Gaussian 09 GINC-KIMIK2028 CBGUSER 000183848 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:14,13,16,17,8,5,4,9,12,10,7,6,11,15,2,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s6;s7;s2s10;s9s11;s7;s8;s1s2s3;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1829.inp" -scrdir="/scratch/" chk=000183848.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183848 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 15 11 15 33 15 16 17 5 6 18 19 8 20 21 7 9 10 13 14 22 23 12 24 11 25 12 26 27 28 29 30 31 32 34 35 36 37 38 39 1.2212 1.4327 1.4165 1.0219 1.4344 1.4885 1.4845 1.5372 1.5046 1.1084 1.109 1.5342 1.1073 1.1072 1.412 1.402 1.4008 1.4955 1.5271 1.1076 1.1076 1.3939 1.0904 1.4018 1.0962 1.4102 1.085 1.0993 1.0994 1.0989 1.0956 1.096 1.0961 1.1004 1.1018 1.1091 1.1035 1.1041 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 15 15 15 16 5 5 5 6 6 18 4 4 4 8 8 20 4 4 7 6 6 10 5 5 5 14 14 22 6 6 12 7 7 11 2 2 10 9 9 11 7 7 7 27 27 28 8 8 8 30 30 31 1 1 2 3 3 3 34 34 35 3 3 3 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 7 9 9 10 13 13 14 22 23 22 23 23 12 24 24 11 25 25 10 12 12 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 34 35 36 35 36 36 37 38 39 38 39 39 125.0626 115.4866 118.8197 114.1079 119.3662 113.3988 110.9842 110.1637 109.7919 110.5986 110.2488 104.8858 111.5759 109.8182 109.6464 110.0954 110.1081 105.4147 121.9766 119.0023 119.0184 120.01 121.2187 118.7708 111.638 109.9243 109.9086 109.6955 109.6905 105.8181 121.5116 119.4881 119.0002 120.1778 119.8591 119.9621 122.9359 116.8258 120.2278 119.0519 119.7354 121.2127 111.0593 111.5243 112.4884 107.4843 107.0094 106.9976 111.2183 111.6137 111.5994 107.4401 107.4405 107.2983 123.3098 120.7995 115.7141 113.408 108.7035 109.7382 109.4254 107.6817 107.7342 109.8851 109.7257 113.5109 106.4903 109.0444 107.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 15 15 33 33 11 11 33 33 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 18 18 18 19 19 19 5 5 18 18 19 19 4 4 4 20 20 20 21 21 21 4 4 9 9 4 4 7 7 6 6 13 13 6 6 6 10 10 10 5 5 5 22 22 22 23 23 23 6 6 24 24 7 7 25 25 2 2 10 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 10 12 10 12 1 3 1 3 1 2 1 2 34 35 36 34 35 36 37 38 39 37 38 39 8 20 21 8 20 21 8 20 21 7 9 7 9 7 9 14 22 23 14 22 23 14 22 23 10 13 10 13 12 24 12 24 11 25 11 25 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 2 12 2 12 9 26 9 26 6.368 -174.8141 177.1117 -4.0703 -1.7515 173.4447 -172.2122 2.9839 -14.6603 170.0133 -153.3395 31.334 -86.3232 151.7273 34.138 54.8482 -67.1013 175.3094 -65.1306 178.1027 57.2647 155.9171 39.1504 -81.6876 179.0361 56.6756 -58.7067 56.1989 -66.1616 178.4561 -58.8248 178.8148 63.4324 -88.1226 91.2732 34.4631 -146.1411 150.0046 -30.5995 179.9054 -58.1265 57.9546 -57.8935 64.0746 -179.8443 57.9141 179.8822 -64.0367 179.9325 -0.3233 0.5368 -179.719 -179.8296 0.0353 -0.4157 179.4492 -0.2245 -179.8551 -179.9749 0.3946 -67.8144 52.0499 172.2739 111.9328 -128.2029 -7.9789 -180.0 60.0237 -60.0329 57.9003 -62.0761 177.8674 -57.9236 -177.9 62.0435 -0.0222 179.9645 -179.8878 0.0989 178.5591 -0.2201 -1.8108 179.4101 -178.5086 1.5049 0.3432 -179.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9103 LenP2D= 28965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.18D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00184 0.00240 0.00276 0.00323 0.00408 0.00679 0.00717 0.01046 0.01197 0.01360 0.01404 0.01471 0.01558 0.01797 0.01989 0.02022 0.02061 0.02068 0.02106 0.02121 0.03445 0.03497 0.04037 0.04774 0.04828 0.05300 0.05481 0.05547 0.05577 0.06891 0.07133 0.07149 0.07197 0.07277 0.07419 0.08346 0.08385 0.09433 0.12224 0.12237 0.12895 0.15622 0.15712 0.15923 0.15994 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16021 0.16029 0.16066 0.16189 0.16274 0.16544 0.21891 0.22106 0.22284 0.22549 0.23183 0.23647 0.24487 0.24652 0.24973 0.25019 0.25295 0.26845 0.28801 0.29120 0.29809 0.32060 0.32528 0.32687 0.32732 0.32770 0.32854 0.32862 0.32881 0.32924 0.33003 0.33282 0.33407 0.33458 0.33612 0.33671 0.33738 0.33779 0.33897 0.33964 0.34124 0.34142 0.34616 0.34918 0.34996 0.35507 0.35847 0.37125 0.41024 0.41451 0.42445 0.43851 0.44139 0.45051 0.45550 0.48105 0.50124 0.58471 0.84108 RFO step: Lambda=-3.37673646D-08. 1 2 3 0.00158308 0.00000147 0.00000000 0.00000115 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.40386 2.69232 2.65420 1.92818 2.65438 2.77965 2.77619 2.94003 2.87674 2.09319 2.09416 2.92000 2.09520 2.09529 2.69932 2.67775 2.67542 2.87467 2.91809 2.09662 2.09669 2.65993 2.07351 2.68074 2.06332 2.68327 2.07579 2.09251 2.09015 2.08367 2.08947 2.09067 2.09084 2.09251 2.09265 2.07972 2.09812 2.08150 2.09724 2.23152 1.99599 2.05563 2.06297 2.15570 2.06451 1.97410 1.89288 1.88959 1.93130 1.91378 1.85810 1.96881 1.91161 1.90214 1.91137 1.91409 1.85216 2.13314 2.08868 2.06096 2.09855 2.11496 2.06961 1.96942 1.90529 1.90570 1.91262 1.91326 1.85396 2.12779 2.07674 2.07865 2.11010 2.10441 2.06867 2.16102 2.04509 2.07707 2.09187 2.09378 2.09753 1.94567 1.95314 1.93525 1.86539 1.87897 1.88183 1.94702 1.93605 1.93709 1.88186 1.88169 1.87736 2.15647 2.13092 1.99579 1.93875 1.93890 1.88290 1.89930 1.90137 1.90196 1.96287 1.90021 1.95941 1.86805 1.90165 1.86697 0.01361 -3.13217 -3.13893 -0.00153 0.00525 -3.13682 -3.12506 0.01605 0.01565 -3.12547 -3.13106 0.01101 -2.09022 2.07615 -0.00744 1.05622 -1.06060 3.13900 -1.10424 3.11170 1.04790 2.03224 -0.03501 -2.09881 3.12800 0.99438 -1.02486 0.97879 -1.15483 3.10911 -1.03066 3.11890 1.09966 -1.51124 1.59892 0.61657 -2.55645 2.66107 -0.51195 3.13980 -1.01229 1.00759 -1.00963 1.12147 3.14134 1.01623 -3.13586 -1.11599 3.10430 -0.05005 -0.00634 3.12249 -3.10443 0.03967 0.00702 -3.13206 0.00109 3.14148 -3.12807 0.01232 -1.08806 1.00004 3.10191 2.04098 -2.15411 -0.05224 3.14085 1.04252 -1.04352 1.01388 -1.08445 3.11269 -1.01438 -3.11271 1.08443 -0.00233 -3.13922 3.13675 -0.00014 3.14103 0.00370 0.00061 -3.13671 -3.14071 -0.00384 -0.00311 3.13377 0.00009 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 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-0.00267 -0.00268 -0.00257 -0.00012 -0.00013 -0.00012 -0.00014 -0.00015 -0.00014 -0.00016 -0.00016 -0.00016 -0.00002 0.00002 -0.00003 0.00001 0.00028 0.00004 0.00036 0.00012 -0.00023 -0.00027 -0.00001 -0.00004 2.40396 2.69227 2.65410 1.92818 2.65441 2.77966 2.77620 2.94006 2.87674 2.09317 2.09415 2.92001 2.09521 2.09529 2.69929 2.67777 2.67542 2.87472 2.91811 2.09662 2.09669 2.65990 2.07351 2.68075 2.06333 2.68328 2.07580 2.09254 2.09013 2.08367 2.08947 2.09067 2.09084 2.09249 2.09267 2.07971 2.09808 2.08152 2.09724 2.23154 1.99601 2.05560 2.06294 2.15586 2.06437 1.97406 1.89289 1.88958 1.93129 1.91379 1.85815 1.96880 1.91157 1.90215 1.91140 1.91409 1.85217 2.13313 2.08868 2.06097 2.09856 2.11493 2.06962 1.96942 1.90530 1.90568 1.91263 1.91325 1.85397 2.12778 2.07674 2.07866 2.11008 2.10446 2.06865 2.16098 2.04513 2.07708 2.09188 2.09380 2.09749 1.94556 1.95317 1.93522 1.86543 1.87896 1.88191 1.94701 1.93604 1.93707 1.88188 1.88171 1.87737 2.15644 2.13084 1.99591 1.93863 1.93887 1.88288 1.89935 1.90147 1.90198 1.96280 1.90016 1.95937 1.86815 1.90169 1.86701 0.01245 -3.13310 -3.13955 -0.00191 0.00501 -3.13705 -3.12587 0.01526 0.01547 -3.12567 -3.13212 0.00993 -2.09112 2.07530 -0.00830 1.05614 -1.06063 3.13896 -1.10308 3.11281 1.04902 2.03252 -0.03478 -2.09857 3.12816 0.99453 -1.02470 0.97899 -1.15464 3.10931 -1.03051 3.11905 1.09981 -1.51205 1.59814 0.61573 -2.55727 2.66028 -0.51271 3.13969 -1.01237 1.00751 -1.00977 1.12135 3.14124 1.01611 -3.13596 -1.11607 3.10434 -0.05013 -0.00633 3.12239 -3.10445 0.03967 0.00703 -3.13203 0.00106 3.14136 -3.12799 0.01231 -1.09062 0.99747 3.09945 2.03831 -2.15679 -0.05481 3.14073 1.04240 -1.04365 1.01373 -1.08460 3.11255 -1.01454 -3.11287 1.08427 -0.00234 -3.13920 3.13672 -0.00013 3.14130 0.00374 0.00098 -3.13659 -3.14095 -0.00410 -0.00312 3.13373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000010 0.006985 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.744016e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 17 17 17 15 11 15 33 15 16 17 5 6 18 19 8 20 21 7 9 10 13 14 22 23 12 24 11 25 12 26 27 28 29 30 31 32 34 35 36 37 38 39 1.2721 1.4247 1.4045 1.0203 1.4046 1.4709 1.4691 1.5558 1.5223 1.1077 1.1082 1.5452 1.1087 1.1088 1.4284 1.417 1.4158 1.5212 1.5442 1.1095 1.1095 1.4076 1.0973 1.4186 1.0919 1.4199 1.0985 1.1073 1.1061 1.1026 1.1057 1.1063 1.1064 1.1073 1.1074 1.1005 1.1103 1.1015 1.1098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 15 15 15 16 5 5 5 6 6 18 4 4 4 8 8 20 4 4 7 6 6 10 5 5 5 14 14 22 6 6 12 7 7 11 2 2 10 9 9 11 7 7 7 27 27 28 8 8 8 30 30 31 1 1 2 3 3 3 34 34 35 3 3 3 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 7 9 9 10 13 13 14 22 23 22 23 23 12 24 24 11 25 25 10 12 12 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 3 3 34 35 36 35 36 36 37 38 39 38 39 39 127.8567 114.3618 117.7787 118.1994 123.5123 118.2877 113.1074 108.4542 108.2654 110.6555 109.6515 106.4614 112.8045 109.5269 108.9845 109.5136 109.6693 106.1209 122.2196 119.6725 118.0842 120.2378 121.1784 118.5799 112.8394 109.165 109.1883 109.585 109.622 106.2239 121.9137 118.9882 119.0979 120.8999 120.5738 118.5262 123.8172 117.1749 119.0075 119.8555 119.9645 120.1795 111.4785 111.9066 110.8815 106.8791 107.6571 107.8211 111.5558 110.9273 110.987 107.8229 107.813 107.565 123.5564 122.0929 114.3506 111.0823 111.0906 107.882 108.8221 108.9403 108.9744 112.4642 108.8738 112.2657 107.0313 108.9568 106.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 15 15 33 33 11 11 33 33 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 18 18 18 19 19 19 5 5 18 18 19 19 4 4 4 20 20 20 21 21 21 4 4 9 9 4 4 7 7 6 6 13 13 6 6 6 10 10 10 5 5 5 22 22 22 23 23 23 6 6 24 24 7 7 25 25 2 2 10 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 10 12 10 12 1 3 1 3 1 2 1 2 34 35 36 34 35 36 37 38 39 37 38 39 8 20 21 8 20 21 8 20 21 7 9 7 9 7 9 14 22 23 14 22 23 14 22 23 10 13 10 13 12 24 12 24 11 25 11 25 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 26 11 26 2 12 2 12 9 26 9 0.7801 -179.4603 -179.8475 -0.0878 0.301 -179.7264 -179.0529 0.9197 0.8968 -179.0762 -179.3963 0.6307 -119.7609 118.9548 -0.4264 60.5167 -60.7676 179.8512 -63.2681 178.2872 60.0403 116.4385 -2.0062 -120.2531 179.2215 56.9737 -58.7203 56.0806 -66.1671 178.1389 -59.0523 178.6999 63.006 -86.5876 91.6115 35.3271 -146.4738 152.4683 -29.3326 179.8974 -57.9998 57.7304 -57.8474 64.2554 179.9857 58.2254 -179.6717 -63.9415 177.8632 -2.8678 -0.3632 178.9058 -177.871 2.2732 0.4021 -179.4538 0.0626 179.9936 -179.2252 0.7058 -62.3413 57.2978 177.7263 116.9395 -123.4214 -2.9929 179.9572 59.7321 -59.7896 58.0909 -62.1343 178.3441 -58.1199 -178.3451 62.1333 -0.1334 -179.8638 179.7224 -0.008 179.9675 0.212 0.0351 -179.7204 -179.9497 -0.2199 -0.