Gaussian 09 GINC-KIMIK2023 CBGUSER 000254287 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,4,8,5,3,1,2/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s6;s1s7;s2;s2;s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16364.inp" -scrdir="/scratch/" chk=000254287.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 000254287 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 8 22 5 9 10 4 5 13 6 14 15 16 17 7 18 19 8 20 21 23 24 11 25 26 12 27 28 29 30 31 32 33 34 1.5035 1.4965 1.0264 1.4981 1.5007 1.5018 1.5419 1.5527 1.1214 1.5326 1.107 1.1073 1.1129 1.1097 1.534 1.1055 1.1061 1.5376 1.1042 1.1086 1.1117 1.1121 1.5297 1.1136 1.1112 1.5298 1.1132 1.1113 1.094 1.0985 1.0966 1.0941 1.0989 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 5 5 9 1 1 1 4 4 5 3 3 3 6 6 14 2 2 2 3 3 16 4 4 4 7 7 18 6 6 6 8 8 20 1 1 1 7 7 23 2 2 2 11 11 25 2 2 2 12 12 27 9 9 9 29 29 30 10 10 10 32 32 33 1 1 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 8 22 22 9 10 10 4 5 13 5 13 13 6 14 15 14 15 15 3 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.2598 109.5627 108.755 111.5985 110.9214 111.3874 109.6608 107.0966 111.5166 110.8029 108.479 109.2947 111.0268 109.6894 108.8514 109.7875 111.07 106.2964 108.6097 110.1614 113.0543 108.7514 110.6828 105.4871 110.0207 110.0249 110.2512 110.1374 110.2705 106.0684 110.8604 110.689 109.5047 109.8721 109.2127 106.5982 110.4721 112.6792 107.0922 109.632 109.7138 107.1391 109.9402 108.1155 112.8302 109.0245 110.1926 106.602 109.949 108.2527 112.8637 108.9069 110.1491 106.58 111.1262 110.7647 111.9184 108.0883 108.0148 106.7362 111.1253 110.723 111.9883 108.0321 107.9946 106.7835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 22 22 22 3 3 3 22 22 22 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 4 5 13 4 5 13 7 23 24 7 23 24 3 16 17 3 16 17 11 25 26 11 25 26 12 27 28 12 27 28 6 14 15 6 14 15 6 14 15 2 16 17 2 16 17 2 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 23 24 1 23 24 1 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -57.9551 -178.251 62.2203 -178.8954 60.8087 -58.72 57.9161 -65.0873 177.3551 179.3203 56.3169 -61.2408 -148.9183 -29.9076 87.8288 86.2448 -154.7445 -37.0081 73.4203 -167.6633 -50.0242 -162.0032 -43.0868 74.5523 -160.2228 -41.3619 76.3587 74.8212 -166.3179 -48.5973 56.8638 -64.6537 179.4271 174.8782 53.3606 -62.5586 -65.1449 173.3375 57.4184 -170.137 69.9702 -45.4707 70.2982 -49.5946 -165.0355 -49.1902 -169.083 75.4761 -56.2517 -177.7716 65.5828 65.2085 -56.3114 -172.9571 -177.5211 60.959 -55.6867 55.6532 177.8449 -64.9159 177.106 -60.7023 56.5368 -66.1698 56.0219 173.2611 -56.241 68.5188 -174.0826 -178.9078 -54.148 63.2506 64.5013 -170.739 -53.3404 172.5273 52.3631 -66.6185 54.1702 -65.9941 175.0243 -62.4988 177.3369 58.3553 170.8593 50.7942 -68.265 52.4007 -67.6643 173.2765 -64.1484 175.7865 56.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6446 LenP2D= 21579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.76D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00247 0.00367 0.00393 0.00487 0.00505 0.00538 0.00552 0.00706 0.01174 0.01886 0.02182 0.02883 0.03944 0.03954 0.04028 0.04382 0.04475 0.04588 0.04606 0.04848 0.05054 0.05326 0.05386 0.05408 0.05416 0.05506 0.05558 0.05580 0.05647 0.05979 0.06242 0.06735 0.07882 0.07966 0.08030 0.08478 0.08659 0.08953 0.09320 0.09374 0.09499 0.11909 0.12083 0.12856 0.12896 0.13034 0.13939 0.15439 0.15862 0.15988 0.16002 0.16029 0.16136 0.16323 0.17631 0.19107 0.19785 0.20361 0.21372 0.23281 0.24955 0.27066 0.27173 0.27673 0.28164 0.28557 0.29357 0.29591 0.31328 0.31572 0.31610 0.31891 0.32236 0.32265 0.32347 0.32378 0.32430 0.32515 0.32533 0.32740 0.32879 0.32924 0.33018 0.33101 0.33148 0.33246 0.33585 0.33846 0.34046 0.34230 0.34285 0.34489 0.35105 0.36534 0.42855 RFO step: Lambda=-2.78995343D-08. 1 2 0.00089914 0.00000038 0.00000027 0.00000011 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 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 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 2.80496 2.79979 1.94662 2.80389 2.81153 2.81249 2.91781 2.92200 2.12268 2.92248 2.09588 2.08870 2.08732 2.12162 2.92481 2.09180 2.09893 2.91734 2.09273 2.09234 2.11920 2.09037 2.91148 2.08881 2.11692 2.91196 2.08985 2.11780 2.09058 2.08629 2.08803 2.09053 2.08612 2.08832 1.98475 1.94785 1.95623 1.97353 1.96169 1.97090 1.90335 1.89725 1.94153 1.95477 1.87164 1.89583 1.93818 1.88771 1.89654 1.90817 1.94822 1.88324 1.97128 1.90995 1.93998 1.87794 1.90419 1.85592 1.92822 1.92750 1.90922 1.92826 1.90578 1.86357 1.92432 1.93404 1.91138 1.91327 1.89689 1.88310 1.91769 1.95964 1.89610 1.88831 1.92493 1.87691 1.97055 1.88102 1.94320 1.89306 1.91531 1.85612 1.97358 1.87853 1.94264 1.89227 1.91603 1.85594 1.92884 1.92083 1.95154 1.89921 1.88016 1.88166 1.92855 1.91975 1.95472 1.89899 1.87752 1.88265 -1.03779 3.10968 1.02298 3.01138 0.87567 -1.21103 1.04627 -1.05608 -3.12967 -3.00723 1.17361 -0.89999 -2.58464 -0.49312 1.55153 1.44170 -2.74997 -0.70532 1.31917 -2.87366 -0.84441 -2.71188 -0.62152 1.40772 -2.70060 -0.61105 1.41619 1.32438 -2.86926 -0.84202 0.97490 -1.11890 3.12423 3.07561 0.98181 -1.05825 -1.12931 3.06007 1.02001 -2.99309 1.18027 -0.82632 1.18584 -0.92398 -2.93057 -0.87810 -2.98792 1.28867 -0.95741 -3.09599 1.14102 1.12418 -1.01441 -3.06058 -3.07672 1.06788 -0.97830 0.94994 3.07135 -1.13645 3.08808 -1.07369 1.00169 -1.15055 0.97087 3.04625 -0.97596 1.16901 -3.06572 -3.10967 -0.96470 1.08376 1.11919 -3.01903 -0.97057 3.12235 1.02424 -1.06654 1.03893 -1.05918 3.13323 -0.98199 -3.08010 1.11230 3.10609 1.00915 -1.08423 1.02444 -1.07250 3.11730 -0.99621 -3.09316 1.09665 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00007 -0.00008 -0.00004 -0.00008 0.00008 0.00008 0.00004 -0.00007 -0.00002 0.00006 0.00002 -0.00004 0.00005 0.00003 -0.00006 -0.00006 0.00008 -0.00001 0.00002 -0.00018 -0.00024 -0.00018 0.00039 0.00032 0.00039 0.00010 0.00018 0.00014 -0.00046 -0.00038 -0.00042 -0.00006 -0.00013 -0.00004 0.00017 0.00010 0.00019 0.00019 0.00024 0.00022 0.00005 0.00010 0.00008 0.00063 0.00065 0.00064 0.00081 0.00083 0.00082 0.00022 0.00035 0.00033 0.00028 0.00041 0.00039 0.00021 0.00034 0.00033 -0.00114 -0.00099 -0.00110 -0.00119 -0.00104 -0.00115 -0.00116 -0.00101 -0.00112 0.00001 0.00004 -0.00004 -0.00009 -0.00006 -0.00013 -0.00008 -0.00006 -0.00013 -0.00005 0.00004 -0.00001 -0.00007 0.00002 -0.00003 -0.00001 0.00009 0.00004 -0.00010 -0.00023 -0.00009 -0.00022 -0.00035 -0.00021 -0.00018 -0.00031 -0.00017 0.00002 0.00005 -0.00004 0.00007 0.00010 0.00001 -0.00009 -0.00006 -0.00016 0.00051 0.00043 0.00048 0.00056 0.00047 0.00052 0.00042 0.00033 0.00038 2.80509 2.79998 1.94674 2.80386 2.81149 2.81252 2.91775 2.92198 2.12267 2.92252 2.09591 2.08871 2.08729 2.12165 2.92484 2.09177 2.09893 2.91735 2.09275 2.09234 2.11919 2.09033 2.91146 2.08879 2.11696 2.91197 2.08983 2.11783 2.09059 2.08628 2.08804 2.09052 2.08611 2.08834 1.98454 1.94768 1.95606 1.97347 1.96172 1.97075 1.90335 1.89727 1.94154 1.95480 1.87163 1.89576 1.93821 1.88766 1.89656 1.90807 1.94828 1.88326 1.97126 1.90983 1.94005 1.87797 1.90415 1.85602 1.92812 1.92753 1.90923 1.92828 1.90579 1.86361 1.92439 1.93409 1.91129 1.91328 1.89686 1.88308 1.91768 1.95954 1.89608 1.88830 1.92498 1.87701 1.97054 1.88093 1.94310 1.89315 1.91535 1.85620 1.97351 1.87849 1.94256 1.89235 1.91611 1.85598 1.92877 1.92081 1.95160 1.89923 1.88012 1.88171 1.92857 1.91969 1.95466 1.89907 1.87751 1.88268 -1.03797 3.10944 1.02280 3.01177 0.87599 -1.21064 1.04637 -1.05589 -3.12953 -3.00769 1.17323 -0.90041 -2.58470 -0.49324 1.55149 1.44187 -2.74987 -0.70513 1.31936 -2.87342 -0.84419 -2.71184 -0.62142 1.40780 -2.69997 -0.61039 1.41683 1.32519 -2.86842 -0.84120 0.97512 -1.11855 3.12456 3.07589 0.98222 -1.05786 -1.12911 3.06041 1.02033 -2.99424 1.17928 -0.82742 1.18465 -0.92502 -2.93172 -0.87926 -2.98893 1.28755 -0.95740 -3.09595 1.14098 1.12409 -1.01447 -3.06072 -3.07681 1.06782 -0.97843 0.94988 3.07139 -1.13646 3.08800 -1.07367 1.00166 -1.15055 0.97095 3.04629 -0.97606 1.16878 -3.06582 -3.10988 -0.96505 1.08355 1.11901 -3.01934 -0.97074 3.12237 1.02429 -1.06659 1.03901 -1.05907 3.13324 -0.98208 -3.08016 1.11215 3.10661 1.00958 -1.08376 1.02500 -1.07203 3.11783 -0.99579 -3.09282 1.09703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.004201 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.504208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 8 22 5 9 10 4 5 13 6 14 15 16 17 7 18 19 8 20 21 23 24 11 25 26 12 27 28 29 30 31 32 33 34 1.4843 1.4816 1.0301 1.4838 1.4878 1.4883 1.544 1.5463 1.1233 1.5465 1.1091 1.1053 1.1046 1.1227 1.5477 1.1069 1.1107 1.5438 1.1074 1.1072 1.1214 1.1062 1.5407 1.1054 1.1202 1.5409 1.1059 1.1207 1.1063 1.104 1.1049 1.1063 1.1039 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 5 5 9 1 1 1 4 4 5 3 3 3 6 6 14 2 2 2 3 3 16 4 4 4 7 7 18 6 6 6 8 8 20 1 1 1 7 7 23 2 2 2 11 11 25 2 2 2 12 12 27 9 9 9 29 29 30 10 10 10 32 32 33 1 1 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 8 22 22 9 10 10 4 5 13 5 13 13 6 14 15 14 15 15 3 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 7 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 113.7181 111.6033 112.0838 113.0747 112.3964 112.9244 109.0537 108.7043 111.2416 111.9998 107.237 108.6229 111.0494 108.1577 108.6639 109.3303 111.6248 107.9017 112.9462 109.4321 111.1526 107.5981 109.1023 106.3365 110.4789 110.4378 109.3903 110.4812 109.1934 106.7748 110.2553 110.8125 109.5139 109.6224 108.6838 107.8939 109.8755 112.2789 108.6386 108.192 110.2903 107.5391 112.9045 107.7745 111.3374 108.4641 109.739 106.348 113.0779 107.6319 111.3051 108.4189 109.7804 106.3373 110.5146 110.0556 111.8149 108.8167 107.7252 107.811 110.4976 109.9936 111.9972 108.804 107.5738 107.8681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 22 22 22 3 3 3 22 22 22 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 4 5 13 4 5 13 7 23 24 7 23 24 3 16 17 3 16 17 11 25 26 11 25 26 12 27 28 12 27 28 6 14 15 6 14 15 6 14 15 2 16 17 2 16 17 2 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 23 24 1 23 24 1 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -59.461 178.1715 58.6124 172.5397 50.1722 -69.3869 59.9468 -60.5088 -179.3171 -172.3016 67.2429 -51.5654 -148.0888 -28.2536 88.8961 82.6032 -157.5617 -40.4119 75.5831 -164.6483 -48.381 -155.3794 -35.6107 80.6565 -154.7328 -35.0103 81.1419 75.8813 -164.3962 -48.244 55.8579 -64.1081 179.005 176.2195 56.2534 -60.6335 -64.7049 175.3291 