Gaussian 09 GINC-KIMIK2075 CBGUSER 000296255 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 268.57136099999985 0 1 AuxInfo=1/0/N:18,17,13,14,15,10,11,12,16,7,8,9,6,1,5,4,3,2/E:(3,4,5)(6,7,8)(10,11,12)/CRV:16.1,18.4/rA:41ClP4OO1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s2;s3;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8321.inp" -scrdir="/scratch/" chk=000296255.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296255 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 35 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 16 3 4 5 16 17 6 34 10 11 12 10 13 14 19 11 13 15 20 12 14 15 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 18 37 38 39 40 41 1.7725 1.6624 1.4851 1.7203 1.9116 1.4521 1.4985 1.0333 1.5555 1.5493 1.5528 1.5427 1.5433 1.5436 1.113 1.5427 1.5435 1.5447 1.1131 1.544 1.5439 1.5444 1.113 1.1044 1.1035 1.1124 1.1087 1.1024 1.1067 1.1037 1.1035 1.1035 1.1037 1.1031 1.105 1.1079 1.1096 1.5185 1.1098 1.1081 1.0954 1.1052 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 5 5 5 10 10 11 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 22 6 6 6 8 8 24 6 6 6 9 9 26 7 7 7 8 8 28 7 7 7 9 9 30 8 8 8 9 9 32 1 1 1 2 2 35 3 3 3 18 18 37 17 17 17 39 39 40 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 16 5 16 16 17 6 34 34 10 11 12 11 12 12 13 14 19 14 19 19 13 15 20 15 20 20 14 15 21 15 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 2 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 114.4076 105.4433 94.8997 117.3654 115.7017 106.2896 115.8299 122.4484 118.6121 113.7797 106.3372 110.6538 111.5178 109.6077 109.3952 109.2758 109.3775 109.4035 109.2236 109.7734 109.5268 109.521 110.074 109.2122 109.0854 109.491 109.4909 109.4719 109.8543 109.4245 109.1408 109.4306 109.4869 109.4896 109.4451 110.0173 110.7343 110.2538 109.9215 106.4346 109.181 110.8666 110.4289 109.0614 111.1191 106.1533 109.0734 110.7731 110.7283 110.6548 109.3208 106.2615 109.4159 110.2537 110.33 110.2256 110.3126 106.2678 109.4857 110.3434 110.2366 110.3014 110.1976 106.2372 109.5557 110.357 110.0879 110.3467 110.141 106.3112 115.4092 108.3752 108.3738 108.3722 108.4736 107.5797 111.055 100.8503 110.4898 111.7839 112.7562 109.2823 111.2825 112.765 110.9215 107.3769 107.7699 106.4549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 4 5 16 3 3 4 4 16 16 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 34 34 34 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 13 13 13 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 13 13 13 19 19 19 13 13 13 15 15 15 20 20 20 11 11 11 15 15 15 20 20 20 11 11 11 13 13 13 20 20 20 14 14 14 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 14 14 14 21 21 21 3 3 3 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 3 3 3 5 5 5 5 5 5 16 16 16 16 16 16 16 16 16 17 17 17 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 6 34 6 34 6 34 1 35 36 1 35 36 1 35 36 18 37 38 10 11 12 10 11 12 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 6 22 23 6 22 23 6 22 23 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 6 24 25 6 24 25 6 24 25 7 28 29 7 28 29 7 28 29 9 32 33 9 32 33 9 32 33 6 26 27 6 26 27 6 26 27 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 39 40 41 39 40 41 39 40 41 42.3954 -88.0742 163.5197 133.8999 -73.0864 5.1654 158.1791 -126.1351 