Gaussian 09 GINC-KIMIK2063 CBGUSER 000295937 EM64L-G09RevD.01 18-Apr-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 195.58409999999992 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)/rA:39ClNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s3;s3;s7;s8;s9;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28666.inp" -scrdir="/scratch/" chk=000295937.chk nprocshared=4 mem=3GB #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 000295937 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 7 8 6 9 10 5 6 15 16 17 18 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.8244 1.4975 1.5 1.4987 1.4967 1.5017 1.4998 1.5339 1.5377 1.1169 1.1108 1.1168 1.1119 1.1141 1.529 1.1106 1.1248 1.5286 1.1111 1.1138 1.5297 1.1107 1.1128 1.5294 1.1116 1.1137 1.0989 1.0959 1.0942 1.1003 1.0967 1.0933 1.1078 1.095 1.0937 1.0981 1.0964 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 9 1 1 1 5 5 6 2 2 2 4 4 16 3 3 3 4 4 18 2 2 2 11 11 20 2 2 2 12 12 22 3 3 3 13 13 24 3 3 3 14 14 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 8 8 9 10 10 5 6 15 6 15 15 4 16 17 16 17 17 4 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 111.0049 112.5179 112.2209 111.9526 111.922 111.4169 109.0091 105.5189 105.3087 113.8213 110.8407 111.8084 107.1746 112.1 112.4342 111.0396 108.9473 105.1631 108.3444 113.513 109.288 110.1367 109.632 105.8715 110.276 112.9202 107.7349 110.2278 108.795 106.7177 110.0667 112.8466 107.6395 110.3251 109.1589 106.6558 108.3834 112.8381 110.1488 110.4185 109.0372 105.9554 110.2093 112.7967 107.843 110.1243 109.0259 106.6946 110.8022 112.0403 111.0769 106.8143 108.0126 107.8971 110.8314 112.2583 111.2837 105.9831 108.1263 108.1216 110.2099 112.0079 111.3389 106.7996 108.0339 108.2617 110.9467 112.0413 110.9787 107.0242 107.8671 107.784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 16 17 4 16 17 11 20 21 11 20 21 12 22 23 12 22 23 4 18 19 4 18 19 13 24 25 13 24 25 14 26 27 14 26 27 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -106.4519 131.4705 13.2365 126.8417 4.7641 -113.4699 161.4317 -74.7612 42.8277 -71.6984 52.1087 169.6976 -67.4361 56.287 173.6959 166.5115 -69.7654 47.6435 -76.8899 45.78 163.7002 157.1945 -80.1356 37.7846 141.6924 -95.701 22.4788 -92.1163 30.4903 148.6701 -72.7295 50.803 168.361 161.0624 -75.4052 42.1529 -97.1469 25.591 140.9545 145.3731 -91.889 23.4745 18.3171 141.055 -103.5815 179.1695 54.4706 -61.6372 -61.3507 173.9504 57.8426 65.2005 -59.4984 -175.6062 -49.5043 69.6814 -169.5656 -174.856 -55.6702 65.0828 68.4493 -172.365 -51.612 -46.1604 72.1379 -166.5223 -171.3379 -53.0396 68.3002 71.7729 -169.9289 -48.589 -55.928 62.8218 -175.7947 -179.9932 -61.2435 60.14 63.9832 -177.267 -55.8835 -52.6143 66.9364 -172.5232 -177.6869 -58.1362 62.4042 65.5704 -174.8789 -54.3385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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= 9591 NPrTT= 46121 LenC2= 8961 LenP2D= 28655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.34D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00285 0.00323 0.00351 0.00373 0.00380 0.00386 0.00393 0.00472 0.00549 0.00697 0.00773 0.01609 0.02017 0.03878 0.03914 0.04015 0.04203 0.04628 0.04799 0.04875 0.05289 0.05307 0.05391 0.05427 0.05440 0.05451 0.05490 0.05504 0.05528 0.05577 0.05601 0.05635 0.05661 0.05687 0.05905 0.08781 0.09242 0.09366 0.09384 0.09435 0.09535 0.09808 0.12627 0.12790 0.12881 0.12895 0.12919 0.12990 0.15075 0.15688 0.15926 0.15985 0.16000 0.16001 0.16005 0.16015 0.16023 0.16048 0.16071 0.16108 0.16379 0.18259 0.18544 0.19131 0.19640 0.20453 0.21978 0.22247 0.22965 0.23174 0.24196 0.26054 0.27002 0.29170 0.29297 0.29521 0.29584 0.29680 0.30216 0.31168 0.31531 0.31886 0.32037 0.32198 0.32239 0.32311 0.32335 0.32364 0.32400 0.32470 0.32504 0.32575 0.32683 0.32747 0.32833 0.33078 0.33330 0.33659 0.33825 0.33871 0.33918 0.34029 0.34146 0.34207 0.34291 0.34309 0.34347 0.34433 0.34628 0.41389 RFO step: Lambda=-2.36509910D-07. 1 2 0.00155099 0.00000096 0.00000047 0.00000013 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 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 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 3.62711 2.79774 2.81079 2.80899 2.80533 2.81548 2.81253 2.90276 2.91579 2.08185 2.08711 2.11000 2.10409 2.08801 2.91106 2.11819 2.09233 2.91106 2.11787 2.08836 2.91132 2.11433 2.09008 2.91060 2.11502 2.08840 2.08609 2.08813 2.09051 2.08503 2.08733 2.09104 2.08701 2.08821 2.08997 2.08662 2.08867 2.08979 1.95790 1.98427 1.98765 1.96432 1.98696 1.97344 1.90989 1.87070 1.79409 1.99221 1.93785 1.94690 1.97622 1.91619 1.94503 1.89547 1.85597 1.87089 1.91585 1.96167 1.91408 1.90794 1.89778 1.86499 1.97460 1.94476 1.87557 1.91716 1.89642 1.85000 1.96723 1.94608 1.88025 1.91728 1.89426 1.85414 1.97224 1.93838 1.88223 1.91764 1.89602 1.85260 1.97895 1.94113 1.87514 1.91496 1.89130 1.85723 1.92056 1.95526 1.92752 1.88194 1.90009 1.87681 1.92128 1.95262 1.92714 1.87237 1.90318 1.88566 1.92320 1.95352 1.92782 1.88235 1.89732 1.87787 1.92431 1.95617 1.92341 