Gaussian 09 GINC-KIMIK2031 CBGUSER 000277632 EM64L-G09RevD.01 20-Mar-2018 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 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,10,8,7,6,13,14,9,5,3,4,2,1/E:(1,2)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s5;s6s7;s3;s5;s9;s9;s2;s1s13;s3;s4;s5;s6;s6;s7;s7;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21731.inp" -scrdir="/scratch/" chk=000277632.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 000277632 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 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 39 4 13 25 4 6 9 15 5 16 7 10 17 8 18 19 8 20 21 23 24 11 12 22 26 27 28 29 30 31 32 33 34 14 35 36 37 38 1.4347 0.9758 1.4944 1.4911 1.026 1.5563 1.5414 1.5543 1.1179 1.5613 1.1218 1.5411 1.5319 1.119 1.5322 1.1066 1.107 1.5327 1.107 1.1059 1.1069 1.1061 1.5359 1.5334 1.1223 1.0961 1.0965 1.0944 1.0953 1.0944 1.095 1.0943 1.0952 1.0959 1.5396 1.1114 1.1108 1.1036 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 14 4 4 13 4 4 4 6 6 9 2 2 2 3 3 5 4 4 4 7 7 10 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 23 3 3 3 11 11 12 5 5 5 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 2 2 2 14 14 35 1 1 1 13 13 37 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 39 13 25 25 6 9 15 9 15 15 3 5 16 5 16 16 7 10 17 10 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 23 24 23 24 24 11 12 22 12 22 22 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 110.6395 113.6474 110.1656 109.6833 109.3643 111.9624 108.0354 111.7863 108.1764 107.3564 108.7035 113.2164 107.3649 111.6308 107.9858 107.7224 109.7736 112.947 107.4725 111.2446 107.4852 107.6763 111.9245 109.4316 109.9536 109.856 109.6942 105.7968 112.0899 109.367 109.8353 109.6261 109.9026 105.8253 111.0028 110.0601 109.9035 109.9189 109.9149 105.9163 110.5624 113.1419 107.3459 110.4439 107.6628 107.4376 111.0939 111.5959 111.9487 107.0847 107.0225 107.8419 110.9291 111.5461 111.8663 107.405 107.2391 107.6272 112.143 110.9289 110.9087 107.3957 107.9348 107.3219 107.4157 114.0745 109.7141 109.5746 109.7644 106.2714 109.5224 109.9957 102.8743 112.0518 112.5048 109.503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 39 39 39 13 13 13 25 25 25 4 4 4 25 25 25 6 6 6 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 6 6 6 15 15 15 2 2 2 3 3 3 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 12 12 12 22 22 22 3 3 3 11 11 11 22 22 22 2 2 2 35 35 35 36 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 4 4 4 4 4 4 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 37 38 3 5 16 3 5 16 14 35 36 14 35 36 2 5 16 2 5 16 2 5 16 8 18 19 8 18 19 8 18 19 11 12 22 11 12 22 11 12 22 7 10 17 7 10 17 7 10 17 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 37 38 1 37 38 1 37 38 -68.0237 55.5438 172.1339 171.0099 -64.3315 54.4309 -65.4504 59.2082 177.9706 -162.3318 76.018 -43.0657 73.866 -47.7842 -166.8679 -177.9005 56.5107 -61.7204 -53.4348 -179.0236 62.7453 64.5723 -61.0165 -179.2476 -56.654 -178.676 65.5273 178.7774 56.7555 -59.0412 60.7845 -61.2374 -177.0342 168.8581 -66.6678 51.6858 -68.0352 56.4389 174.7925 50.4471 174.9211 -66.7253 -178.9859 -54.2112 64.4057 -55.9301 68.8446 -172.5385 62.4585 -172.7667 -54.1499 55.2451 -66.5506 177.7221 -70.5071 167.6971 51.9698 171.8456 50.0498 -65.6775 -174.2941 -54.8645 66.1191 -50.3238 69.1057 -169.9106 67.2076 -173.3629 -52.3792 56.6416 -65.2759 178.4478 178.4201 56.5026 -59.7737 -65.6879 172.3946 56.1183 -55.8919 66.1079 -177.6914 65.7554 -172.2448 -56.0441 -178.3307 -56.3309 59.8698 -175.7419 -56.0512 64.5638 58.2568 177.9475 -61.4375 -58.7651 60.9256 -178.4594 -64.2373 175.6831 56.5166 60.3012 -59.7784 -178.9449 177.4623 57.3827 -61.7837 -177.6964 59.9551 -63.9438 -53.2742 -175.6227 60.4785 63.0697 -59.2788 176.8223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 9045 NPrTT= 44325 LenC2= 8531 LenP2D= 28234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.34D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00245 0.00287 0.00306 0.00332 0.00400 0.00456 0.00466 0.00536 0.00602 0.01119 0.01562 0.01784 0.01972 0.03265 0.03540 0.03676 0.03869 0.04165 0.04225 0.04414 0.04619 0.04720 0.04790 0.04829 0.04843 0.04908 0.05144 0.05296 0.05352 0.05368 0.05451 0.05490 0.05519 0.05559 0.05574 0.05595 0.05693 0.05939 0.06058 0.07196 0.07994 0.08210 0.08343 0.08876 0.09195 0.10426 0.11731 0.12196 0.12312 0.12462 0.13926 0.14172 0.15368 0.15843 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16074 0.16336 0.16608 0.17181 0.17607 0.17697 0.18844 0.20217 0.22053 0.22506 0.23689 0.25827 0.26737 0.27242 0.28235 0.28466 0.28571 0.28761 0.28962 0.29114 0.29320 0.30066 0.30940 0.31411 0.31457 0.31707 0.31916 0.32480 0.32549 0.32918 0.32925 0.32948 0.33015 0.33032 0.33081 0.33118 0.33180 0.33417 0.34131 0.34146 0.34163 0.34218 0.34232 0.34307 0.34315 0.34423 0.35332 0.41926 0.44195 0.52353 RFO step: Lambda=-2.74770037D-07. 