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,13,16,17,8,5,4,9,12,10,7,6,11,15,2,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s6;s7;s2s10;s9s11;s7;s8;s1s2s3;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323326 0.000000 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0.39390 1.15910 0.83117 0.81622 0.76201 0.96287 0.98148 1.17812 0.17218 0.15997 0.47894 1.15932 0.83097 0.82645 0.73153 0.91839 0.91878 1.19772 0.09387 0.06325 0.44278 1.17423 0.81413 0.71916 0.70358 0.87641 0.92815 0.88360 0.09524 0.22973 0.15072 1.17431 0.81421 0.72767 0.60328 0.86532 0.91770 0.87265 0.06711 0.21207 0.11368 1.17433 0.81386 0.75133 0.40195 0.90420 0.91355 0.79111 -0.15402 -0.17426 0.17212 1.17436 0.81379 0.75462 0.40132 0.92529 0.90364 0.76909 -0.14607 -0.14648 0.20772 1.17429 0.81428 0.72510 0.59878 0.86593 0.91502 0.88049 0.07804 0.18959 0.10524 1.17436 0.81399 0.75195 0.52809 0.92327 0.93054 0.77770 0.12797 0.15014 0.24562 1.17429 0.81390 0.74647 0.57970 0.93240 0.93252 0.78539 0.11882 0.23698 0.23915 1.17438 0.81402 0.76554 0.30706 0.80196 0.95981 0.81672 -0.09622 -0.20868 0.18246 1.17429 0.81407 0.74377 0.54808 0.92586 0.91080 0.81481 0.16756 0.14275 0.26765 1.17415 0.81425 0.72310 0.73114 0.93410 0.89411 0.92258 0.26205 0.18924 0.22257 1.17423 0.81433 0.72630 0.67373 0.91250 0.92053 0.88609 0.21028 0.23265 0.15947 1.17445 0.81435 0.79091 0.14812 0.85931 0.86279 0.78806 0.04825 0.06644 0.15175 1.17426 0.81437 0.73288 0.69785 0.86509 0.87286 0.94404 0.15797 0.16552 0.20881 1.17426 0.81439 0.73363 0.70198 0.93440 0.80808 0.94286 0.21228 0.10098 0.21935 0.51444 0.27822 0.51415 0.27585 0.51518 0.28142 0.51429 0.27553 0.51506 0.28676 0.51497 0.28869 0.52062 0.24170 0.50369 0.18291 0.52163 0.25626 0.51174 0.25588 0.51327 0.25840 0.51356 0.24145 0.51570 0.26603 0.51494 0.27020 0.51500 0.27040 0.49821 0.20624 0.51424 0.26500 0.51397 0.26010 0.50201 0.21913 0.51701 0.26735 0.51050 0.25258 0.51266 0.24879 -1.5609 2.9445 -0.1125 3.3346 -80.5092 -99.2734 -108.0031 -10.3797 -1.0832 2.2664 15.4194 -3.3449 -12.0745 -10.3797 -1.0832 2.2664 -156.2539 15.9153 -12.5297 -10.7291 32.3508 -9.2763 -6.3585 -3.9054 0.7900 0.2717 -7839.5380 -871.0867 -417.5294 -31.9644 -117.2870 17.2622 -23.3259 -58.9157 -26.5409 -1542.2166 -1544.6943 -221.3289 -5.9451 -34.5469 13.7576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,13,16,17,8,5,4,9,12,10,7,6,11,15,2,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s6;s7;s2s10;s9s11;s7;s8;s1s2s3;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359256 0.000000 2.343029 2.360645 0.000000 6.777802 5.807317 8.099083 0.000000 7.446922 6.547809 8.789223 1.555796 0.000000 5.348515 4.286842 6.579489 1.522304 2.568441 0.000000 4.259668 3.793146 5.864939 2.583897 3.417625 1.428420 0.000000 8.920529 8.066253 10.318993 2.582956 1.545195 3.943619 4.789912 0.000000 5.363407 3.724431 6.084521 2.541856 3.419974 1.417004 2.440088 4.781859 0.000000 2.902439 2.508355 4.459720 3.876013 4.651028 2.466097 1.415773 6.104742 2.808611 0.000000 2.982729 1.424715 3.735000 4.385067 5.172731 2.863661 2.465681 6.675189 2.446906 1.418586 0.000000 4.381789 2.427720 4.761984 3.851121 4.654083 2.469403 2.834329 6.097323 1.407574 2.445836 1.419923 0.000000 4.880547 5.033817 6.845754 3.028322 3.646737 2.569890 1.521211 4.733783 3.849964 2.525683 3.842700 4.354976 0.000000 9.781835 8.988531 11.167172 3.964006 2.573799 5.142144 5.878696 1.544186 5.890608 7.104855 7.660093 7.113013 5.758564 0.000000 1.272068 1.404542 1.404636 6.807647 7.510604 5.300475 4.490140 9.028060 4.978908 3.077001 2.541382 3.773867 5.441235 9.907145 0.000000 2.784213 3.716333 1.470927 9.264184 9.923248 7.763348 6.878116 11.443929 7.415359 5.465744 4.997729 6.143780 7.647560 12.254705 2.467646 0.000000 3.696344 2.795437 1.469099 8.535902 9.231720 7.027703 6.583308 10.756127 6.252355 5.254451 4.198103 4.849284 7.757815 11.602340 2.531775 2.523888 0.000000 6.992706 6.323988 8.528231 1.107669 2.176798 2.175766 2.764858 2.781953 3.399019 4.151294 4.911955 4.600939 2.688952 4.226956 7.186236 9.599194 9.093746 0.000000 7.479628 6.247802 8.588359 1.108179 2.174693 2.163362 3.441458 2.802636 2.665757 4.604226 4.864253 4.058159 4.035375 4.238336 7.368712 9.833817 8.870628 1.775010 0.000000 7.003557 6.410379 8.520883 2.191557 1.108732 2.797722 3.184213 2.182073 3.819853 4.366044 5.086978 4.852077 3.141634 2.803441 7.211650 9.546291 9.102996 2.548225 3.093202 0.000000 7.520093 6.367482 8.614964 2.184548 1.108782 2.802708 3.804578 2.184120 3.206682 4.824183 5.070681 4.369100 4.359240 2.808866 7.425918 9.816053 8.914625 3.089540 2.515946 1.772393 0.000000 9.051107 8.416962 10.626684 2.806161 2.178118 4.221498 4.864451 1.109483 5.271987 6.254327 7.005736 6.575586 4.497883 2.182668 9.284746 11.682190 11.173741 2.546801 3.131764 2.537001 3.096315 0.000000 9.460209 8.387761 10.705748 2.804411 2.178450 4.228478 5.295249 1.109523 4.849290 6.586120 6.997407 6.230862 5.422827 2.183175 9.455722 11.907228 11.024048 3.092954 2.567075 3.095117 2.537589 1.774782 0.000000 6.401072 4.591759 6.924168 2.726994 3.487104 2.172299 3.434994 4.647963 1.097253 3.905837 3.436452 2.165037 4.737089 5.737844 5.918058 8.308030 6.913227 3.695754 2.431723 4.147046 3.090292 5.266623 4.484624 0.000000 2.170803 2.742129 4.165091 4.764064 5.464909 3.459131 2.183837 6.876189 3.900377 1.091863 2.164241 3.428447 2.727771 7.813768 2.770726 4.921217 5.218024 4.879440 5.568946 5.017884 5.715796 6.925050 7.450181 4.997566 0.000000 4.901748 2.642005 4.750516 4.716948 5.458185 3.458368 3.932731 6.850191 2.175404 3.445680 2.188830 1.098460 5.453392 7.813208 4.044543 6.205477 4.500854 5.537376 4.742898 5.746737 5.014517 7.419674 6.870952 2.489824 4.339722 0.000000 5.577262 5.693543 7.518128 3.053781 3.927534 2.914539 2.184891 4.769923 4.229551 3.247879 4.484273 4.871896 1.107309 5.954911 6.128833 8.318831 8.404206 2.366982 3.915975 3.628494 4.783058 4.338615 5.346524 5.007256 3.471733 