26.8786 123.311 -114.9865 1.5328 -116.5871 5.1154 121.6347 15.6436 137.3461 -106.1346 81.1808 -160.2199 -44.7164 -172.0294 -53.0687 68.7909 33.7763 152.737 -85.4034 179.4472 58.1592 -59.2198 59.8032 -61.4847 -178.8638 -59.9944 178.7177 61.3386 -176.1775 63.6469 -53.721 -59.2156 -179.3913 63.2408 60.655 -59.5206 -176.8885 176.9967 54.9687 -62.6619 59.6507 -62.3773 179.9922 -60.3506 177.6214 59.9909 -60.1376 61.0073 178.0395 60.1335 -178.7216 -61.6894 -179.9977 -58.8528 58.1794 60.2629 -178.3525 -61.2787 -59.7817 61.6029 178.6767 179.9365 -58.6789 58.395 -60.235 61.3467 178.3809 59.7938 -178.6245 -61.5903 -179.921 -58.3393 58.6949 59.6441 -179.077 -62.3973 -60.59 60.6889 177.3685 179.799 -58.9222 57.7575 -60.2599 178.3386 61.2922 59.8057 -61.5958 -178.6422 179.8308 58.4292 -58.6171 60.5264 -177.7809 -60.7377 -60.065 61.6277 178.6709 179.8983 -58.409 58.6343 -60.0096 62.0898 178.7875 60.1473 -177.7533 -61.0556 179.9404 -57.9603 58.7375 60.395 -61.212 -178.1973 -59.7582 178.6348 61.6495 -179.7655 58.6275 -58.3578 -60.4181 177.8829 60.8139 59.9977 -61.7012 -178.7703 -179.9967 58.3044 -58.7647 160.7521 -78.5137 40.7808 48.9704 169.7045 -71.0009 -74.6214 46.1128 165.4073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13203 NPrTT= 63991 LenC2= 12065 LenP2D= 38117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.20D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00148 0.00278 0.00369 0.00464 0.00753 0.00929 0.00936 0.00949 0.01068 0.01079 0.01096 0.01113 0.02745 0.02753 0.03896 0.04088 0.04104 0.04565 0.04600 0.04617 0.04641 0.04654 0.04675 0.04755 0.04795 0.05034 0.05118 0.05168 0.05298 0.05353 0.05438 0.05616 0.05749 0.05818 0.06059 0.06164 0.06220 0.06301 0.06601 0.07172 0.07223 0.07600 0.07726 0.07732 0.07749 0.07762 0.07795 0.07881 0.07991 0.08612 0.08722 0.08853 0.09019 0.09477 0.09721 0.09980 0.11582 0.12024 0.12646 0.14448 0.14871 0.14945 0.15308 0.15745 0.15849 0.16166 0.16347 0.16690 0.19323 0.19823 0.21951 0.23944 0.24477 0.24696 0.24750 0.24876 0.25008 0.25279 0.25403 0.25825 0.25916 0.26028 0.27519 0.28007 0.28202 0.28322 0.29146 0.31438 0.32254 0.32289 0.32294 0.32422 0.32654 0.32759 0.32791 0.32910 0.32945 0.32966 0.33133 0.33191 0.33237 0.33274 0.33280 0.33296 0.33325 0.33342 0.33480 0.33734 0.34070 0.34260 0.34969 0.37360 0.39798 0.40090 0.44464 0.58030 RFO step: Lambda=-3.71993121D-08. 1 2 0.00085872 0.00000081 0.00000063 0.00000021 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 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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.52315 3.33146 3.02143 3.26022 3.56468 2.81605 2.82035 1.93545 2.93865 2.94654 2.93830 2.93493 2.93500 2.93483 2.09357 2.93533 2.93495 2.93483 2.09370 2.93544 2.93298 2.93516 2.09294 2.09964 2.09326 2.09184 2.09724 2.09143 2.09131 2.09430 2.09577 2.09489 2.09453 2.09483 2.09337 2.07618 2.07589 2.89579 2.08492 2.09272 2.09122 2.08608 2.08630 2.02335 1.81231 1.62352 2.01692 2.02197 1.91879 2.05983 2.20748 2.01762 2.02659 1.86392 1.94724 1.94253 1.90412 1.90039 1.90449 1.91252 1.90696 1.90174 1.91086 1.91554 1.91616 1.90768 1.90637 1.90711 1.91357 1.91438 1.91465 1.91221 1.91312 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2.93481 2.09355 2.93535 2.93495 2.93484 2.09370 2.93546 2.93298 2.93517 2.09293 2.09963 2.09327 2.09184 2.09727 