1 2 3 0.00195996 0.00000217 0.00000000 0.00000314 0.00000264 0.00000264 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 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.78279 1.87148 2.80453 2.78668 1.94607 2.94828 2.93658 2.95848 2.10686 2.97178 2.10184 2.93327 2.92614 2.09990 2.92096 2.09075 2.09691 2.91927 2.09837 2.09440 2.09480 2.09296 2.92517 2.92569 2.09373 2.08967 2.08801 2.09095 2.09049 2.09241 2.09083 2.09063 2.09030 2.08751 2.91422 2.10964 2.09773 2.09573 2.08679 1.90042 2.04256 1.94759 1.95440 1.91573 1.96765 1.87514 1.97701 1.87103 1.85074 1.92723 1.98687 1.85713 1.95680 1.87337 1.85454 1.92199 1.97664 1.86450 1.95816 1.87336 1.86279 1.96591 1.91471 1.90553 1.91675 1.89606 1.86184 1.95653 1.90224 1.91509 1.89502 1.93037 1.86184 1.93009 1.91467 1.91930 1.92097 1.91939 1.85816 1.94851 1.98459 1.84751 1.93116 1.88545 1.85980 1.92309 1.96678 1.94405 1.87522 1.87085 1.87986 1.92984 1.94414 1.95301 1.88042 1.87224 1.88096 1.95328 1.92223 1.94360 1.87415 1.89223 1.87530 1.92075 2.00457 1.87907 1.88700 1.90792 1.86220 1.95763 1.95254 1.81759 1.91341 1.92889 1.89093 -1.13070 1.02777 3.06627 3.02577 -1.03844 0.99817 -0.97411 1.24487 -3.00171 -2.85981 1.28941 -0.78179 1.14322 -0.99074 -3.06194 -3.09194 0.95572 -1.07449 -0.87035 -3.10587 1.14710 1.16235 -1.07318 -3.10339 -0.96737 -3.10815 1.14052 3.09948 0.95869 -1.07582 1.06412 -1.07666 -3.11118 2.98203 -1.10107 0.93458 -1.11241 1.08767 3.12333 0.93486 3.13494 -1.11259 3.11870 -0.95605 1.08969 -0.96096 1.24748 -2.98997 1.08058 -2.99417 -0.94843 0.96574 -1.13256 3.11777 -1.25304 2.93185 0.89900 2.98918 0.89089 -1.14196 3.09760 -1.09137 1.02368 -0.99643 1.09778 -3.07035 1.05086 -3.13811 -1.02306 0.98000 -1.14204 3.10313 3.11963 0.99760 -1.04042 -1.13330 3.02785 0.98983 -0.97638 1.14194 -3.09945 1.12612 -3.03875 -0.99696 -3.11979 -1.00147 1.04032 -2.98258 -0.89218 1.21467 1.07149 -3.12129 -1.01444 -0.95817 1.13224 -3.04410 -1.10594 3.09384 1.01521 1.10328 -0.98013 -3.05876 -3.13440 1.06538 -1.01325 -3.06138 1.04159 -1.04155 -0.85932 -3.03953 1.16051 1.16151 -1.01870 -3.10185 -0.00011 0.00004 0.00009 0.00013 0.00006 0.00000 -0.00005 -0.00011 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00003 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0.00101 0.00080 0.00077 0.00166 0.00145 0.00141 0.00056 0.00037 0.00041 0.00015 -0.00004 0.00000 0.00043 0.00024 0.00029 0.00012 0.00022 0.00018 0.00046 0.00055 0.00051 0.00025 0.00035 0.00031 0.00106 0.00074 0.00077 0.00069 0.00037 0.00040 0.00084 0.00052 0.00055 -0.00090 -0.00132 -0.00100 -0.00074 -0.00116 -0.00084 -0.00085 -0.00127 -0.00095 0.00055 0.00060 0.00040 0.00077 0.00082 0.00062 0.00057 0.00062 0.00042 -0.00176 -0.00172 -0.00169 -0.00218 -0.00213 -0.00211 -0.00199 -0.00195 -0.00192 -0.00012 -0.00008 -0.00012 -0.00020 -0.00016 -0.00020 -0.00009 -0.00005 -0.00009 -0.00020 -0.00030 -0.00021 -0.00037 -0.00048 -0.00038 -0.00009 -0.00020 -0.00010 0.00074 0.00080 0.00074 0.00127 0.00133 0.00127 0.00105 0.00111 0.00104 0.00225 0.00218 0.00220 0.00182 0.00175 0.00177 0.00213 0.00206 0.00207 0.00008 0.00011 0.00042 0.00012 0.00016 0.00047 0.00039 0.00042 0.00073 -0.00038 -0.00002 0.00030 0.00061 0.00011 0.00010 -0.00003 -0.00021 -0.00003 -0.00002 -0.00012 -0.00003 -0.00015 -0.00003 -0.00005 0.00004 0.00005 -0.00008 0.00003 0.00005 0.00004 0.00007 0.00009 -0.00018 -0.00003 0.00004 0.00008 0.00009 0.00005 0.00007 0.00004 0.00007 0.00004 0.00002 0.00012 -0.00008 -0.00008 0.00010 -0.00008 0.00022 -0.00041 -0.00052 -0.00058 -0.00012 -0.00017 0.00020 -0.00017 0.00017 0.00014 0.00013 0.00013 -0.00022 -0.00003 -0.00009 0.00004 -0.00035 0.00018 -0.00004 -0.00028 0.00017 0.00036 0.00008 -0.00002 -0.00003 -0.00011 0.00014 -0.00006 -0.00017 0.00002 0.00007 0.00021 -0.00010 -0.00002 0.00030 -0.00007 -0.00002 -0.00002 -0.00010 -0.00011 -0.00023 -0.00028 0.00008 0.00016 0.00015 0.00017 0.00001 -0.00009 0.00031 -0.00004 -0.00018 -0.00004 -0.00007 -0.00004 0.00001 0.00005 0.00004 0.00002 0.00013 0.00002 -0.00040 0.00003 0.00012 0.00012 0.00005 -0.00023 -0.00013 0.00031 -0.00008 0.00007 0.00026 0.00035 0.00018 -0.00046 -0.00012 -0.00018 0.00191 0.00176 0.00182 -0.00013 0.00005 0.00004 -0.00191 -0.00173 -0.00174 0.00222 0.00193 0.00208 0.00397 0.00369 0.00383 0.00066 0.00040 0.00041 0.00021 -0.00005 -0.00004 0.00041 0.00015 0.00017 0.00049 0.00059 0.00069 0.00094 0.00104 0.00114 0.00076 0.00086 0.00096 0.00111 0.00090 0.00101 0.00067 0.00046 0.00056 0.00086 0.00066 0.00076 -0.00117 -0.00169 -0.00117 -0.00090 -0.00142 -0.00090 -0.00099 -0.00151 -0.00099 0.00054 0.00037 0.00034 0.00079 0.00062 0.00059 0.00040 0.00023 0.00020 -0.00105 -0.00115 -0.00104 -0.00161 -0.00170 -0.00159 -0.00133 -0.00143 -0.00132 -0.00053 -0.00066 -0.00047 -0.00058 -0.00071 -0.00052 -0.00064 -0.00077 -0.00058 0.00002 0.00012 -0.00009 0.00008 0.00018 -0.00003 0.00013 0.00022 0.00002 0.00045 0.00044 0.00043 0.00088 0.00087 0.00086 0.00051 0.00050 0.00049 0.00245 0.00232 0.00242 0.00205 0.00192 0.00201 0.00240 0.00227 0.00236 -0.00063 -0.00092 -0.00033 -0.00067 -0.00097 -0.00038 -0.00046 -0.00075 -0.00016 2.78240 1.87145 2.80482 2.78729 1.94619 2.94839 2.93655 2.95828 2.10684 2.97176 2.10173 2.93324 2.92599 2.09987 2.92090 2.09079 2.09695 2.91918 2.09840 2.09445 2.09484 2.09303 2.92526 2.92550 2.09370 2.08971 2.08809 2.09103 2.09055 2.09248 2.09087 2.09070 2.09034 2.08753 2.91434 2.10955 2.09764 2.09583 2.08671 1.90065 2.04215 1.94708 1.95382 1.91561 1.96748 1.87534 1.97684 1.87120 1.85088 1.92736 1.98700 1.85691 1.95677 1.87328 1.85458 1.92164 1.97682 1.86446 1.95788 1.87353 1.86315 1.96599 1.91469 1.90550 1.91664 1.89619 1.86178 1.95636 1.90226 1.91516 1.89523 1.93026 1.86182 1.93039 1.91459 1.91928 1.92095 1.91929 1.85805 1.94828 1.98431 1.84759 1.93132 1.88560 1.85996 1.92311 1.96670 1.94436 1.87518 1.87067 1.87982 1.92977 1.94409 1.95301 1.88047 1.87229 1.88098 1.95341 1.92225 1.94320 1.87418 1.89235 1.87542 1.92080 2.00434 1.87894 1.88731 1.90785 1.86227 1.95789 1.95289 1.81776 1.91295 1.92876 1.89075 -1.12878 1.02954 3.06809 3.02564 -1.03839 0.99820 -0.97601 1.24314 -3.00345 -2.85760 1.29135 -0.77971 1.14719 -0.98705 -3.05811 -3.09128 0.95612 -1.07407 -0.87014 -3.10592 1.14707 1.16276 -1.07303 -3.10322 -0.96688 -3.10756 1.14121 3.10042 0.95974 -1.07468 1.06488 -1.07580 -3.11022 2.98314 -1.10017 0.93558 -1.11174 1.08813 3.12389 0.93572 3.13560 -1.11183 3.11753 -0.95773 1.08853 -0.96186 1.24606 -2.99087 1.07959 -2.99568 -0.94942 0.96627 -1.13219 3.11811 -1.25225 2.93247 0.89959 2.98959 0.89112 -1.14176 3.09655 -1.09252 1.02264 -0.99804 1.09608 -3.07194 1.04953 -3.13954 -1.02438 0.97946 -1.14270 3.10265 3.11905 