1.88573 1.89651 1.87595 -1.50704 2.65456 0.58443 2.48939 0.36780 -1.70233 2.70349 -1.40938 0.61013 -1.29465 0.87567 2.89518 -1.30009 0.86581 2.89378 2.71109 -1.40619 0.62178 -1.48568 0.64171 2.71356 2.52258 -1.63321 0.43863 2.65563 -1.46335 0.55973 -1.34577 0.81843 2.84151 -1.28800 0.87989 2.90587 2.72481 -1.39050 0.63548 -1.42759 0.70559 2.71392 2.75957 -1.39043 0.61789 0.54078 2.67397 -1.60089 2.89752 0.73836 -1.29176 -1.26782 2.85621 0.82609 0.94629 -1.21287 3.04020 -0.99633 1.09705 -3.09451 3.10156 -1.08824 1.00338 1.08505 -3.10475 -1.01313 -1.04426 1.03586 3.13668 3.05724 -1.14583 0.95499 1.03694 3.11705 -1.06531 -1.02152 1.07303 -3.11814 3.08612 -1.10252 0.98950 1.06647 -3.12217 -1.03016 -1.01913 1.08220 -3.11264 3.08203 -1.09983 0.98852 1.06095 -3.12090 -1.03256 -0.00004 0.00004 -0.00008 -0.00010 0.00003 -0.00001 -0.00002 0.00008 -0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00009 -0.00008 0.00001 -0.00002 0.00000 -0.00006 -0.00001 0.00003 0.00007 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00010 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00007 0.00014 0.00004 0.00005 0.00005 -0.00004 0.00000 -0.00007 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00027 0.00011 -0.00016 -0.00003 -0.00008 -0.00001 -0.00013 0.00006 0.00001 0.00012 -0.00004 -0.00002 -0.00017 -0.00005 0.00004 -0.00001 0.00023 -0.00003 0.00001 -0.00003 -0.00007 0.00010 -0.00002 0.00000 0.00007 -0.00005 0.00003 -0.00008 0.00004 -0.00001 0.00019 0.00015 -0.00024 0.00007 -0.00023 0.00002 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-0.00024 -0.00026 -0.00023 -0.00024 -0.00026 -0.00023 -0.00029 -0.00031 -0.00028 -0.00018 0.00005 -0.00011 -0.00017 -0.00005 -0.00002 -0.00008 0.00022 -0.00010 0.00002 0.00006 -0.00008 -0.00005 0.00009 0.00006 -0.00009 -0.00007 -0.00010 -0.00011 0.00005 -0.00009 -0.00008 0.00004 -0.00007 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00005 0.00039 0.00044 0.00016 -0.00012 -0.00024 -0.00017 -0.00020 -0.00011 0.00025 0.00010 -0.00016 0.00014 0.00018 0.00004 0.00012 0.00016 -0.00028 -0.00025 0.00007 -0.00008 -0.00008 0.00007 -0.00009 0.00011 0.00006 0.00007 -0.00002 -0.00019 0.00007 0.00002 0.00012 -0.00016 0.00010 -0.00017 0.00012 -0.00001 -0.00007 -0.00006 0.00001 0.00009 -0.00005 0.00009 -0.00015 0.00000 -0.00011 0.00004 0.00009 0.00014 0.00008 -0.00015 0.00012 -0.00003 -0.00003 0.00001 -0.00011 -0.00004 0.00009 -0.00002 0.00000 0.00007 -0.00010 0.00019 -0.00007 0.00001 -0.00004 0.00001 -0.00006 0.00006 -0.00003 0.00004 -0.00008 0.00006 -0.00030 -0.00066 -0.00045 -0.00130 -0.00166 -0.00145 -0.00021 -0.00037 -0.00031 0.00094 0.00078 0.00084 0.00019 -0.00006 -0.00010 -0.00094 -0.00120 -0.00124 -0.00022 -0.00014 -0.00011 0.00035 0.00043 0.00046 0.00078 0.00080 0.00088 0.00018 0.00020 0.00028 0.00045 0.00039 0.00049 0.00099 0.00094 0.00104 -0.00087 -0.00058 -0.00093 -0.00064 -0.00035 -0.00070 -0.00077 -0.00049 -0.00084 -0.00029 -0.00029 -0.00040 -0.00057 -0.00056 -0.00068 -0.00059 -0.00058 -0.00070 -0.00098 -0.00106 -0.00107 -0.00097 -0.00105 -0.00105 -0.00093 -0.00101 -0.00102 -0.00108 -0.00120 -0.00108 -0.00083 -0.00095 -0.00083 -0.00080 -0.00092 -0.00080 -0.00025 -0.00018 -0.00009 -0.00019 -0.00011 -0.00002 -0.00032 -0.00025 -0.00016 0.00018 0.00024 0.00033 0.00025 0.00031 0.00041 0.00002 0.00007 0.00017 -0.00019 0.00011 -0.00014 -0.00024 0.00008 0.00001 -0.00003 0.00027 -0.00014 0.00002 -0.00001 -0.00005 -0.00008 0.00009 0.00003 -0.00008 -0.00006 -0.00006 -0.00007 0.00005 -0.00009 -0.00012 0.00007 -0.00007 -0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00004 0.00004 0.00012 0.00054 0.00000 -0.00015 -0.00032 -0.00018 -0.00034 -0.00005 0.00025 0.00022 -0.00020 0.00012 0.00000 -0.00001 0.00016 0.00015 -0.00005 -0.00027 0.00009 -0.00011 -0.00015 0.00017 -0.00010 0.00010 0.00013 0.00002 0.00001 -0.00027 0.00010 0.00001 0.00031 -0.00001 -0.00013 -0.00009 -0.00010 0.00001 -0.00009 -0.00008 0.00006 0.00011 -0.00008 0.00010 -0.00021 0.00002 -0.00012 0.00007 0.00011 0.00015 0.00005 -0.00003 0.00005 0.00005 -0.00009 -0.00004 -0.00011 0.00016 0.00001 0.00004 -0.00003 -0.00008 -0.00017 0.00030 -0.00005 0.00000 -0.00007 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00012 0.00007 -0.00008 -0.00027 -0.00002 -0.00069 -0.00088 -0.00064 0.00151 0.00126 0.00129 0.00240 0.00215 0.00218 -0.00045 -0.00034 -0.00042 -0.00114 -0.00104 -0.00111 -0.00047 -0.00027 -0.00031 0.00021 0.00042 0.00038 0.00066 0.00067 0.00078 -0.00009 -0.00007 0.00003 0.00022 0.00017 0.00029 0.00089 0.00084 0.00096 -0.00095 -0.00085 -0.00112 -0.00078 -0.00068 -0.00095 -0.00095 -0.00084 -0.00111 0.00007 0.00004 -0.00012 -0.00025 -0.00029 -0.00044 -0.00025 -0.00029 -0.00045 0.00001 0.00009 0.00006 0.00010 0.00018 0.00015 0.00018 0.00026 0.00023 -0.00017 -0.00009 -0.00007 -0.00031 -0.00024 -0.00022 -0.00021 -0.00014 -0.00012 -0.00034 -0.00026 -0.00011 -0.00025 -0.00017 -0.00002 -0.00038 -0.00030 -0.00015 -0.00006 -0.00003 0.00010 0.00001 0.00005 0.00018 -0.00027 -0.00023 -0.00011 3.62693 2.79785 2.81065 2.80875 2.80541 