2.09142 2.09131 2.09431 2.09577 2.09490 2.09455 2.09484 2.09337 2.07616 2.07589 2.89584 2.08490 2.09272 2.09125 2.08609 2.08632 2.02319 1.81220 1.62365 2.01711 2.02197 1.91870 2.05961 2.20733 2.01753 2.02677 1.86393 1.94721 1.94253 1.90413 1.90037 1.90452 1.91254 1.90696 1.90174 1.91086 1.91554 1.91612 1.90763 1.90637 1.90715 1.91355 1.91440 1.91465 1.91218 1.91315 1.89976 1.91163 1.91399 1.91307 1.91994 1.91311 1.90781 1.91457 1.92676 1.88122 1.92063 1.89863 1.90466 1.93275 1.92362 1.88281 1.91522 1.90396 1.91204 1.93159 1.92120 1.87938 1.91181 1.91741 1.92137 1.92183 1.92051 1.87061 1.90946 1.92182 1.91763 1.92086 1.92245 1.87141 1.91019 1.92064 1.91945 1.92046 1.91887 1.87403 1.97169 1.87643 1.88433 1.88821 1.89975 1.94426 1.94585 1.81769 1.90186 1.94420 1.94509 1.90444 1.91562 1.94207 1.93208 1.88619 1.88839 1.89809 0.42020 -1.81161 2.52755 2.46105 -0.40122 0.22549 -2.63678 -2.10364 1.31727 2.88815 -1.31990 0.79532 -1.28669 0.78846 2.90367 1.03997 3.11511 -1.05286 1.65158 -2.53313 -0.50255 2.95669 -1.24727 0.88466 -0.46551 1.61372 -2.53754 3.13850 1.03192 -1.02642 1.03154 -1.07504 -3.13338 -1.04540 3.13122 1.07287 -3.09096 1.07197 -0.97814 -1.03578 3.12715 1.07704 1.03857 -1.08169 -3.13180 3.09202 0.97319 -1.08006 1.04196 -1.07687 -3.13012 -1.03473 3.12962 1.07638 -1.04281 1.06289 3.13348 1.05078 -3.12671 -1.05612 -3.13892 -1.03323 1.03736 1.04685 -3.12321 -1.06715 -1.04436 1.06877 3.12483 3.13452 -1.03554 1.02052 -1.04561 1.06761 3.12504 1.04902 -3.12095 -1.06352 -3.13021 -1.01700 1.04044 1.04679 -3.13663 -1.05463 -1.04676 1.05302 3.13501 -3.14135 -1.04158 1.04042 -1.04765 3.12509 1.06688 1.04148 -1.06897 -3.12718 -3.13824 1.03450 -1.02372 1.04814 -3.12261 -1.06158 -1.04175 1.07068 3.13172 3.13812 -1.03263 1.02840 -1.05041 1.05174 3.12720 1.04770 -3.13333 -1.05787 3.13997 -1.04107 1.03439 1.04829 -1.06552 -3.12529 -1.05076 3.11863 1.05885 3.13236 1.01856 -1.04122 -1.05178 3.11886 1.05829 1.04668 -1.06588 -3.12644 -3.13588 1.03475 -1.02581 3.03318 -1.16307 0.94980 1.01086 3.09780 -1.07252 -1.12065 0.96628 3.07915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.007229 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.442733e-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 1 2 2 2 2 3 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 16 3 4 5 16 17 6 34 10 11 12 10 13 14 19 11 13 15 20 12 14 15 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 18 37 38 39 40 41 1.8644 1.7629 1.5989 1.7252 1.8863 1.4902 1.4925 1.0242 1.5551 1.5592 1.5549 1.5531 1.5531 1.553 1.1079 1.5533 1.5531 1.553 1.1079 1.5534 1.5521 1.5532 1.1075 1.1111 1.1077 1.107 1.1098 1.1067 1.1067 1.1083 1.109 1.1086 1.1084 1.1085 1.1078 1.0987 1.0985 1.5324 1.1033 1.1074 1.1066 1.1039 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 5 5 5 10 10 11 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 6 6 6 7 7 22 6 6 6 8 8 24 6 6 6 9 9 26 7 7 7 8 8 28 7 7 7 9 9 30 8 8 8 9 9 32 1 1 1 2 2 35 3 3 3 18 18 37 17 17 17 39 39 40 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 16 5 16 16 17 6 34 34 10 11 12 11 12 12 13 14 19 14 19 19 13 15 20 15 20 20 14 15 21 15 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 2 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 115.9293 103.8378 93.0211 115.5608 115.8506 109.9384 118.0196 126.4793 115.6011 116.1152 