58.4422 -171.4916 67.6247 -47.3446 67.9437 -52.94 -167.9093 -50.3116 -171.1954 73.8353 -54.8555 -177.3872 65.3755 64.4106 -58.1212 -175.3585 -176.2834 61.1849 -56.0525 54.4274 175.9756 -65.1138 176.9338 -61.5181 57.3925 -65.9215 55.6267 174.5373 -55.9185 66.9793 -175.653 -178.1708 -55.273 62.0947 64.1248 -172.9775 -55.6098 178.8973 58.6845 -61.1085 59.5264 -60.6864 179.5206 -56.264 -176.4768 63.7302 177.966 57.8199 -62.122 58.6963 -61.4498 178.6083 -57.0787 -177.2248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,6,7,4,8,5,3,1,2/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s6;s1s7;s2;s2;s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770346 0.000000 1.503470 2.477848 0.000000 2.489534 3.059660 1.541895 0.000000 2.458427 1.498088 1.552698 2.547324 0.000000 2.929951 4.465788 2.534222 1.532646 3.908523 0.000000 2.492653 5.292821 2.943061 2.512377 4.340149 1.534012 0.000000 1.496488 4.960673 2.490878 2.931895 3.822870 2.529289 1.537618 0.000000 4.909309 1.500706 3.756507 4.083302 2.480221 5.586904 6.420703 6.197334 0.000000 4.387055 1.501839 3.203612 4.105318 2.471154 5.287742 6.070116 5.485623 2.480211 0.000000 5.191588 2.481492 4.095220 3.888667 3.080496 5.367690 6.256659 6.365207 1.529675 3.801782 0.000000 5.643914 2.482623 4.303949 4.853444 3.789447 5.918333 6.953533 6.567678 3.094896 1.529766 4.264385 0.000000 2.180553 2.634031 1.121432 2.175126 2.195265 2.808527 3.368647 2.796126 4.103313 2.852591 4.682615 3.785234 0.000000 2.772588 3.406465 2.180139 1.106984 2.733155 2.173278 2.796561 3.350539 4.090369 4.685216 3.571623 5.516109 3.094192 0.000000 3.443294 2.720853 2.169530 1.107291 2.794816 2.189823 3.486001 3.938031 3.651542 3.764539 3.420082 4.202781 2.472764 1.771839 0.000000 2.769899 2.152252 2.181857 2.694643 1.112933 4.114085 4.449826 4.138568 2.536919 3.399551 2.653418 4.622212 3.102336 2.408465 3.025311 0.000000 2.597391 2.185801 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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 H 1S 2S 14 H 1S 2S 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 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 1 N 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 H 1S|2S|14 H 1S|2S|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 1.15948 0.83084 0.83879 0.81619 0.89217 1.17536 0.94287 0.08511 0.43707 0.13564 1.15954 0.83074 0.83843 0.79167 0.91749 0.94689 1.10662 0.09549 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0.27812 0.51525 0.28661 0.51580 0.29610 0.51539 0.28116 0.51528 0.29654 0.51454 0.27534 0.51098 0.25986 0.51616 0.27097 0.51458 0.27457 0.51036 0.25732 0.51654 0.27253 0.5256 -0.7587 -0.9367 1.3150 -74.1144 -78.6863 -74.6708 2.5515 -0.3323 1.9277 1.7094 -2.8625 1.1530 2.5515 -0.3323 1.9277 -9.4728 1.1284 0.1350 0.3965 0.4905 1.1768 -8.7432 1.4385 4.1072 -0.4804 -2697.0188 -632.1417 -572.3105 77.3910 53.8082 75.2309 -55.3844 49.7284 -72.9043 -572.8166 -551.4938 -205.6525 -16.6837 5.5221 19.5637 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,6,7,4,8,5,3,1,2/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s6;s1s7;s2;s2;s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.795653 0.000000 1.484322 2.526133 0.000000 2.466500 3.123171 1.544036 0.000000 2.462953 1.483757 1.546253 2.561964 0.000000 2.907906 4.548170 2.547753 1.546508 3.929832 0.000000 2.476615 5.370658 2.959151 2.542057 4.371668 1.547743 0.000000 1.481587 4.997332 2.483439 2.938850 3.820034 2.536379 1.543789 0.000000 4.912476 1.487798 3.786449 4.147341 2.479007 5.668687 6.490908 6.215840 0.000000 4.428959 1.488304 3.233938 4.108978 2.469687 5.305185 6.105788 5.507079 2.480645 0.000000 5.283564 2.524186 4.209336 4.044382 3.167992 5.544072 6.433630 6.489790 1.540687 3.813642 0.000000 5.678069 2.527349 4.336259 4.851676 3.804224 5.922165 6.976859 6.580474 3.174653 1.540943 4.304212 0.000000 2.161731 2.703655 1.123272 2.161865 2.182185 2.797716 3.356413 2.764617 4.155412 2.896364 4.803949 3.827034 0.000000 2.724829 3.458417 2.163671 1.109095 2.753693 2.181124 2.813259 3.339425 4.151711 4.693224 3.735617 5.527483 3.074879 0.000000 3.417351 2.786145 2.167490 1.105294 2.795521 2.207542 3.515405 3.939099 3.733688 3.741909 3.583465 4.177560 2.459102 1.790363 0.000000 2.740414 2.124166 2.154925 2.717725 1.104562 4.143419 4.482631 4.123351 2.524437 3.387671 2.752325 4.637382 3.077234 2.443692 3.046478 0.000000 2.606019 2.159690 2.188062 3.515051 1.122713 4.719804 4.903100 4.018446 3.004240 2.612945 3.961469 4.130011 2.606425 3.715029 3.852203 1.782743 0.000000 3.907895 5.223472 3.510964 2.193747 4.745405 1.106932 2.195389 3.502979 6.189286 6.085910 5.815278 6.548382 3.808073 2.513032 2.565462 4.808826 5.635982 0.000000 3.337291 4.705815 2.831280 2.183098 4.273574 1.110704 2.181627 2.819197 5.974011 5.170655 6.047221 5.620246 2.619614 3.096464 2.519038 4.732852 4.984527 1.780067 0.000000 3.433403 6.372513 3.957406 3.510597 5.424914 2.199980 1.107427 2.181270 7.540755 7.005297 7.479936 7.787329 4.166385 3.836475 4.373317 5.585406 5.914785 2.558349 2.503030 0.000000 2.745260 5.642081 3.368029 2.821446 4.546847 2.183188 1.107220 2.168954 6.571268 6.577298 6.323934 7.529287 4.042173 2.639407 3.844287 4.385396 5.100545 2.512109 3.095142 1.790481 0.000000 