5.948327 0.000000 5.637082 5.747693 7.586805 2.953588 3.095150 2.887632 2.189283 4.060320 4.224908 3.289737 4.524664 4.893520 1.106062 4.898074 6.191254 8.386790 8.475475 2.641323 4.045950 2.363027 3.879832 3.816333 4.905425 4.993390 3.530135 5.973812 1.777844 0.000000 4.316252 4.980790 6.478864 4.115847 4.657417 3.480399 2.173845 5.750324 4.613874 2.600927 4.018664 4.840154 1.102631 6.666545 5.097048 7.096589 7.552026 3.776892 5.114869 4.021351 5.310798 5.483395 6.492434 5.592720 2.335909 5.917818 1.783986 1.784842 0.000000 10.819480 10.039320 12.236826 4.782139 3.538056 6.079639 6.836045 2.204930 6.841375 8.110576 8.690753 8.112440 6.617524 1.105702 10.964799 13.324730 12.670156 4.909124 4.928379 3.820688 3.825811 2.531211 2.531986 6.617535 8.810922 8.798836 6.690992 5.752099 7.529721 0.000000 9.491560 8.933545 11.002007 4.287593 2.838907 5.300250 5.786543 2.197475 6.172282 6.964101 7.646401 7.287161 5.487826 1.106333 9.726782 11.995690 11.545386 4.457837 4.804441 2.615922 3.168986 2.548061 3.108714 6.199235 7.549407 8.060160 5.792356 4.505349 6.273450 1.787562 0.000000 9.885903 8.907169 11.080067 4.287855 2.840312 5.307266 6.156535 2.198300 5.814659 7.266572 7.640061 6.977195 6.273851 1.106425 9.892315 12.217414 11.400953 4.794125 4.456314 3.163922 2.623301 3.108944 2.549571 5.547603 8.037830 7.556374 6.586898 5.464776 7.178256 1.787523 1.785209 0.000000 3.244300 1.020347 2.488018 6.253305 6.982531 4.766753 4.532130 8.487198 3.920540 3.374584 2.066451 2.516321 5.879755 9.394508 2.085588 3.955429 2.333141 6.877168 6.550752 6.959727 6.670310 8.929763 8.709266 4.600836 3.739847 2.280358 6.505635 6.556414 5.924400 10.441659 9.422327 9.213677 0.000000 3.542472 4.366253 2.135773 9.933242 10.707597 8.430205 7.569316 12.215086 8.043456 6.166985 5.663604 6.755603 8.337111 13.104795 3.207130 1.107310 2.829640 10.227959 10.442344 10.385512 10.627846 12.420924 12.628172 8.906204 5.634435 6.752121 8.908628 9.154387 7.785673 14.161161 12.887076 13.089367 4.507867 0.000000 3.542771 4.354572 2.135933 9.912619 10.441246 8.418470 7.565509 11.974740 8.026383 6.164830 5.652253 6.737337 8.344353 12.678233 3.202382 1.107385 2.831603 10.311579 10.501978 10.023179 10.256316 12.272664 12.466952 8.886580 5.641591 6.729882 9.099263 8.991061 7.789828 13.765907 12.380504 12.575332 4.488184 1.801018 0.000000 2.252159 3.875135 2.090206 9.006816 9.646313 7.550558 6.509370 11.137374 7.405347 5.135788 4.959387 6.248133 7.085383 11.939339 2.479950 1.100543 3.428668 9.240077 9.668286 9.180327 9.643710 11.291346 11.674912 8.378322 4.410181 6.497447 7.753316 7.817272 6.416261 12.993996 11.609230 11.985946 4.368515 1.796783 1.797226 0.000000 4.104633 2.848373 2.153481 8.330687 8.879025 6.858261 6.545270 10.402819 5.988102 5.292002 4.135669 4.600370 7.795369 11.145906 2.909659 3.259466 1.110277 8.996615 8.650416 8.764000 8.446360 10.915027 10.664316 6.568931 5.388933 4.145416 8.522222 8.399655 7.677308 12.223566 11.099733 10.852968 2.215424 3.772850 3.307221 4.092883 0.000000 4.444757 3.874784 2.102006 9.635656 10.322445 8.125665 7.647051 11.849965 7.349184 6.295285 5.287739 5.944388 8.775618 12.675853 3.415097 2.535466 1.101481 10.181619 9.968048 10.172895 9.994043 12.266945 12.122262 7.989342 6.171700 5.551071 9.419984 9.500041 8.505604 13.748723 12.599648 12.459214 3.428991 2.565642 2.594447 3.605498 1.778304 0.000000 4.081985 2.812354 2.150692 8.293842 9.132093 6.811752 6.494697 10.619165 5.946677 5.243043 4.092980 4.562313 7.737558 11.571967 2.885824 3.280850 1.109812 8.840714 8.514034 9.121314 8.835293 11.022553 10.790610 6.530191 5.339207 4.115203 8.266573 8.524480 7.629332 12.609443 11.608225 11.388245 2.191836 3.346566 3.795721 4.104819 1.806923 1.777222 0.000000 1.2808216 0.1540351 0.1454455 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= 202 203 203 204 204 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9069 LenP2D= 28796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.020783785130 -730.005137064796 0.015646720335 -730.305834467369 -0.300697402574 -730.296982555166 0.008851912203 -730.419647657903 -0.122665102737 -730.450841246073 -0.031193588170 -730.451648553790 -0.000807307717 -730.451872649194 -0.000224095404 -730.451879492056 -0.000006842861 -730.451875459227 0.000004032829 -730.451875012213 0.000000447014 -730.451875896534 -0.000000884321 -730.451875941186 -0.000000044651 -730.451875963398 -0.000000022212 -730.451875964481 -0.000000001083 -730.451875964614 -0.000000000133 -730.451875964602 0.000000000011 -730.451875965 17 7.272070967539e+02 -4.033976949554e+03 1.409127530999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.14097353e-01 1.15847490e+00 -4.42519695e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015405053 -0.061948710 -0.010962648 -0.005152826 -0.006116880 0.001979265 -0.002219426 0.001591235 -0.018098482 0.000678402 0.000469969 -0.006334890 0.004125768 -0.000366352 -0.001242167 0.005382124 0.002376020 -0.006481069 -0.001525993 0.000652620 0.001834052 0.001031500 -0.000263418 0.000198109 0.001409737 0.006068938 0.001307280 -0.003686362 -0.012028239 -0.001116234 -0.019900641 0.008248452 0.001976691 -0.001163768 -0.001209306 0.000867999 0.003844859 -0.009949087 -0.001687017 0.005652149 -0.000628197 0.001081852 -0.015480441 0.059341614 0.018261305 0.005286237 -0.005937228 0.013258991 0.002051398 -0.000377855 0.010425356 0.001102426 -0.001534326 0.002384540 0.000053117 0.000573536 0.002685629 0.000498228 -0.001213726 -0.000273222 0.000157524 0.001572148 -0.000273059 -0.000922699 -0.001119629 -0.000727261 -0.000769880 0.001433855 -0.000289082 