106.7949 111.5687 111.2989 109.0983 108.8841 109.1192 109.579 109.2606 108.9618 109.4842 109.7521 109.7877 109.3019 109.2267 109.2696 109.6393 109.6862 109.7014 109.5614 109.6138 108.8468 109.5283 109.6646 109.611 110.0062 109.6141 109.3084 109.6955 110.3948 107.7859 110.0435 108.786 109.1327 110.7363 110.2152 107.8745 109.7344 109.0902 109.5526 110.6714 110.0777 107.6777 109.5381 109.8591 110.0861 110.1138 110.0385 107.1771 109.4047 110.1125 109.8723 110.0576 110.1467 107.2236 109.4451 110.0435 109.9779 110.0352 109.9434 107.3725 112.9668 107.5177 107.9722 108.1749 108.8507 111.3944 111.4722 104.1533 108.9722 111.3988 111.4531 109.1109 109.7687 111.2617 110.6999 108.07 108.2002 108.7492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 4 5 16 3 3 4 4 16 16 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 34 34 34 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 13 13 13 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 13 13 13 19 19 19 13 13 13 15 15 15 20 20 20 11 11 11 15 15 15 20 20 20 11 11 11 13 13 13 20 20 20 14 14 14 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 14 14 14 21 21 21 3 3 3 37 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 3 3 3 5 5 5 5 5 5 16 16 16 16 16 16 16 16 16 17 17 17 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 17 17 17 6 34 6 34 6 34 1 35 36 1 35 36 1 35 36 18 37 38 10 11 12 10 11 12 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 6 22 23 6 22 23 6 22 23 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 6 24 25 6 24 25 6 24 25 7 28 29 7 28 29 7 28 29 9 32 33 9 32 33 9 32 33 6 26 27 6 26 27 6 26 27 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 39 40 41 39 40 41 39 40 24.0658 -103.804 144.8074 140.9735 -23.0371 12.8762 -151.1344 -120.5679 75.4215 165.4723 -75.6324 45.5515 -73.7221 45.1733 166.3572 59.5744 178.4697 -60.3463 94.743 -145.0229 -28.6803 169.4018 -71.4672 50.682 -26.6592 92.4718 -145.379 179.825 59.1274 -58.807 59.1034 -61.5942 -179.5286 -59.8939 179.4085 61.4741 -177.0966 61.4234 -56.0391 -59.343 179.1769 61.7145 59.5078 -61.9722 -179.4347 177.156 55.7559 -61.8841 59.6961 -61.7041 -179.344 -59.2882 179.3116 61.6717 -59.7495 60.8991 179.5342 60.2033 -179.1481 -60.513 -179.847 -59.1984 59.4366 59.9794 -178.9466 -61.145 -59.8365 61.2374 179.0391 179.5933 -59.3328 58.4689 -59.9081 61.1713 179.0537 60.103 -178.8176 -60.9352 -179.3484 -58.269 59.6133 59.9756 -179.7154 -60.4309 -59.9779 60.3311 179.6156 -179.9877 -59.6786 59.6058 -60.026 179.0542 61.1271 59.6736 -61.2462 -179.1733 -179.8067 59.2736 -58.6535 60.0562 -178.9098 -60.8229 -59.6894 61.3445 179.4315 179.8 -59.166 58.921 -60.1825 60.2631 179.175 60.0308 -179.5235 -60.6117 179.9072 -59.6471 59.2647 60.0626 -61.05 -179.0657 -60.2028 178.6845 60.6688 179.4713 58.3586 -59.6571 -60.2636 178.6975 60.6364 59.9699 -61.0691 -179.1301 -179.6716 59.2895 -58.7716 173.8405 -66.5869 54.4598 57.9692 177.5418 -61.4115 -64.1584 55.4142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.57136099999985 AuxInfo=1/0/N:18,17,13,14,15,10,11,12,16,7,8,9,6,1,5,4,3,2/E:(3,4,5)(6,7,8)(10,11,12)/CRV:16.1,18.4/rA:41ClP4OO1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s2;s3;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.115028 0.000000 4.017284 1.662420 0.000000 4.155535 1.485066 2.647528 0.000000 3.185926 