1.030106 3.980821 2.095287 3.380069 2.613897 3.892358 3.390504 2.098524 5.062230 4.394783 5.658322 5.772351 2.542197 3.632025 4.224706 2.992645 2.296312 4.920687 4.189934 4.243481 3.652731 0.000000 2.170832 5.182644 2.793581 3.370916 4.194258 2.817289 2.172992 1.121432 6.541158 5.409445 6.981302 6.357161 2.602897 4.045307 4.188620 4.739302 4.324028 3.828000 2.640480 2.467956 3.083741 2.546408 0.000000 2.113362 5.875623 3.421901 3.932696 4.575962 3.500957 2.188901 1.106174 7.020219 6.379968 7.289337 7.546476 3.763807 4.144997 4.978237 4.762254 4.596266 4.352455 3.837488 2.537367 2.480958 2.388508 1.796914 0.000000 5.831669 2.106989 4.606539 4.936352 3.396310 6.401953 7.350068 7.080600 1.105351 2.534690 2.161997 2.724965 4.768417 5.063147 4.343912 3.602903 3.833899 6.887640 6.574034 8.360825 7.515406 5.953255 7.287105 7.934876 0.000000 5.060611 2.163634 4.189069 4.790214 2.682404 6.315589 6.925891 6.475938 1.120225 2.937607 2.189618 3.883732 4.643578 4.684324 4.581694 2.579555 2.833513 6.914047 6.680556 8.006266 6.928379 5.022350 6.865193 7.149137 1.781505 0.000000 3.878202 2.105984 2.817553 3.897079 2.515906 4.863069 5.534989 4.793141 3.397640 1.105902 4.617682 2.162038 2.190711 4.643035 3.715346 3.595063 2.513419 5.757819 4.594361 6.352347 6.136299 3.787663 4.539328 5.652759 3.609738 3.786039 0.000000 4.944324 2.164032 3.963135 5.006764 2.930291 6.247179 6.896916 6.134490 2.681028 1.120694 4.193804 2.190731 3.721963 5.473619 4.743725 3.740438 2.687282 7.070666 6.163316 7.823946 7.307380 4.698868 6.069364 6.891600 2.642569 2.729170 1.782197 0.000000 6.278197 3.475413 5.276325 5.119223 4.136730 6.605199 7.463874 7.523579 2.189114 4.625433 1.106288 5.012648 5.882658 4.718901 4.658288 3.631288 4.797913 6.817099 7.137471 8.515535 7.276701 6.594813 8.051820 8.275277 2.502465 2.508549 5.526006 4.827768 0.000000 5.541857 2.778129 4.318596 3.844341 3.597161 5.229310 6.328444 6.578577 2.181555 3.983167 1.104015 4.152502 4.790363 3.658386 3.140280 3.349612 4.543184 5.357247 5.658495 7.303782 6.296447 6.055552 6.992332 7.473713 2.502019 3.106318 4.739751 4.587208 1.797388 0.000000 4.694479 2.823944 3.841041 3.596979 2.920820 5.066471 5.777101 5.887343 2.204505 4.272255 1.104940 5.010925 4.649117 3.034991 3.406302 2.179139 3.744936 5.324015 5.736536 6.842353 5.520711 5.128778 6.523896 6.599794 3.098193 2.575617 4.890370 4.672793 1.785799 1.784938 0.000000 6.302518 3.477488 5.061058 5.716623 4.610901 6.658788 7.648023 7.125544 4.146677 2.189101 5.369793 1.106259 4.385680 6.471650 5.104691 5.530119 4.742605 7.341383 6.222926 8.390020 8.289983 6.282259 6.758708 8.056715 3.633264 4.708251 2.496591 2.514555 6.031826 5.251535 6.072527 0.000000 5.576514 2.774318 4.156893 4.382552 3.967960 5.292236 6.493266 6.296500 3.595391 2.180920 4.418274 1.103926 3.579829 5.154131 3.581713 4.780264 4.509709 5.816954 4.905694 7.227960 7.100523 5.845245 6.032366 7.333455 3.276293 4.486320 2.505925 3.106920 5.227581 4.015955 5.058452 1.797148 0.000000 6.403296 2.838193 5.035054 5.410629 4.277449 6.602634 7.714182 7.404702 2.938723 2.207125 3.974912 1.105092 4.702688 5.933240 4.644395 4.924309 4.652491 7.128050 6.410528 8.575374 8.162806 6.517981 7.287110 8.366261 2.152582 3.663632 3.100024 2.573606 4.480708 3.820918 4.861614 1.784174 1.785638 0.000000 1.4425274 0.4560787 0.4260246 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= 163 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6786 NPrTT= 33214 LenC2= 6439 LenP2D= 21510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.86D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -502.724491520402 -502.812332327960 -0.087840807558 -503.029079801160 -0.216747473200 -503.030176353472 -0.001096552312 -503.033541217186 -0.003364863714 -503.033583451061 -0.000042233875 -503.033591018527 -0.000007567466 -503.033481270683 0.000109747844 -503.033481316038 -0.000000045354 -503.033481446464 -0.000000130426 -503.033481472554 -0.000000026090 -503.033481473825 -0.000000001271 -503.033481473843 -0.000000000019 -503.033481473838 0.000000000005 -503.033481474 14 5.004178779282e+02 -2.714149098635e+03 9.376969244988e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06797712e-01 -2.98492169e-01 -3.68531531e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003415450 -0.010185264 0.010732180 0.007564530 0.008298291 -0.016440515 -0.000176721 0.015182586 -0.006434728 0.005929993 -0.004084299 0.001368868 -0.002086127 -0.005363099 0.012601759 -0.001370845 0.000122228 0.006735073 -0.004947425 0.002194631 -0.000460300 -0.002468179 0.011551094 -0.004726761 -0.001329402 -0.009792886 0.006185212 -0.008147466 -0.001830245 0.008283607 0.000402126 0.000765202 0.003073589 0.000205005 -0.003319761 0.001314615 -0.000004375 0.000974046 0.001097680 -0.001468174 0.001909353 -0.002461157 -0.000004291 -0.000362736 -0.002409901 -0.001422353 -0.006579352 -0.000852073 0.001698305 -0.002380491 -0.005797487 -0.000497818 0.000127650 0.001466762 0.000184661 -0.002185618 -0.002042447 -0.002144656 -0.001579008 -0.000893924 0.001478785 -0.000240064 -0.001159569 0.002789343 0.002589886 -0.005445532 0.000810187 -0.004892447 0.000676948 0.000989190 -0.002423431 0.001550788 -0.004717834 0.002927611 -0.000704468 -0.000200837 0.001813309 -0.004353422 0.002872634 0.002735908 0.002355617 0.001756790 0.003457650 -0.002849795 0.006102988 0.004967170 0.001781595 -0.000002018 -0.004154012 0.001572488 -0.002754234 0.004369044 -0.001008476 0.002548730 -0.005774789 -0.004953383 -0.003934112 -0.000159466 0.001704778 0.005759051 0.001321310 0.000492378 0.016440515 0.004663604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.038085605559 -503.038095282054 -0.000009676496 -503.038095188523 0.000000093532 -503.038095335913 -0.000000147391 -503.038095337008 -0.000000001095 -503.038095337112 -0.000000000104 -503.038095337123 -0.000000000011 -503.038095337107 0.000000000016 -503.038095337 8 5.002869566310e+02 -2.706592561971e+03 9.339620237879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 939524096 MDV= 847885608 LenX= 847885608 LenY= 847858271 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -13.978605 -13.968395 -9.913041 -9.911894 -9.911799 -9.908381 -9.907653 -9.879914 -9.879510 -9.878236 -9.875885 -9.871499 -0.830676 -0.812227 -0.695483 -0.686689 -0.679939 -0.646478 -0.595294 -0.555636 -0.553341 -0.532802 -0.495426 -0.481202 -0.443249 -0.422203 -0.413549 -0.394929 -0.388533 -0.377048 -0.373172 -0.367738 -0.352888 -0.347273 -0.333399 -0.328823 -0.323822 -0.311138 -0.305311 -0.303246 -0.294287 -0.283210 -0.277556 -0.269932 -0.259058 -0.257080 -0.159377 -0.153031 0.072128 0.084864 0.086452 0.100093 0.107682 0.111873 0.118288 0.120694 0.126235 0.128183 0.132454 0.146110 0.149216 0.152216 0.163647 0.170609 0.172370 0.177346 0.179617 0.185638 0.188560 0.192277 0.199302 0.206078 0.208512 0.210598 0.216775 0.224055 0.225674 0.232586 0.234569 0.249138 0.257419 0.269182 0.275464 0.283301 0.302999 0.306154 0.309593 0.316428 0.322538 0.338952 0.348441 0.354051 0.361371 0.374088 0.387866 0.391557 0.405703 0.407963 0.430586 0.439090 0.450288 0.460673 0.470108 0.472600 0.493948 0.504008 0.513523 0.532583 0.546598 0.554598 0.607203 0.620593 0.690850 0.725355 0.760927 0.798135 0.839966 0.857853 0.874768 0.893912 0.915289 0.921298 0.949340 0.951698 0.975131 0.983047 0.992914 1.010892 1.040159 1.050436 1.058802 1.065901 1.088838 1.107358 1.111353 1.119770 1.124865 1.135475 1.145310 1.170092 1.194964 1.210174 1.220373 1.237379 1.248597 1.300152 1.377741 1.382305 1.420308 1.473066 1.529861 1.568429 22.482476 22.519538 22.564916 22.586154 22.617530 22.639011 22.652985 22.671272 22.691570 22.699376 31.535681 31.552878 22.049671 22.048899 15.959108 15.959203 15.959195 15.959299 15.957378 15.958507 15.957935 15.957106 15.957106 15.957105 1.680974 1.722626 1.440188 1.444069 1.392746 1.462341 1.498291 1.428618 1.382744 1.445429 1.379973 1.169793 1.084344 1.109786 1.110319 1.052793 1.048879 1.057036 1.092456 1.075464 1.142834 1.224561 1.172618 1.202325 1.185040 1.214248 1.175310 1.209782 1.192097 1.202940 1.239829 1.110130 1.432663 1.354726 1.634834 1.690161 1.187758 1.049793 1.029814 1.195377 1.350371 1.080138 1.106507 1.277305 1.078001 1.112298 1.144276 1.290477 1.247341 1.109240 1.097778 1.105192 1.052582 1.266102 1.152325 1.162697 1.064262 1.111917 1.483102 1.231530 1.288696 1.343526 1.219971 1.435435 1.276111 1.199294 1.348080 1.521668 1.435541 1.345560 1.460090 1.289108 1.475806 1.432498 1.494571 1.649014 1.361336 1.821258 1.440751 1.816450 1.917871 1.709552 2.247251 1.940288 2.326552 2.080108 1.980165 2.362862 1.570652 2.046444 2.391839 2.567317 2.190733 2.246455 2.007708 1.942342 2.172081 2.116895 1.819973 1.838773 2.094042 2.014058 2.340217 2.304488 2.647344 2.599406 3.038723 3.046055 2.697946 2.914248 2.954684 2.973588 3.004061 2.780228 2.963548 2.886190 2.665267 2.954179 2.608647 2.708156 2.704683 2.621878 2.644186 2.599900 2.591341 2.616210 2.631959 2.677042 2.677899 2.696161 2.876296 2.721480 2.684458 2.877433 2.775161 2.718909 2.832735 3.010657 3.991061 3.620161 57.413736 57.404824 57.410986 57.414609 57.401530 57.382467 57.382868 57.388450 57.383788 57.378759 80.072429 80.072356 5.002869566310D+02 PT1323.900S 2018-02-14T11:31:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.313511 -0.112815 -0.048646 -0.375483 -0.433180 -0.427238 -0.355754 -0.429735 -0.313364 -0.316499 -0.687944 -0.697061 0.187955 0.186417 0.225092 0.217433 0.189192 0.211245 0.192239 0.189301 0.203511 0.239639 0.178268 0.206831 0.198140 0.188098 0.203450 0.188178 0.210121 0.229157 0.212868 0.210842 0.232323 0.210930 0.00000 -9.90838 -9.90765 -9.87991 -9.87951 -9.87824 -9.87588 -9.87150 -0.83068 -0.81223 -0.69548 -0.68669 -0.67994 -0.64648 -0.59529 -0.55564 -0.55334 -0.53280 -0.49543 -0.48120 -0.44325 -0.42220 -0.41355 -0.39493 -0.38853 -0.37705 -0.37317 -0.36774 -0.35289 -0.34727 -0.33340 -0.32882 -0.32382 -0.31114 -0.30531 -0.30325 -0.29429 -0.28321 -0.27756 -0.26993 -0.25906 -0.25708 -0.15938 -0.15303 0.07213 0.08486 0.08645 0.10009 0.10768 0.11187 0.11829 0.12069 0.12623 0.12818 0.13245 0.14611 0.14922 0.15222 0.16365 0.17061 0.17237 0.17735 0.17962 0.18564 0.18856 0.19228 0.19930 0.20608 0.20851 0.21060 0.21677 0.22405 0.22567 0.23259 0.23457 0.24914 0.25742 0.26918 0.27546 0.28330 0.30300 0.30615 0.30959 0.31643 0.32254 0.33895 0.34844 0.35405 0.36137 0.37409 0.38787 0.39156 0.40570 0.40796 0.43059 0.43909 0.45029 0.46067 0.47011 0.47260 0.49395 0.50401 0.51352 0.53258 0.54660 0.55460 