 109.2539 110.7336 109.9746 110.184 111.0548 112.6609 107.919 109.1073 109.3581 106.597 122.1842 117.8629 119.9525 122.0405 118.0267 119.9327 112.4003 108.6316 109.2145 110.4038 109.4087 106.607 119.9719 118.4455 121.5805 119.9906 118.373 121.6338 111.2168 111.0625 111.1576 107.721 107.7993 107.718 120.0719 119.6347 120.292 120.0614 119.6615 120.2755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 8 4 4 9 9 9 6 6 7 7 7 21 21 21 5 5 5 21 21 21 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 3 3 3 22 22 22 23 23 23 1 1 11 11 1 1 9 9 2 2 8 8 7 7 7 24 24 24 25 25 25 8 8 26 26 9 9 27 27 11 11 31 1 1 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 8 8 6 6 6 9 9 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 6 16 9 11 4 19 20 8 12 4 17 18 4 17 18 10 22 23 10 22 23 3 17 18 3 17 18 3 17 18 2 19 20 2 19 20 2 19 20 13 24 25 13 24 25 13 24 25 2 12 2 12 14 26 14 26 15 27 15 27 28 29 30 28 29 30 28 29 30 15 31 15 31 14 32 14 32 12 32 12 -167.58 -44.9004 73.5758 14.0792 -165.6797 -47.3979 -167.5085 73.6033 16.0555 -164.0615 -168.1261 -48.9308 69.9775 64.8604 -175.9443 -57.0361 179.9098 -57.3505 60.0571 -52.7868 69.9529 -172.6395 -171.623 69.6006 -46.1195 68.16 -50.6164 -166.3365 -54.6276 -173.4041 70.8759 62.857 -179.7273 -57.7131 -178.758 -61.3424 60.6719 -54.9904 62.4253 -175.5605 179.8189 -57.7077 58.1991 55.0499 177.5233 -66.5699 -61.1891 61.2843 177.1911 1.6305 -178.2503 -178.6156 1.5036 178.8953 -0.5812 -0.8691 179.6544 179.248 -0.1801 -0.8664 179.7054 -60.0315 59.9286 179.8455 178.5017 -61.5382 58.3786 61.4775 -178.5624 -58.6455 -0.3955 -179.969 179.0641 -0.5093 -0.3979 -179.9325 179.0111 -0.5234 1.0348 -179.4336 -179.3946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,10,15,14,12,11,7,5,6,4,9,8,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:32OONCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s1;s2s8;s7;s8;s9;s10;s11;s12s14;s4;s5;s5;s6;s6;s3;s7;s7;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881749 0.000000 3.670475 4.222307 0.000000 1.434295 2.423645 2.437140 0.000000 2.387749 3.771523 1.447468 1.521659 0.000000 2.418786 1.431174 2.939342 1.523009 2.514298 0.000000 4.788170 5.626860 1.459891 3.748191 2.400488 4.278306 0.000000 1.370035 2.429217 4.751132 2.326715 3.623632 2.687961 5.994536 0.000000 2.429298 1.369910 4.967248 2.693479 4.154452 2.321774 6.337484 1.396581 0.000000 6.093828 6.424518 2.451314 4.886687 3.749323 5.160417 1.526552 7.198688 7.335847 0.000000 2.359134 3.690107 5.990158 3.601593 4.746805 4.071512 7.147084 1.395149 2.418540 8.432159 0.000000 3.689987 2.359170 6.328010 4.076852 5.548569 3.597366 7.715529 2.418246 1.395072 8.662721 2.794535 0.000000 7.304275 7.866617 3.801711 6.214619 4.916739 6.549683 2.516861 8.491248 8.730986 1.521008 9.663070 10.080572 0.000000 3.642165 4.157494 7.158607 4.725521 6.003707 4.908860 8.392392 2.414197 2.788753 9.608495 1.395089 2.417628 10.897162 0.000000 4.157495 3.642238 7.301992 4.914138 6.337607 4.720834 8.639976 2.788627 2.414318 9.710095 2.417746 1.395067 11.084313 1.395222 0.000000 2.053637 2.649146 2.707989 1.099470 2.159597 2.168001 4.065857 2.678778 2.915610 5.039000 3.858287 4.172011 6.424984 4.879964 5.005642 0.000000 2.623053 4.090489 2.106027 2.151244 1.097857 2.760513 2.654980 3.831755 4.413452 4.062910 4.872866 5.781927 