Gaussian 09 GINC-KIMIK2028 CBGUSER 000081556 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 347.11739999999975 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,22,21,19,20,23,24,1,2,8,7,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44ClClNNN2N2N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4;s4;s9;s10;s11;s12;s13s14;s15s16;s3s5;s4s6;s7s20;s8s19s21;s1s5s7;s2s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19120.inp" -scrdir="/scratch/" chk=000081556.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081556 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 35 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 23 24 9 10 19 11 12 20 19 23 20 24 21 23 22 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 17 35 36 18 37 38 18 39 40 41 42 43 44 22 21 22 1.7077 1.7078 1.4673 1.4699 1.4004 1.4673 1.4699 1.4004 1.3656 1.3408 1.3489 1.3408 1.3469 1.3449 1.3469 1.3448 1.5281 1.0979 1.0935 1.527 1.0973 1.0972 1.528 1.098 1.0932 1.5272 1.0974 1.0971 1.5237 1.0958 1.0973 1.5239 1.0974 1.0957 1.5236 1.0958 1.0973 1.5239 1.0974 1.0957 1.0955 1.0967 1.0956 1.0966 1.3985 1.3818 1.3944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 10 11 11 12 19 20 21 22 3 3 3 13 13 25 3 3 3 14 14 27 4 4 4 15 15 29 4 4 4 16 16 31 9 9 9 17 17 33 10 10 10 17 17 35 11 11 11 18 18 37 12 12 12 18 18 39 13 13 13 14 14 41 15 15 15 16 16 43 3 3 5 4 4 6 7 7 20 8 8 19 1 1 5 2 2 6 3 3 3 4 4 4 5 6 7 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 19 19 12 20 20 23 24 23 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 14 41 42 41 42 42 16 43 44 43 44 44 5 22 22 6 21 21 20 22 22 19 21 21 5 7 7 6 8 8 116.3612 119.4475 117.428 116.3669 119.4433 117.4245 115.9725 114.663 116.0672 116.0732 110.6157 108.5331 113.6377 109.4103 108.4924 105.997 110.5783 110.745 109.6426 107.967 110.1768 107.6743 110.6115 108.4412 113.9421 109.313 108.5152 105.8439 110.57 110.797 109.6724 107.8881 110.1484 107.7073 111.6285 109.6866 109.3079 109.7526 109.2876 107.0662 111.4244 109.4067 109.7476 109.2048 109.8825 107.0715 111.6391 109.6876 109.306 109.7293 109.3018 107.0652 111.4163 109.4042 109.7391 109.2119 109.8923 107.0741 110.1725 109.8751 109.8221 109.8866 109.8208 107.2152 110.169 109.8747 109.8324 109.8779 109.819 107.2195 118.6559 119.1001 122.2439 117.3592 117.7986 124.8422 122.2112 123.07 114.7188 120.9266 123.07 116.0034 116.7243 116.6327 126.643 116.7106 116.6565 126.6328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 10 10 10 19 19 19 9 9 9 19 19 19 9 9 10 10 12 12 12 20 20 20 11 11 11 20 20 20 11 11 12 12 23 23 19 19 24 24 20 20 23 23 21 21 24 24 22 22 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 3 3 5 5 4 4 6 6 7 7 20 20 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 20 20 20 20 19 19 23 23 20 20 24 24 21 21 23 23 22 22 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22 13 25 26 13 25 26 14 27 28 14 27 28 5 22 5 22 15 29 30 15 29 30 16 31 32 16 31 32 6 21 6 21 3 22 1 7 4 21 2 8 20 22 1 5 19 21 2 6 17 33 34 17 33 34 17 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 8 21 8 21 7 22 7 22 8 19 8 19 52.7204 -67.3194 175.0347 -156.8048 83.1554 -34.4905 -53.0325 -172.672 68.6488 155.8809 36.2413 -82.4378 -119.9485 59.9921 30.218 -149.8414 52.717 -67.1433 175.279 -156.8129 83.3267 -34.2509 -53.0368 -172.606 68.6234 155.8816 36.3124 -82.4582 -119.9965 60.0004 30.1678 -149.8353 179.9485 0.0099 -179.9551 -0.0107 179.9907 -0.0059 179.9732 0.0063 -179.9988 -0.0189 179.9595 0.0151 179.9999 0.0141 -179.9773 -0.0104 -52.7413 -174.6109 68.2841 66.7714 -55.0982 -172.2032 -178.0178 60.1126 -56.9924 53.2272 -67.6288 175.1669 174.5257 53.6697 -63.5346 -68.1387 171.0053 53.8009 -52.7392 -174.5872 68.3096 66.5964 -55.2516 -172.3548 -178.4142 59.7378 -57.3654 53.234 -67.624 175.1749 174.5412 53.6832 -63.5179 -68.1451 170.9969 53.7958 55.3375 176.5459 -65.7546 177.1691 -61.6225 56.0769 -65.6997 55.5087 173.2082 -55.5622 -176.7637 65.5308 65.4119 -55.7896 -173.4951 -177.4238 61.3746 -56.3309 55.346 176.541 -65.7484 177.17 -61.6351 56.0756 -65.7052 55.4898 173.2004 -55.5699 -176.763 65.5324 65.4006 -55.7925 -173.497 -177.4221 61.3848 -56.3198 0.0611 -179.9522 179.9995 -0.0138 -0.0057 -179.9871 179.9909 0.0095 -179.9949 0.0186 -0.0137 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 15389 LenP2D= 47267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.08D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00372 0.00610 0.00649 0.00665 0.00672 0.00866 0.01283 0.01307 0.01529 0.01725 0.02115 0.02136 0.02262 0.02283 0.02354 0.02357 0.02364 0.02431 0.02464 0.02670 0.02803 0.03117 0.04059 0.04111 0.04347 0.04365 0.04505 0.04580 0.04922 0.04957 0.05013 0.05032 0.05382 0.05620 0.05638 0.05776 0.05966 0.06147 0.06228 0.06433 0.06935 0.07007 0.08031 0.08049 0.08060 0.08099 0.08156 0.08170 0.08230 0.08278 0.09113 0.09164 0.09183 0.09272 0.09299 0.09447 0.11987 0.12052 0.12350 0.12391 0.15770 0.15915 0.16443 0.16920 0.21784 0.22192 0.22432 0.23361 0.24923 0.24940 0.24995 0.25003 0.25028 0.25051 0.25084 0.26059 0.28207 0.28215 0.28402 0.29092 0.29132 0.29285 0.29494 0.29653 0.29782 0.33358 0.33878 0.33916 0.33952 0.33965 0.33969 0.33977 0.33980 0.34002 0.34035 0.34053 0.34113 0.34151 0.34154 0.34163 0.34175 0.34182 0.34247 0.34395 0.34437 0.34637 0.34752 0.34949 0.35007 0.35180 0.39353 0.40163 0.43565 0.45642 0.47984 0.50889 0.52073 0.52371 0.54079 0.54513 0.55131 0.56403 0.59859 0.72574 0.87151 RFO step: Lambda=-6.44309052D-09. 