0.60720 0.62059 0.69085 0.72536 0.76093 0.79813 0.83997 0.85785 0.87477 0.89391 0.91529 0.92130 0.94934 0.95170 0.97513 0.98305 0.99291 1.01089 1.04016 1.05044 1.05880 1.06590 1.08884 1.10736 1.11135 1.11977 1.12487 1.13548 1.14531 1.17009 1.19496 1.21017 1.22037 1.23738 1.24860 1.30015 1.37774 1.38230 1.42031 1.47307 1.52986 1.56843 22.48248 22.51954 22.56492 22.58615 22.61753 22.63901 22.65298 22.67127 22.69157 22.69938 31.53568 31.55288 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 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 -13.97861 -13.96840 -9.91304 -9.91189 -9.91180 -9.90838 -9.90765 -9.87991 -9.87951 -9.87824 -9.87588 -9.87150 -0.83068 -0.81223 -0.69548 -0.68669 -0.67994 -0.64648 -0.59529 -0.55564 -0.55334 -0.53280 -0.49543 -0.48120 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 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 H 1S|2S|14 H 1S|2S|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 1.15937 0.83099 0.82979 0.79365 0.89980 1.17260 0.96794 0.07571 0.42463 0.16455 1.15940 0.83091 0.82768 0.76507 0.91935 0.94853 1.14030 0.08174 0.10166 0.32994 1.17440 0.81407 0.73327 0.54451 0.82592 0.88452 0.86568 -0.01589 0.11670 0.08244 1.17429 0.81419 0.72553 0.60662 0.88559 0.91278 0.86311 0.10530 0.18604 0.10073 1.17435 0.81410 0.73006 0.67229 0.82691 0.89464 0.90485 0.06273 0.17442 0.18719 1.17430 0.81424 0.72243 0.62914 0.85745 0.89345 0.90143 0.06167 0.16417 0.20243 1.17430 0.81426 0.72628 0.60602 0.88978 0.91276 0.85251 0.14711 0.17854 0.04906 1.17435 0.81426 0.73192 0.62795 0.81702 0.90629 0.89753 0.09216 0.21630 0.14376 1.17436 0.81425 0.73454 0.61258 0.84565 0.88024 0.89487 0.12855 0.11283 0.12028 1.17436 0.81424 0.73407 0.61626 0.92487 0.83486 0.86036 0.15579 0.06154 0.14475 1.17426 0.81434 0.72732 0.67829 0.91600 0.90945 0.87812 0.21171 0.20608 0.15553 1.17426 0.81434 0.72721 0.67643 0.91005 0.88630 0.90728 0.20895 0.17591 0.19816 0.51469 0.30904 0.51159 0.30530 0.51167 0.26628 0.51540 0.26421 0.51274 0.31065 0.51545 0.27344 0.51303 0.30001 0.51412 0.29987 0.51219 0.28373 0.50801 0.24859 0.51224 0.31680 0.51701 0.27534 0.51823 0.28121 0.51302 0.30102 0.51811 0.27362 0.51245 0.30324 0.50962 0.28645 0.50912 0.26736 0.51229 0.27529 0.50966 0.28504 0.50909 0.26464 0.51245 0.27965 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.319013 -0.104568 -0.025604 -0.374204 -0.441532 -0.420729 -0.350626 -0.421542 -0.318142 -0.321105 -0.671113 -0.678882 0.176277 0.183105 0.222043 0.220392 0.176614 0.211111 0.186963 0.186017 0.204083 0.243398 0.170966 0.207656 0.200564 0.185965 0.208267 0.184309 0.203932 0.223517 0.212419 0.205294 0.226267 0.207898 0.00000 2.03495540e-01 -2.33177108e-01 -4.16543760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5172 -0.5927 -1.0587 1.3190 -74.1977 -78.4702 -75.0053 2.0065 0.0636 1.1679 1.6933 -2.5791 0.8857 2.0065 0.0636 1.1679 -8.8436 1.4288 -0.6703 0.7008 0.8229 0.0537 -9.3658 2.7028 2.9068 1.1984 -2754.6141 -655.5663 -564.2938 66.0180 52.2002 65.6593 -50.3453 45.5151 -71.6015 -584.5638 -560.7755 -206.2245 -16.5076 5.0735 11.6159 0 -503.0380953 2.907E-9 1.4E-5 1.2589618,-1.9174918,0.65853,1.4918117,0.0473138,0.8682681 C01 [X(C10H22N2)] 0.2034955 -0.2331771 -0.4165438 @ 0.000011129 0.000055423 0.000011448 -0.000011382 0.000020342 0.000011639 0.000020287 -0.000010539 0.000022671 0.000021661 -0.000009057 -0.000016881 0.000016447 -0.000009909 0.000007444 -0.000009334 -0.000000675 0.000041317 0.000001318 0.000004258 -0.000004107 -0.000062333 -0.000018431 -0.000005567 0.000008369 -0.000016980 0.000001942 0.000004375 -0.000015723 -0.000000580 -0.000020590 -0.000008325 -0.000002928 -0.000011186 -0.000020690 0.000023210 -0.000000745 -0.000002235 0.000001542 -0.000007828 0.000012353 -0.000005553 0.000003542 0.000005712 0.000001771 0.000010459 -0.000009902 -0.000000475 -0.000006854 -0.000014448 -0.000016970 0.000002721 0.000012574 -0.000004184 -0.000000446 0.000008603 0.000002352 -0.000005435 0.000008086 0.000003645 0.000007183 0.000004157 -0.000001245 0.000006639 -0.000009702 -0.000039922 0.000011467 -0.000000386 0.000008751 0.000013303 -0.000002959 0.000004569 -0.000010281 -0.000010057 -0.000009297 -0.000007077 0.000000213 -0.000019670 -0.000004617 0.000005248 0.000011256 0.000002266 -0.000000863 -0.000004534 0.000006318 0.000005522 -0.000016980 0.000005562 0.000003936 -0.000009539 0.000004796 0.000010621 -0.000006446 0.000002015 -0.000000218 0.000005215 -0.000004020 0.000006295 0.000001278 0.000002272 -0.000002245 0.000004829 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,6,7,4,8,5,3,1,2/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s6;s1s7;s2;s2;s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000254287 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,4,8,5,3,1,2/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s6;s1s7;s2;s2;s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16957.inp" -scrdir="/scratch/" chk=000254287-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 000254287 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000062 0.058447 0.015853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.765450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.3054549383 164 376 164 48 48 