0.99688 -1.04095 -1.13394 3.02708 0.98925 -0.97635 1.14206 -3.09954 1.12620 -3.03857 -0.99699 -3.11967 -1.00125 1.04034 -2.98214 -0.89174 1.21510 1.07237 -3.12042 -1.01358 -0.95766 1.13273 -3.04361 -1.10348 3.09617 1.01763 1.10532 -0.97821 -3.05675 -3.13200 1.06765 -1.01089 -3.06201 1.04067 -1.04189 -0.85999 -3.04049 1.16014 1.16105 -1.01945 -3.10201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000022 0.007226 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.164074e-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 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 39 4 13 25 4 6 9 15 5 16 7 10 17 8 18 19 8 20 21 23 24 11 12 22 26 27 28 29 30 31 32 33 34 14 35 36 37 38 1.4726 0.9903 1.4841 1.4746 1.0298 1.5602 1.554 1.5656 1.1149 1.5726 1.1122 1.5522 1.5484 1.1112 1.5457 1.1064 1.1096 1.5448 1.1104 1.1083 1.1085 1.1075 1.5479 1.5482 1.108 1.1058 1.1049 1.1065 1.1062 1.1073 1.1064 1.1063 1.1061 1.1047 1.5421 1.1164 1.1101 1.109 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 14 4 4 13 4 4 4 6 6 9 2 2 2 3 3 5 4 4 4 7 7 10 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 23 3 3 3 11 11 12 5 5 5 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 2 2 2 14 14 35 1 1 1 13 13 37 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 39 13 25 25 6 9 15 9 15 15 3 5 16 5 16 16 7 10 17 10 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 23 24 23 24 24 11 12 22 12 22 22 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 108.8863 117.0301 111.5888 111.9787 109.7632 112.7378 107.4374 113.2743 107.2024 106.0394 110.4219 113.8393 106.4058 112.1163 107.3363 106.2573 110.1218 113.2529 106.8278 112.1943 107.3356 106.7299 112.6382 109.7049 109.1788 109.822 108.6361 106.6753 112.1007 108.9906 109.7266 108.5766 110.6019 106.6755 110.5859 109.7024 109.9675 110.0632 109.9729 106.4645 111.6415 113.7087 105.8545 110.6476 108.0285 106.5586 110.1852 112.6884 111.3859 107.4423 107.1916 107.7081 110.5716 111.3907 111.8991 107.7399 107.2717 107.7711 111.9148 110.1355 111.3604 107.3809 108.4167 107.4467 110.051 114.8534 107.6627 108.117 109.3159 106.6962 112.1641 111.8722 104.1402 109.6306 110.517 108.3426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 39 39 39 13 13 13 25 25 25 4 4 4 25 25 25 6 6 6 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 6 6 6 15 15 15 2 2 2 3 3 3 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 12 12 12 22 22 22 3 3 3 11 11 11 22 22 22 2 2 2 35 35 35 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 4 4 4 4 4 4 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 37 38 3 5 16 3 5 16 14 35 36 14 35 36 2 5 16 2 5 16 2 5 16 8 18 19 8 18 19 8 18 19 11 12 22 11 12 22 11 12 22 7 10 17 7 10 17 7 10 17 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 37 38 1 37 38 1 37 -64.7842 58.887 175.6843 173.3638 -59.4984 57.1908 -55.8121 71.3256 -171.9851 -163.8551 73.8779 -44.793 65.5019 -56.7652 -175.4361 -177.155 54.759 -61.5636 -49.8671 -177.9532 65.7242 66.5975 -61.4886 -177.8112 -55.426 -178.0839 65.3468 177.587 54.9291 -61.6402 60.9697 -61.6882 -178.2575 170.8576 -63.0869 53.5473 -63.7364 62.3191 178.9533 53.5635 179.619 -63.7468 178.6883 -54.7774 62.4347 -55.0591 71.4752 -171.3127 61.9126 -171.5531 -54.341 55.3326 -64.8909 178.6352 -71.7937 167.9828 51.509 171.2676 51.0441 -65.4298 177.4793 -62.531 58.6525 -57.0912 62.8984 -175.9181 60.2098 -179.8005 -58.6171 56.1496 -65.4342 177.796 178.7418 57.158 -59.6118 -64.9335 173.4828 56.7129 -55.9422 65.4285 -177.5854 64.5219 -174.1075 -57.1213 -178.7509 -57.3803 59.6059 -170.8895 -51.1182 69.5953 61.3919 -178.8367 -58.1232 -54.8989 64.8724 -174.414 -63.3655 177.2642 58.1674 63.213 -56.1573 -175.2541 -179.588 61.0417 -58.0551 -175.4044 59.6789 -59.6766 -49.2353 -174.1521 66.4925 66.5495 -58.3673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 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0.86543 0.86146 0.09280 0.03502 -0.00358 1.17426 0.81416 0.72037 0.64048 0.89541 0.87019 0.90553 0.17277 0.08738 0.19986 1.17429 0.81418 0.72215 0.63860 0.86000 0.90487 0.89802 0.05744 0.17873 0.19248 1.17426 0.81422 0.72083 0.63194 0.88549 0.87040 0.91181 0.13119 0.08657 0.20225 1.17432 0.81411 0.72124 0.57361 0.89940 0.85513 0.85944 0.04534 0.06252 0.01576 1.17421 0.81429 0.72370 0.69975 0.92288 0.91797 0.88580 0.23915 0.25509 0.15549 1.17423 0.81426 0.72549 0.69417 0.89640 0.91525 0.90782 0.18037 0.23107 0.21747 1.17422 0.81429 0.72570 0.69186 0.92263 0.91621 0.88448 0.24862 0.23757 0.15569 1.17435 0.81423 0.73484 0.62096 0.81476 0.91068 0.90312 0.05025 0.16860 0.18934 1.17442 0.81416 0.74751 0.60177 0.73627 0.92408 0.92526 0.05577 0.15454 0.20852 0.51526 0.29565 0.51466 0.26147 0.51663 0.27757 0.51714 0.27353 0.51596 0.27528 0.51566 0.28496 0.51581 0.28687 0.50802 0.25916 0.51618 0.27741 0.51570 0.28679 0.50954 0.24565 0.51419 0.25814 0.51604 0.26220 0.51704 0.26566 0.51564 0.26796 0.51684 0.26950 0.51709 0.27147 0.51738 0.26471 0.51553 0.27005 0.51742 0.25617 0.51394 0.27503 0.51532 0.28650 0.51657 0.27748 0.51676 0.27607 0.49773 0.16832 1.3703 0.7933 0.9626 1.8530 -103.6614 -90.5623 -85.2825 0.7447 -5.9557 -1.6540 -10.4926 2.6064 7.8862 0.7447 -5.9557 -1.6540 79.5606 5.1619 9.0916 -5.9651 4.7544 38.5549 -19.5227 -0.0160 4.7066 6.3619 -3413.1000 -1622.0489 -448.7428 -72.1608 -210.5601 -48.4143 -9.9122 -44.9487 0.1194 -760.2781 -481.0157 -363.3021 -39.3518 -19.2088 0.2003 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 0 174.13449999999995 AuxInfo=1/0/N:11,12,10,8,7,6,13,14,9,5,3,4,2,1/E:(1,2)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s5;s6s7;s3;s5;s9;s9;s2;s1s13;s3;s4;s5;s6;s6;s7;s7;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784461 0.000000 6.263607 2.500496 0.000000 5.010764 1.484091 1.560165 0.000000 5.512243 2.561675 