2.81550 2.81250 2.90303 2.91565 2.08187 2.08711 2.10995 2.10401 2.08810 2.91110 2.11811 2.09227 2.91100 2.11779 2.08841 2.91122 2.11422 2.09015 2.91052 2.11494 2.08842 2.08609 2.08811 2.09050 2.08501 2.08727 2.09102 2.08700 2.08815 2.08996 2.08662 2.08863 2.08983 1.95802 1.98482 1.98765 1.96417 1.98664 1.97326 1.90955 1.87065 1.79434 1.99243 1.93765 1.94701 1.97623 1.91618 1.94519 1.89562 1.85591 1.87062 1.91594 1.96155 1.91393 1.90811 1.89767 1.86510 1.97473 1.94478 1.87558 1.91688 1.89652 1.85001 1.96754 1.94607 1.88011 1.91719 1.89416 1.85415 1.97214 1.93830 1.88229 1.91774 1.89594 1.85270 1.97875 1.94114 1.87501 1.91504 1.89141 1.85738 1.92062 1.95523 1.92757 1.88199 1.90000 1.87677 1.92117 1.95278 1.92715 1.87241 1.90316 1.88558 1.92304 1.95382 1.92776 1.88234 1.89725 1.87786 1.92427 1.95622 1.92342 1.88575 1.89639 1.87602 -1.50711 2.65429 0.58441 2.48869 0.36691 -1.70297 2.70499 -1.40812 0.61142 -1.29225 0.87782 2.89736 -1.30054 0.86547 2.89336 2.70995 -1.40723 0.62067 -1.48615 0.64144 2.71325 2.52280 -1.63280 0.43901 2.65629 -1.46268 0.56051 -1.34586 0.81836 2.84154 -1.28778 0.88006 2.90615 2.72570 -1.38966 0.63644 -1.42854 0.70475 2.71280 2.75879 -1.39111 0.61694 0.53984 2.67312 -1.60201 2.89759 0.73840 -1.29188 -1.26807 2.85593 0.82565 0.94604 -1.21315 3.03975 -0.99631 1.09714 -3.09445 3.10167 -1.08806 1.00353 1.08524 -3.10449 -1.01290 -1.04442 1.03577 3.13660 3.05693 -1.14606 0.95477 1.03672 3.11691 -1.06543 -1.02186 1.07276 -3.11826 3.08587 -1.10269 0.98948 1.06609 -3.12247 -1.03031 -1.01919 1.08218 -3.11254 3.08204 -1.09978 0.98869 1.06068 -3.12114 -1.03267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000024 0.005930 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.517578e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 7 8 6 9 10 5 6 15 16 17 18 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.9194 1.4805 1.4874 1.4865 1.4845 1.4899 1.4883 1.5361 1.543 1.1017 1.1045 1.1166 1.1134 1.1049 1.5405 1.1209 1.1072 1.5405 1.1207 1.1051 1.5406 1.1189 1.106 1.5402 1.1192 1.1051 1.1039 1.105 1.1063 1.1033 1.1046 1.1065 1.1044 1.105 1.106 1.1042 1.1053 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 7 6 6 9 1 1 1 5 5 6 2 2 2 4 4 16 3 3 3 4 4 18 2 2 2 11 11 20 2 2 2 12 12 22 3 3 3 13 13 24 3 3 3 14 14 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 8 8 9 10 10 5 6 15 6 15 15 4 16 17 16 17 17 4 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.1792 113.6905 113.8838 112.547 113.8442 113.0696 109.4285 107.1833 102.7938 114.1452 111.0307 111.5489 113.2292 109.7894 111.4419 108.6026 106.339 107.194 109.7703 112.3952 109.6687 109.3167 108.7346 106.8563 113.1361 111.4265 107.4621 109.8449 108.6571 105.9973 112.7142 111.5021 107.7301 109.8521 108.5331 106.2343 113.0008 111.0612 107.8436 109.8725 108.6341 106.1462 113.3856 111.2184 107.4374 109.7193 108.3635 106.4114 110.0402 112.0281 110.4388 107.827 108.8671 107.5333 110.0813 111.8769 110.4169 107.2789 109.0444 108.0405 110.1913 111.9284 110.4558 107.8505 108.7086 107.594 110.2549 112.0803 110.2032 108.0443 108.6621 107.4838 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 16 17 4 16 17 11 20 21 11 20 21 12 22 23 12 22 23 4 18 19 4 18 19 13 24 25 13 24 25 14 26 27 14 26 27 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -86.3469 152.0949 33.4856 142.6314 21.0731 -97.5361 154.8983 -80.7513 34.9579 -74.1781 50.1723 165.8815 -74.4896 49.6071 165.8014 155.3342 -80.569 35.6253 -85.1233 36.7671 155.4753 144.5333 -93.5763 25.1319 152.1565 -83.8437 32.07 -77.1071 46.8926 162.8064 -73.7967 50.4139 166.4938 156.1199 -79.6695 36.4104 -81.7947 40.4275 155.4962 158.1117 -79.666 35.4027 30.9846 153.2069 -91.7244 166.0157 42.3051 -74.0123 -72.6406 163.6488 47.3315 54.2185 -69.4921 174.1905 -57.0854 62.8564 -177.3025 177.7065 -62.3517 57.4895 62.169 -177.8892 -58.048 -59.8315 59.3502 179.7183 175.1672 -65.651 54.717 59.4122 178.5939 -61.038 -58.5285 61.4798 -178.6565 176.8219 -63.1698 56.6939 61.1042 -178.8874 -59.0238 -58.3917 62.0058 -178.341 176.5871 -63.0155 56.6378 60.7879 -178.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.58409999999992 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2.510694 4.984033 4.562828 4.636268 2.768577 5.822269 4.182167 3.047975 0.000000 3.761293 2.155733 2.679665 2.138045 1.116567 2.613071 2.567644 3.079580 3.847568 3.417336 4.083322 4.028051 4.359057 3.091242 2.704472 1.787630 0.000000 2.785442 4.688331 2.168648 2.181074 3.513539 1.113438 5.257311 5.883633 2.614218 3.064274 6.336818 6.099635 4.122599 4.003717 2.600598 3.838885 3.696899 0.000000 3.078336 4.180327 2.128104 2.167201 2.730039 1.104925 4.908305 5.113002 3.387434 2.532432 6.255245 5.397290 4.638227 2.762165 3.095106 2.739056 2.677580 1.781598 0.000000 5.445080 2.164923 4.657302 3.993286 2.922201 4.932172 1.120897 2.713488 5.261761 5.513314 2.191301 4.221357 5.079091 5.233701 3.874050 3.691410 2.667673 5.896620 5.279526 0.000000 4.467547 2.103967 3.475296 2.868227 2.505809 3.787369 1.107214 3.407469 3.754570 4.646574 2.165695 4.612433 3.686854 