1.720320 2.691884 2.741096 0.000000 4.192332 2.823326 3.972374 3.209513 1.498474 0.000000 6.181683 5.336142 6.300843 5.639785 3.817103 2.529275 0.000000 6.604534 4.710174 5.700817 4.377767 3.853098 2.520028 2.519530 0.000000 5.519445 4.828124 6.269213 4.660942 3.864128 2.522263 2.521161 2.523545 0.000000 4.913874 4.099047 4.950058 4.713831 2.444680 1.555539 1.542664 2.954888 2.956927 0.000000 5.438163 3.238636 4.158544 3.082355 2.506654 1.549257 2.968715 1.542677 2.958903 2.537191 0.000000 4.047143 3.409291 4.910497 3.476888 2.522594 1.552789 2.968381 2.962501 1.543954 2.536749 2.529754 0.000000 7.081092 5.562995 6.414196 5.567391 4.307062 2.960186 1.543341 1.543495 2.959863 2.518255 2.529186 3.576255 0.000000 6.080066 5.662518 6.923855 5.792297 4.315866 2.960793 1.543600 2.958036 1.543904 2.518871 3.573493 2.527171 2.525168 0.000000 6.512646 5.079482 6.385362 4.574364 4.350041 2.954019 2.953305 1.544703 1.544387 3.563885 2.516801 2.520893 2.521811 2.520947 0.000000 1.772483 1.911563 2.638288 2.884752 2.908329 4.131416 6.527739 6.324957 5.804487 5.213946 4.955398 4.269777 7.073919 6.611618 6.414577 0.000000 5.406020 2.641135 1.452054 3.063859 3.448502 4.397503 6.509958 5.544932 6.675377 5.320484 4.081133 5.523246 6.295282 7.310556 6.468287 4.019089 0.000000 5.929693 3.317485 2.449181 3.853939 3.354719 4.033776 5.690908 4.937735 6.386044 4.584987 3.611455 5.429182 5.392619 6.743967 6.123487 4.883593 1.518468 0.000000 6.854882 6.235146 7.072168 6.665475 4.618232 3.497019 1.112982 3.488666 3.489957 2.179260 3.976009 3.974597 2.183783 2.183936 3.961289 7.343306 7.271458 6.313980 0.000000 7.505218 5.298886 6.136657 4.762579 4.672015 3.487289 3.488418 1.113066 3.491629 3.962013 2.177539 3.967400 2.183517 3.965297 2.184331 7.033550 5.734693 5.111103 4.338553 0.000000 5.806308 5.479616 7.026740 5.205714 4.688366 3.490538 3.489610 3.491761 1.112978 3.964360 3.963698 2.179312 3.966520 2.183759 2.184218 6.215199 7.527346 7.371566 4.339221 4.340370 0.000000 5.380547 4.277836 4.760361 5.011326 2.667701 2.194452 2.186138 3.351654 3.965234 1.104432 2.789331 3.501421 2.769509 3.486054 4.314464 5.511510 4.950598 3.971886 2.510444 4.175482 5.015338 0.000000 4.450050 4.378949 5.245739 5.197747 2.687015 2.202914 2.181191 3.964773 3.359181 1.103497 3.505483 2.796629 3.481897 2.770457 4.318402 5.104265 5.854799 5.227073 2.500557 5.014078 4.184455 1.768357 0.000000 5.411437 2.906421 3.917580 2.279484 2.805969 2.205780 3.977071 2.176757 3.345380 3.516030 1.112434 2.779483 3.491180 4.317459 2.749617 4.657394 3.804227 3.720150 5.028734 2.494536 4.162933 3.813433 4.374177 0.000000 5.864027 3.424326 3.889147 3.461785 2.719682 2.197390 3.394858 2.200367 3.981029 2.810470 1.108709 3.502281 2.809339 4.347319 3.495171 5.245975 3.526389 2.743512 4.221836 2.516627 5.026788 2.607340 3.813824 1.775671 0.000000 3.425942 3.708918 5.194974 4.062531 2.751934 2.200139 3.383199 3.975074 2.190839 2.804658 3.498727 1.102381 4.338643 2.794290 3.488953 4.090129 6.033844 5.993274 4.208721 5.021618 2.509667 3.807936 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74382 1.22406 0.97373 1.01218 1.08450 0.91404 1.79761 1.79108 1.79970 0.22768 0.22830 0.22763 0.85856 0.77447 0.88401 0.84107 0.71745 0.88919 0.74219 1.22738 0.95317 1.02735 1.02277 0.22111 1.82993 1.83192 1.83296 0.16519 