2.598965 1.572600 0.000000 7.530189 3.861871 1.553973 2.547258 2.995400 0.000000 6.933204 3.904818 3.009618 2.561631 1.552218 2.540630 0.000000 7.884366 4.393211 2.579366 2.996206 2.569075 1.545703 1.544809 0.000000 6.380177 2.937604 1.565562 2.602546 4.001848 2.605458 4.481433 3.982783 0.000000 5.814603 3.064024 3.238292 2.606427 1.548448 3.805993 2.573506 3.195516 4.637332 0.000000 7.764200 4.327741 2.575765 3.966536 5.167025 3.139318 5.432204 4.534209 1.547934 5.563397 0.000000 6.517498 3.567962 2.607124 3.166011 4.623297 3.165268 4.929435 4.603117 1.548207 5.621648 2.546206 0.000000 2.502032 1.474650 3.867989 2.523152 3.108025 5.063233 4.525412 5.388936 4.294699 3.640607 5.744422 4.608136 0.000000 1.472587 2.472280 4.929249 3.833568 4.594031 6.286345 6.034681 6.784105 4.961139 4.911781 6.309681 5.229665 1.542138 0.000000 6.512234 2.776478 1.114904 2.172468 2.820698 2.163938 3.359919 2.799758 2.158362 2.879705 2.713391 3.525038 4.188241 5.158001 0.000000 5.072726 2.090944 2.169186 1.112247 2.165524 2.762125 2.765050 3.331191 2.860957 3.520767 4.315337 2.835178 2.727279 4.020187 3.077225 0.000000 4.964827 2.803282 3.523997 2.172480 1.111219 3.945708 2.161502 3.499862 4.768478 2.150143 6.070742 5.173324 2.781170 4.304931 3.840797 2.410865 0.000000 8.418465 4.679270 2.190501 3.510346 4.004317 1.106375 3.500845 2.184735 2.812822 4.586201 2.753558 3.466837 5.987504 7.104513 2.501972 3.776547 5.006502 0.000000 7.599812 4.160887 2.186111 2.820218 3.396730 1.109636 2.806962 2.171791 2.858626 4.522477 3.547399 2.827838 5.201217 6.426264 3.085230 2.574587 4.135286 1.777615 0.000000 6.984894 4.195549 3.402906 2.826994 2.182694 2.802664 1.110410 2.170803 4.669059 3.513570 5.723390 4.757473 4.656968 6.166688 4.035380 2.570179 2.421914 3.807265 2.611498 0.000000 7.481351 4.736295 4.023387 3.526548 2.190678 3.509070 1.108310 2.195378 5.538739 2.754698 6.423563 6.037504 5.192051 6.713957 4.195362 3.776837 2.527688 4.352690 3.816591 1.779789 0.000000 5.621475 2.470067 2.150883 2.737008 4.197156 3.518216 5.010851 4.727980 1.107953 4.652594 2.164540 2.145281 3.776044 4.164582 2.451532 3.129772 4.847839 3.811214 3.829953 5.263629 6.025737 0.000000 8.157079 4.631121 2.870502 3.425652 2.864032 2.184798 2.188651 1.108521 4.299765 2.910482 4.647345 5.217081 5.696856 7.026959 2.638023 4.038358 3.881504 2.501890 3.089712 3.092824 2.521000 4.931365 0.000000 8.864526 5.436590 3.533449 3.995576 3.525470 2.187481 2.186764 1.107549 4.787483 4.182089 5.182068 5.221497 6.379534 7.801190 3.811496 4.141846 4.325570 2.521226 2.485828 2.487162 2.533282 5.643834 1.775224 0.000000 4.083715 1.029817 2.697557 2.094692 2.889119 4.153096 4.281139 4.607155 3.153099 2.852488 4.297453 4.130924 2.090895 2.751303 2.545474 2.969638 3.287683 4.832454 4.678487 4.790191 5.017868 2.538152 4.599151 5.702413 0.000000 6.425559 4.071510 4.223307 3.559217 2.191383 4.532994 2.802501 3.586919 5.684497 1.105805 6.570003 6.611294 4.418227 5.706159 3.875725 4.338081 2.484794 5.299743 5.210817 3.753034 2.525508 5.750707 3.233709 4.396192 3.895695 0.000000 6.563139 3.447483 2.979674 2.916259 2.222256 3.483035 2.885919 2.937113 4.359871 1.104925 5.007084 5.545347 4.346778 5.507417 2.310432 3.930098 3.099386 4.038256 4.399085 3.927335 3.135993 4.453567 2.337650 3.926525 3.046437 1.782174 0.000000 5.023834 2.747944 3.660338 2.866953 2.207150 4.562642 3.538912 4.196196 4.828101 1.106481 5.819792 5.845324 3.116007 4.174635 3.244888 3.816845 2.492614 5.330526 5.248277 4.356816 3.770212 4.583241 3.918828 5.227152 2.334459 1.780559 1.785749 0.000000 8.017799 4.899215 3.533678 4.773368 6.096971 4.182210 6.454460 5.617955 2.196193 6.500253 1.106242 2.810308 6.238102 6.570579 3.691365 5.034107 6.930680 3.796876 4.450355 6.679265 7.471157 2.474688 5.751760 6.247901 4.866642 7.541968 5.979456 6.639666 0.000000 7.967522 4.481513 2.773746 4.198137 5.201712 3.411396 5.532769 4.562846 2.207345 5.285397 1.107257 3.519525 5.944973 6.501164 2.444892 4.789402 6.180643 2.950120 4.098412 6.022884 6.421443 2.552643 4.407139 5.269159 4.203428 6.261502 4.566129 5.510489 1.787801 0.000000 8.591092 5.051361 2.927649 4.399673 5.461020 2.907821 5.410455 4.316663 2.213102 5.973030 1.106419 2.804392 6.450736 7.164125 3.192254 4.614402 6.399668 2.236367 3.194501 5.620093 6.378864 3.102065 4.516908 4.746713 5.122850 6.895506 5.384208 6.403993 1.781778 1.788298 0.000000 7.406966 4.352668 2.915525 3.611070 4.864706 2.888299 4.816560 4.332209 2.213458 5.969336 2.845406 1.106313 5.380062 6.167897 3.894274 3.154873 5.455078 3.070363 2.281341 4.521581 5.904284 3.089565 5.067043 4.734313 4.943002 6.871760 5.852072 6.372996 3.226278 3.855212 2.654704 0.000000 6.865529 4.277480 3.557108 4.143873 5.655214 4.176769 6.030479 5.658168 2.190784 6.574969 2.761500 1.106138 5.247576 5.590556 4.337661 3.837955 6.173825 4.310619 3.857712 5.855067 7.137973 2.485414 6.216034 6.254064 4.763524 7.600843 6.460298 6.697988 2.569025 3.793705 3.093202 1.782858 0.000000 5.687430 3.115293 2.866038 2.833657 4.286709 3.529363 4.734565 4.762952 2.205240 5.431115 3.515497 1.104665 3.871759 4.515288 3.860831 2.233862 4.616334 4.109123 3.077368 4.433818 5.822278 2.483204 5.464846 5.427633 3.890633 6.384189 5.573546 5.578284 3.802616 4.380247 3.844638 1.793433 1.782282 0.000000 2.659551 2.191967 4.399341 2.980877 2.987067 5.479227 4.455588 5.498932 5.103835 3.242220 6.498332 5.549429 1.116372 2.166834 4.560039 3.323885 2.442520 6.442079 5.711572 4.701805 4.901920 4.642287 5.702836 6.481121 2.510634 3.807186 4.121896 2.603829 7.088592 6.570971 7.171181 6.239454 6.268293 4.847615 0.000000 2.809946 2.097664 4.087266 2.657364 3.257413 5.063892 4.439335 5.413898 4.478266 4.177502 6.010215 4.434976 1.110069 2.177829 4.655201 2.394056 2.751963 6.054430 4.967707 4.302707 