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 34 34 34 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,6,7,4,8,5,3,1,2/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s6;s1s7;s2;s2;s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.795652 0.000000 1.484322 2.526132 0.000000 2.466500 3.123171 1.544037 0.000000 2.462953 1.483757 1.546253 2.561964 0.000000 2.907906 4.548169 2.547753 1.546508 3.929831 0.000000 2.476615 5.370658 2.959152 2.542057 4.371668 1.547743 0.000000 1.481588 4.997332 2.483440 2.938850 3.820034 2.536380 1.543789 0.000000 4.912476 1.487799 3.786449 4.147341 2.479007 5.668687 6.490909 6.215841 0.000000 4.428960 1.488304 3.233938 4.108979 2.469687 5.305185 6.105789 5.507080 2.480646 0.000000 5.283565 2.524187 4.209336 4.044383 3.167992 5.544072 6.433630 6.489790 1.540687 3.813642 0.000000 5.678069 2.527349 4.336259 4.851677 3.804225 5.922165 6.976860 6.580475 3.174654 1.540943 4.304212 0.000000 2.161732 2.703655 1.123273 2.161866 2.182185 2.797716 3.356414 2.764618 4.155412 2.896364 4.803949 3.827034 0.000000 2.724830 3.458417 2.163671 1.109094 2.753693 2.181124 2.813260 3.339425 4.151711 4.693224 3.735617 5.527484 3.074880 0.000000 3.417352 2.786145 2.167490 1.105295 2.795521 2.207542 3.515406 3.939100 3.733688 3.741909 3.583465 4.177560 2.459103 1.790363 0.000000 2.740414 2.124166 2.154924 2.717725 1.104562 4.143419 4.482631 4.123352 2.524437 3.387672 2.752326 4.637382 3.077234 2.443692 3.046478 0.000000 2.606019 2.159690 2.188062 3.515051 1.122714 4.719804 4.903100 4.018446 3.004241 2.612945 3.961469 4.130011 2.606426 3.715030 3.852203 1.782743 0.000000 3.907896 5.223472 3.510964 2.193747 4.745405 1.106932 2.195390 3.502979 6.189286 6.085910 5.815278 6.548383 3.808073 2.513032 2.565462 4.808826 5.635982 0.000000 3.337291 4.705814 2.831280 2.183097 4.273574 1.110704 2.181627 2.819197 5.974011 5.170654 6.047221 5.620246 2.619614 3.096463 2.519038 4.732852 4.984527 1.780068 0.000000 3.433403 6.372513 3.957406 3.510596 5.424914 2.199980 1.107426 2.181270 7.540754 7.005297 7.479936 7.787329 4.166385 3.836475 4.373317 5.585406 5.914784 2.558349 2.503030 0.000000 2.745260 5.642081 3.368030 2.821446 4.546847 2.183188 1.107219 2.168954 6.571269 6.577299 6.323935 7.529287 4.042173 2.639408 3.844287 4.385396 5.100546 2.512109 3.095142 1.790480 0.000000 1.030106 3.980820 2.095286 3.380069 2.613897 3.892358 3.390504 2.098524 5.062229 4.394783 5.658321 5.772350 2.542197 3.632025 4.224706 2.992644 2.296311 4.920687 4.189934 4.243481 3.652731 0.000000 2.170832 5.182644 2.793581 3.370916 4.194258 2.817289 2.172993 1.121432 6.541159 5.409446 6.981303 6.357161 2.602898 4.045307 4.188621 4.739302 4.324028 3.828001 2.640480 2.467956 3.083741 2.546408 0.000000 2.113362 5.875623 3.421901 3.932695 4.575962 3.500957 2.188901 1.106174 7.020219 6.379968 7.289337 7.546476 3.763807 4.144998 4.978237 4.762253 4.596266 4.352455 3.837488 2.537366 2.480958 2.388508 1.796913 0.000000 5.831670 2.106990 4.606540 4.936353 3.396310 6.401953 7.350069 7.080601 1.105351 2.534690 2.161997 2.724965 4.768417 5.063147 4.343912 3.602904 3.833900 6.887640 6.574034 8.360825 7.515407 5.953255 7.287105 7.934876 0.000000 5.060611 2.163635 4.189069 4.790215 2.682405 6.315589 6.925892 6.475939 1.120225 2.937608 2.189619 3.883733 4.643578 4.684325 4.581695 2.579555 2.833513 6.914047 6.680556 8.006266 6.928380 5.022349 6.865194 7.149137 1.781506 0.000000 3.878203 2.105984 2.817553 3.897079 2.515907 4.863069 5.534989 4.793141 3.397640 1.105902 4.617682 2.162038 2.190711 4.643036 3.715346 3.595064 2.513419 5.757820 4.594360 6.352346 6.136299 3.787662 4.539328 5.652759 3.609739 3.786040 0.000000 4.944324 2.164032 3.963135 5.006765 2.930291 6.247178 6.896916 6.134490 2.681029 1.120694 4.193804 2.190731 3.721963 5.473619 4.743725 3.740438 2.687282 7.070666 6.163316 7.823945 7.307380 4.698867 6.069364 6.891600 2.642569 2.729170 1.782197 0.000000 6.278198 3.475414 5.276325 5.119223 4.136730 6.605199 7.463875 7.523580 2.189113 4.625434 1.106288 5.012649 5.882658 4.718901 4.658288 3.631288 4.797914 6.817099 7.137471 8.515536 7.276702 6.594813 8.051821 8.275278 2.502465 2.508549 5.526007 4.827768 0.000000 5.541857 2.778129 4.318596 3.844341 3.597160 5.229310 6.328444 6.578577 2.181555 3.983167 1.104015 4.152503 4.790363 3.658385 3.140280 3.349611 4.543184 5.357246 5.658495 7.303782 6.296447 6.055551 6.992332 7.473713 2.502019 3.106318 4.739751 4.587208 1.797387 0.000000 4.694478 2.823945 3.841041 3.596979 2.920820 5.066470 5.777101 5.887343 2.204505 4.272256 1.104941 5.010926 4.649117 3.034991 3.406302 2.179139 3.744937 5.324014 5.736535 6.842353 5.520711 5.128777 6.523896 6.599794 3.098193 2.575618 4.890371 4.672793 1.785799 1.784938 0.000000 6.302519 3.477488 5.061058 5.716623 4.610901 6.658787 7.648023 7.125544 4.146677 2.189101 5.369793 1.106259 4.385680 6.471650 5.104691 5.530120 4.742605 7.341383 6.222925 8.390020 8.289983 6.282259 6.758708 8.056715 3.633264 4.708251 2.496591 2.514556 6.031827 5.251536 6.072527 0.000000 5.576515 2.774318 4.156893 4.382553 3.967961 5.292236 6.493267 6.296501 3.595391 2.180920 4.418274 1.103926 3.579829 5.154131 3.581713 4.780264 4.509710 5.816954 4.905694 7.227960 7.100524 5.845245 6.032367 7.333455 3.276292 4.486320 