5.051579 6.136203 6.519197 3.063532 0.000000 2.597307 4.563685 2.105470 2.146667 1.097719 3.457046 2.665464 3.933231 4.720298 4.084611 4.837703 6.080847 5.082648 6.172575 6.698589 2.482050 1.756564 0.000000 3.379907 2.033731 2.619568 2.181365 2.775157 1.094347 3.931398 3.732827 3.225710 4.521699 5.125854 4.385018 5.961532 5.922093 5.617462 2.556881 3.121494 3.790261 0.000000 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1.416616 0.000000 2.112175 2.674537 2.694104 1.111180 2.190073 2.165871 4.145855 2.786188 3.004942 5.059371 3.991373 4.284532 6.515938 5.028595 5.144787 0.000000 2.726939 4.121899 2.108097 2.165681 1.106974 2.733078 2.657650 3.956359 4.510089 4.103458 5.031919 5.891702 5.118337 6.297683 6.662098 3.094737 0.000000 2.518593 4.623878 2.188584 2.160043 1.115819 3.492475 2.909579 3.918335 4.759981 4.303222 4.807069 6.132324 5.381330 6.170328 6.731775 2.580726 1.783639 0.000000 3.426852 2.076989 2.782160 2.179722 2.836874 1.099456 3.983386 3.816412 3.311372 4.629689 5.224515 4.488684 6.031794 6.037370 5.733947 2.524624 3.076270 3.881310 0.000000 2.698013 2.121627 3.509885 2.176871 2.823867 1.108499 4.525055 3.009159 2.785711 5.570264 4.283505 3.983684 6.792473 5.138036 5.019243 3.088216 2.539955 3.750217 1.810690 0.000000 4.015535 4.603460 1.030822 2.735084 2.087733 3.506239 2.083853 5.099973 5.331991 2.662177 6.300568 6.664176 4.115459 7.464090 7.618197 2.526634 2.981863 2.499360 3.164028 4.174010 0.000000 5.121137 6.440546 2.174185 4.253259 2.792311 5.060325 1.119742 6.473134 7.022755 2.181436 7.505821 8.430417 2.766933 8.837611 9.244964 4.546457 2.987341 2.764653 4.870286 5.228592 2.551049 0.000000 5.033795 5.798712 2.105637 4.053472 2.733964 4.330478 1.108312 6.247134 6.565091 2.176185 7.410051 7.942284 2.815268 8.651944 8.886395 4.627594 2.429207 3.284182 4.025652 4.245425 2.974306 1.786377 0.000000 6.333847 6.201098 2.711404 4.968584 4.105450 4.970485 2.165360 7.352315 7.297042 1.106425 8.673657 8.579197 2.190444 9.776537 9.734385 5.095075 4.304128 4.793320 4.164722 5.274034 2.946145 3.089988 2.501146 0.000000 6.370281 6.746158 2.725930 5.088822 4.120417 5.568184 2.175764 7.503625 7.658654 1.110246 8.718742 8.976774 2.180517 9.898612 10.011454 4.963677 4.633143 4.439987 4.927841 6.057436 2.455510 2.550144 3.090793 1.777355 0.000000 2.608850 4.636370 6.275815 4.057048 4.902110 4.787066 7.367882 2.157861 3.435530 8.725987 1.094722 3.925602 9.923261 2.193145 3.452689 4.366194 5.071311 4.639730 5.839471 4.839344 6.465328 7.382972 7.459192 8.925540 8.833675 0.000000 4.638160 2.610182 6.959912 4.805795 6.285657 4.043868 8.334665 3.434775 2.157004 9.162456 3.925491 1.094638 10.604006 3.452769 2.193536 4.837314 6.505943 6.872687 4.627185 4.355597 7.084528 8.979103 8.371276 8.761584 9.282260 5.019713 0.000000 7.630912 8.522017 4.201862 6.601870 5.235216 7.144468 2.834318 8.935581 9.318876 2.200655 10.038431 10.707945 1.106282 11.340396 11.642378 6.782734 5.333752 5.330652 6.660843 7.303891 4.373482 2.577687 3.196285 3.115290 2.545322 9.955790 11.123592 0.000000 7.611267 8.106356 4.200595 6.519769 5.232701 6.697306 2.831123 8.819796 9.034203 2.198656 10.010796 10.387206 1.106218 11.245568 11.416048 6.890603 5.057853 5.638655 6.124864 6.675333 4.676089 3.118561 2.631268 2.556468 3.108123 10.049124 10.702609 1.786778 