5.140114 4.140510 5.920840 6.294928 2.978404 4.874757 4.940745 3.880510 6.499587 6.381628 6.591698 5.091319 5.102990 3.519750 1.786227 0.000000 2.148308 2.721571 4.920883 4.022470 5.082623 6.286034 6.411949 7.014290 4.619403 5.572457 5.935819 4.678939 2.181109 1.109015 5.276088 4.047553 4.904807 7.030427 6.320098 6.442207 7.215984 3.784538 7.339305 7.998070 3.118939 6.461110 6.054814 4.947016 6.042208 6.264725 6.799169 5.674696 4.860284 3.968808 3.088360 2.499556 0.000000 2.045108 2.733132 5.106228 4.195927 4.889136 6.561272 6.399345 7.030992 5.136099 4.872890 6.323599 5.676734 2.188914 1.104280 5.102107 4.630352 4.742645 7.290384 6.868256 6.703244 7.034080 4.223285 7.105787 8.100614 2.582706 5.677747 5.346963 3.986417 6.560903 6.342770 7.264550 6.661217 5.996801 5.133153 2.549831 3.099274 1.794477 0.000000 0.990343 4.080709 6.456072 5.132067 5.644521 7.607647 6.948999 7.974478 6.558713 6.177132 8.012616 6.475192 2.723564 2.023218 6.855980 4.980561 4.994109 8.541449 7.536368 6.844552 7.510870 5.902794 8.371532 8.888503 4.587391 6.758616 6.984276 5.514088 8.267604 8.333015 8.762970 7.294458 6.828230 5.538792 2.966584 2.620725 2.410056 2.877744 0.000000 0.7756775 0.4210434 0.3092307 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 187 187 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44325 LenC2= 8517 LenP2D= 28109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.42D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 187 187 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -601.009744898903 -601.114488953002 -0.104744054099 -601.396432107536 -0.281943154534 -601.399596363931 -0.003164256395 -601.403426390585 -0.003830026654 -601.403510857920 -0.000084467334 -601.403521908189 -0.000011050269 -601.403587516124 -0.000065607935 -601.403587665653 -0.000000149529 -601.403587862572 -0.000000196919 -601.403587905052 -0.000000042480 -601.403587908084 -0.000000003032 -601.403587908135 -0.000000000051 -601.403587908158 -0.000000000024 -601.403587908155 0.000000000004 -601.403587908 15 5.985537494237e+02 -3.405858351305e+03 1.202266984105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39098580e-01 3.12098706e-01 3.78710088e-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 33 34 35 36 37 38 39 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 1 1 1 1 1 1 1 1 -0.028612642 0.005391799 -0.003173055 -0.002918411 0.007324186 0.018402282 -0.003285558 -0.001396315 0.003870368 -0.000377229 -0.005269499 -0.005479939 -0.005753767 0.002416066 0.009446687 0.006538878 -0.001252472 -0.003151624 -0.000656405 0.005667329 0.004075317 0.006580827 0.003746037 0.001201570 -0.006494015 -0.004635177 -0.010029649 0.000842682 -0.000164183 -0.002729289 -0.000506681 -0.001879920 0.000396836 -0.003732262 -0.000098484 0.001094890 0.007427518 -0.010494598 -0.010255791 0.001952600 0.004342105 -0.000937551 -0.000020463 -0.001412162 0.002846142 -0.000427065 0.001559784 -0.007180032 0.003616051 -0.001241291 -0.002405596 0.000788685 0.000768784 -0.000050316 -0.001745914 0.001553994 0.001010539 0.000755812 -0.001990474 0.001855002 -0.000795141 0.001929893 -0.000352933 0.006322136 0.004931443 0.004487938 0.000003810 -0.000360214 -0.001194134 0.000783483 0.000827205 0.000751639 0.001316093 -0.000790558 -0.005002199 -0.000047940 0.006123096 0.000867708 0.003271443 -0.001367172 -0.003975262 -0.006654183 -0.001946947 -0.003496071 -0.000225439 -0.007257672 0.000089248 -0.000414390 0.002983619 -0.007740090 0.006598382 0.001478021 0.002918200 0.006407059 0.001263413 0.003178360 -0.000367939 -0.006843543 -0.000675837 -0.004633466 0.001221618 0.004052935 -0.002621248 0.000451399 -0.001066830 0.002412767 -0.002356697 -0.001805126 0.008133615 -0.001483577 -0.001571635 0.006735176 -0.000515265 0.000109099 -0.000196859 -0.001223570 0.011618200 0.028612642 0.005112865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -601.409965144334 -601.410054310865 -0.000089166531 -601.410052583079 0.000001727786 -601.410231231853 -0.000178648774 -601.410231555472 -0.000000323619 -601.410231566740 -0.000000011269 -601.410231634149 -0.000000067409 -601.410231636304 -0.000000002155 -601.410231636375 -0.000000000071 -601.410231636383 -0.000000000009 -601.410231636415 -0.000000000032 -601.410231636 11 5.981397977012e+02 -3.388246828697e+03 1.193694894919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 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= 18145 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 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 -18.755230 -13.977104 -9.937113 -9.918809 -9.918131 -9.894484 -9.891517 -9.887163 -9.886365 -9.885525 -9.882895 -9.880887 -9.872773 -9.870362 -0.920339 -0.822619 -0.746545 -0.710967 -0.676236 -0.661729 -0.627952 -0.606052 -0.600279 -0.557882 -0.547633 -0.526441 -0.486960 -0.476255 -0.447550 -0.433140 -0.414202 -0.407440 -0.396759 -0.389725 -0.383079 -0.369351 -0.367621 -0.353514 -0.350560 -0.342199 -0.339681 -0.326395 -0.321780 -0.311723 -0.306037 -0.299755 -0.293566 -0.291044 -0.277316 -0.275611 -0.270058 -0.258187 -0.249802 -0.245489 -0.215114 -0.164285 0.036204 0.063434 0.077591 0.079649 0.089744 0.099333 0.111442 0.115999 0.118117 0.125895 0.128785 0.132446 0.139512 0.141065 0.148287 0.151777 0.156069 0.158557 0.166861 0.173143 0.178532 0.180648 0.181893 0.188041 0.192671 0.195202 0.196549 0.208067 0.211271 0.214661 0.221212 0.227903 0.231243 0.232729 0.240006 0.242657 0.249324 0.268625 0.278732 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 1.13238 0.85949 0.94839 0.90515 1.06113 1.33502 1.03452 0.36685 0.53941 0.25840 1.15931 0.83099 0.82317 0.79678 0.89882 1.21066 0.94556 0.08177 0.47589 0.11009 1.17436 0.81400 0.71941 0.60953 0.85112 0.86650 0.88684 0.02099 0.00004 0.10944 1.17440 0.81401 0.72461 0.61566 