0.16475 0.16513 0.57358 0.59463 0.58512 0.26746 0.29652 0.11778 1.13233 0.85943 0.93152 0.94342 1.19223 1.00957 1.24591 0.44301 0.26321 0.49617 1.13250 0.85919 0.94939 1.01651 1.19802 1.17209 1.03518 0.46508 0.47018 0.34512 1.15922 0.83109 0.79350 0.91237 0.93033 1.15003 1.00678 0.22554 0.51828 0.32776 1.17445 0.81397 0.72983 0.49127 0.75317 0.88836 0.88351 -0.09814 -0.05450 -0.05174 1.17432 0.81414 0.71987 0.58298 0.86421 0.86065 0.89325 0.05768 0.01390 0.10811 1.17431 0.81411 0.71796 0.59392 0.85421 0.89886 0.86558 0.01249 0.13754 0.03805 1.17432 0.81413 0.71959 0.58405 0.85933 0.88188 0.87650 0.03363 0.08239 0.06850 1.17428 0.81409 0.72068 0.66461 0.87482 0.92006 0.87241 0.11759 0.24816 0.16164 1.17425 0.81404 0.71597 0.68903 0.88899 0.86092 0.92463 0.10951 0.11301 0.23173 1.17428 0.81410 0.72077 0.66000 0.87780 0.88825 0.90232 0.10474 0.17371 0.19666 1.17428 0.81418 0.72117 0.64259 0.90652 0.87800 0.88182 0.19013 0.13036 0.11546 1.17428 0.81418 0.72107 0.64408 0.89924 0.89570 0.87154 0.18298 0.16753 0.08373 1.17428 0.81418 0.72070 0.64498 0.91539 0.86000 0.89066 0.21040 0.05655 0.17214 1.17428 0.81413 0.70987 0.91704 0.90216 0.81920 0.95028 0.18956 0.12607 0.25662 1.17440 0.81422 0.74811 0.59339 0.95324 0.67334 0.96236 0.16413 0.04099 0.14984 1.17420 0.81432 0.72715 0.67423 0.90851 0.91978 0.90359 0.17055 0.19416 0.17526 0.51726 0.28381 0.51688 0.28481 0.51702 0.28471 0.51475 0.26259 0.51688 0.28496 0.50660 0.21707 0.51876 0.29871 0.51606 0.27472 0.51320 0.25478 0.51681 0.28248 0.51709 0.28709 0.51711 0.28777 0.51673 0.28199 0.51716 0.28434 0.51571 0.27761 0.48401 0.19306 0.50045 0.19411 0.49838 0.17878 0.51377 0.26677 0.51069 0.25198 0.51220 0.27280 0.51446 0.24555 0.50876 0.25901 -0.9088 0.6575 1.9175 2.2215 -119.8267 -122.2719 -128.2792 1.5169 2.0426 2.2178 3.6326 1.1874 -4.8199 1.5169 2.0426 2.2178 -101.9574 76.8395 17.5494 -29.2815 17.9018 -2.9882 -51.3081 10.0082 -0.7225 10.5248 -4352.9114 -2122.6908 -865.3084 207.7077 -97.0863 309.5515 -26.2410 -56.2786 -34.2908 -1037.9988 -909.6557 -473.1891 18.7225 -37.4890 64.2412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.57136099999985 AuxInfo=1/0/N:18,17,13,14,15,10,11,12,16,7,8,9,6,1,5,4,3,2/E:(3,4,5)(6,7,8)(10,11,12)/CRV:16.1,18.4/rA:41ClP4OO1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s2;s3;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127093 0.000000 4.384417 1.762931 0.000000 3.820327 1.598869 2.851196 0.000000 3.607067 1.725233 2.745767 2.813034 0.000000 4.328251 2.874988 4.094908 3.324414 1.492467 0.000000 6.191894 5.396349 6.489893 5.789525 3.831476 2.546159 0.000000 6.634142 4.941623 5.994991 4.713778 3.882309 2.550334 2.537284 0.000000 5.204561 4.802716 6.352511 4.605353 3.873625 2.541989 2.534271 2.535845 0.000000 5.084319 4.123919 5.095513 4.836478 2.446818 1.555068 1.553100 2.977269 2.966817 0.000000 5.616314 3.507837 4.446711 3.478416 2.523820 1.559243 2.972325 1.553310 2.969277 2.536960 0.000000 3.826157 3.313754 4.921350 3.334778 2.516138 1.554879 2.974327 2.979376 1.553368 2.530028 2.537136 0.000000 7.145556 5.751244 6.708134 5.874226 4.332646 2.985162 1.553136 1.553108 2.973443 2.537918 2.533727 3.588939 0.000000 5.847833 5.637686 7.035296 5.791128 4.331175 2.983640 1.553044 2.973787 1.552067 2.532855 3.584110 2.536987 2.536389 0.000000 6.309117 5.199236 