1 2 0.00092723 0.00000031 0.00000029 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.45844 3.45845 2.81592 2.81953 2.59083 2.81591 2.81953 2.59081 2.60341 2.52900 2.60342 2.52898 2.62227 2.52075 2.62225 2.52076 2.92540 2.09760 2.07306 2.92184 2.07518 2.09626 2.92536 2.09762 2.07307 2.92181 2.07518 2.09627 2.92094 2.09103 2.09300 2.92242 2.09241 2.09117 2.92093 2.09103 2.09300 2.92241 2.09241 2.09117 2.09035 2.09747 2.09034 2.09747 2.79032 2.79033 2.72279 1.96158 2.22169 2.09750 1.96165 2.22166 2.09754 2.06868 2.06869 2.00554 2.00553 1.92339 1.86967 1.90596 1.90994 1.94818 1.90494 1.92534 1.89299 1.87363 1.95031 1.91595 1.90380 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0.00004 -0.00001 0.00002 0.00003 -0.00007 -0.00008 -0.00011 -0.00005 -0.00006 -0.00008 -0.00009 -0.00010 -0.00012 0.00000 0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00002 0.00003 0.00013 0.00006 0.00018 0.00011 0.00021 0.00017 0.00021 0.00017 -0.00019 -0.00011 -0.00015 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00001 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0.00007 0.00008 0.00005 0.00008 0.00011 0.00009 0.00012 0.00012 0.00013 0.00013 0.00014 0.00015 0.00015 0.00012 0.00013 0.00013 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00006 -0.00006 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00008 -0.00008 -0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00033 0.00019 0.00043 0.00029 0.00044 0.00036 0.00042 0.00034 -0.00040 -0.00025 -0.00031 -0.00017 3.45843 3.45843 2.81592 2.81954 2.59080 2.81591 2.81954 2.59080 2.60343 2.52899 2.60343 2.52898 2.62225 2.52076 2.62224 2.52076 2.92538 2.09761 2.07306 2.92181 2.07517 2.09627 2.92534 2.09762 2.07306 2.92178 2.07518 2.09628 2.92094 2.09103 2.09300 2.92242 2.09241 2.09117 2.92093 2.09103 2.09300 2.92241 2.09242 2.09117 2.09035 2.09747 2.09035 2.09747 2.79032 2.79033 2.72277 1.96157 2.22173 2.09751 1.96161 2.22173 2.09753 2.06868 2.06869 2.00554 2.00553 1.92341 1.86968 1.90596 1.90995 1.94812 1.90496 1.92535 1.89299 1.87363 1.95035 1.91593 1.90377 1.92346 1.86968 1.90595 1.90995 1.94808 1.90497 1.92536 1.89295 1.87368 1.95040 1.91593 1.90370 1.94647 1.89147 1.89985 1.93243 1.92182 1.86974 1.93878 1.90023 1.89764 1.92160 1.93274 1.87123 1.94648 1.89146 1.89986 1.93244 1.92181 1.86974 1.93882 1.90024 1.89760 1.92157 1.93275 1.87123 1.93050 1.92825 1.90633 1.92765 1.90526 1.86446 1.93046 1.92826 1.90634 1.92766 1.90527 1.86446 2.02452 2.19695 2.06170 2.02452 2.19697 2.06168 2.11207 2.13164 2.03948 2.11205 2.13165 2.03948 2.01015 2.01375 2.25928 2.01015 2.01375 2.25928 1.02918 -1.04722 -3.10814 -2.03764 2.16915 0.10823 -1.03883 3.10301 1.04822 2.03396 -0.10739 -2.16218 3.08449 -0.06481 0.02288 -3.12641 1.02904 -1.04738 -3.10831 -2.03888 2.16788 0.10696 -1.03868 3.10312 1.04841 2.03512 -0.10626 -2.16097 3.08583 -0.06328 0.02305 -3.12606 3.12432 -0.01020 3.14155 0.00318 3.12457 -0.01012 -3.14159 0.00311 -3.14150 -0.00043 -3.13592 0.00244 -3.14148 -0.00045 -3.13600 0.00248 -0.96408 -3.09554 1.15975 1.08757 -1.04390 -3.07178 -3.08506 1.06666 -0.96123 0.97652 -1.14237 3.10758 3.08388 0.96500 -1.06824 -1.08474 3.07957 1.04633 -0.96404 -3.09551 1.15979 1.08764 -1.04383 -3.07171 -3.08501 1.06670 -0.96118 0.97650 -1.14238 3.10758 3.08386 0.96498 -1.06825 -1.08483 3.07948 1.04625 0.92207 3.06195 -1.17529 3.02974 -1.11356 0.93239 -1.18900 0.95088 2.99684 -0.92614 -3.06636 1.17186 1.18018 -0.96004 -3.00501 -3.03666 1.10630 -0.93867 0.92210 3.06196 -1.17525 3.02977 -1.11355 0.93242 -1.18897 0.95089 2.99687 -0.92620 -3.06641 1.17179 1.18014 -0.96007 -3.00505 -3.03671 1.10627 -0.93872 0.01897 -3.12208 -3.13047 0.01166 0.01875 -3.12235 -3.13050 0.01158 3.13573 -0.00640 -0.00636 3.13469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003639 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.284935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 23 24 9 10 19 11 12 20 19 23 20 24 21 23 22 24 13 25 26 14 27 28 15 29 30 16 31 32 17 33 34 17 35 36 18 37 38 18 39 40 41 42 43 44 22 21 22 1.8301 1.8301 1.4901 1.492 1.371 1.4901 1.492 1.371 1.3777 1.3383 1.3777 1.3383 1.3876 1.3339 1.3876 1.3339 1.5481 1.11 1.097 1.5462 1.0981 1.1093 1.548 1.11 1.097 1.5462 1.0981 1.1093 1.5457 1.1065 1.1076 1.5465 1.1073 1.1066 1.5457 1.1065 1.1076 1.5465 1.1073 1.1066 1.1062 1.1099 1.1062 1.1099 1.4766 1.4766 1.4408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 10 11 11 12 19 20 21 22 3 3 3 13 13 25 3 3 3 14 14 27 4 4 4 15 15 29 4 4 4 16 16 31 9 9 9 17 17 33 10 10 10 17 17 35 11 11 11 18 18 37 12 12 12 18 18 39 13 13 13 14 14 41 15 15 15 16 16 43 3 3 5 4 4 6 7 7 20 8 8 19 1 1 5 2 2 6 3 3 3 4 4 4 5 6 7 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 19 19 12 20 20 23 24 23 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 14 41 42 41 42 42 16 43 44 43 44 44 5 22 22 6 21 21 20 22 22 19 21 21 5 7 7 6 8 8 112.3905 127.2937 120.1777 112.3943 127.2919 120.1801 118.5268 118.5272 114.9087 114.9085 110.2023 107.1244 109.2037 109.4313 111.6223 109.1449 110.3138 108.4606 107.3511 111.7445 109.7761 109.0795 110.2059 107.1249 109.2031 109.4311 111.6207 109.1433 110.3154 108.4585 107.3534 111.7468 109.776 109.0753 111.5219 108.3745 108.8528 110.7194 110.1141 107.1292 111.085 108.8735 108.7273 110.1004 110.7362 107.2144 111.5226 108.3738 108.8532 110.7202 110.1132 107.1291 111.0876 108.8743 108.7247 110.0985 110.7373 107.2143 110.6115 110.481 109.2231 110.4453 109.1626 106.8261 110.6085 110.4817 109.2238 110.4456 109.1639 106.8264 115.9967 125.8749 118.127 115.9973 125.8753 118.126 121.0122 122.1338 116.8539 121.0132 122.1337 116.8531 115.1728 115.3795 129.4475 115.1729 115.3792 129.4477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 10 10 10 19 19 19 9 9 9 19 19 19 9 9 10 10 12 12 12 20 20 20 11 11 11 20 20 20 11 11 12 12 23 23 19 19 24 24 20 20 23 23 21 21 24 24 22 22 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 3 3 5 5 4 4 6 6 7 7 20 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 10 10 10 10 10 10 19 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 20 20 20 20 19 19 23 23 20 20 24 24 21 21 23 23 22 22 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 13 25 26 13 25 26 14 27 28 14 27 28 5 22 5 22 15 29 30 15 29 30 