0.81876 0.85797 0.89412 0.02802 0.04892 0.19727 1.17435 0.81406 0.71905 0.60227 0.88776 0.86018 0.85702 0.07489 0.04288 0.00211 1.17428 0.81418 0.72031 0.64885 0.89167 0.86410 0.90355 0.17480 0.08528 0.20050 1.17431 0.81420 0.72163 0.64753 0.85474 0.90321 0.89421 0.05945 0.17624 0.18254 1.17429 0.81423 0.72101 0.63554 0.88210 0.86395 0.90993 0.13222 0.08606 0.20049 1.17434 0.81411 0.72185 0.57652 0.89525 0.85016 0.85974 0.02992 0.05958 0.03008 1.17424 0.81432 0.72225 0.70673 0.91640 0.91001 0.87952 0.24253 0.24885 0.15850 1.17427 0.81429 0.72365 0.70595 0.88910 0.90865 0.90191 0.17818 0.22953 0.22110 1.17425 0.81431 0.72400 0.70158 0.91794 0.90760 0.87803 0.25294 0.22756 0.15938 1.17433 0.81427 0.73392 0.61489 0.81455 0.90911 0.90959 0.04525 0.16567 0.19091 1.17444 0.81417 0.74401 0.61413 0.72213 0.91518 0.93512 0.05170 0.15019 0.21658 0.51624 0.29571 0.51826 0.26039 0.51955 0.27863 0.51677 0.27059 0.51443 0.28651 0.51405 0.29266 0.51437 0.29049 0.51487 0.26447 0.51504 0.28381 0.51483 0.28832 0.50584 0.24947 0.51080 0.26840 0.51266 0.26835 0.51170 0.27504 0.51118 0.27612 0.51168 0.27945 0.51215 0.27717 0.51228 0.27681 0.51134 0.28002 0.51317 0.25530 0.51246 0.28195 0.51580 0.28631 0.51338 0.28146 0.51685 0.27699 0.49167 0.17527 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 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 H H H -0.440720 -0.333046 -0.052229 -0.173739 -0.034563 -0.477511 -0.428050 -0.419816 -0.011560 -0.773346 -0.746622 -0.757586 -0.372502 -0.337656 0.188052 0.221348 0.201825 0.212634 0.199060 0.193286 0.195137 0.220657 0.201152 0.196854 0.244693 0.220799 0.218992 0.213258 0.212698 0.208869 0.210674 0.210903 0.208642 0.231531 0.205596 0.197892 0.205167 0.206163 0.333063 0.00000 5.84023085e-01 2.78697611e-01 3.63095977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4844 0.7084 0.9229 1.8860 -103.9644 -91.0299 -85.4940 0.0841 -6.6456 -0.5765 -10.4682 2.4662 8.0021 0.0841 -6.6456 -0.5765 81.7245 4.9525 8.9709 -3.8347 8.4458 43.6043 -18.4934 -0.7261 3.7797 4.5965 -3496.7511 -1663.5144 -440.5186 -86.9409 -236.0614 -48.6210 -4.3330 -39.4320 2.1447 -790.2027 -494.3412 -369.7270 -32.7903 -14.8394 1.4838 0 -601.4102316 3.269E-9 4.185E-5 -7.7828845,1.8335408,5.9493437,0.062544,-4.9408148,-0.4286216 C01 [X(C12H25N1O1)] 0.5840231 0.2786976 0.363096 @ 0.000078457 -0.000054266 -0.000104595 0.000039450 -0.000189949 -0.000008998 0.000030840 -0.000033150 -0.000015289 0.000078974 0.000062929 0.000086890 -0.000050675 0.000016484 -0.000012895 -0.000011156 -0.000015468 -0.000013669 0.000025452 0.000011392 0.000008086 -0.000037865 -0.000012726 -0.000001436 -0.000070971 -0.000026764 0.000002841 0.000043574 -0.000016713 0.000059464 0.000026751 0.000027872 -0.000000213 0.000005832 0.000054878 -0.000024697 -0.000145624 0.000112925 0.000086385 -0.000175486 0.000029270 0.000018713 0.000008615 -0.000000568 -0.000014461 -0.000010383 -0.000011555 -0.000025184 0.000011435 -0.000019296 0.000003467 0.000007642 -0.000005436 -0.000007428 -0.000007548 -0.000022839 0.000027318 -0.000013185 -0.000017062 0.000015273 -0.000001975 0.000001698 0.000001496 0.000005131 0.000032991 0.000009212 -0.000004901 -0.000003249 -0.000005239 0.000004547 0.000004397 0.000019436 0.000010814 0.000063710 -0.000058177 -0.000014118 0.000020998 0.000010312 0.000029708 -0.000003707 -0.000014967 -0.000024222 0.000003914 -0.000023657 -0.000009270 -0.000015787 -0.000001730 -0.000001184 0.000024556 -0.000023663 0.000022520 0.000015309 0.000015030 0.000029639 0.000016214 0.000018995 0.000011025 -0.000022683 -0.000018319 -0.000022821 0.000010916 -0.000016537 0.000035823 -0.000012339 -0.000007253 0.000021352 -0.000011519 -0.000033736 0.000045248 -0.000032234 -0.000013405 0.000010709 0.000002236 0.000026605 0.000017845 0.000014622 0.000036026 174.13449999999995 AuxInfo=1/0/N:11,12,10,8,7,6,13,14,9,5,3,4,2,1/E:(1,2)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s5;s6s7;s3;s5;s9;s9;s2;s1s13;s3;s4;s5;s6;s6;s7;s7;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000277632 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,10,8,7,6,13,14,9,5,3,4,2,1/E:(1,2)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s5;s6s7;s3;s5;s9;s9;s2;s1s13;s3;s4;s5;s6;s6;s7;s7;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22323.inp" -scrdir="/scratch/" chk=000277632-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 000277632 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 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 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 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| 0.000370 0.000090 0.050484 0.014049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.856139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.0019009678 190 436 190 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 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 0 174.13449999999995 AuxInfo=1/0/N:11,12,10,8,7,6,13,14,9,5,3,4,2,1/E:(1,2)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s5;s6s7;s3;s5;s9;s9;s2;s1s13;s3;s4;s5;s6;s6;s7;s7;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.784460 0.000000 6.263607 2.500497 0.000000 5.010764 1.484092 1.560165 0.000000 5.512243 2.561676 2.598965 1.572599 0.000000 7.530190 3.861872 1.553973 2.547258 2.995401 0.000000 6.933205 3.904819 3.009618 2.561632 1.552218 2.540630 0.000000 7.884366 4.393211 2.579366 2.996206 2.569075 1.545703 1.544809 0.000000 6.380176 2.937604 1.565562 2.602546 4.001847 2.605458 4.481433 3.982783 0.000000 5.814604 3.064024 3.238292 2.606426 1.548448 3.805993 2.573506 3.195516 4.637331 0.000000 7.764200 4.327741 2.575766 3.966536 5.167025 3.139318 5.432204 4.534210 1.547935 5.563396 0.000000 6.517498 3.567962 2.607124 3.166011 4.623297 3.165268 4.929436 