6.577000 4.711107 4.371947 2.983645 2.975117 1.553046 1.553218 3.584996 2.532496 2.538747 2.538791 2.536347 0.000000 1.864369 1.886348 2.648917 2.957165 2.958766 4.165266 6.457895 6.509661 5.779656 5.118044 5.184049 4.234175 7.149116 6.497289 6.543516 0.000000 5.701331 2.792291 1.490192 3.216015 3.722572 4.808459 7.148122 6.178217 6.993237 5.896889 4.672283 5.709772 7.048447 7.777777 6.892989 3.986877 0.000000 6.656288 3.621186 2.498131 4.084684 3.899334 4.743790 6.745173 5.719867 7.026707 5.599649 4.306394 5.936427 6.437111 7.626861 6.733936 5.071896 1.532384 0.000000 6.884836 6.271756 7.252369 6.807382 4.622600 3.503359 1.107867 3.502764 3.500506 2.181211 3.972279 3.973538 2.191485 2.191862 3.981452 7.207949 7.957737 7.466165 0.000000 7.559947 5.594910 6.484101 5.194892 4.697307 3.510327 3.502313 1.107938 3.501409 3.979027 2.185449 3.980578 2.190662 3.977981 2.190804 7.289776 6.419101 5.819758 4.351240 0.000000 5.301966 5.381794 7.042393 5.023011 4.684032 3.499090 3.499433 3.500278 1.107538 3.965909 3.968773 2.179706 3.978618 2.189170 2.189490 6.142935 7.719634 7.900660 4.349488 4.349170 0.000000 5.730866 4.382909 4.978987 5.247204 2.677391 2.193796 2.193119 3.368281 3.977818 1.111084 2.782810 3.500043 2.781994 3.501955 4.334042 5.466329 5.674290 5.143602 2.510469 4.186450 5.020953 0.000000 4.567416 4.268707 5.280604 5.172521 2.668660 2.187322 2.199586 3.984898 3.356459 1.107703 3.500934 2.768914 3.508200 2.781794 4.330898 4.849136 6.304045 6.180970 2.520982 5.030109 4.170522 1.792598 0.000000 5.520717 3.174630 4.144195 2.710412 2.776026 2.183634 3.979581 2.203569 3.359470 3.495081 1.106954 2.773130 3.507141 4.330206 2.784688 4.954264 4.181407 4.024789 5.023219 2.532294 4.174573 3.785149 4.339811 0.000000 6.205275 3.794800 4.297756 4.009492 2.740239 2.190264 3.360342 2.199048 3.977873 2.777070 1.109809 3.500595 2.780274 4.330103 3.504734 5.521045 4.366702 3.671229 4.175302 2.525370 5.021516 2.560153 3.783963 1.791972 0.000000 3.092113 3.481246 5.105730 3.791437 2.727113 2.183607 3.364150 3.986100 2.202629 2.767123 3.498380 1.106736 4.334570 2.789023 3.510152 3.893103 6.122573 6.484019 4.178907 5.030804 2.524359 3.778428 2.543849 3.775995 4.342751 0.000000 3.679804 2.972246 4.666744 2.534517 2.782490 2.189553 3.981420 3.369718 2.194988 3.495569 2.780965 1.106672 4.335405 3.503731 2.784575 3.955691 5.334523 5.756053 5.024479 4.188059 2.512844 4.349769 3.776316 2.556839 3.788622 1.787019 0.000000 8.015049 6.776383 7.789907 6.780144 5.397283 3.996266 2.193154 2.196405 3.370379 3.504372 3.503425 4.340610 1.108255 2.784302 2.791218 8.149135 8.091407 7.457721 2.524584 2.527090 4.195373 3.790560 4.360457 4.365230 3.792975 5.062339 5.062830 0.000000 7.641686 5.959127 6.640985 6.229716 4.488032 3.377601 2.196656 2.196019 3.983641 2.789169 2.783032 4.338809 1.109035 3.505777 3.507161 7.425821 6.879686 6.058227 2.522887 2.522339 5.031294 2.571891 3.802410 3.798592 2.568098 5.056108 5.058901 1.784420 0.000000 5.426686 5.773358 7.203158 6.098103 4.489087 3.378329 2.196564 3.985814 2.194999 2.783346 4.337298 2.786632 3.505549 1.108567 3.504983 6.316727 8.122574 8.094285 2.522243 5.032263 2.519025 3.795451 2.572124 5.054189 5.055781 2.579934 3.795942 3.793538 4.360624 0.000000 6.865931 6.677280 8.075800 6.704528 5.395086 3.993581 2.193336 3.364432 2.196004 