16 31 32 16 31 32 6 21 6 21 3 22 1 7 4 21 2 8 20 22 1 5 19 21 2 6 17 33 34 17 33 34 17 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 16 43 44 16 43 44 16 43 44 15 43 44 15 43 44 15 43 44 8 21 8 21 7 22 7 22 8 19 8 58.9716 -59.9954 -178.0757 -116.7155 124.3176 6.2372 -59.5196 177.7936 60.0609 116.512 -6.1749 -123.9075 176.6942 -3.7529 1.3078 -179.1393 58.9604 -60.0085 -178.0869 -116.7967 124.2344 6.1559 -59.5069 177.8036 60.0758 116.5889 -6.1005 -123.8283 176.7778 -3.6518 1.3164 -179.1132 179.013 -0.5762 180.0076 0.1865 179.0337 -0.5716 -179.9939 0.1858 -179.9931 -0.0277 -179.6877 0.133 -179.9892 -0.0302 -179.6875 0.1325 -55.2412 -177.3635 66.4455 62.308 -59.8143 -176.0052 -176.7667 61.111 -55.08 55.9454 -65.4582 178.0454 176.687 55.2833 -61.2131 -62.1561 176.4403 59.9439 -55.2387 -177.3619 66.4476 62.3131 -59.8101 -176.0006 -176.7647 61.1121 -55.0784 55.9422 -65.4612 178.0434 176.6838 55.2803 -61.215 -62.1631 176.4335 59.9381 52.8319 175.4382 -67.337 173.5924 -63.8013 53.4235 -68.1215 54.4848 171.7096 -53.0617 -175.6888 67.1433 67.6205 -55.0065 -172.1744 -173.9863 63.3866 -53.7813 52.8353 175.4402 -67.3337 173.5957 -63.7993 53.4267 -68.1185 54.4865 171.7125 -53.0657 -175.6917 67.1391 67.618 -55.008 -172.1771 -173.9895 63.3845 -53.7847 1.0681 -178.8929 -179.3876 0.6513 1.0493 -178.9179 -179.3886 0.6442 179.687 -0.3524 -0.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 347.11739999999975 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,22,21,19,20,23,24,1,2,8,7,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44ClClNNN2N2N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4;s4;s9;s10;s11;s12;s13s14;s15s16;s3s5;s4s6;s7s20;s8s19s21;s1s5s7;s2s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.153441 0.000000 4.980038 5.164048 0.000000 5.154342 4.950126 6.004938 0.000000 2.602608 6.234036 2.379080 4.971197 0.000000 6.233655 2.602514 4.996048 2.348811 4.978926 0.000000 2.604629 5.753718 4.145902 2.754596 2.399758 3.645014 0.000000 5.753515 2.605021 2.772666 4.110522 3.645025 2.399660 3.646893 0.000000 6.033484 4.934838 1.467348 6.568236 3.508160 5.253764 5.034233 2.970098 0.000000 5.175138 6.471130 1.469905 7.144151 2.811037 6.317096 4.992116 4.140323 2.495827 0.000000 4.918352 6.005408 6.568075 1.467309 5.224963 3.480653 2.943933 5.000282 7.044566 7.688019 0.000000 6.459843 5.141140 7.144186 1.469885 6.293646 2.776754 4.122494 4.957788 7.688278 8.283807 2.495853 0.000000 7.371962 5.291833 2.463167 7.792426 4.792845 6.207281 6.400096 3.846619 1.528101 2.926367 8.408937 8.782365 0.000000 6.685716 6.744471 2.463762 8.280054 4.307051 7.126343 6.364063 4.805231 2.928738 1.526979 8.952231 9.303891 2.499057 0.000000 5.266969 7.341800 7.791973 2.462952 6.174585 4.762122 3.813224 6.365276 8.408670 8.781775 1.527955 2.926237 9.782811 10.102198 0.000000 6.726081 6.651855 8.279885 2.463766 7.098324 4.273267 4.779336 6.329217 8.952350 9.303601 2.928764 1.527152 10.102659 10.410638 2.498894 0.000000 7.537651 6.631497 2.886202 8.766295 5.050792 7.377836 7.029431 4.978582 2.524512 2.520673 9.369005 9.804047 1.523699 1.523876 10.649854 11.030893 0.000000 6.607670 7.504450 8.765995 2.886089 7.346720 5.016470 4.947472 6.993975 9.368955 9.803601 2.524431 2.520704 10.650126 11.030675 1.523556 1.523887 11.587809 0.000000 3.860783 4.992946 1.400412 4.750268 1.365557 4.138098 2.745516 2.388753 2.476841 2.453197 5.256293 5.970458 3.741130 3.723398 6.423086 7.016142 4.285371 7.434765 0.000000 4.993337 3.834876 4.750458 1.400430 4.120420 1.348873 2.389003 2.710115 5.256533 5.970699 2.476769 2.453150 6.423596 7.016560 3.740935 3.723438 7.435225 4.285273 3.604854 0.000000 3.845778 4.406940 3.657371 2.382300 2.740220 2.420410 1.346864 2.409996 4.367185 4.777911 3.035835 3.655430 5.644593 5.964884 4.232960 4.694483 6.483898 5.111439 2.368620 1.381761 0.000000 4.406735 3.846112 2.412905 3.623689 2.420440 2.740146 2.409996 1.346864 3.068419 3.682013 4.333103 4.747064 4.268337 4.725864 5.609091 5.931690 5.145927 6.448928 1.398547 2.337753 1.394424 0.000000 1.707742 6.469268 3.579491 4.097167 1.340813 4.703624 1.344862 4.045773 4.616254 4.124480 4.186087 5.452316 5.974938 5.601338 4.962251 6.065461 6.356204 6.189539 2.294825 3.578141 2.283549 2.699005 0.000000 6.469087 1.707826 4.115879 3.546195 4.703719 1.340837 4.045893 1.344848 4.210933 5.470757 4.585258 4.089619 4.993415 6.090417 5.942411 5.566843 6.218858 6.321516 3.585410 2.264223 2.699125 2.283612 4.801559 0.000000 5.951787 5.819750 2.093457 7.031603 3.617750 5.946354 5.297849 3.825684 1.097881 2.803006 7.298237 8.258093 2.157665 3.366815 8.641584 9.464202 2.818953 9.723133 2.922692 5.810135 4.834806 3.694645 4.727439 5.023071 0.000000 6.266015 4.082880 2.153007 5.989442 3.852337 4.499738 4.866736 2.378791 1.093468 3.451454 6.471510 7.048765 2.142600 3.913835 7.911633 8.388552 3.457497 8.793098 2.684594 4.666175 4.003376 2.763935 4.731029 3.440625 1.750057 0.000000 4.768510 6.780529 2.123081 6.984907 2.681935 6.377353 4.759473 4.412097 3.429124 1.097349 7.590332 8.073462 3.891292 2.137662 8.545798 8.972742 3.452040 9.531647 2.609392 5.912137 4.696721 3.792358 3.854390 5.669220 3.805021 4.261886 0.000000 5.001054 7.266587 2.109190 7.609306 2.889457 6.972444 5.251638 4.862114 2.829937 1.097180 7.963877 8.853022 3.388952 2.165917 9.027415 9.816977 2.836661 10.168867 2.905857 6.509734 5.235483 4.258153 4.206622 6.196879 2.695771 3.834037 1.771737 0.000000 5.806791 5.923564 7.033613 2.092343 5.922714 3.590352 3.806123 5.266585 7.300641 8.260031 1.098004 2.800356 8.644021 9.466138 2.156383 3.363913 9.725462 2.816090 5.811999 2.922714 3.668267 4.805204 5.003662 4.697354 7.522107 6.600038 8.282707 8.522049 0.000000 4.072136 6.243958 5.993264 2.156396 4.475004 3.834456 2.359991 4.838768 6.474075 7.053009 1.093219 3.453742 7.914597 8.392751 2.142582 3.915945 8.796455 3.457434 