4.603117 1.548207 5.621648 2.546206 0.000000 2.502032 1.474649 3.867989 2.523152 3.108025 5.063233 4.525413 5.388936 4.294698 3.640607 5.744422 4.608135 0.000000 1.472586 2.472280 4.929249 3.833569 4.594032 6.286345 6.034682 6.784106 4.961139 4.911781 6.309681 5.229665 1.542138 0.000000 6.512234 2.776478 1.114904 2.172468 2.820698 2.163938 3.359919 2.799759 2.158362 2.879704 2.713392 3.525038 4.188241 5.158001 0.000000 5.072725 2.090944 2.169186 1.112246 2.165524 2.762125 2.765050 3.331191 2.860956 3.520766 4.315337 2.835178 2.727279 4.020187 3.077225 0.000000 4.964827 2.803283 3.523997 2.172480 1.111219 3.945709 2.161502 3.499862 4.768478 2.150144 6.070742 5.173324 2.781170 4.304931 3.840797 2.410865 0.000000 8.418465 4.679270 2.190501 3.510345 4.004316 1.106374 3.500844 2.184735 2.812822 4.586200 2.753559 3.466837 5.987504 7.104513 2.501972 3.776547 5.006502 0.000000 7.599812 4.160887 2.186110 2.820217 3.396729 1.109636 2.806962 2.171791 2.858626 4.522476 3.547399 2.827838 5.201216 6.426264 3.085230 2.574587 4.135286 1.777614 0.000000 6.984894 4.195549 3.402906 2.826994 2.182694 2.802665 1.110410 2.170803 4.669060 3.513570 5.723391 4.757473 4.656969 6.166689 4.035381 2.570179 2.421914 3.807265 2.611498 0.000000 7.481351 4.736295 4.023386 3.526548 2.190677 3.509070 1.108309 2.195378 5.538739 2.754697 6.423563 6.037504 5.192051 6.713957 4.195361 3.776837 2.527688 4.352690 3.816591 1.779789 0.000000 5.621475 2.470067 2.150883 2.737008 4.197157 3.518216 5.010852 4.727980 1.107953 4.652594 2.164539 2.145281 3.776044 4.164583 2.451532 3.129772 4.847840 3.811214 3.829953 5.263630 6.025737 0.000000 8.157079 4.631121 2.870502 3.425652 2.864032 2.184798 2.188651 1.108522 4.299765 2.910481 4.647346 5.217081 5.696856 7.026959 2.638023 4.038359 3.881504 2.501890 3.089713 3.092824 2.521000 4.931366 0.000000 8.864526 5.436590 3.533448 3.995575 3.525469 2.187481 2.186763 1.107548 4.787483 4.182088 5.182068 5.221497 6.379533 7.801190 3.811495 4.141846 4.325570 2.521226 2.485828 2.487162 2.533282 5.643834 1.775224 0.000000 4.083715 1.029817 2.697557 2.094692 2.889119 4.153096 4.281140 4.607154 3.153098 2.852488 4.297452 4.130923 2.090894 2.751303 2.545474 2.969637 3.287683 4.832453 4.678486 4.790191 5.017867 2.538153 4.599150 5.702412 0.000000 6.425560 4.071511 4.223307 3.559217 2.191384 4.532995 2.802502 3.586920 5.684497 1.105806 6.570003 6.611295 4.418227 5.706159 3.875725 4.338081 2.484794 5.299744 5.210817 3.753035 2.525508 5.750707 3.233709 4.396192 3.895696 0.000000 6.563139 3.447483 2.979674 2.916258 2.222256 3.483035 2.885919 2.937112 4.359870 1.104925 5.007084 5.545347 4.346777 5.507417 2.310431 3.930097 3.099386 4.038256 4.399084 3.927335 3.135993 4.453567 2.337650 3.926525 3.046437 1.782174 0.000000 5.023834 2.747944 3.660338 2.866953 2.207151 4.562643 3.538913 4.196196 4.828101 1.106482 5.819792 5.845324 3.116007 4.174634 3.244888 3.816845 2.492614 5.330525 5.248276 4.356816 3.770212 4.583241 3.918828 5.227152 2.334459 1.780559 1.785749 0.000000 8.017798 4.899214 3.533677 4.773367 6.096970 4.182209 6.454460 5.617955 2.196192 6.500252 1.106241 2.810307 6.238101 6.570579 3.691365 5.034106 6.930680 3.796876 4.450355 6.679265 7.471156 2.474687 5.751761 6.247901 4.866641 7.541969 5.979455 6.639666 0.000000 7.967522 4.481513 2.773746 4.198137 5.201712 3.411396 5.532770 4.562846 2.207345 5.285396 1.107256 3.519525 5.944972 6.501164 2.444893 4.789402 6.180644 2.950120 4.098412 6.022884 6.421444 2.552643 4.407140 5.269159 4.203428 6.261503 4.566129 5.510489 1.787800 0.000000 8.591092 5.051361 2.927649 4.399673 5.461020 2.907821 5.410455 4.316663 2.213102 5.973029 1.106420 2.804392 6.450735 7.164125 3.192254 4.614402 6.399668 2.236367 3.194501 5.620093 6.378864 3.102065 4.516908 4.746712 5.122850 6.895506 5.384208 6.403992 1.781778 1.788298 0.000000 7.406966 4.352668 2.915525 3.611070 4.864706 2.888299 4.816560 4.332210 2.213458 5.969336 2.845406 1.106312 5.380061 6.167897 3.894274 3.154873 5.455079 3.070363 2.281341 4.521581 5.904284 3.089564 5.067044 4.734314 4.943002 6.871760 5.852072 6.372996 3.226277 3.855212 2.654704 0.000000 6.865528 4.277479 3.557107 4.143872 5.655213 4.176768 6.030479 5.658168 2.190784 6.574968 2.761500 1.106138 5.247575 5.590556 4.337661 3.837955 6.173825 4.310619 3.857712 5.855067 7.137972 2.485413 6.216034 6.254064 4.763523 7.600843 6.460297 6.697987 2.569024 3.793705 3.093202 1.782857 0.000000 5.687430 3.115293 2.866038 2.833657 4.286709 3.529363 4.734565 4.762952 2.205240 5.431115 3.515497 1.104665 3.871759 4.515289 3.860831 2.233862 4.616334 4.109123 3.077368 4.433818 5.822277 2.483204 5.464846 5.427633 3.890633 6.384190 5.573546 5.578284 3.802615 4.380246 3.844638 1.793432 1.782282 0.000000 2.659551 2.191967 4.399342 2.980877 2.987068 5.479227 4.455588 5.498932 5.103835 3.242220 6.498332 5.549429 1.116373 2.166834 4.560039 3.323884 2.442520 6.442079 5.711572 4.701806 4.901920 4.642287 5.702836 6.481121 2.510633 3.807186 4.121895 2.603829 7.088592 6.570971 7.171181 6.239454 6.268292 4.847615 0.000000 2.809946 2.097664 4.087266 2.657365 3.257413 5.063893 4.439336 5.413899 4.478265 4.177502 6.010216 4.434976 1.110069 2.177829 4.655201 2.394056 2.751963 6.054430 4.967707 4.302708 5.140114 4.140511 5.920841 6.294928 2.978404 4.874757 4.940745 3.880511 6.499587 6.381628 6.591698 5.091319 5.102989 3.519750 1.786227 0.000000 2.148307 2.721571 4.920884 4.022470 5.082623 6.286034 6.411949 7.014290 4.619403 5.572457 5.935819 4.678940 2.181109 1.109015 5.276088 4.047553 4.904807 7.030427 6.320099 6.442208 7.215983 3.784538 7.339305 7.998070 3.118939 6.461110 6.054813 4.947016 6.042207 6.264724 6.799169 5.674696 4.860284 3.968808 3.088359 2.499556 0.000000 2.045108 2.733132 5.106228 4.195927 4.889136 6.561272 6.399346 7.030992 5.136098 