0.000000 8.374921 8.669464 4.684550 7.138837 5.982491 7.377020 3.525222 9.550487 9.677156 2.198763 10.784374 11.005188 1.104769 11.990686 12.090165 7.243366 6.108461 6.345577 6.659971 7.596666 4.792668 3.788858 3.822604 2.537107 2.525418 10.867983 11.253207 1.786500 1.785523 0.000000 4.591084 5.334412 8.264469 5.831749 7.007354 6.087893 9.499498 3.432767 3.920860 10.755319 2.172636 3.443459 12.056890 1.094945 2.184146 5.990670 7.169853 6.951505 7.114016 6.155282 8.401175 9.670818 9.561146 10.782470 10.840338 2.526482 4.363655 12.208643 12.169194 12.941047 0.000000 5.335333 4.592239 8.533812 6.109489 7.541948 5.813514 9.893029 3.920766 3.433011 10.935000 3.443517 2.172804 12.344752 2.183946 1.094917 6.163266 7.734140 7.823874 6.652457 5.978955 8.643507 10.326330 9.936762 10.714417 11.022940 4.363196 2.527631 12.704409 12.448737 13.104725 2.520926 0.000000 2.2478024 0.2043270 0.1903829 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= 177 178 178 178 178 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 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= 7750 NPrTT= 39147 LenC2= 6757 LenP2D= 22155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.95D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.476935721179 -671.556170712564 -0.079234991385 -671.722673029494 -0.166502316930 -671.736567843956 -0.013894814462 -671.751820301476 -0.015252457520 -671.752494933820 -0.000674632343 -671.752514573483 -0.000019639664 -671.752521289216 -0.000006715733 -671.752534627150 -0.000013337934 -671.752534753537 -0.000000126387 -671.752534814387 -0.000000060850 -671.752534895282 -0.000000080895 -671.752534903448 -0.000000008166 -671.752534903620 -0.000000000172 -671.752534903627 -0.000000000007 -671.752534903634 -0.000000000007 -671.752534904 16 6.695253836806e+02 -3.514688759135e+03 1.199022924093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.95280313e-01 -2.86447972e-01 -2.28945283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012767835 -0.023718689 0.006188842 -0.001456439 0.025825431 -0.006933646 -0.001828121 0.010117322 0.008774815 -0.021331016 0.006235541 0.003154889 0.011719928 -0.005908239 -0.001006760 -0.018549402 0.007060027 0.003011527 -0.006383569 0.012684699 -0.003159656 0.018089315 -0.011950273 0.002698109 0.019104339 0.007253188 -0.003501410 -0.001999876 -0.001343427 0.003043097 0.006464501 -0.007722147 -0.000296660 0.009205155 0.005267284 -0.000503941 -0.005431160 0.000827312 -0.001384859 0.007236650 -0.009713317 0.000817933 0.009540247 0.007058050 -0.001451350 -0.000359980 0.005798788 -0.007748324 -0.000928029 0.001826509 0.005788682 0.003599598 -0.013706333 -0.003880218 -0.004405869 -0.000281823 -0.002060215 -0.002329190 -0.006411395 0.007078367 -0.000275814 0.004958758 -0.009586444 -0.005900954 -0.014081278 -0.003217391 0.001974565 -0.001183840 0.006250164 0.004556315 0.004798009 0.001984582 0.001955023 0.002084198 -0.007816688 -0.005027512 -0.004500445 0.000180863 -0.003556428 0.005741435 0.000194523 -0.002741827 -0.006689765 -0.002541714 -0.001287401 -0.001695640 0.006981228 -0.006596921 0.002943173 -0.000775147 0.004291736 -0.004401635 0.000231681 0.005419976 0.002828522 -0.000514881 0.025825431 0.007729131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.766930968081 -671.767036331245 -0.000105363164 -671.767034813294 0.000001517951 -671.767037032326 -0.000002219032 -671.767163563884 -0.000126531558 -671.767163688440 -0.000000124556 -671.767163748725 -0.000000060285 -671.767163826465 -0.000000077740 -671.767163833570 -0.000000007105 -671.767163833593 -0.000000000024 -671.767163833620 -0.000000000027 -671.767163834 11 6.684092900505e+02 -3.475976450601e+03 1.180459879046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -18.791328 -18.789405 -13.990553 -9.966530 -9.958902 -9.957924 -9.953033 -9.931979 -9.923540 -9.901182 -9.900564 -9.899420 -9.899116 -9.897942 -9.888361 -0.983356 -0.949462 -0.832543 -0.773538 -0.722190 -0.696160 -0.678302 -0.650760 -0.626291 -0.595599 -0.563415 -0.548986 -0.534278 -0.511806 -0.488057 -0.461112 -0.446179 -0.437205 -0.413738 -0.411327 -0.398457 -0.391200 -0.388240 -0.378880 -0.372976 -0.364589 -0.349272 -0.339922 -0.333728 -0.323237 -0.320472 -0.317857 -0.311204 -0.296731 -0.290959 -0.282466 -0.270332 -0.256479 -0.203835 -0.181478 -0.178981 -0.030122 -0.019002 0.021235 0.064621 0.075176 0.083265 0.092934 0.096830 0.108089 0.115202 0.119351 0.125649 0.139132 0.142691 0.144697 0.150364 0.153697 0.158730 0.163690 0.164473 0.170884 0.171663 0.177703 0.185506 0.197101 0.209049 0.211334 0.225900 0.229623 0.234955 0.239271 0.255090 0.257908 0.261980 0.274609 0.280331 0.281141 0.289092 0.301473 0.303552 0.314873 0.322960 0.329397 0.337761 0.339461 0.346077 0.361286 0.363300 0.370706 0.376056 0.384784 0.395281 0.403901 0.409827 0.415526 0.418690 0.426250 0.440158 0.451753 0.461910 0.471833 0.476630 0.480905 0.498597 0.529330 0.539134 0.579744 0.614014 0.619847 0.631116 0.634159 0.670233 0.689269 0.703112 0.736882 0.796835 0.831171 0.845299 0.855745 0.871058 0.892142 0.898706 0.922499 0.925142 0.942959 0.960989 0.965459 0.969855 1.000876 1.007901 1.028225 1.032200 1.037478 1.068672 1.076983 1.079894 1.094403 1.122523 1.132247 1.135115 1.148670 1.189982 1.192518 1.206768 1.220100 1.239536 1.309297 1.328813 1.358537 1.465654 1.562452 1.778652 1.799871 22.291660 22.476365 22.515376 22.536907 22.570929 22.588775 22.607647 22.629594 22.632658 22.650303 22.670737 22.775156 31.502760 41.559737 41.570428 29.116301 29.116463 22.049136 15.958214 15.955780 15.955438 15.957460 15.957667 15.959360 15.954585 15.954618 15.956206 15.956544 15.958402 15.957852 2.359996 2.669409 1.743903 1.556316 1.530038 1.525787 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13237 0.85931 0.94592 0.92230 0.96244 1.14432 1.31064 0.18498 0.36749 0.45919 1.13237 0.85931 0.94819 0.91047 0.97519 1.14504 1.29738 0.17729 0.36629 0.44993 1.15935 0.83102 0.83205 0.76716 0.90264 1.16321 0.97794 0.10365 0.41885 0.15054 1.17445 0.81397 0.74685 0.54769 0.79530 0.81367 0.93663 0.03259 0.03382 0.15385 1.17431 0.81420 0.73051 0.64978 0.81570 0.88702 0.93614 0.04652 0.15522 0.22225 1.17439 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0.28036 0.51037 0.27929 0.51093 0.26782 0.51586 0.25716 0.51586 0.25680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288961 -0.261456 -0.306415 -0.048819 -0.431645 -0.324218 -0.320670 0.232309 0.250003 -0.378000 -0.371041 -0.378503 -0.678153 -0.228152 -0.226015 0.228551 0.214244 0.224351 0.254394 0.211471 0.244128 0.177890 0.208257 0.219685 0.186875 0.247013 0.247851 0.209114 0.210340 0.221250 