4.670502 2.688461 2.739508 3.975037 3.420941 4.707307 6.599671 5.992789 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5.254891 3.998686 5.555345 4.821339 3.091928 2.500368 4.215518 4.025326 9.098035 7.727270 7.984023 9.231652 1.781299 0.000000 5.593444 7.485484 2.775855 8.020504 3.611851 7.187615 5.675517 5.182389 3.385666 2.173534 8.371267 9.275952 2.852241 1.107254 8.977808 9.839844 2.189649 10.142967 3.466739 6.886276 5.611923 4.650222 4.748957 6.408628 4.022959 4.210912 2.502471 3.093125 9.248264 7.598794 9.206174 10.061638 3.876828 2.722493 0.000000 6.340907 8.611110 3.441071 9.330794 4.467793 8.469493 6.808652 6.299904 3.943424 2.171147 9.646322 10.629628 3.507790 1.106599 10.398824 11.331985 2.197274 11.616505 4.429320 8.171318 6.822949 5.790672 5.718869 7.609785 4.113344 4.986732 2.537196 2.505173 10.422566 8.802550 10.546166 11.324479 4.357661 3.878951 1.782081 0.000000 5.511075 8.274304 8.460717 3.436205 6.658715 5.642312 4.372706 7.169878 9.401117 9.312600 2.168108 3.931982 10.170683 10.077975 1.106526 3.507396 10.915602 2.196318 7.106105 4.513863 4.937586 6.339292 5.406410 6.772387 10.196919 8.968898 8.797097 10.117611 2.495627 2.530381 4.976746 4.100094 10.970249 9.569714 9.456998 10.822402 0.000000 5.362819 7.004155 7.402565 2.782472 5.887020 4.533392 3.753200 5.956836 8.204267 8.353762 2.175133 3.388937 8.820556 8.954495 1.107566 2.856583 9.651638 2.189352 6.113384 3.545191 3.999420 5.255968 4.821157 5.557025 9.099458 7.728639 7.985098 9.232900 3.091923 2.500322 4.215437 4.025435 9.570202 8.121436 8.270213 9.780241 1.781296 0.000000 7.484716 5.596093 8.021648 2.775911 7.187864 3.613908 5.182281 5.677243 8.372569 9.276924 3.385593 2.173533 8.978436 9.840250 2.852128 1.107256 10.143381 2.189618 6.887074 3.467804 4.650888 5.613021 6.408480 4.751076 9.249911 7.600368 9.207177 10.062862 4.022999 4.210785 2.502490 3.093126 9.457748 8.270386 9.255000 10.827361 3.876717 2.722309 0.000000 8.610651 6.342314 9.331362 3.441058 8.469582 4.468775 6.299804 6.809504 9.647064 10.630096 3.943408 2.171101 10.399013 11.331991 3.507759 1.106600 11.616544 2.197280 8.171692 4.429784 5.790958 6.823468 7.609660 5.719912 10.423684 8.803485 10.546651 11.325202 4.113461 4.986692 2.537193 2.505085 10.822737 9.780002 10.826995 12.323930 4.357665 3.878858 1.782082 0.000000 7.985420 7.708529 3.931469 9.617123 5.691387 8.258206 7.681255 5.995966 3.517978 3.511886 10.248326 10.692522 2.193004 2.193243 10.891709 11.312390 1.106164 11.876684 5.072451 8.342719 7.267116 6.016211 6.918471 7.186043 3.841498 4.365951 4.365111 3.836429 11.118835 9.608346 10.388973 11.523307 2.569040 2.501227 2.504237 2.566802 11.514349 10.171383 10.645413 12.188965 0.000000 7.855475 7.503881 3.384471 9.538891 5.419779 8.120388 7.544513 5.722083 2.855683 2.844609 10.204010 10.639408 2.179642 2.179547 11.073679 11.478039 1.109932 12.072824 4.732471 8.221257 7.103661 5.764521 6.740077 6.986441 2.665336 3.860889 3.853461 2.654981 10.947791 9.538973 10.304865 11.348728 2.485731 3.096863 3.096887 2.487993 11.697594 10.501657 10.949731 12.347839 1.779423 0.000000 7.707683 7.987479 9.618127 3.931530 8.258412 5.692847 5.995853 7.682650 10.249463 10.693387 3.517968 3.511896 10.892295 11.312747 2.193009 2.193237 11.877052 1.106162 8.343412 5.073262 6.016776 7.268036 7.185872 6.920078 11.120237 9.609716 10.389884 11.524404 3.841515 4.365925 4.365132 3.836485 11.515045 10.171624 10.645422 12.189279 2.569044 2.501230 2.504212 2.566798 12.382745 12.714391 0.000000 7.503458 7.856085 9.539068 3.384439 8.120314 5.420206 5.721920 7.544868 10.204346 10.639494 2.855661 2.844621 11.073512 11.477663 2.179649 2.179556 12.072499 1.109932 8.221342 4.732659 5.764599 7.103850 6.986240 6.740521 10.948459 9.539485 10.304967 11.349106 2.665352 3.860877 3.853505 2.655063 11.697572 10.501111 10.948976 12.347463 2.485772 3.096863 3.096879 2.488042 12.713738 12.798983 1.779426 0.000000 0.2661565 0.1370113 0.0950149 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 15303 LenP2D= 46804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.26D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1868.43497122289 -1868.45394024342 -0.018969020527 -1868.80301463852 -0.349074395107 -1868.76543418952 0.037580449000 -1868.83446371794 -0.069029528418 -1868.86284493783 -0.028381219890 -1868.86446847286 -0.001623535026 -1868.86530056313 -0.000832090276 -1868.86532425294 -0.000023689803 -1868.86533038365 -0.000006130715 -1868.86501306300 0.000317320652 -1868.86501938484 -0.000006321839 -1868.86501634691 0.000003037925 -1868.86501974118 -0.000003394263 -1868.86501990193 -0.000000160757 -1868.86501990487 -0.000000002940 -1868.86501990526 -0.000000000383 -1868.86501990522 0.000000000036 -1868.86501990524 -0.000000000016 -1868.86501991 19 1.863483344482e+03 -9.197559018040e+03 3.063668996679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49728241e-02 1.58211772e-02 -2.63157731e-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 40 41 42 43 44 17 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010381295 -0.048085564 -0.000539681 -0.010465845 0.048014242 -0.000523975 0.021631430 -0.009717589 0.009294414 -0.016890593 0.007222722 0.009338063 -0.016228077 0.004254028 0.005793286 0.005997750 0.006400436 0.005704000 0.010033689 -0.032183648 0.001509745 -0.008618241 0.033290203 0.000892232 -0.008598873 0.011266729 -0.002199513 -0.004521533 -0.004518953 -0.000408011 0.009585423 -0.010257233 -0.002176132 0.004695594 0.003734694 -0.000750859 -0.000975821 0.004665351 -0.001526572 -0.002941962 0.001602380 0.001255733 0.000972165 -0.004926421 -0.001691303 0.002962145 -0.001485070 0.001158622 -0.003964693 0.002238280 0.000883215 0.003982507 -0.002262602 0.001072720 -0.051172153 -0.016407036 -0.004499841 0.075490286 0.010241860 -0.004585031 -0.021889668 -0.012441019 -0.007106564 0.003227507 0.004625755 -0.007229252 0.007295654 0.041786421 0.004567542 -0.010090956 -0.037259746 0.004827617 -0.004442729 -0.008695348 -0.007353270 0.008396486 0.000004021 0.005569377 0.007466831 -0.002227486 -0.001093176 -0.003719536 -0.008247556 -0.004201640 0.004642941 0.008805695 -0.007508936 -0.008478774 -0.000050199 0.005865127 -0.007545143 0.002268510 -0.001203433 0.003746920 0.008419874 -0.004186912 -0.000975665 0.003438500 -0.006563094 0.003457294 0.003930046 0.003534548 0.002550610 0.003853676 0.004654642 -0.002862609 -0.006277425 0.003237976 0.001033585 -0.003493555 -0.006580892 -0.003490062 -0.003908009 0.003549214 -0.002564480 -0.003891380 0.004666225 0.002896505 0.006242370 0.003222922 -0.006246613 0.003239343 0.001331889 -0.003224750 -0.005272403 -0.005629971 0.006230438 -0.003232878 0.001303336 0.003231724 0.005295983 -0.005674389 0.075490286 0.013364059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1868.91930574753 -1868.92007006207 -0.000764314545 -1868.92005587089 0.000014191186 -1868.92007423882 -0.000018367938 -1868.92046158285 -0.000387344023 -1868.92046680223 -0.000005219386 -1868.92046500601 0.000001796220 -1868.92046717985 -0.000002173831 -1868.92046724865 -0.000000068801 -1868.92046724941 -0.000000000759 -1868.92046725025 -0.000000000846 -1868.92046725042 -0.000000000167 -1868.92046725044 -0.000000000020 -1868.92046725 13 1.861813974779e+03 -9.112796711642e+03 3.022385027871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74385 1.22400 0.97492 1.00969 1.09513 0.90711 1.80349 1.78207 1.80173 0.22711 0.22895 0.22792 0.93449 0.65863 0.90445 0.95617 0.57790 0.97230 0.74385 1.22400 0.97492 1.00969 1.09513 0.90711 1.80349 1.78207 1.80173 0.22711 0.22895 0.22792 0.93449 0.65862 0.90446 0.95617 0.57790 0.97230 1.15920 0.83103 0.82109 0.71935 0.94928 0.97457 1.14275 0.03867 0.08106 0.39589 1.15920 0.83103 0.82109 0.71933 0.94928 0.97457 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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 Cl Cl N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.029905 -0.029905 -0.112879 -0.112901 0.005742 0.005695 -0.010094 -0.010060 -0.425057 -0.401730 -0.425013 -0.401742 -0.376299 -0.379146 -0.376309 -0.379116 -0.404211 -0.404217 0.204211 0.204268 0.077836 0.077856 -0.434491 -0.434469 0.204621 0.321109 0.287403 0.209427 0.204615 0.321120 0.287452 0.209425 0.209243 0.214609 0.216899 0.207329 0.209237 0.214606 0.216854 0.207329 0.223946 0.191382 0.223945 0.191386 0.00000 -2.97930934e-05 -6.66936524e-05 3.28151309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0002 0.8341 0.8341 -116.3038 -178.9176 -154.1028 -1.6341 -0.0028 0.0162 33.4710 -29.1429 -4.3281 -1.6341 -0.0028 0.0162 1.0802 -0.4998 110.5411 0.5584 -0.0953 29.5980 0.4830 -0.1598 50.0986 0.6398 -8837.0901 -4516.7778 -594.6271 -107.4818 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AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,22,21,19,20,23,24,1,2,8,7,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44ClClNNN2N2N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4;s4;s9;s10;s11;s12;s13s14;s15s16;s3s5;s4s6;s7s20;s8s19s21;s1s5s7;s2s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000081556 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H20Cl2N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11739999999975 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,22,21,19,20,23,24,1,2,8,7,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44ClClNNN2N2N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4;s4;s9;s10;s11;s12;s13s14;s15s16;s3s5;s4s6;s7s20;s8s19s21;s1s5s7;s2s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31455.inp" -scrdir="/scratch/" chk=000081556-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 000081556 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 35 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000203 0.000060 0.069136 0.026073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.177749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2359.6772060782 296 680 296 96 96 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 44 44 44 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 0 0 0 0 0 347.11739999999975 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,22,21,19,20,23,24,1,2,8,7,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44ClClNNN2N2N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4;s4;s9;s10;s11;s12;s13s14;s15s16;s3s5;s4s6;s7s20;s8s19s21;s1s5s7;s2s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.415624 0.000000 5.004989 5.485540 0.000000 5.485517 5.004988 6.280961 0.000000 2.687744 6.392356 2.330966 5.193087 0.000000 6.392352 2.687738 5.193096 2.330969 5.034748 0.000000 2.687271 5.933505 4.215041 2.996056 2.416372 3.721758 0.000000 5.933509 2.687273 2.996071 4.215045 3.721761 2.416374 3.745931 0.000000 6.449349 4.848294 1.490120 6.870153 3.761763 5.311583 5.320433 2.898037 0.000000 5.059613 6.958909 1.492030 7.490831 2.725523 6.622629 5.050943 4.485218 2.477983 0.000000 4.848105 6.449368 6.870033 1.490114 5.311431 3.761782 2.897879 5.320383 7.705560 7.884253 0.000000 6.958867 5.059683 7.490872 1.492030 6.622633 2.725585 4.485203 5.050999 7.884436 8.787849 2.478033 0.000000 7.220592 5.575791 2.492020 7.846944 4.621682 6.261418 6.281710 3.931799 1.548054 2.944752 8.664484 8.826498 0.000000 5.970875 7.524342 2.493703 8.402418 3.798247 7.428147 6.042350 5.239027 2.952190 1.546171 8.820152 9.655287 2.542388 0.000000 5.575084 7.221764 7.847498 2.492052 6.261465 4.622608 3.931632 6.282547 8.665125 8.826931 1.548033 2.944766 9.433414 9.577491 0.000000 7.523827 5.972391 8.403055 2.493715 7.428256 3.799432 5.238922 6.043323 8.820946 9.655806 2.952154 1.546156 9.577674 10.363110 2.542333 0.000000 7.276364 7.081137 2.940358 8.889357 4.858418 7.538499 6.905125 5.206446 2.557594 2.550033 9.528209 9.997495 