4.866107 2.396276 3.578302 2.418100 4.586683 4.450572 1.779437 0.000000 4.893511 2.164902 5.619920 4.183172 2.702530 5.235748 2.952890 1.120727 6.664808 6.324591 3.878704 2.191265 7.024888 5.655331 4.623933 2.536817 2.964340 6.183634 5.119360 2.763243 3.808672 0.000000 5.130987 2.105073 6.297351 4.582598 3.399857 5.931371 2.551878 1.105114 7.027746 7.282574 2.721333 2.162529 7.256448 6.900726 4.642055 3.589313 3.896973 6.755474 6.104977 2.691098 3.624544 1.780396 0.000000 5.232496 6.009460 2.160953 3.982684 5.069457 2.953030 5.889454 7.410076 1.118858 2.671625 6.849806 8.065176 2.190245 4.186767 3.800315 5.772121 4.769794 2.741391 3.741760 6.364269 4.868825 7.641769 8.073671 0.000000 4.103732 4.649503 2.110196 2.824113 3.999941 2.508450 4.514067 6.114061 1.106023 3.399345 5.292873 6.754826 2.164634 4.630600 2.266770 4.856748 3.968556 2.454861 3.585269 5.200605 3.520025 6.541636 6.677647 1.778592 0.000000 5.408306 6.129918 2.161832 4.186339 4.790349 2.710042 6.343164 7.217964 2.931063 1.119219 7.693467 7.798276 3.890164 2.188202 4.676819 5.077132 4.239176 2.929447 2.593854 6.517790 5.571853 7.093954 8.093123 2.709971 3.771360 0.000000 6.178060 6.000135 2.102906 4.543300 4.908588 3.404975 5.794084 7.158362 2.537763 1.105136 7.083464 8.052648 2.743340 2.160120 4.757545 5.470847 4.105796 3.894508 3.609237 5.804781 4.923029 6.998917 7.863281 2.631834 3.612916 1.781263 0.000000 4.927721 2.769600 5.633367 4.179362 3.963174 5.530270 2.181088 3.572031 5.642570 6.975094 1.103912 4.389169 5.642156 7.262187 3.458349 4.799597 4.451133 6.058938 6.249621 3.107874 2.515252 4.466981 3.241623 6.674110 4.986835 7.775182 7.310091 0.000000 5.857215 2.844272 6.470815 5.053646 4.278122 6.409903 2.207010 2.940193 6.772824 7.625610 1.104988 3.993923 6.663831 7.562829 4.633710 4.925749 4.634919 7.140178 6.909962 2.571525 3.103113 3.648084 2.149512 7.866099 6.313903 8.525260 7.973937 1.785076 0.000000 6.279841 3.476216 5.917465 5.094607 4.602340 6.216735 2.187927 4.154193 5.917647 7.063655 1.106251 5.375906 5.476079 7.220118 4.436577 5.518451 4.681791 6.912686 6.895322 2.516938 2.495380 4.715810 3.646406 7.006975 5.528650 8.022725 7.185385 1.797838 1.783622 0.000000 3.765184 2.782490 6.565253 4.233447 3.594999 5.671149 3.989416 2.181191 7.273314 7.675259 4.154768 1.103350 7.949687 7.496343 4.432027 3.400924 4.583808 6.187297 5.794159 4.613709 4.733019 3.106690 2.494431 8.151280 6.698261 8.209341 8.472847 3.986523 3.849780 5.256260 0.000000 3.306116 2.806869 5.873670 3.719901 2.899352 4.868610 4.261374 2.204800 6.874122 6.738970 4.996514 1.104566 7.709438 6.352675 4.343771 2.201186 3.805709 5.472019 4.676410 4.684563 4.865421 2.590766 3.098577 7.667383 6.502758 7.179998 7.651761 5.017613 4.869564 6.061541 1.778039 0.000000 4.944440 3.471534 7.262458 5.189215 4.125947 6.444644 4.638006 2.187857 8.218594 8.125942 5.022097 1.106530 8.833796 7.602119 5.621506 3.620992 4.879778 7.128565 6.302200 4.865937 5.528833 2.499263 2.511788 9.114922 7.838573 8.696989 8.948004 5.205309 4.508517 6.052567 1.799595 1.789273 0.000000 5.813338 4.699606 2.782219 4.038203 4.391423 3.949451 3.857680 6.067742 2.183501 3.624692 4.620746 7.189117 1.104400 4.463410 3.493992 5.421604 3.874956 4.473034 4.784273 4.110904 2.781557 6.281136 6.386288 3.107948 2.509864 4.504735 3.308879 4.765093 5.669453 4.423974 7.311760 7.201036 8.155594 0.000000 6.692443 6.051852 2.831537 4.941120 5.392557 4.272030 5.392602 7.373639 2.205917 2.952161 6.335394 8.444329 1.105031 3.990147 4.659327 6.267486 4.690013 4.673317 4.926539 5.488252 4.353473 7.416175 7.831528 2.574883 3.101321 3.676189 2.171576 6.510265 7.349637 6.153992 8.678671 8.284927 9.398804 1.785772 0.000000 6.535580 6.190975 3.477438 5.006195 5.761662 4.606942 5.479886 7.632352 2.188047 4.155032 6.072873 8.602933 1.105963 5.387543 4.383339 6.741163 5.357141 4.733562 5.529349 5.864247 4.377088 7.927496 7.987207 2.511540 2.501006 4.704944 3.643327 5.984962 7.166431 5.838533 8.609687 8.520699 9.630207 1.796221 1.784116 0.000000 5.887979 4.797739 2.787871 4.209947 3.753868 3.588912 4.741981 5.564190 4.002925 2.183821 6.230912 6.557689 4.185786 1.104192 4.730705 4.087057 2.697362 4.562148 3.352396 4.409265 4.282783 5.092764 6.292723 4.589565 4.767425 3.106880 2.503708 6.735283 6.864044 6.477564 7.232704 6.217460 7.263099 4.074280 3.839015 5.282663 0.000000 5.056865 4.918428 2.843600 3.804355 3.552555 2.935136 5.368654 5.586344 4.291462 2.207665 6.892459 6.188367 5.040251 1.105276 4.643778 3.482225 2.844156 3.784681 2.198397 5.274651 4.997102 5.156943 6.527596 4.674037 4.912733 2.573763 3.099190 7.220038 7.465541 7.377193 6.877611 5.570452 6.891487 5.109065 4.880817 6.097385 1.787999 0.000000 6.641362 6.307791 3.477364 5.215770 5.054660 4.146587 6.430280 7.048641 4.627015 2.184419 7.928051 7.829561 5.029211 1.105867 5.859286 5.167471 4.152151 4.858199 3.647565 6.179509 5.907305 6.550131 7.884262 4.809382 5.529747 2.504686 2.493079 8.336443 8.582226 8.204988 8.520584 7.292958 8.516179 5.268740 4.491643 6.039879 1.795451 1.782980 0.000000 