0.226982 0.227338 0.00000 -1.03034510e+00 -2.91281929e-01 -1.52282312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6189 -0.7404 -0.3871 2.7489 -78.8773 -92.2546 -90.1821 0.4092 1.2392 0.8029 8.2273 -5.1499 -3.0774 0.4092 1.2392 0.8029 63.1634 -4.0043 0.9825 26.4738 -2.6245 -7.2762 -4.2634 2.2637 -0.0724 0.4809 -6473.2850 -607.9397 -162.0906 -17.8225 9.3586 -22.8688 -9.8473 -1.2252 -15.4151 -1191.4466 -1221.8580 -141.9401 -0.5826 -1.9465 -0.7720 0 -671.7671638 9.697E-9 1.764E-5 6.1168016,-3.8288328,-2.2879688,0.3042342,0.9212864,0.5969061 C01 [X(C12H17N1O2)] -1.0303451 -0.2912819 -0.1522823 @ -0.000037072 -0.000020762 0.000005815 -0.000035877 0.000005154 0.000010675 -0.000016151 0.000047502 -0.000015562 0.000009034 0.000005917 -0.000030173 0.000019269 -0.000055826 0.000027825 -0.000002899 0.000024574 0.000020625 -0.000020085 -0.000002408 0.000012846 0.000063288 0.000006649 0.000002367 0.000037165 -0.000019492 -0.000005323 -0.000026462 -0.000013816 0.000006686 -0.000026925 -0.000011402 0.000001320 -0.000015260 0.000025439 0.000005523 0.000016617 0.000010860 -0.000006837 0.000016438 0.000052987 -0.000001022 -0.000001793 -0.000045638 0.000004772 0.000004840 0.000004252 0.000007491 0.000010571 0.000002818 -0.000001330 0.000003739 0.000019092 -0.000009458 0.000001109 0.000007914 -0.000003345 -0.000006476 -0.000000848 -0.000004583 0.000003803 -0.000015302 -0.000019682 -0.000001595 0.000000585 -0.000008132 0.000003560 -0.000018618 0.000003294 0.000015866 -0.000005686 0.000002956 0.000001386 0.000003367 -0.000004512 -0.000003083 0.000005944 -0.000002890 -0.000008574 0.000001719 0.000006512 -0.000003453 -0.000011163 -0.000000884 -0.000000068 -0.000005298 -0.000003722 -0.000002001 -0.000008660 -0.000005840 0.000000560 0.000002066 0.000000032 0.000000527 0.000008082 0.000004556 190.13389999999993 AuxInfo=1/0/N:13,10,15,14,12,11,7,5,6,4,9,8,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:32OONCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s1;s2s8;s7;s8;s9;s10;s11;s12s14;s4;s5;s5;s6;s6;s3;s7;s7;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030613 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,10,15,14,12,11,7,5,6,4,9,8,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:32OONCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s1;s2s8;s7;s8;s9;s10;s11;s12s14;s4;s5;s5;s6;s6;s3;s7;s7;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3641.inp" -scrdir="/scratch/" chk=000030613-Freq.chk nprocshared=8 mem=31GB #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 000030613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000200 0.000036 0.081987 0.028644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.283090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.3401423080 184 428 184 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 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 0 190.13389999999993 AuxInfo=1/0/N:13,10,15,14,12,11,7,5,6,4,9,8,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:32OONCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s1;s2s8;s7;s8;s9;s10;s11;s12s14;s4;s5;s5;s6;s6;s3;s7;s7;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.927976 0.000000 3.730469 4.387550 0.000000 1.486047 2.472675 2.467654 0.000000 2.416397 3.855190 1.478265 1.534233 0.000000 2.464653 