1.545693 1.546480 10.290820 10.729341 0.000000 7.080518 7.277735 8.889976 2.940393 7.538588 4.859451 5.206321 6.906046 9.528964 9.997994 2.557583 2.550053 10.291001 10.729319 1.545690 1.546472 11.293695 0.000000 3.989598 5.178443 1.371008 5.016679 1.377663 4.254072 2.849468 2.493430 2.564330 2.482414 5.516690 6.306460 3.588648 3.525465 6.510772 7.202668 4.178809 7.594722 0.000000 5.178436 3.989600 5.016689 1.370997 4.254075 1.377668 2.493427 2.849478 5.516822 6.306440 2.564295 2.482435 6.510397 7.202236 3.589216 3.526077 7.594303 4.179386 3.826373 0.000000 3.973044 4.545886 3.785766 2.536254 2.777808 2.448709 1.387644 2.475574 4.568074 4.954963 3.140065 3.885810 5.585878 5.908418 4.214106 4.805188 6.477265 5.184283 2.485620 1.476578 0.000000 4.545897 3.973039 2.536258 3.785771 2.448715 2.777808 2.475582 1.387637 3.140159 3.885794 4.567991 4.955001 4.213744 4.804824 5.586438 5.909032 5.183918 6.477863 1.476576 2.485632 1.440840 0.000000 1.830130 6.607888 3.556827 4.321827 1.338289 4.741852 1.333922 4.103477 4.891340 4.062022 4.167080 5.806470 5.782450 5.074982 5.103603 6.539686 6.133830 6.459645 2.334518 3.670513 2.294361 2.715858 0.000000 6.607887 1.830131 4.321848 3.556823 4.741856 1.338279 4.103473 1.333931 4.167256 5.806490 4.891325 4.062078 5.103822 6.539819 5.783421 5.076179 6.459814 6.134917 3.670519 2.334519 2.715846 2.294360 4.817020 0.000000 6.990801 5.367315 2.103952 7.576690 4.346314 6.000033 6.006607 3.625627 1.110001 2.693409 8.411002 8.574803 2.184463 3.315219 9.480850 9.622832 2.817180 10.342671 3.260296 6.234838 5.296010 3.897126 5.515844 4.837217 0.000000 6.672132 3.753329 2.121154 6.198034 4.040527 4.420380 5.107996 2.028638 1.097017 3.418498 7.188785 7.079381 2.202605 3.951299 8.148282 8.041786 3.518936 8.873923 2.684704 4.827349 4.119306 2.694430 4.959862 3.192663 1.798403 0.000000 4.139322 7.513475 2.114167 7.308489 2.187928 6.786463 4.603004 4.898597 3.412746 1.098137 7.497809 8.693160 3.944710 2.203313 8.426298 9.525597 3.515389 9.701355 2.535839 6.249421 4.807825 4.011176 3.439647 6.159549 3.671841 4.221926 0.000000 5.759118 7.301600 2.108048 8.135351 3.506735 7.168895 5.774784 4.967440 2.697693 1.109291 8.573276 9.399379 3.308466 2.186733 9.627271 10.381484 2.811481 10.769809 3.199404 6.932862 5.628847 4.511108 4.810601 6.283385 2.435321 3.680762 1.798002 0.000000 5.367347 6.990116 7.576067 2.103962 5.999673 4.345760 3.625427 6.005970 8.410564 8.574134 1.110014 2.693592 9.479880 9.621660 2.184452 3.315299 10.341595 2.817216 6.234320 3.259856 3.896701 5.295474 4.836991 5.515199 9.021710 7.877975 8.158509 9.172925 0.000000 3.753156 6.672005 6.197779 2.121142 4.420137 4.040428 2.028404 5.107805 7.188630 7.079071 1.097019 3.418531 8.147434 8.040781 2.202569 3.951235 8.872960 3.518914 4.827096 2.684583 2.694230 4.119095 3.192421 4.959711 7.878280 6.810002 6.597033 7.781309 1.798398 0.000000 7.513453 4.139248 7.308485 2.114142 6.786448 2.187835 4.898569 4.602970 7.497949 8.693129 3.412766 1.098140 8.425793 9.525049 3.944695 2.203332 9.700818 3.515419 6.249401 2.535776 4.011139 4.807800 6.159524 3.439578 8.159193 6.597282 8.735040 9.252486 3.672020 4.221911 0.000000 7.301942 5.758139 8.134980 2.108085 7.168857 3.505954 4.967536 5.774183 8.573031 9.399025 2.697919 1.109300 9.626509 10.380683 3.308630 2.186725 10.769031 2.811571 6.932608 3.199001 4.510901 5.628487 6.283487 4.809821 9.173162 7.781121 9.252164 9.937667 2.435708 3.680996 1.797965 0.000000 8.273313 5.511898 3.436196 8.460314 5.641580 6.658780 7.169213 4.372945 2.168137 3.931950 9.400625 9.312318 1.106527 3.507432 10.170791 10.078296 2.196312 10.915909 4.513453 7.105866 6.338880 4.937349 6.771605 5.406724 2.495684 2.530426 4.976740 4.099885 10.196132 8.968200 8.796748 10.116997 0.000000 7.002193 5.363801 2.782408 7.401452 4.531851 5.886758 5.955327 3.753317 2.175147 3.388968 8.203131 8.352803 1.107566 2.856686 8.820133 8.954227 2.189366 9.651426 3.544199 6.112579 5.254891 3.998686 5.555345 4.821339 3.091927 2.500368 4.215519 4.025327 9.098035 7.727271 7.984023 9.231653 1.781298 0.000000 5.593444 7.485484 2.775855 8.020504 3.611851 7.187615 5.675517 5.182389 3.385667 2.173534 8.371266 9.275952 2.852241 1.107254 8.977808 9.839844 2.189649 10.142966 3.466739 6.886275 5.611922 4.650221 4.748956 6.408627 4.022959 4.210912 2.502471 3.093124 9.248263 7.598794 9.206174 10.061638 3.876828 2.722493 0.000000 6.340907 8.611110 3.441072 9.330794 4.467793 8.469493 6.808652 6.299905 3.943424 2.171147 9.646321 10.629628 3.507789 1.106599 10.398825 11.331985 2.197274 11.616505 4.429320 8.171319 6.822948 5.790672 5.718869 7.609785 4.113344 4.986732 2.537197 2.505173 10.422566 8.802550 10.546166 11.324480 4.357661 3.878951 1.782081 0.000000 5.511075 8.274304 8.460717 3.436205 6.658715 5.642312 4.372705 7.169878 9.401117 9.312600 2.168108 3.931982 10.170682 10.077975 1.106525 3.507395 10.915602 2.196317 7.106105 4.513863 4.937586 6.339291 5.406411 6.772387 10.196919 8.968898 8.797097 10.117611 2.495628 2.530380 4.976746 4.100093 10.970249 9.569714 9.456997 10.822402 0.000000 5.362819 7.004155 7.402564 2.782472 5.887020 4.533392 3.753200 5.956836 8.204267 8.353762 2.175133 3.388937 8.820556 8.954495 1.107566 2.856582 9.651638 2.189351 6.113384 3.545192 3.999420 5.255968 4.821157 5.557025 9.099458 7.728640 7.985098 9.232899 3.091922 2.500322 4.215437 4.025435 9.570202 8.121436 8.270212 9.780241 1.781295 0.000000 7.484716 5.596094 8.021647 2.775911 7.187863 3.613908 5.182281 5.677242 8.372569 9.276924 3.385593 2.173532 8.978435 9.840250 2.852128 1.107255 10.143381 2.189618 6.887074 3.467804 4.650888 5.613021 6.408480 4.751076 9.249911 7.600367 9.207177 10.062861 4.022999 4.210785 2.502490 3.093126 9.457748 8.270386 9.255000 10.827361 3.876716 2.722310 0.000000 8.610651 6.342315 9.331362 3.441058 8.469581 4.468776 6.299804 6.809503 9.647064 10.630095 3.943408 