0.6390291 0.3344779 0.2910308 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= 194 195 195 195 195 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 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= 9591 NPrTT= 46121 LenC2= 8892 LenP2D= 28154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.58D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1002.49073899881 -1002.59567735600 -0.104938357184 -1002.82574264959 -0.230065293590 -1002.82641251568 -0.000669866097 -1002.83520307284 -0.008790557160 -1002.83524196329 -0.000038890451 -1002.83525427868 -0.000012315390 -1002.83540840574 -0.000154127060 -1002.83540863187 -0.000000226124 -1002.83540870562 -0.000000073753 -1002.83540877707 -0.000000071450 -1002.83540878033 -0.000000003255 -1002.83540878041 -0.000000000087 -1002.83540878046 -0.000000000043 -1002.83540878 14 9.989187351372e+02 -4.605178152504e+03 1.477751087913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.36672464e-01 5.92409094e-01 -5.91475462e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010627060 -0.023414548 0.022755599 0.000282143 -0.003148152 -0.022365908 -0.011686023 -0.004759695 0.016755865 -0.015623465 0.011168988 -0.006526110 0.002076593 0.005523733 -0.001577712 -0.005363530 0.002718366 -0.008518068 -0.005211182 0.001058449 0.012893999 0.002559430 0.009317139 0.008203474 0.007177887 -0.001002887 -0.003985908 0.007207890 0.006427715 -0.006747279 0.001396047 0.002628362 0.000990538 0.001513045 -0.001807355 0.003176277 0.004761830 0.003418989 -0.000660714 -0.001580106 -0.000784288 -0.003374300 -0.002227163 -0.007998531 -0.008428619 0.001139311 0.003192386 0.004044112 0.003578822 0.003314616 0.004980849 -0.000316848 0.002023509 0.002016899 0.003955232 0.005440229 0.001275280 -0.000408413 -0.002189686 -0.004591831 0.015091180 -0.008471999 -0.004332577 -0.001856812 -0.001090706 -0.004509219 -0.004348366 -0.003860939 0.000975900 -0.002740307 -0.002029752 0.000415637 -0.002813154 -0.001610601 -0.003809470 -0.000865061 -0.000659564 0.003956237 0.002740358 -0.003363725 0.001787364 -0.002003128 -0.000779902 0.003913944 0.005048114 -0.000123610 -0.003197686 -0.001354403 0.006707409 -0.004025228 0.000757193 0.003213786 0.000768220 -0.002086009 -0.004002372 -0.000971170 0.007427405 -0.003419388 -0.003105658 -0.007019744 0.002910829 0.004444401 -0.005714649 0.000580868 -0.003873545 0.000000617 0.008201402 0.003841769 0.002597136 0.003452442 -0.001978062 0.000081927 -0.005282813 0.001541573 -0.006800855 -0.001498703 -0.002158875 0.023414548 0.006281628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.85382638194 -1002.85388899633 -0.000062614391 -1002.85388859434 0.000000401993 -1002.85437809043 -0.000489496097 -1002.85437867899 -0.000000588553 -1002.85437866370 0.000000015285 -1002.85437879621 -0.000000132508 -1002.85437879715 -0.000000000939 -1002.85437879730 -0.000000000148 -1002.85437879732 -0.000000000020 -1002.85437880 10 9.985805800678e+02 -4.552493843040e+03 1.451533973238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 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 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-0.08391 -0.00484 0.01359 -0.09728 -0.06277 0.00109 0.00996 -0.02263 -0.00800 -0.02216 -0.00468 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 0.74382 1.22405 0.97403 1.01199 1.07881 0.92855 1.79952 1.79578 1.79225 0.22806 0.22849 0.22882 0.87641 0.82783 0.78206 0.93238 0.84643 0.79006 1.15938 0.83092 0.82685 0.76034 0.93643 0.90115 1.17661 0.09592 0.04037 0.36882 1.15939 0.83094 0.82649 0.75526 1.03062 0.91532 1.06429 0.22465 0.06854 0.23605 1.17463 0.81378 0.73764 0.73380 0.86024 0.85950 0.78294 0.06252 0.23325 0.10580 1.17432 0.81417 0.73143 0.63069 0.83612 0.91988 0.88295 0.05654 0.18330 0.10067 1.17434 0.81418 0.73145 0.63697 0.84880 0.87122 0.91063 0.03912 0.13338 0.19181 1.17436 0.81424 0.73355 0.62205 0.91046 0.80332 0.90571 0.14132 0.05284 0.17974 1.17436 0.81426 0.73423 0.61508 0.86665 0.87791 0.87645 0.12820 0.09399 0.14775 1.17436 0.81426 0.73423 0.61864 0.93850 0.81187 0.87042 0.19434 0.02995 0.13979 1.17436 0.81427 0.73450 0.61399 0.82404 0.91990 0.87745 0.11617 0.14331 0.10579 1.17426 0.81434 0.72701 0.67588 0.88689 0.89387 0.92366 0.16315 0.18524 0.23102 1.17426 0.81434 0.72740 0.67807 0.90969 0.89199 0.90314 0.21288 0.17805 0.17874 1.17426 0.81433 0.72696 0.67881 0.92354 0.87958 0.90106 0.23255 0.15400 0.18596 1.17426 0.81434 0.72674 0.68024 0.91826 0.90459 0.88215 0.21620 0.19389 0.16371 0.51328 0.21885 0.51324 0.25706 0.50920 0.25667 0.51109 0.25585 0.51504 0.26917 0.51234 0.30160 0.51760 0.26918 0.51326 0.30279 0.51821 0.27978 0.51270 0.29096 0.51791 0.27005 0.51280 0.29405 0.51780 0.27618 0.50874 0.26271 0.51246 0.27922 0.50960 0.28561 0.50876 0.25960 0.51166 0.26923 0.50976 0.29337 0.50936 0.26918 0.51221 0.27820 0.50922 0.27989 0.50912 0.26805 0.51225 0.27747 0.50927 0.27879 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 Cl N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.089358 -0.096795 -0.111533 -0.364101 -0.330077 -0.351892 -0.337595 -0.328865 -0.326339 -0.323763 -0.675324 -0.668559 -0.671055 -0.674391 0.267868 0.229706 0.234136 0.233057 0.215783 0.186057 0.213221 0.183959 0.202012 0.196346 0.212043 0.193148 0.206020 0.228554 0.208328 0.204793 0.231638 0.219110 0.196873 0.221461 0.209594 0.210890 0.222826 0.210278 0.211945 0.00000 -8.97993930e-01 5.09840548e-01 -8.63066049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2825 1.2959 -2.1937 3.4207 -92.1337 -96.4377 -101.9668 0.7501 -4.8628 5.0563 4.7124 0.4083 -5.1207 0.7501 -4.8628 5.0563 -22.8911 40.1110 -48.4492 -6.4951 12.4466 -22.3445 -8.6045 22.8940 -16.3711 1.4921 -3333.6335 -1466.1473 -1097.5757 241.1848 91.5966 250.4626 115.9668 92.6098 119.0324 -808.8308 -735.2328 -432.4412 42.0152 22.6085 87.8009 0 -1002.8543788 8.939E-9 3.492E-5 3.5035653,0.3035864,-3.8071518,0.5576814,-3.6154087,3.7592598 C01 [X(C11H25Cl1N2)] -0.8979939 0.5098405 -0.863066 @ -0.000007634 -0.000005205 -0.000056759 0.000031019 -0.000045540 -0.000129488 0.000000477 0.000045997 -0.000077012 -0.000138236 0.000009422 0.000081407 0.000049230 0.000021764 -0.000017145 0.000069318 -0.000003531 0.000108864 -0.000010165 -0.000072319 0.000056958 -0.000066477 0.000075621 0.000098475 -0.000049473 0.000008173 0.000029696 -0.000055262 -0.000047589 0.000028408 0.000013217 -0.000003803 -0.000027749 0.000001099 0.000000622 -0.000022335 -0.000042896 -0.000055827 -0.000012500 0.000043332 -0.000010978 0.000049730 0.000009619 0.000012335 -0.000017474 -0.000007142 0.000011868 -0.000024102 -0.000012582 -0.000038987 0.000009562 -0.000006261 0.000011453 -0.000034000 -0.000003639 -0.000020528 -0.000036811 0.000017285 0.000014746 0.000026562 0.000017993 -0.000007528 -0.000010260 0.000015465 0.000001468 0.000014270 0.000015135 0.000027594 0.000006657 0.000030357 -0.000013881 -0.000028788 0.000019706 0.000010466 0.000012097 0.000021646 0.000003939 -0.000014292 0.000018082 0.000015777 0.000000796 -0.000004120 0.000011616 0.000003171 -0.000002478 0.000001910 -0.000004116 0.000002147 0.000004884 0.000010581 0.000004538 0.000007711 -0.000009194 0.000034577 -0.000001943 -0.000008393 -0.000005671 0.000001506 0.000003443 -0.000002260 -0.000005527 0.000013230 0.000017172 0.000019092 0.000002346 -0.000000486 -0.000002557 0.000006474 -0.000006645 0.000001866 -0.000007092 0.000000912 0.000013428 -0.000005085 -0.000010899 0.000002483 -0.000020131 195.58409999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)/rA:39ClNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s3;s3;s7;s8;s9;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295937 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H25ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58409999999992 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)/rA:39ClNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s3;s3;s7;s8;s9;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29391.inp" -scrdir="/scratch/" chk=000295937-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295937 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000205 0.000063 0.097522 0.027617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.349392e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.5249603737 198 448 198 61 61 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 0 195.58409999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)/rA:39ClNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s3;s3;s7;s8;s9;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.468922 0.000000 4.136310 4.266543 0.000000 1.919385 2.518988 2.476712 0.000000 2.829302 1.480499 3.145652 1.536072 0.000000 2.795469 3.867428 1.484517 1.542967 2.584425 0.000000 4.600166 1.487406 4.322558 3.263877 2.463099 4.408861 0.000000 4.282046 1.486453 5.542584 3.755131 2.483924 5.044938 2.492445 0.000000 4.713263 4.996102 1.489888 3.210397 4.166273 2.473808 4.785614 6.416258 0.000000 5.268081 5.370454 1.488325 3.739427 4.127700 2.491032 5.423211 6.477246 2.484488 0.000000 5.374199 2.527052 5.585968 4.362311 3.799254 5.639421 1.540467 3.172470 5.758209 6.793491 0.000000 3.929508 2.520107 6.278117 4.123863 3.160477 5.439819 3.818723 1.540466 7.174075 7.233104 4.303851 0.000000 5.939637 5.421795 2.527250 4.255860 4.871739 3.796144 4.780983 6.826900 1.540602 3.189905 5.605686 7.831487 0.000000 5.643891 5.241591 2.531234 4.139009 3.982019 3.171710 5.394434 6.060867 3.823922 1.540221 6.892582 6.855417 4.327567 0.000000 2.415410 2.614687 2.707189 1.101667 2.188096 2.200705 2.971444 4.027891 2.932192 4.155867 3.801785 4.525300 3.795927 4.776151 0.000000 2.805785 2.125769 3.807897 2.159102 1.104453 2.982857 3.368039 2.510694 4.984032 4.562827 4.636267 2.768577 5.822269 4.182166 3.047975 0.000000 3.761293 2.155733 2.679666 2.138045 1.116566 2.613071 2.567643 3.079580 3.847567 3.417337 4.083322 4.028050 4.359057 3.091242 2.704471 1.787630 0.000000 2.785443 4.688331 2.168647 2.181074 3.513538 1.113438 5.257311 5.883634 2.614218 3.064273 6.336818 6.099635 4.122599 4.003717 2.600598 3.838885 3.696899 0.000000 3.078336 