1.480042 3.075077 1.532716 2.561883 0.000000 4.909869 5.740670 1.481538 3.817576 2.494661 4.339590 0.000000 1.415432 2.482492 4.883225 2.428313 3.707484 2.772399 6.159971 0.000000 2.485276 1.414217 5.141030 2.791041 4.259011 2.411943 6.500448 1.423589 0.000000 6.206167 6.567396 2.492106 4.945347 3.845151 5.266517 1.541130 7.363630 7.513774 0.000000 2.419990 3.760147 6.117167 3.717901 4.836285 4.170670 7.329706 1.409841 2.453244 8.605226 0.000000 3.762163 2.421037 6.521175 4.190988 5.667950 3.701996 7.892766 2.453007 1.409849 8.857464 2.831168 0.000000 7.470027 7.997065 3.870335 6.314134 5.056800 6.637499 2.563437 8.694498 8.919959 1.543683 9.889186 10.280484 0.000000 3.718968 4.239551 7.315891 4.857747 6.113459 5.025048 8.588530 2.443160 2.825932 9.800821 1.411677 2.450038 11.131863 0.000000 4.240523 3.719329 7.487681 5.045982 6.461013 4.838860 8.834620 2.825862 2.443305 9.911942 2.450262 1.411570 11.307724 1.416615 0.000000 2.112175 2.674536 2.694104 1.111179 2.190073 2.165870 4.145855 2.786188 3.004941 5.059371 3.991373 4.284531 6.515938 5.028594 5.144787 0.000000 2.726939 4.121898 2.108096 2.165681 1.106973 2.733078 2.657651 3.956358 4.510088 4.103458 5.031919 5.891701 5.118337 6.297683 6.662098 3.094737 0.000000 2.518594 4.623879 2.188584 2.160043 1.115819 3.492474 2.909579 3.918336 4.759981 4.303221 4.807070 6.132324 5.381329 6.170329 6.731775 2.580727 1.783638 0.000000 3.426852 2.076989 2.782160 2.179722 2.836874 1.099455 3.983387 3.816412 3.311371 4.629690 5.224514 4.488683 6.031794 6.037369 5.733946 2.524623 3.076270 3.881310 0.000000 2.698013 2.121627 3.509886 2.176872 2.823867 1.108500 4.525056 3.009160 2.785711 5.570265 4.283505 3.983684 6.792474 5.138035 5.019243 3.088216 2.539955 3.750218 1.810690 0.000000 4.015536 4.603460 1.030822 2.735084 2.087734 3.506239 2.083853 5.099974 5.331992 2.662177 6.300569 6.664176 4.115458 7.464090 7.618197 2.526635 2.981863 2.499360 3.164028 4.174011 0.000000 5.121137 6.440546 2.174184 4.253258 2.792311 5.060325 1.119741 6.473134 7.022754 2.181436 7.505821 8.430417 2.766934 8.837610 9.244963 4.546457 2.987341 2.764652 4.870285 5.228592 2.551048 0.000000 5.033795 5.798712 2.105637 4.053473 2.733964 4.330478 1.108312 6.247134 6.565091 2.176185 7.410051 7.942284 2.815268 8.651944 8.886394 4.627594 2.429208 3.284181 4.025653 4.245425 2.974306 1.786377 0.000000 6.333847 6.201098 2.711404 4.968584 4.105450 4.970484 2.165359 7.352316 7.297042 1.106425 8.673657 8.579196 2.190444 9.776536 9.734385 5.095075 4.304128 4.793319 4.164722 5.274034 2.946144 3.089988 2.501146 0.000000 6.370281 6.746158 2.725930 5.088822 4.120417 5.568184 2.175764 7.503625 7.658654 1.110247 8.718742 8.976773 2.180518 9.898612 10.011453 4.963677 4.633143 4.439986 4.927842 6.057437 2.455510 2.550144 3.090794 1.777356 0.000000 2.608849 4.636370 6.275815 4.057048 4.902110 4.787066 7.367882 2.157860 3.435530 8.725987 1.094723 3.925602 9.923260 2.193146 3.452689 4.366194 5.071310 4.639731 5.839470 4.839343 6.465328 7.382971 7.459191 8.925540 8.833674 0.000000 4.638160 2.610181 6.959912 4.805795 6.285657 4.043868 8.334666 3.434775 2.157004 9.162456 3.925491 1.094639 10.604005 3.452769 2.193536 4.837313 6.505942 6.872687 4.627184 4.355596 7.084528 8.979102 8.371276 8.761583 9.282259 5.019714 0.000000 7.630912 8.522017 4.201862 