2.171101 10.399013 11.331991 3.507759 1.106600 11.616544 2.197280 8.171691 4.429784 5.790958 6.823468 7.609660 5.719912 10.423684 8.803485 10.546651 11.325201 4.113461 4.986691 2.537194 2.505085 10.822737 9.780002 10.826995 12.323930 4.357664 3.878857 1.782082 0.000000 7.985420 7.708529 3.931470 9.617123 5.691387 8.258205 7.681255 5.995966 3.517978 3.511886 10.248325 10.692521 2.193004 2.193243 10.891709 11.312389 1.106164 11.876683 5.072450 8.342719 7.267115 6.016211 6.918470 7.186042 3.841498 4.365951 4.365111 3.836429 11.118835 9.608346 10.388973 11.523308 2.569040 2.501226 2.504237 2.566801 11.514349 10.171383 10.645413 12.188965 0.000000 7.855475 7.503880 3.384471 9.538890 5.419779 8.120387 7.544513 5.722083 2.855683 2.844609 10.204010 10.639407 2.179641 2.179547 11.073679 11.478038 1.109932 12.072823 4.732470 8.221257 7.103661 5.764521 6.740077 6.986441 2.665336 3.860889 3.853461 2.654981 10.947791 9.538972 10.304865 11.348728 2.485731 3.096863 3.096887 2.487993 11.697594 10.501657 10.949730 12.347839 1.779423 0.000000 7.707682 7.987479 9.618127 3.931530 8.258411 5.692847 5.995853 7.682649 10.249462 10.693386 3.517968 3.511896 10.892295 11.312747 2.193008 2.193236 11.877052 1.106162 8.343412 5.073262 6.016775 7.268036 7.185872 6.920078 11.120236 9.609715 10.389884 11.524403 3.841515 4.365925 4.365132 3.836485 11.515044 10.171624 10.645421 12.189279 2.569043 2.501230 2.504212 2.566798 12.382744 12.714390 0.000000 7.503458 7.856086 9.539068 3.384439 8.120313 5.420207 5.721920 7.544867 10.204346 10.639494 2.855662 2.844621 11.073512 11.477664 2.179649 2.179557 12.072499 1.109933 8.221342 4.732659 5.764599 7.103850 6.986241 6.740521 10.948460 9.539485 10.304967 11.349106 2.665352 3.860877 3.853505 2.655063 11.697572 10.501111 10.948976 12.347463 2.485771 3.096863 3.096879 2.488042 12.713738 12.798983 1.779426 0.000000 C16H20Cl2N6 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 0 0 0 0 0 347.11739999999975 AuxInfo=1/0/N:17,18,13,14,15,16,9,10,11,12,22,21,19,20,23,24,1,2,8,7,5,6,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44ClClNNN2N2N2N2CCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s3;s4;s4;s9;s10;s11;s12;s13s14;s15s16;s3s5;s4s6;s7s20;s8s19s21;s1s5s7;s2s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2661564 0.1370113 0.0950149 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= 18528 NPrTT= 92368 LenC2= 15303 LenP2D= 46804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.26D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1868.53165236380 -1868.55655667799 -0.024904314183 -1868.89211823754 -0.335561559548 -1868.89831915414 -0.006200916603 -1868.91795713814 -0.019637984003 -1868.91962827966 -0.001671141521 -1868.91988550153 -0.000257221872 -1868.91989584957 -0.000010348036 -1868.92035083140 -0.000454981830 -1868.92035610952 -0.000005278117 -1868.92035134239 0.000004767128 -1868.92035731968 -0.000005977290 -1868.92035762313 -0.000000303453 -1868.92035763938 -0.000000016245 -1868.92035764019 -0.000000000812 -1868.92035764027 -0.000000000081 -1868.92035764033 -0.000000000062 -1868.92035764 17 1.861814528689e+03 -9.112797443808e+03 3.022385351401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.04D+03 2.42D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 6.30D+02 4.32D+00. 132 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 9.09D-01 1.89D-01. 132 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.78D-03 6.26D-03. 90 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 5.23D-07 4.82D-05. 14 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 4.29D-11 4.74D-07. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 5.01D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 634 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.957 -14.295 285.832 0.004 0.001 134.983 672.410 -72.080 562.846 0.031 -0.011 222.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6324.100S 2017-06-13T09:25:02.000+02:00 -100.69696 -100.69696 -14.05278 -14.05277 -14.01470 -14.01470 -14.01447 -14.01447 -10.01973 -10.01972 -10.01192 -10.01190 -9.97862 -9.97839 -9.93311 -9.93311 -9.92838 -9.92837 -9.90422 -9.90422 -9.90226 -9.90225 -9.90189 -9.90189 -9.17603 -9.17601 -7.00186 -7.00185 -6.98848 -6.98848 -6.98726 -6.98726 -0.94943 -0.93031 -0.89728 -0.88812 -0.82918 -0.82648 -0.78279 -0.76386 -0.73527 -0.73398 -0.70260 -0.69727 -0.69476 -0.66176 -0.63606 -0.61976 -0.58252 -0.58075 -0.57029 -0.55874 -0.52851 -0.52433 -0.51410 -0.49754 -0.48923 -0.47793 -0.45414 -0.43207 -0.42072 -0.41902 -0.41615 -0.41507 -0.41063 -0.39879 -0.39633 -0.39012 -0.38729 -0.37767 -0.37764 -0.37684 -0.37163 -0.35011 -0.34850 -0.34026 -0.32256 -0.31749 -0.31707 -0.30871 -0.30480 -0.29857 -0.29295 -0.29215 -0.29052 -0.28870 -0.26959 -0.26689 -0.26570 -0.26310 -0.25949 -0.24548 -0.22978 -0.21898 -0.19908 -0.19067 -0.09733 -0.07605 -0.03503 -0.01534 -0.00899 0.01377 0.07355 0.08250 0.08592 0.08890 0.09075 0.09479 0.09714 0.10106 0.10201 0.10325 0.10831 0.11161 0.11184 0.13352 0.14101 0.14303 0.15459 0.15484 0.16006 0.16079 0.16456 0.17146 0.17219 0.18108 0.18120 0.18592 0.18621 0.18908 0.19073 0.19435 0.20004 0.20486 0.20938 0.21448 0.21922 0.22728 0.22815 0.24058 0.24198 0.25028 0.25777 0.25888 0.26441 0.26944 0.27138 0.27657 0.27996 0.28507 0.28944 0.29103 0.29379 0.29783 0.30944 0.31284 0.31711 0.32099 0.32192 0.32463 0.33176 0.34806 0.35380 0.35420 0.36134 0.36452 0.37352 0.37934 0.39193 0.39554 0.40068 0.41026 0.41505 0.42020 0.42981 0.43490 0.43771 0.43775 0.45519 0.45967 0.46078 0.46923 0.47515 0.47910 0.50143 0.51115 0.51848 0.51952 0.52388 0.52858 0.55460 0.56031 0.57768 0.58410 0.59203 0.60209 0.61113 0.64024 0.66227 0.66368 0.67330 0.69153 0.70545 0.71740 0.72294 0.72524 0.74447 0.75404 0.76161 0.76489 0.78374 0.78640 0.78959 0.80667 0.82176 0.83739 0.84699 0.86146 0.87993 0.88243 0.89021 0.90703 