0.003097026 0.003262680 -0.000493792 0.001808136 0.004631791 0.000516284 -0.005047965 0.006712544 0.001757502 0.003316692 -0.001006744 -0.004732052 0.004074578 -0.001441334 0.000937318 -0.003347967 -0.000379410 0.000498414 0.007108461 -0.000489579 -0.000253742 -0.002568326 -0.005896772 0.001886783 -0.001696573 0.005076569 0.004088395 -0.000368119 -0.001819429 -0.001313472 -0.001145673 0.001969653 -0.005889082 -0.002173910 0.001535428 0.000031871 -0.000079266 0.006603560 -0.001590478 -0.000925967 0.003170577 -0.000096248 0.001238616 -0.001496525 0.000936459 0.000853771 -0.000068445 -0.005060096 0.061948710 0.009474328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.463771224564 -730.463801644391 -0.000030419827 -730.463786112912 0.000015531479 -730.463786404722 -0.000000291810 -730.463786307175 0.000000097546 -730.463786485695 -0.000000178520 -730.463786493807 -0.000000008112 -730.463786493897 -0.000000000090 -730.463786493982 -0.000000000085 -730.463786493979 0.000000000003 -730.463786494 10 7.266652424004e+02 -4.011909369458e+03 1.398409715669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718516 -14.030923 -14.028453 -10.018591 -9.945483 -9.941714 -9.920731 -9.901023 -9.895871 -9.894196 -9.892998 -9.886982 -9.885668 -9.883968 -9.880333 -9.879458 -9.876812 -0.950393 -0.859701 -0.842742 -0.765070 -0.715386 -0.690339 -0.676567 -0.665289 -0.644995 -0.621523 -0.607338 -0.568843 -0.543353 -0.524149 -0.509680 -0.504258 -0.485423 -0.455693 -0.428469 -0.423884 -0.419484 -0.404743 -0.396796 -0.376457 -0.374198 -0.370124 -0.365059 -0.363118 -0.356803 -0.355325 -0.352554 -0.345189 -0.337096 -0.328473 -0.326199 -0.313217 -0.302630 -0.300897 -0.286903 -0.282968 -0.272070 -0.270660 -0.246999 -0.207093 -0.202131 -0.197255 -0.173798 -0.024771 -0.022174 0.026378 0.046873 0.072112 0.085680 0.089745 0.091697 0.095566 0.109405 0.111588 0.117849 0.125729 0.129414 0.133439 0.137866 0.147223 0.151895 0.156048 0.160021 0.163843 0.165352 0.173362 0.177779 0.182603 0.189351 0.189966 0.191649 0.198282 0.201458 0.205541 0.208486 0.223458 0.231114 0.240270 0.243267 0.251556 0.259930 0.271198 0.273151 0.273685 0.279538 0.283371 0.287921 0.292372 0.294147 0.301652 0.313594 0.320050 0.328907 0.338615 0.342561 0.343306 0.351754 0.358657 0.376409 0.377341 0.382599 0.390672 0.391696 0.394670 0.405160 0.413038 0.415806 0.431117 0.435157 0.443604 0.455313 0.462662 0.476951 0.489538 0.498403 0.501742 0.512009 0.519457 0.543166 0.553725 0.561023 0.594076 0.611087 0.623859 0.633553 0.651122 0.658533 0.671709 0.700840 0.707500 0.734224 0.768261 0.795752 0.804931 0.819453 0.845567 0.865181 0.878412 0.895575 0.914244 0.932268 0.934590 0.945056 0.958924 0.986539 0.998772 1.016999 1.018069 1.022025 1.030439 1.053479 1.071003 1.082351 1.092244 1.097680 1.104760 1.118504 1.121633 1.132880 1.147082 1.151399 1.171761 1.192146 1.207590 1.215630 1.234114 1.258118 1.274356 1.305060 1.375199 1.387985 1.415878 1.450733 1.479928 1.512367 1.729708 22.331240 22.406102 22.523068 22.534280 22.562731 22.576776 22.606848 22.629888 22.652067 22.672668 22.686568 22.706780 22.744238 22.821003 31.492016 31.532959 41.571935 29.117824 22.044858 22.047415 15.960202 15.957906 15.956870 15.957796 15.955117 15.954484 15.954770 15.954794 15.956795 15.958976 15.958270 15.953010 15.955686 15.957718 2.284881 2.224621 1.909965 1.509078 1.388065 1.519336 1.519373 1.505294 1.526097 1.565465 1.494799 1.518432 1.454469 1.538523 1.299759 1.461219 1.444120 1.407788 1.032007 1.318117 1.048344 1.409462 1.088100 0.983789 1.245313 1.067164 1.297196 1.124106 1.369091 1.066204 1.449674 1.163663 1.365952 1.719699 1.144565 1.218495 1.284350 1.175915 1.268412 1.326717 1.398587 1.078483 1.485751 1.188364 2.391665 1.919770 1.529889 1.672154 1.405537 2.148592 1.271503 1.534421 1.053963 1.153613 1.184069 1.090307 1.259556 1.290863 1.387060 1.531637 1.041469 1.110397 0.985910 1.042887 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3.417445 3.180277 3.323158 3.513952 5.030202 57.408969 57.395606 57.392548 57.415396 57.394646 57.413030 57.405602 57.402456 57.392533 57.383571 57.390579 57.388924 57.397083 57.386487 80.071514 80.072077 105.845396 7.266652424004D+02 PT3999.600S 2017-10-14T21:24:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.270350 -0.502054 -0.183055 -0.574948 -0.368004 0.405828 0.342718 -0.346760 -0.423620 -0.559633 0.482949 -0.509634 -0.867293 -0.710111 0.295567 -0.633658 -0.642228 0.207334 0.210004 0.203402 0.210179 0.198182 0.196342 0.237686 0.313404 0.222115 0.232378 0.228331 0.244989 0.218270 0.214861 0.214598 0.295545 0.220760 0.225937 0.278858 0.215642 0.236915 0.238554 0.00000 -9.94171 -9.92073 -9.90102 -9.89587 -9.89420 -9.89300 -9.88698 -9.88567 -9.88397 -9.88033 -9.87946 -9.87681 -0.95039 -0.85970 -0.84274 -0.76507 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13249 0.85924 0.96787 0.86191 1.28154 1.02239 1.08619 0.44974 0.24125 0.41700 1.15908 0.83119 0.81588 0.75579 0.96763 0.98097 1.18513 0.15926 0.15905 0.49104 1.15912 0.83123 0.81237 0.68108 0.94477 0.93144 1.21488 0.09518 0.05182 0.44391 1.17426 0.81414 0.71895 0.71014 0.86684 0.92946 0.87829 0.09759 0.21785 0.14987 1.17434 0.81422 0.72709 0.61032 0.85865 0.91788 0.86696 0.06724 0.21524 0.11358 1.17437 0.81391 0.75018 0.42790 0.89548 0.90668 0.78426 -0.15152 -0.19220 0.18862 1.17441 0.81382 0.75314 0.43650 0.91517 0.89546 0.76114 -0.14539 -0.15147 0.21408 1.17431 0.81429 0.72479 0.60577 0.85960 0.91476 0.87515 0.07923 0.18793 0.10521 1.17439 0.81402 0.75135 0.54201 0.91593 0.92778 0.77024 0.12334 0.14825 0.25463 1.17432 0.81393 0.74698 0.58192 