6.601870 5.235217 7.144468 2.834318 8.935582 9.318876 2.200655 10.038432 10.707945 1.106282 11.340397 11.642378 6.782734 5.333753 5.330652 6.660843 7.303892 4.373482 2.577688 3.196285 3.115290 2.545322 9.955790 11.123592 0.000000 7.611268 8.106356 4.200595 6.519769 5.232701 6.697306 2.831122 8.819796 9.034203 2.198656 10.010797 10.387206 1.106218 11.245568 11.416048 6.890603 5.057854 5.638655 6.124865 6.675334 4.676088 3.118561 2.631268 2.556469 3.108124 10.049124 10.702609 1.786777 0.000000 8.374922 8.669464 4.684550 7.138837 5.982492 7.377019 3.525222 9.550488 9.677156 2.198763 10.784375 11.005188 1.104770 11.990686 12.090165 7.243366 6.108461 6.345576 6.659971 7.596667 4.792667 3.788858 3.822604 2.537107 2.525418 10.867983 11.253207 1.786500 1.785523 0.000000 4.591083 5.334412 8.264469 5.831748 7.007353 6.087893 9.499498 3.432767 3.920861 10.755318 2.172636 3.443459 12.056890 1.094945 2.184146 5.990669 7.169852 6.951505 7.114016 6.155282 8.401175 9.670817 9.561145 10.782469 10.840337 2.526482 4.363656 12.208643 12.169193 12.941047 0.000000 5.335333 4.592239 8.533812 6.109489 7.541947 5.813514 9.893029 3.920765 3.433012 10.935000 3.443516 2.172804 12.344751 2.183945 1.094917 6.163266 7.734139 7.823874 6.652456 5.978954 8.643507 10.326329 9.936761 10.714416 11.022940 4.363196 2.527631 12.704409 12.448737 13.104725 2.520926 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,10,15,14,12,11,7,5,6,4,9,8,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:32OONCCCCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s2s4;s3;s1;s2s8;s7;s8;s9;s10;s11;s12s14;s4;s5;s5;s6;s6;s3;s7;s7;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2478026 0.2043270 0.1903829 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= 7750 NPrTT= 39147 LenC2= 6757 LenP2D= 22155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.95D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.515001043876 -671.580635591322 -0.065634547447 -671.734054238439 -0.153418647117 -671.750067519329 -0.016013280889 -671.766106629933 -0.016039110605 -671.766932648470 -0.000826018536 -671.766965839717 -0.000033191247 -671.766974838351 -0.000008998634 -671.767137148176 -0.000162309825 -671.767137175082 -0.000000026906 -671.767137355544 -0.000000180462 -671.767137419433 -0.000000063889 -671.767137428769 -0.000000009335 -671.767137428930 -0.000000000162 -671.767137428966 -0.000000000035 -671.767137428964 0.000000000002 -671.767137429 16 6.684093755971e+02 -3.475976583998e+03 1.180459928664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137496. IVT= 123066 IEndB= 123066 NGot= 4160749568 MDV= 4015777793 LenX= 4015777793 LenY= 4015743496 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= 17020 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023888. 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= 17020 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= 7.24D-15 1.01D-09 XBig12= 2.84D+02 8.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 9.88D+01 2.60D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 4.58D-01 8.78D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 2.15D-04 1.24D-03. 55 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 2.19D-08 1.86D-05. 