0.92748 0.94062 0.96617 0.97105 0.97868 0.98430 0.99570 1.02371 1.03246 1.04041 1.06223 1.06766 1.07009 1.07354 1.09008 1.09697 1.10271 1.12191 1.13143 1.13180 1.14466 1.14977 1.15100 1.16772 1.19413 1.20128 1.21541 1.21678 1.24752 1.25255 1.31382 1.33367 1.36233 1.36514 1.40205 1.42661 1.44879 1.45509 1.46798 1.46899 1.54649 1.57825 5.88220 5.88322 5.90633 5.90901 5.91504 5.91593 8.81768 8.87985 22.32515 22.42489 22.44929 22.47634 22.48687 22.54354 22.57440 22.57498 22.60170 22.60544 22.63333 22.65571 22.65865 22.65992 22.66432 22.71395 31.48632 31.49836 31.52682 31.53508 31.56112 31.56620 217.71966 217.78972 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 40 41 42 43 44 Cl Cl N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.030070 -0.030070 -0.112888 -0.112908 0.005564 0.005517 -0.010421 -0.010387 -0.424842 -0.401796 -0.424796 -0.401808 -0.376485 -0.379186 -0.376499 -0.379159 -0.404038 -0.404041 0.204300 0.204357 0.077957 0.077977 -0.434021 -0.434000 0.204562 0.321092 0.287415 0.209431 0.204554 0.321104 0.287464 0.209428 0.209246 0.214623 0.216903 0.207331 0.209241 0.214621 0.216859 0.207332 0.223925 0.191343 0.223924 0.191346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl N N N N N N C C C C C C C C C C C C C C C C -0.030070 -0.030070 -0.112888 -0.112908 0.005564 0.005517 -0.010421 -0.010387 0.100811 0.095050 0.100861 0.095084 0.047384 0.045048 0.047362 0.045031 0.011230 0.011229 0.204300 0.204357 0.077957 0.077977 -0.434021 -0.434000 0.00000 -4.50068082e-05 -2.23500002e-04 3.28071694e-01 3.66956652e+02 -1.42951893e+01 2.85831975e+02 4.30008647e-03 9.41104234e-04 1.34982784e+02 -7.4572 -5.8954 -1.9443 -0.0018 -0.0011 -0.0008 8.6719 26.6446 30.5031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4824 26.3405 30.4576 44.4478 44.8970 101.5521 112.0305 117.9666 130.5048 151.3661 157.9675 179.6298 186.1460 213.4005 232.1845 267.8537 279.1279 306.7598 345.8755 348.9109 375.6660 394.1241 399.1690 420.1399 429.8285 431.7727 441.5044 455.2001 490.2744 493.9103 531.8332 557.9026 581.8816 591.7570 638.6106 645.4643 662.3343 710.4739 719.8363 739.2470 799.2483 802.2805 802.4970 812.2104 829.0813 849.3623 849.7715 853.5533 854.1925 893.5502 905.7991 929.4971 948.2124 948.4649 977.7063 1008.5567 1022.8307 1036.8054 1063.6348 1071.9078 1075.2518 1102.8512 1105.6232 1127.0862 1136.5736 1149.9707 1152.9443 1157.0562 1167.1177 1210.8624 1230.7726 1250.0255 1250.6724 1255.9633 1264.7629 1275.4146 1280.3116 1285.3373 1285.5020 1330.8387 1330.9209 1333.6950 1333.9377 1340.2000 1340.3560 1346.2750 1348.0109 1353.1682 1371.3845 1378.9488 1408.5422 1435.6233 1454.6893 1455.0954 1461.0827 1462.2310 1462.5214 1464.5764 1468.7005 1470.1454 1473.4726 1477.1216 1482.0719 1494.3604 1534.9896 1537.0319 2964.7302 2965.1035 2969.4031 2969.4815 2977.2625 2977.6885 2988.3405 2988.3685 2990.1245 2990.1404 3037.6959 3037.8892 3049.3535 3049.3651 3057.5663 3057.7676 3101.9420 3102.1224 3118.1481 3118.2072 5.3557 3.3498 4.0009 5.2652 3.8564 3.8218 8.0537 4.7855 9.7961 8.2388 10.0081 9.3247 3.6042 3.0170 2.8730 2.0008 3.5205 4.9784 2.9764 3.2713 4.8956 4.5168 7.4009 2.2652 2.3805 6.2092 2.9517 3.0356 3.0068 2.6725 6.4045 4.6282 2.7482 2.7106 11.6248 8.2249 12.1599 9.3065 11.6541 5.2630 3.9549 1.5728 1.5058 12.0694 3.8325 1.4532 1.5015 4.4717 3.7280 3.0482 2.6784 3.7200 1.3175 1.3254 2.8294 2.4596 2.3723 2.1786 2.4559 2.1006 1.7850 2.7187 2.8603 3.1213 2.1620 1.3812 1.3467 2.3078 2.2391 2.5976 2.5181 1.3532 1.3348 3.0998 1.9252 2.6024 1.4318 1.4215 1.3838 1.3035 1.3045 1.3540 1.3655 1.4960 1.4547 1.7323 1.4464 2.0310 1.4842 1.7944 5.1286 7.4034 1.1034 1.0940 1.3121 1.0886 1.1339 1.1309 1.2565 1.0883 2.1549 1.3216 1.1486 6.3847 4.5293 4.1151 1.0686 1.0687 1.0639 1.0640 1.0696 1.0698 1.0616 1.0617 1.0611 1.0612 1.0961 1.0960 1.1023 1.1023 1.1031 1.1031 1.0970 1.0970 1.0938 1.0938 0.0002 0.0014 0.0022 0.0061 0.0046 0.0232 0.0596 0.0392 0.0983 0.1112 0.1471 0.1773 0.0736 0.0809 0.0913 0.0846 0.1616 0.2760 0.2098 0.2346 0.4071 0.4134 0.6948 0.2356 0.2591 0.6820 0.3390 0.3706 0.4258 0.3841 1.0673 0.8487 0.5482 0.5592 2.7932 2.0189 3.1429 2.7678 3.5579 1.6946 1.4885 0.5965 0.5714 4.6911 1.5521 0.6177 0.6388 1.9195 1.6027 1.4339 1.2948 1.8936 0.6979 0.7025 1.5935 1.4741 1.4623 1.3798 1.6370 1.4220 1.2159 1.9483 2.0600 2.3361 1.6455 1.0761 1.0547 1.8204 1.7970 2.2439 2.2474 1.2458 1.2301 2.8809 1.8145 2.4942 1.3828 1.3837 1.3473 1.3602 1.3614 1.4190 1.4315 1.5831 1.5398 1.8499 1.5486 2.1912 1.6446 2.0104 5.9950 8.9901 1.3757 1.3647 1.6503 1.3713 1.4289 1.4293 1.5969 1.3859 2.7565 1.6990 1.4865 8.4004 6.2876 5.7280 5.5341 5.5357 5.5272 5.5279 5.5862 5.5885 5.5858 5.5860 5.5897 5.5901 5.9594 5.9596 6.0391 6.0392 6.0762 6.0768 6.2193 6.2197 6.2661 6.2663 2.1825 0.0923 0.1084 0.2204 0.0498 2.6888 0.3166 0.0324 0.0188 2.0130 0.4487 0.6415 0.0476 5.7479 0.0138 1.7273 0.7396 1.2883 0.0122 8.4614 4.9270 0.7564 0.0698 5.8869 5.7791 20.4608 2.8238 3.0730 0.1450 17.9470 0.9769 0.7627 1.6744 0.3803 0.0204 8.8994 0.2929 0.0331 6.8381 9.5296 0.0566 0.0006 0.0459 0.0122 44.4324 12.2917 26.4489 99.3195 3.7221 0.0310 7.0785 0.5004 18.0222 0.0796 227.2759 6.7720 11.3214 0.0269 100.5521 148.1535 0.7038 78.7096 0.1899 118.2109 1.5448 0.0336 7.6708 31.6831 0.0533 10.5948 0.3733 2.2310 10.9342 83.0123 0.0856 1.6455 9.7254 0.0726 156.3710 11.4628 0.0094 8.5683 0.0984 0.7939 5.5228 0.0195 38.1366 0.0156 100.8027 0.0614 622.4961 381.2631 0.0129 8.6646 11.2422 25.2418 28.0678 92.2112 5.6777 3.5059 0.1536 18.2625 59.5645 0.0048 1196.5884 0.8905 73.8274 18.7658 97.4434 1.9747 110.1038 41.6556 25.3915 27.1381 39.0516 21.6413 81.6336 48.6087 7.4992 39.3871 112.2779 87.4169 7.8022 103.3139 8.6465 3.9387 17 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.15 -0.03 0.00 0.15 0.00 -0.02 -0.02 0.00 0.02 -0.02 0.01 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