0.92334 0.93016 0.78075 0.11983 0.23674 0.24540 1.17439 0.81407 0.76479 0.31136 0.80339 0.95706 0.80928 -0.09675 -0.21059 0.18550 1.17432 0.81410 0.74266 0.56144 0.91931 0.90363 0.81117 0.16450 0.13019 0.27494 1.17419 0.81427 0.72217 0.73969 0.92904 0.88447 0.91768 0.26083 0.18973 0.22128 1.17426 0.81436 0.72484 0.68512 0.90581 0.91544 0.87764 0.20840 0.23235 0.15905 1.17447 0.81444 0.78930 0.12905 0.84522 0.85821 0.79361 0.07341 0.06627 0.15793 1.17425 0.81440 0.73216 0.70293 0.85289 0.89136 0.94311 0.13902 0.17880 0.20335 1.17424 0.81443 0.73125 0.71384 0.95042 0.79688 0.94422 0.24499 0.09152 0.20916 0.51416 0.28535 0.51415 0.28143 0.51433 0.28512 0.51355 0.28224 0.51414 0.29087 0.51409 0.29215 0.51741 0.25118 0.50603 0.18198 0.51648 0.27365 0.50874 0.26346 0.51028 0.26323 0.51203 0.24480 0.51138 0.27353 0.51086 0.27784 0.51089 0.27802 0.50057 0.17919 0.51207 0.26554 0.51206 0.26552 0.50255 0.20777 0.51036 0.25489 0.51105 0.24173 0.51041 0.25427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.319607 -0.504996 -0.165798 -0.557391 -0.365512 0.402307 0.333144 -0.341034 -0.421945 -0.553390 0.487500 -0.496244 -0.853347 -0.697265 0.298108 -0.632256 -0.670946 0.200484 0.204417 0.200551 0.204218 0.194989 0.193759 0.231412 0.311989 0.209873 0.227804 0.226491 0.243172 0.215097 0.211302 0.211086 0.320238 0.222396 0.222420 0.289677 0.234748 0.247227 0.235325 0.00000 -7.43802953e-01 1.40774762e+00 2.93562656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8906 3.5781 0.7462 4.1151 -78.0645 -100.4310 -107.9314 -13.3637 -4.9827 1.5903 17.4112 -4.9554 -12.4558 -13.3637 -4.9827 1.5903 -165.7886 25.6301 6.5939 -5.6884 44.5509 13.3459 -9.2635 -0.4696 2.8566 0.2641 -7901.4173 -902.5684 -444.7010 -94.7495 -217.3398 -10.8860 -41.5146 -110.2945 -36.3865 -1582.9498 -1564.3663 -229.7561 -6.4231 -42.1064 3.2963 0 -730.4637865 4.879E-9 1.915E-5 12.9447715,-3.6841818,-9.2605897,-9.9355913,-3.7044963,1.1823323 C01 [X(C14H22N2O1)] -0.743803 1.4077476 0.2935627 @ 0.000016234 -0.000086292 -0.000011768 -0.000001334 -0.000052651 -0.000005812 0.000019198 -0.000001601 -0.000023726 -0.000002757 0.000004349 -0.000023259 0.000001357 0.000000230 0.000020215 -0.000000465 -0.000020917 0.000017992 -0.000006579 0.000026815 -0.000003026 0.000000434 -0.000005544 -0.000008061 -0.000010557 0.000007899 0.000012544 0.000005564 -0.000001691 -0.000019337 -0.000012217 0.000013551 -0.000003671 0.000020286 0.000002718 0.000003656 0.000013274 -0.000020180 0.000001166 0.000005101 -0.000010780 0.000010641 0.000008571 0.000144475 0.000015118 -0.000027606 -0.000012822 -0.000006396 -0.000016146 0.000023805 -0.000015340 -0.000000719 0.000001224 0.000008845 0.000000777 -0.000002985 0.000002578 -0.000004559 -0.000007308 -0.000004063 0.000001298 -0.000008501 0.000001301 0.000000294 -0.000002469 0.000000212 -0.000000615 -0.000004684 0.000006648 0.000002337 -0.000001566 0.000006617 -0.000011020 0.000001347 -0.000000522 -0.000000537 -0.000000954 0.000006559 -0.000014663 0.000006067 -0.000011347 0.000000091 0.000007836 -0.000015501 -0.000001377 0.000004791 0.000000494 -0.000004522 -0.000010378 -0.000000387 -0.000002968 -0.000007769 -0.000004862 0.000000141 -0.000012667 -0.000000074 -0.000001658 0.000005734 0.000013527 0.000011845 0.000018029 0.000002842 0.000004764 0.000004313 0.000000901 0.000003700 0.000008573 -0.000009460 0.000000137 0.000001596 0.000008352 -0.000003820 -0.000003041 0.000015587 0.000008715 -0.000008553 0.000010816 212.16259999999988 AuxInfo=1/0/N:14,13,16,17,8,5,4,9,12,10,7,6,11,15,2,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s6;s7;s2s10;s9s11;s7;s8;s1s2s3;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000183848 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:14,13,16,17,8,5,4,9,12,10,7,6,11,15,2,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s6;s7;s2s10;s9s11;s7;s8;s1s2s3;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2736.inp" -scrdir="/scratch/" chk=000183848-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 000183848 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000063 0.087054 0.027637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.550615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.3706424373 214 496 214 64 64 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,13,16,17,8,5,4,9,12,10,7,6,11,15,2,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s6;s7;s2s10;s9s11;s7;s8;s1s2s3;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359256 0.000000 2.343028 2.360645 0.000000 6.777803 5.807317 8.099083 0.000000 7.446922 6.547809 8.789222 1.555796 0.000000 5.348515 4.286842 6.579489 1.522304 2.568441 0.000000 4.259669 3.793147 5.864939 2.583897 3.417624 1.428420 0.000000 8.920530 8.066253 10.318993 2.582956 1.545196 3.943619 4.789912 0.000000 5.363407 3.724431 6.084521 2.541856 3.419974 1.417003 2.440088 4.781859 0.000000 2.902440 2.508354 4.459720 3.876013 4.651028 2.466097 1.415773 6.104743 2.808611 0.000000 2.982730 1.424715 3.735000 4.385067 5.172731 2.863662 2.465682 6.675189 2.446906 1.418586 0.000000 4.381789 2.427720 4.761984 3.851121 4.654083 2.469403 2.834329 6.097323 1.407573 2.445836 1.419923 0.000000 4.880547 5.033816 6.845753 3.028322 3.646736 2.569889 1.521210 4.733783 3.849963 2.525683 3.842700 4.354975 0.000000 9.781835 8.988531 11.167172 3.964005 2.573799 5.142144 5.878695 1.544185 5.890608 7.104855 7.660093 7.113013 5.758563 0.000000 1.272068 1.404542 1.404636 6.807646 7.510604 5.300475 4.490140 9.028060 4.978907 3.077001 2.541382 3.773867 5.441235 9.907145 0.000000 2.784212 3.716333 1.470927 9.264184 9.923248 7.763348 