4.180327 2.128104 2.167201 2.730039 1.104925 4.908305 5.113003 3.387434 2.532433 6.255244 5.397290 4.638227 2.762165 3.095106 2.739055 2.677581 1.781598 0.000000 5.445079 2.164922 4.657301 3.993286 2.922200 4.932171 1.120897 2.713489 5.261760 5.513313 2.191301 4.221357 5.079090 5.233700 3.874049 3.691409 2.667672 5.896619 5.279525 0.000000 4.467547 2.103966 3.475296 2.868228 2.505809 3.787370 1.107214 3.407469 3.754570 4.646574 2.165694 4.612433 3.686854 4.866106 2.396276 3.578302 2.418100 4.586683 4.450572 1.779436 0.000000 4.893510 2.164902 5.619920 4.183173 2.702530 5.235747 2.952889 1.120727 6.664807 6.324590 3.878704 2.191265 7.024888 5.655330 4.623933 2.536816 2.964339 6.183634 5.119359 2.763243 3.808672 0.000000 5.130986 2.105073 6.297351 4.582598 3.399857 5.931370 2.551878 1.105114 7.027746 7.282574 2.721334 2.162528 7.256448 6.900726 4.642055 3.589313 3.896973 6.755474 6.104977 2.691099 3.624544 1.780396 0.000000 5.232496 6.009459 2.160952 3.982683 5.069456 2.953030 5.889454 7.410076 1.118858 2.671624 6.849806 8.065176 2.190245 4.186767 3.800315 5.772121 4.769794 2.741391 3.741761 6.364268 4.868825 7.641769 8.073671 0.000000 4.103732 4.649502 2.110195 2.824112 3.999941 2.508450 4.514067 6.114062 1.106023 3.399345 5.292873 6.754825 2.164634 4.630599 2.266770 4.856748 3.968556 2.454861 3.585269 5.200604 3.520026 6.541635 6.677646 1.778592 0.000000 5.408307 6.129918 2.161832 4.186339 4.790349 2.710042 6.343164 7.217965 2.931063 1.119219 7.693467 7.798277 3.890164 2.188202 4.676819 5.077133 4.239176 2.929446 2.593854 6.517789 5.571853 7.093954 8.093123 2.709971 3.771360 0.000000 6.178060 6.000135 2.102906 4.543299 4.908588 3.404975 5.794084 7.158362 2.537763 1.105136 7.083463 8.052647 2.743340 2.160119 4.757544 5.470847 4.105796 3.894507 3.609236 5.804780 4.923028 6.998917 7.863281 2.631833 3.612916 1.781263 0.000000 4.927720 2.769600 5.633367 4.179363 3.963173 5.530270 2.181088 3.572032 5.642570 6.975093 1.103912 4.389169 5.642155 7.262186 3.458349 4.799597 4.451132 6.058938 6.249621 3.107874 2.515252 4.466980 3.241623 6.674109 4.986835 7.775182 7.310090 0.000000 5.857215 2.844272 6.470815 5.053647 4.278122 6.409903 2.207010 2.940194 6.772824 7.625610 1.104989 3.993923 6.663831 7.562828 4.633711 4.925749 4.634919 7.140179 6.909962 2.571525 3.103113 3.648084 2.149512 7.866099 6.313903 8.525260 7.973937 1.785077 0.000000 6.279840 3.476216 5.917465 5.094607 4.602340 6.216735 2.187927 4.154194 5.917646 7.063654 1.106251 5.375906 5.476079 7.220117 4.436577 5.518451 4.681791 6.912686 6.895322 2.516939 2.495380 4.715810 3.646407 7.006975 5.528650 8.022725 7.185384 1.797838 1.783623 0.000000 3.765183 2.782489 6.565253 4.233447 3.594998 5.671149 3.989416 2.181190 7.273313 7.675258 4.154768 1.103349 7.949687 7.496342 4.432027 3.400923 4.583807 6.187297 5.794158 4.613709 4.733019 3.106689 2.494431 8.151280 6.698261 8.209341 8.472846 3.986524 3.849781 5.256260 0.000000 3.306115 2.806869 5.873670 3.719901 2.899352 4.868609 4.261373 2.204799 6.874121 6.738970 4.996514 1.104566 7.709438 6.352675 4.343770 2.201186 3.805708 5.472019 4.676410 4.684562 4.865420 2.590765 3.098576 7.667383 6.502757 7.179998 7.651760 5.017613 4.869564 6.061541 1.778039 0.000000 4.944440 3.471535 7.262458 5.189215 4.125948 6.444644 4.638006 2.187856 8.218593 8.125942 5.022098 1.106530 8.833796 7.602119 5.621506 3.620992 4.879778 7.128565 6.302199 4.865937 5.528833 2.499262 2.511787 9.114922 7.838573 8.696989 8.948003 5.205309 4.508517 6.052567 1.799595 1.789274 0.000000 5.813338 4.699606 2.782219 4.038203 4.391423 3.949451 3.857680 6.067742 2.183501 3.624692 4.620746 7.189116 1.104400 4.463410 3.493991 5.421604 3.874956 4.473034 4.784274 4.110904 2.781557 6.281135 6.386288 3.107948 2.509864 4.504735 3.308879 4.765092 5.669453 4.423974 7.311759 7.201035 8.155594 0.000000 6.692442 6.051852 2.831537 4.941120 5.392556 4.272030 5.392602 7.373639 2.205917 2.952160 6.335393 8.444329 1.105031 3.990147 4.659327 6.267485 4.690013 4.673317 4.926539 5.488251 4.353473 7.416175 7.831527 2.574882 3.101321 3.676189 2.171576 6.510264 7.349637 6.153992 8.678670 8.284926 9.398804 1.785772 0.000000 6.535580 6.190974 3.477438 5.006195 5.761661 4.606943 5.479886 7.632352 2.188047 4.155031 6.072872 8.602933 1.105962 5.387543 4.383338 6.741163 5.357141 4.733562 5.529350 5.864246 4.377088 7.927495 7.987207 2.511541 2.501006 4.704944 3.643327 5.984961 7.166431 5.838533 8.609687 8.520698 9.630207 1.796221 1.784116 0.000000 5.887979 4.797739 2.787872 4.209948 3.753869 3.588912 4.741981 5.564191 4.002925 2.183821 6.230912 6.557690 4.185786 1.104191 4.730705 4.087057 2.697363 4.562148 3.352397 4.409265 4.282784 5.092764 6.292723 4.589564 4.767425 3.106881 2.503708 6.735283 6.864045 6.477565 7.232704 6.217460 7.263099 4.074280 3.839015 5.282663 0.000000 5.056866 4.918429 2.843601 3.804355 3.552555 2.935136 5.368654 5.586344 4.291462 2.207665 6.892459 6.188367 5.040252 1.105276 4.643778 3.482225 2.844156 3.784681 2.198397 5.274650 4.997102 5.156943 6.527596 4.674037 4.912733 2.573763 3.099190 