4.872890 6.323598 5.676735 2.188914 1.104281 5.102106 4.630352 4.742645 7.290384 6.868256 6.703244 7.034080 4.223285 7.105786 8.100614 2.582706 5.677747 5.346962 3.986416 6.560902 6.342770 7.264550 6.661217 5.996800 5.133153 2.549831 3.099274 1.794477 0.000000 0.990343 4.080709 6.456072 5.132067 5.644521 7.607647 6.948999 7.974478 6.558713 6.177132 8.012616 6.475192 2.723564 2.023218 6.855980 4.980561 4.994108 8.541449 7.536368 6.844552 7.510870 5.902794 8.371532 8.888503 4.587391 6.758616 6.984276 5.514088 8.267603 8.333015 8.762970 7.294458 6.828230 5.538792 2.966584 2.620725 2.410056 2.877744 0.000000 C12H25NO 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 0 174.13449999999995 AuxInfo=1/0/N:11,12,10,8,7,6,13,14,9,5,3,4,2,1/E:(1,2)/rA:39ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s3;s5;s6s7;s3;s5;s9;s9;s2;s1s13;s3;s4;s5;s6;s6;s7;s7;s9;s8;s8;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7756774 0.4210434 0.3092307 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44325 LenC2= 8517 LenP2D= 28109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.42D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -601.033193522371 -601.133359598469 -0.100166076098 -601.402302388869 -0.268942790400 -601.405353723732 -0.003051334864 -601.409876631854 -0.004522908122 -601.409982711174 -0.000106079319 -601.409994049627 -0.000011338453 -601.410259282276 -0.000265232650 -601.410259593177 -0.000000310900 -601.410259789910 -0.000000196733 -601.410259873337 -0.000000083428 -601.410259876579 -0.000000003242 -601.410259876682 -0.000000000103 -601.410259876719 -0.000000000037 -601.410259876715 0.000000000004 -601.410259877 15 5.981395894009e+02 -3.388246696183e+03 1.193694945938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242957. IVT= 129532 IEndB= 129532 NGot= 939524096 MDV= 774764980 LenX= 774764980 LenY= 774728439 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= 18145 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124624. 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= 18145 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= 7.50D-15 1.00D-09 XBig12= 1.21D+02 1.93D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 8.37D+00 3.67D-01. 117 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 1.68D-02 1.43D-02. 117 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 2.28D-06 1.29D-04. 45 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 1.22D-10 1.60D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 5.19D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 516 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.630 0.631 141.302 0.610 0.791 120.638 220.649 1.996 207.398 0.939 1.616 212.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2564.800S 2018-03-20T11:26:17.000+01:00 -18.75523 -13.97710 -9.93711 -9.91881 -9.91813 -9.89449 -9.89152 -9.88716 -9.88637 -9.88553 -9.88290 -9.88089 -9.87277 -9.87036 -0.92034 -0.82262 -0.74655 -0.71097 -0.67624 -0.66173 -0.62795 -0.60605 -0.60028 -0.55788 -0.54763 -0.52644 -0.48696 -0.47626 -0.44755 -0.43314 -0.41420 -0.40744 -0.39676 -0.38972 -0.38308 -0.36935 -0.36762 -0.35351 -0.35056 -0.34220 -0.33968 -0.32639 -0.32178 -0.31172 -0.30604 -0.29975 -0.29357 -0.29104 -0.27731 -0.27561 -0.27006 -0.25819 -0.24980 -0.24549 -0.21511 -0.16428 0.03620 0.06343 0.07759 0.07965 0.08974 0.09932 0.11145 0.11599 0.11811 0.12589 0.12880 0.13244 0.13952 0.14106 0.14830 0.15177 0.15606 0.15856 0.16686 0.17314 0.17852 0.18065 0.18189 0.18804 0.19267 0.19520 0.19654 0.20807 0.21126 0.21466 0.22121 0.22790 0.23124 0.23273 0.24001 0.24266 0.24932 0.26863 0.27873 0.28640 0.29190 0.29960 0.30853 0.30928 0.32007 0.33003 0.33667 0.33941 0.34129 0.36502 0.36731 0.37693 0.38083 0.39437 0.40185 0.41414 0.42714 0.43787 0.44419 0.45386 0.46334 0.48195 0.50340 0.50666 0.50764 0.51260 0.53925 0.55548 0.56164 0.57514 0.59229 0.61942 0.62720 0.67508 0.71842 0.75233 0.76631 0.79361 0.80862 0.82819 0.84334 0.87100 0.88574 0.90608 0.91607 0.93725 0.95993 0.96863 0.99212 1.00209 1.02025 1.02546 1.04253 1.05446 1.06907 1.07887 1.08158 1.09097 1.09561 1.10804 1.12808 1.13168 1.14757 1.15247 1.15916 1.17690 1.19606 1.21037 1.24196 1.24765 1.25881 1.29533 1.31861 1.34488 1.37488 1.41500 1.47145 1.50846 1.61585 1.67254 22.45893 22.51861 22.56438 22.59884 22.60999 22.64297 22.65399 22.66535 22.68874 22.70398 22.71217 22.72911 31.56034 41.47754 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 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 H H H -0.440720 -0.332945 -0.052033 -0.173650 -0.034666 -0.477700 -0.428127 -0.419718 -0.011672 -0.773556 -0.746646 -0.757424 -0.372568 -0.337638 0.187987 0.221338 0.201846 0.212662 0.199091 0.193310 0.195170 0.220672 0.201156 0.196841 0.244683 0.220842 0.219063 0.213318 0.212695 0.208849 0.210675 0.210865 0.208598 0.231514 0.205580 0.197894 0.205179 0.206168 0.333066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.107654 -0.088262 0.135954 0.047687 0.167180 -0.065947 -0.039648 -0.021720 0.209000 -0.120333 -0.114427 -0.106447 0.030907 0.073709 0.00000 6.14901631e-01 -2.25722412e-01 -3.48883980e-01 1.51630500e+02 6.31120058e-01 1.41302401e+02 6.10095471e-01 7.91264291e-01 1.20637636e+02 -0.4942 0.0006 0.0007 0.0009 12.7323 22.8511 37.3013 48.9830 67.5086 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 37.0524 48.9293 67.3815 84.8434 98.7579 133.4898 158.7967 176.0934 202.8279 214.8913 228.3716 240.0692 251.9015 278.5338 295.4453 298.7099 311.8413 337.1277 376.8462 414.8903 436.4944 465.6877 507.2862 536.6460 571.5721 605.8834 651.8982 783.1751 792.2105 811.9014 843.9029 866.7260 880.1037 892.5924 911.6230 946.7170 955.2361 960.7458 973.0156 997.8668 1021.0421 1034.6544 1051.0851 1054.1942 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