6.878116 11.443929 7.415359 5.465744 4.997730 6.143780 7.647560 12.254705 2.467647 0.000000 3.696344 2.795437 1.469098 8.535902 9.231721 7.027703 6.583308 10.756128 6.252355 5.254450 4.198103 4.849284 7.757814 11.602340 2.531775 2.523888 0.000000 6.992706 6.323988 8.528231 1.107669 2.176798 2.175766 2.764857 2.781954 3.399019 4.151294 4.911955 4.600938 2.688952 4.226956 7.186235 9.599194 9.093745 0.000000 7.479628 6.247802 8.588358 1.108179 2.174694 2.163361 3.441457 2.802637 2.665756 4.604225 4.864253 4.058158 4.035374 4.238336 7.368711 9.833817 8.870628 1.775010 0.000000 7.003558 6.410379 8.520883 2.191558 1.108732 2.797722 3.184213 2.182074 3.819853 4.366044 5.086978 4.852077 3.141634 2.803441 7.211650 9.546291 9.102996 2.548226 3.093203 0.000000 7.520093 6.367482 8.614964 2.184548 1.108783 2.802707 3.804577 2.184120 3.206682 4.824183 5.070681 4.369099 4.359240 2.808867 7.425917 9.816053 8.914624 3.089541 2.515946 1.772394 0.000000 9.051107 8.416962 10.626684 2.806162 2.178119 4.221498 4.864451 1.109484 5.271987 6.254328 7.005736 6.575586 4.497883 2.182668 9.284746 11.682191 11.173742 2.546801 3.131765 2.537002 3.096316 0.000000 9.460210 8.387762 10.705749 2.804411 2.178451 4.228478 5.295249 1.109522 4.849290 6.586120 6.997408 6.230862 5.422827 2.183175 9.455722 11.907228 11.024049 3.092954 2.567076 3.095117 2.537589 1.774782 0.000000 6.401073 4.591759 6.924168 2.726994 3.487105 2.172299 3.434995 4.647963 1.097253 3.905837 3.436452 2.165037 4.737088 5.737844 5.918057 8.308030 6.913227 3.695754 2.431723 4.147046 3.090291 5.266624 4.484624 0.000000 2.170804 2.742129 4.165091 4.764064 5.464908 3.459132 2.183837 6.876189 3.900377 1.091864 2.164242 3.428448 2.727771 7.813768 2.770726 4.921218 5.218024 4.879440 5.568946 5.017884 5.715796 6.925050 7.450181 4.997566 0.000000 4.901748 2.642006 4.750516 4.716948 5.458185 3.458367 3.932731 6.850191 2.175404 3.445679 2.188830 1.098460 5.453392 7.813207 4.044543 6.205477 4.500855 5.537376 4.742897 5.746737 5.014517 7.419674 6.870952 2.489823 4.339722 0.000000 5.577262 5.693543 7.518127 3.053781 3.927534 2.914539 2.184891 4.769924 4.229551 3.247879 4.484274 4.871897 1.107310 5.954911 6.128833 8.318831 8.404206 2.366982 3.915975 3.628495 4.783058 4.338616 5.346525 5.007256 3.471733 5.948327 0.000000 5.637083 5.747693 7.586805 2.953588 3.095149 2.887632 2.189282 4.060320 4.224908 3.289738 4.524664 4.893520 1.106062 4.898073 6.191254 8.386791 8.475475 2.641322 4.045949 2.363026 3.879832 3.816333 4.905425 4.993390 3.530135 5.973811 1.777845 0.000000 4.316252 4.980789 6.478863 4.115847 4.657417 3.480399 2.173845 5.750325 4.613873 2.600926 4.018664 4.840154 1.102631 6.666545 5.097047 7.096589 7.552025 3.776891 5.114868 4.021351 5.310798 5.483395 6.492435 5.592719 2.335908 5.917818 1.783986 1.784843 0.000000 10.819480 10.039319 12.236826 4.782139 3.538055 6.079638 6.836045 2.204929 6.841375 8.110576 8.690752 8.112440 6.617524 1.105701 10.964799 13.324729 12.670156 4.909125 4.928379 3.820688 3.825811 2.531211 2.531986 6.617535 8.810921 8.798836 6.690992 5.752098 7.529721 0.000000 9.491561 8.933545 11.002007 4.287593 2.838907 5.300250 5.786543 2.197475 6.172282 6.964101 7.646401 7.287161 5.487826 1.106333 9.726782 11.995691 11.545386 4.457838 4.804442 2.615922 3.168987 2.548062 3.108714 6.199235 7.549407 8.060160 5.792357 4.505349 6.273450 1.787561 0.000000 9.885903 8.907169 11.080066 4.287855 2.840311 5.307265 6.156534 2.198300 5.814659 7.266572 7.640060 6.977195 6.273851 1.106426 9.892314 12.217413 11.400953 4.794125 4.456314 3.163922 2.623301 3.108945 2.549570 5.547603 8.037830 7.556374 6.586898 5.464775 7.178256 1.787523 1.785209 0.000000 3.244300 1.020347 2.488018 6.253305 6.982531 4.766753 4.532131 8.487198 3.920540 3.374583 2.066451 2.516321 5.879754 9.394508 2.085588 3.955429 2.333141 6.877167 6.550752 6.959727 6.670310 8.929764 8.709266 4.600835 3.739848 2.280358 6.505634 6.556414 5.924399 10.441659 9.422327 9.213676 0.000000 3.542472 4.366253 2.135773 9.933242 10.707597 8.430205 7.569316 12.215087 8.043455 6.166984 5.663604 6.755603 8.337111 13.104795 3.207130 1.107309 2.829639 10.227959 10.442344 10.385511 10.627846 12.420925 12.628172 8.906203 5.634435 6.752121 8.908628 9.154387 7.785672 14.161161 12.887076 13.089366 4.507866 0.000000 3.542771 4.354572 2.135933 9.912619 10.441246 8.418471 7.565510 11.974741 8.026383 6.164830 5.652253 6.737338 8.344353 12.678233 3.202382 1.107385 2.831603 10.311579 10.501978 10.023179 10.256316 12.272665 12.466952 8.886579 5.641591 6.729882 9.099263 8.991061 7.789828 13.765907 12.380505 12.575332 4.488184 1.801018 0.000000 2.252159 3.875135 2.090205 9.006816 9.646313 7.550558 6.509370 11.137374 7.405347 5.135788 4.959387 6.248134 7.085383 11.939339 2.479950 1.100543 3.428668 9.240077 9.668285 9.180327 9.643710 11.291346 11.674912 8.378322 4.410181 6.497447 7.753316 7.817272 6.416260 12.993996 11.609231 11.985946 4.368515 1.796782 1.797226 0.000000 4.104633 2.848373 2.153481 8.330687 8.879025 6.858261 6.545271 10.402820 5.988103 5.292002 4.135670 4.600371 7.795368 11.145906 2.909660 3.259466 1.110277 8.996615 8.650416 8.764000 8.446360 10.915028 10.664317 6.568931 5.388933 4.145416 8.522222 8.399655 7.677308 12.223566 11.099733 10.852968 2.215425 3.772849 3.307221 4.092883 0.000000 4.444757 3.874785 2.102006 9.635656 10.322446 8.125666 7.647052 11.849966 7.349184 6.295285 5.287739 5.944389 8.775618 12.675854 3.415098 2.535466 1.101481 10.181619 9.968048 10.172895 9.994043 12.266946 12.122263 7.989342 6.171701 5.551071 9.419984 9.500042 8.505604 13.748723 12.599648 12.459214 3.428991 