7.220038 7.465542 7.377193 6.877610 5.570451 6.891487 5.109065 4.880817 6.097385 1.787999 0.000000 6.641363 6.307792 3.477365 5.215770 5.054661 4.146587 6.430280 7.048642 4.627015 2.184419 7.928052 7.829562 5.029212 1.105868 5.859286 5.167472 4.152152 4.858199 3.647565 6.179509 5.907306 6.550132 7.884263 4.809382 5.529746 2.504686 2.493079 8.336443 8.582227 8.204989 8.520584 7.292959 8.516179 5.268740 4.491643 6.039879 1.795451 1.782981 0.000000 C11H25ClN2 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 0 195.58409999999992 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,4,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(13,14)/rA:39ClNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s3;s3;s7;s8;s9;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6390292 0.3344780 0.2910308 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= 9591 NPrTT= 46121 LenC2= 8892 LenP2D= 28154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.58D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1002.51773239630 -1002.61688420266 -0.099151806362 -1002.84336334905 -0.226479146394 -1002.84476867707 -0.001405328013 -1002.85424970103 -0.009481023966 -1002.85429073095 -0.000041029918 -1002.85430280250 -0.000012071549 -1002.85432992215 -0.000027119648 -1002.85433018317 -0.000000261025 -1002.85433028100 -0.000000097832 -1002.85433037944 -0.000000098439 -1002.85433038273 -0.000000003284 -1002.85433038287 -0.000000000138 -1002.85433038287 -0.000000000001 -1002.85433038286 0.000000000008 -1002.85433038 15 9.985807379681e+02 -4.552494016607e+03 1.451533987882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026015. 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= 19701 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= 8.36D-15 1.00D-09 XBig12= 1.34D+02 2.45D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 1.07D+01 4.15D-01. 117 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 3.45D-02 1.38D-02. 117 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 5.29D-06 1.59D-04. 46 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 1.59D-10 9.07D-07. 3 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 5.68D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 517 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.799 7.933 146.751 2.049 0.203 131.903 228.189 17.594 232.826 8.179 9.833 212.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2335.500S 2018-04-18T01:44:43.000+02:00 -100.66631 -13.99355 -13.97884 -9.94931 -9.92596 -9.92393 -9.92381 -9.91721 -9.91386 -9.91094 -9.88752 -9.88704 -9.87775 -9.87030 -9.14506 -6.97023 -6.95751 -6.95740 -0.84266 -0.82912 -0.75337 -0.69118 -0.68098 -0.67901 -0.66341 -0.63058 -0.59723 -0.56421 -0.55269 -0.53729 -0.50882 -0.49884 -0.43786 -0.43552 -0.42328 -0.41668 -0.40397 -0.39660 -0.38694 -0.38033 -0.37538 -0.37023 -0.34881 -0.34390 -0.33642 -0.33162 -0.32652 -0.32122 -0.31746 -0.31360 -0.30845 -0.30551 -0.30061 -0.29673 -0.29215 -0.28590 -0.27943 -0.23679 -0.23540 -0.17043 -0.15070 -0.01714 0.06728 0.07553 0.08202 0.08862 0.09736 0.09961 0.10612 0.11168 0.11542 0.12025 0.12312 0.13066 0.13515 0.13897 0.14640 0.15048 0.15475 0.15852 0.16392 0.17117 0.17307 0.17827 0.17957 0.18304 0.18585 0.18805 0.19301 0.19656 0.20302 0.20534 0.20796 0.21117 0.21759 0.22911 0.23151 0.24195 0.26012 0.27386 0.27865 0.28954 0.29323 0.29698 0.29929 0.30567 0.31452 0.31772 0.32956 0.33130 0.34357 0.34972 0.36857 0.37327 0.38438 0.38923 0.40615 0.41249 0.41844 0.43385 0.44013 0.45086 0.45728 0.46872 0.47547 0.48014 0.49516 0.50343 0.50635 0.51990 0.55215 0.58321 0.64912 0.68088 0.72707 0.73791 0.75715 0.78788 0.81375 0.81932 0.85705 0.86521 0.88474 0.89644 0.90721 0.91684 0.93628 0.94779 0.95753 0.95936 0.97312 0.98655 1.00549 1.02226 1.04336 1.05263 1.06042 1.06797 1.08172 1.08563 1.09191 1.10437 1.11237 1.12218 1.12988 1.14520 1.16607 1.18268 1.20819 1.22279 1.24115 1.25740 1.27479 1.34916 1.35401 1.37764 1.39673 1.42452 1.51268 1.54296 5.93102 5.95163 5.96205 8.73623 22.48056 22.50560 22.53036 22.55621 22.56624 22.61449 22.63725 22.63965 22.64639 22.65631 22.67450 31.53282 31.55683 217.61547 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 Cl N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.089418 -0.096804 -0.111675 -0.363692 -0.330263 -0.351815 -0.337746 -0.328821 -0.326128 -0.323678 -0.675261 -0.668579 -0.671075 -0.674274 0.267776 0.229778 0.234105 0.233067 0.215715 0.186082 0.213221 0.183924 0.202008 0.196289 0.212009 0.193119 0.205994 0.228544 0.208319 0.204797 0.231628 0.219137 0.196865 0.221442 0.209597 0.210883 0.222798 0.210221 0.211912 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 Cl N N C C C C C C C C C C C -0.089418 -0.096804 -0.111675 -0.095916 0.133620 0.096967 0.061557 0.057111 0.082170 0.075436 -0.033602 -0.020948 -0.029154 -0.029344 0.00000 9.44445004e-01 7.18017251e-01 6.35234675e-01 1.61798862e+02 7.93287233e+00 1.46751053e+02 2.04946209e+00 2.02869359e-01 1.31902834e+02 -8.5529 -3.4898 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