6 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 2.32D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 5.56D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.218 -4.776 131.559 -3.171 -1.473 87.787 308.449 -7.055 264.577 -5.995 -6.184 143.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.600S Mon May 1 16:57:09 2017 -18.79133 -18.78940 -13.99055 -9.96652 -9.95890 -9.95792 -9.95302 -9.93198 -9.92354 -9.90118 -9.90056 -9.89942 -9.89912 -9.89794 -9.88836 -0.98336 -0.94946 -0.83254 -0.77354 -0.72219 -0.69616 -0.67830 -0.65076 -0.62629 -0.59560 -0.56341 -0.54899 -0.53428 -0.51180 -0.48806 -0.46111 -0.44618 -0.43721 -0.41374 -0.41133 -0.39846 -0.39120 -0.38824 -0.37888 -0.37298 -0.36459 -0.34927 -0.33992 -0.33373 -0.32324 -0.32047 -0.31786 -0.31120 -0.29673 -0.29096 -0.28247 -0.27033 -0.25648 -0.20384 -0.18148 -0.17898 -0.03012 -0.01900 0.02125 0.06462 0.07519 0.08327 0.09293 0.09683 0.10809 0.11520 0.11935 0.12565 0.13914 0.14269 0.14470 0.15036 0.15370 0.15873 0.16369 0.16447 0.17089 0.17166 0.17770 0.18551 0.19710 0.20905 0.21133 0.22590 0.22962 0.23496 0.23927 0.25510 0.25790 0.26198 0.27461 0.28033 0.28114 0.28910 0.30147 0.30356 0.31488 0.32296 0.32939 0.33776 0.33947 0.34608 0.36129 0.36330 0.37070 0.37605 0.38479 0.39528 0.40389 0.40983 0.41551 0.41869 0.42625 0.44016 0.45176 0.46190 0.47183 0.47664 0.48090 0.49860 0.52934 0.53914 0.57975 0.61401 0.61985 0.63112 0.63416 0.67024 0.68928 0.70311 0.73689 0.79684 0.83117 0.84530 0.85574 0.87106 0.89214 0.89872 0.92250 0.92514 0.94296 0.96099 0.96546 0.96985 1.00088 1.00790 1.02823 1.03220 1.03748 1.06868 1.07699 1.07989 1.09440 1.12252 1.13224 1.13511 1.14867 1.18998 1.19252 1.20677 1.22010 1.23953 1.30930 1.32881 1.35854 1.46565 1.56245 1.77865 1.79988 22.29166 22.47637 22.51538 22.53691 22.57093 22.58877 22.60765 22.62960 22.63266 22.65030 22.67074 22.77516 31.50276 41.55974 41.57043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288984 -0.261463 -0.306451 -0.048622 -0.431699 -0.324177 -0.320634 0.232289 0.249992 -0.378012 -0.371040 -0.378502 -0.678139 -0.228147 -0.226013 0.228505 0.214240 0.224363 0.254335 0.211454 0.244131 0.177890 0.208243 0.219688 0.186873 0.247013 0.247854 0.209112 0.210336 0.221247 0.226981 0.227338 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 O N C C C C C C C C C C C C -0.288984 -0.261463 -0.062320 0.179884 0.006903 0.141612 0.065499 0.232289 0.249992 0.028549 -0.124027 -0.130647 -0.037445 -0.001166 0.001325 0.00000 -1.03175084e+00 -2.96565617e-01 -1.31036305e-01 2.08218075e+02 -4.77571670e+00 1.31558913e+02 -3.17140055e+00 -1.47342355e+00 8.77866889e+01 -8.5145 -3.8615 -0.0011 -0.0008 -0.0004 7.3011 25.3717 35.0094 53.6138 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 25.2779 34.8705 53.5743 89.3628 117.7605 135.6371 152.6376 180.9091 212.9627 219.7973 246.0207 292.8872 326.1140 378.4717 433.0785 447.7599 451.1397 496.7820 515.8760 550.8304 579.0190 649.7594 696.4458 712.2902 721.9269 753.6413 756.7237 816.8401 846.6937 852.9493 885.6977 895.5169 912.3561 931.2541 964.6007 977.2319 1003.7688 1024.7767 1050.4121 1062.1684 1069.3789 1083.5995 1120.1021 1138.1106 1144.3727 1160.2941 1160.5378 1167.5128 1201.6081 1218.9866 1235.9359 1250.7214 1266.9885 1281.7336 1290.2354 1312.7816 1313.6299 1351.1913 1361.8956 1385.3230 1389.8669 1393.2801 1442.6522 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