2.565642 2.594447 3.605498 1.778304 0.000000 4.081985 2.812353 2.150692 8.293842 9.132093 6.811751 6.494697 10.619164 5.946677 5.243042 4.092980 4.562313 7.737557 11.571966 2.885823 3.280850 1.109812 8.840713 8.514033 9.121314 8.835292 11.022553 10.790610 6.530191 5.339207 4.115203 8.266572 8.524479 7.629331 12.609442 11.608224 11.388244 2.191836 3.346566 3.795721 4.104819 1.806923 1.777222 0.000000 C14H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,13,16,17,8,5,4,9,12,10,7,6,11,15,2,3,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39O1NNCCC3C3CC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s6;s7;s2s10;s9s11;s7;s8;s1s2s3;s3;s3;s4;s4;s5;s5;s8;s8;s9;s10;s12;s13;s13;s13;s14;s14;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2808218 0.1540351 0.1454455 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= 10731 NPrTT= 53724 LenC2= 9069 LenP2D= 28796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.45D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 203 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -730.044582609533 -729.965129611858 0.079452997675 -730.302500064543 -0.337370452686 -730.297860133367 0.004639931176 -730.393394151845 -0.095534018478 -730.462448660800 -0.069054508955 -730.463277245631 -0.000828584831 -730.463545092676 -0.000267847046 -730.463568663077 -0.000023570401 -730.463793075531 -0.000224412454 -730.463792020902 0.000001054629 -730.463793649954 -0.000001629052 -730.463793638642 0.000000011312 -730.463793691290 -0.000000052648 -730.463793692565 -0.000000001275 -730.463793692630 -0.000000000065 -730.463793692659 -0.000000000029 -730.463793693 17 7.266651490998e+02 -4.011909643301e+03 1.398410058071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607031. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.97D+02 1.43D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 9.59D+01 2.29D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.43D-01 4.27D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 8.46D-05 1.35D-03. 57 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.13D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.44D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 7.50D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 532 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.424 -3.778 164.566 11.921 1.790 108.796 387.618 -8.751 330.676 31.513 6.208 171.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2391.300S 2017-10-14T21:34:17.000+02:00 -18.71850 -14.03092 -14.02845 -10.01857 -9.94548 -9.94171 -9.92073 -9.90102 -9.89587 -9.89420 -9.89300 -9.88699 -9.88568 -9.88398 -9.88033 -9.87946 -9.87682 -0.95038 -0.85969 -0.84274 -0.76507 -0.71539 -0.69034 -0.67657 -0.66528 -0.64500 -0.62152 -0.60734 -0.56884 -0.54335 -0.52415 -0.50968 -0.50425 -0.48542 -0.45569 -0.42846 -0.42388 -0.41949 -0.40474 -0.39680 -0.37646 -0.37419 -0.37012 -0.36505 -0.36311 -0.35680 -0.35532 -0.35255 -0.34519 -0.33709 -0.32847 -0.32619 -0.31322 -0.30263 -0.30090 -0.28690 -0.28297 -0.27207 -0.27066 -0.24700 -0.20708 -0.20212 -0.19725 -0.17379 -0.02477 -0.02216 0.02638 0.04688 0.07213 0.08568 0.08974 0.09170 0.09557 0.10940 0.11159 0.11785 0.12573 0.12942 0.13344 0.13787 0.14723 0.15189 0.15606 0.16002 0.16384 0.16535 0.17338 0.17778 0.18260 0.18936 0.18996 0.19167 0.19829 0.20146 0.20554 0.20849 0.22346 0.23114 0.24028 0.24329 0.25158 0.25996 0.27121 0.27315 0.27369 0.27954 0.28337 0.28800 0.29238 0.29418 0.30167 0.31358 0.32011 0.32891 0.33864 0.34260 0.34337 0.35178 0.35867 0.37642 0.37735 0.38259 0.39068 0.39171 0.39466 0.40517 0.41300 0.41582 0.43111 0.43511 0.44367 0.45532 0.46269 0.47699 0.48954 0.49841 0.50176 0.51200 0.51948 0.54317 0.55371 0.56101 0.59407 0.61108 0.62384 0.63353 0.65112 0.65855 0.67171 0.70083 0.70747 0.73423 0.76823 0.79577 0.80494 0.81946 0.84557 0.86518 0.87841 0.89556 0.91425 0.93227 0.93459 0.94504 0.95893 0.98655 0.99877 1.01700 1.01807 1.02203 1.03044 1.05348 1.07102 1.08235 1.09224 1.09767 1.10475 1.11849 1.12164 1.13287 1.14715 1.15141 1.17177 1.19216 1.20762 1.21563 1.23415 1.25811 1.27437 1.30507 1.37522 1.38800 1.41589 1.45075 1.47994 1.51240 1.72973 22.33124 22.40613 22.52308 22.53427 22.56274 22.57677 22.60685 22.62988 22.65206 22.67265 22.68655 22.70678 22.74425 22.82101 31.49202 31.53297 41.57196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.319788 -0.505152 -0.165992 -0.557611 -0.365407 0.401920 0.333277 -0.341105 -0.421727 -0.553292 0.487728 -0.496334 -0.853286 -0.697295 0.298576 -0.632262 -0.670948 0.200547 0.204458 0.200531 0.204228 0.195008 0.193784 0.231337 0.311882 0.209922 0.227783 0.226486 0.243148 0.215107 0.211323 0.211103 0.320246 0.222402 0.222432 0.289669 0.234762 0.247225 0.235313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.319788 -0.184906 -0.165992 -0.152605 0.039353 0.401920 0.333277 0.047687 -0.190390 -0.241410 0.487728 -0.286411 -0.155868 -0.059763 0.298576 0.102241 0.046352 0.00000 7.43773836e-01 -1.43634120e+00 6.75489388e-02 2.67424078e+02 -3.77816598e+00 1.64566489e+02 1.19214378e+01 1.79045118e+00 1.08795509e+02 -0.0006 -0.0004 0.0002 0.8452 5.7979 9.5323 26.3285 30.8767 41.2283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8096 30.6827 40.7976 70.2279 75.6956 83.7775 106.8120 110.1811 119.5141 136.8927 152.6880 172.1256 202.3227 207.8347 231.1048 236.8966 245.4291 295.6666 309.7330 353.1446 376.1473 417.3256 425.3229 445.4858 465.5069 532.1742 551.4696 581.2960 598.4636 620.3634 702.7084 728.3692 733.3660 743.3548 784.9933 790.1684 814.6844 851.8346 896.5588 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