2.505925 3.106920 5.227581 4.015955 5.058453 1.797148 0.000000 6.403296 2.838193 5.035054 5.410630 4.277449 6.602633 7.714182 7.404702 2.938723 2.207125 3.974912 1.105091 4.702687 5.933239 4.644394 4.924310 4.652491 7.128049 6.410527 8.575374 8.162806 6.517980 7.287109 8.366261 2.152582 3.663632 3.100024 2.573606 4.480709 3.820919 4.861615 1.784173 1.785637 0.000000 C10H22N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,6,7,4,8,5,3,1,2/E:(1,2)(3,4)/rA:34NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s6;s1s7;s2;s2;s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4425273 0.4560787 0.4260246 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= 6786 NPrTT= 33214 LenC2= 6439 LenP2D= 21510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.86D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 163 163 163 163 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -502.734392919806 -502.818802835983 -0.084409916177 -503.033205981621 -0.214403145637 -503.034559530172 -0.001353548551 -503.037843153810 -0.003283623639 -503.037877945384 -0.000034791574 -503.037884772866 -0.000006827482 -503.038136774184 -0.000252001318 -503.038137086762 -0.000000312578 -503.038137172628 -0.000000085867 -503.038137258001 -0.000000085373 -503.038137259370 -0.000000001369 -503.038137259495 -0.000000000125 -503.038137259515 -0.000000000020 -503.038137259513 0.000000000002 -503.038137260 15 5.002867184000e+02 -2.706592241235e+03 9.339619306367e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 939524096 MDV= 847885328 LenX= 847885328 LenY= 847857991 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792992. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.57D-15 1.00D-09 XBig12= 1.07D+02 1.65D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.57D-15 1.00D-09 XBig12= 6.84D+00 2.87D-01. 102 vectors produced by pass 2 Test12= 5.57D-15 1.00D-09 XBig12= 1.75D-02 1.11D-02. 102 vectors produced by pass 3 Test12= 5.57D-15 1.00D-09 XBig12= 3.24D-06 1.67D-04. 37 vectors produced by pass 4 Test12= 5.57D-15 1.00D-09 XBig12= 1.27D-10 9.30D-07. 3 vectors produced by pass 5 Test12= 5.57D-15 1.00D-09 XBig12= 3.07D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 448 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.254 1.043 114.943 1.039 0.985 110.186 193.285 1.193 183.567 2.705 -1.890 181.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655S 2018-02-14T11:38:33.000+01:00 -13.97858 -13.96842 -9.91303 -9.91191 -9.91180 -9.90839 -9.90765 -9.87993 -9.87952 -9.87824 -9.87588 -9.87151 -0.83067 -0.81223 -0.69549 -0.68669 -0.67994 -0.64648 -0.59529 -0.55564 -0.55334 -0.53280 -0.49542 -0.48121 -0.44326 -0.42220 -0.41355 -0.39493 -0.38853 -0.37705 -0.37318 -0.36774 -0.35289 -0.34727 -0.33340 -0.32883 -0.32382 -0.31114 -0.30531 -0.30324 -0.29429 -0.28321 -0.27755 -0.26993 -0.25906 -0.25708 -0.15939 -0.15302 0.07212 0.08486 0.08646 0.10009 0.10769 0.11187 0.11829 0.12070 0.12625 0.12820 0.13246 0.14611 0.14922 0.15222 0.16365 0.17061 0.17238 0.17735 0.17961 0.18564 0.18856 0.19228 0.19930 0.20608 0.20851 0.21060 0.21678 0.22406 0.22567 0.23259 0.23457 0.24914 0.25741 0.26920 0.27545 0.28331 0.30300 0.30615 0.30959 0.31642 0.32254 0.33895 0.34842 0.35404 0.36137 0.37407 0.38786 0.39155 0.40570 0.40797 0.43059 0.43908 0.45029 0.46067 0.47010 0.47260 0.49394 0.50400 0.51351 0.53258 0.54660 0.55456 0.60721 0.62062 0.69090 0.72535 0.76087 0.79814 0.83996 0.85784 0.87475 0.89390 0.91529 0.92130 0.94934 0.95169 0.97513 0.98305 0.99291 1.01090 1.04018 1.05041 1.05881 1.06590 1.08884 1.10736 1.11135 1.11977 1.12486 1.13547 1.14531 1.17009 1.19496 1.21017 1.22037 1.23738 1.24860 1.30016 1.37775 1.38231 1.42032 1.47306 1.52987 1.56842 22.48247 22.51954 22.56492 22.58615 22.61753 22.63901 22.65299 22.67127 22.69156 22.69937 31.53566 31.55290 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.318999 -0.104631 -0.026113 -0.373936 -0.441122 -0.421005 -0.350387 -0.421613 -0.318081 -0.321153 -0.671143 -0.678928 0.176394 0.183091 0.222035 0.220311 0.176530 0.211129 0.187024 0.185982 0.204054 0.243431 0.171013 0.207675 0.200544 0.185963 0.208274 0.184306 0.203935 0.223528 0.212403 0.205313 0.226271 0.207903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.075568 -0.104631 0.150281 0.031190 -0.044281 -0.022851 0.039649 -0.042925 0.068426 0.071427 -0.031276 -0.039441 0.00000 2.28975102e-01 -4.26099574e-01 -1.87511144e-01 1.41253557e+02 1.04271515e+00 1.14942793e+02 1.03929118e+00 9.84527995e-01 1.10186491e+02 -7.1434 -0.0004 -0.0001 0.0005 13.2617 16.1626 40.9981 52.8987 62.2766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8010 52.5285 62.1698 87.0578 111.9534 169.5326 200.7945 204.2970 230.9653 250.0790 280.4736 320.7803 340.1070 348.7592 427.4212 436.9401 449.3078 486.3447 500.1472 551.7897 680.4753 747.2085 790.2181 795.5138 799.6010 826.6673 849.3082 879.0985 914.5092 924.6823 964.3643 984.0890 998.8018 1058.3755 1068.1973 1073.6590 1076.7934 1084.2935 1086.8619 1109.1314 1127.8186 1132.3331 1156.5206 1182.6366 1204.9688 1210.3204 1249.8180 1257.6668 1271.1430 1283.3274 1288.5021 1306.3340 1307.6760 1328.4421 1334.4522 1343.0969 1358.1213 1363.8585 1365.8693 1381.5324 1386.6288 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