3.500910 4.331816 3.506093 2.781999 1.108380 2.783998 7.574805 8.740623 8.517556 2.527122 4.186931 2.528649 4.354189 3.793638 5.055774 5.053361 3.802467 4.358632 2.569626 3.793229 1.784678 0.000000 7.266433 6.306312 7.675302 5.782403 5.429964 3.995685 3.372255 2.195656 2.195702 4.337652 3.502198 3.506694 2.791072 2.786006 1.108536 7.614307 7.953553 7.719396 4.198980 2.525640 2.524886 5.061411 5.058830 3.797784 4.360939 4.365256 3.794248 2.584675 3.801603 3.794928 2.573616 0.000000 6.245631 5.008283 6.407425 4.198820 4.548203 3.370632 3.982703 2.194239 2.193946 4.330786 2.777524 2.783143 3.505559 3.503167 1.107766 6.390603 6.599959 6.585850 5.031606 2.522676 2.519759 5.054212 5.048924 2.569967 3.793686 3.797566 2.569747 3.801747 4.358774 4.356869 3.794541 1.785866 0.000000 4.125349 2.356361 2.752908 3.665136 1.024195 2.149912 4.035391 4.399805 4.621811 2.517861 3.065320 3.380467 4.581866 4.802398 5.108547 3.327932 3.769666 3.737400 4.635604 5.175839 5.497125 2.360380 2.647071 3.487508 2.934406 3.476846 3.781661 5.675382 4.521411 4.902319 5.856981 6.116538 5.399855 0.000000 2.432288 2.461353 2.944212 3.099180 3.878421 5.048442 7.425645 7.240126 6.533134 6.127936 5.902967 5.013310 8.022429 7.396007 7.204418 1.098665 4.054847 5.363654 8.226250 7.940021 6.805791 6.474897 5.915649 5.496694 6.252703 4.738532 4.533607 9.009379 8.312803 7.249580 8.447293 8.276381 6.902732 4.289542 0.000000 2.438537 2.470645 2.658056 3.833114 3.170071 4.526541 6.671982 6.983593 6.381618 5.219634 5.612650 4.845684 7.442332 6.887204 7.184376 1.098512 4.113631 5.080192 7.296678 7.783312 6.838533 5.401946 4.846555 5.534584 5.778390 4.433282 4.763094 8.480104 7.597229 6.640329 7.990203 8.251301 7.153161 3.193349 1.815024 0.000000 6.227753 3.604640 2.059601 4.066358 4.653361 5.840704 8.182215 7.279930 8.043104 6.875688 5.771023 6.710861 8.122901 8.818624 7.984410 4.405067 1.103292 2.190698 8.956187 7.506103 8.739068 6.608504 7.203400 5.277532 5.430859 7.039434 6.310041 9.173905 7.915609 9.109608 9.801713 9.048960 7.666151 4.602673 4.284171 4.400215 0.000000 5.708602 2.798730 2.126048 2.631310 3.949445 4.833246 7.236552 5.965146 6.732067 6.118465 4.543149 5.514989 7.038452 7.703395 6.519668 4.125491 1.107418 2.194512 8.145894 6.132784 7.367832 6.051493 6.590667 3.820299 4.427663 6.025721 4.954313 8.023179 6.993502 8.112799 8.617725 7.563298 6.065365 4.261269 4.049780 4.523290 1.801017 0.000000 7.647687 4.574535 3.448541 4.784519 4.938573 5.661429 7.574268 6.300398 7.815612 6.538881 5.004745 6.817464 7.089402 8.468905 7.348967 6.033802 2.172540 1.106628 8.302558 6.218371 8.679284 6.056850 7.194716 4.623817 4.331886 7.445064 6.563758 8.047748 6.657413 9.015081 9.299675 8.280591 7.121718 4.820475 6.207799 6.085320 2.517431 2.560287 0.000000 6.476347 3.417596 2.826492 3.758538 3.354420 3.914845 5.791901 4.644583 6.112056 4.772726 3.282652 5.157407 5.378456 6.691271 5.724290 5.106242 2.189444 1.103908 6.544959 4.726203 7.028098 4.350245 5.482643 3.075478 2.602536 5.817568 5.048490 6.380011 5.018361 7.243304 7.532406 6.678715 5.634107 3.301126 5.537276 5.225270 3.111034 2.526228 1.789156 0.000000 6.867863 4.044337 2.723286 4.837828 4.079529 5.034292 6.863210 6.196964 7.469523 5.628328 4.789515 6.353601 6.676929 7.877865 7.301593 5.271027 2.182445 1.104023 7.451538 6.375869 8.394325 5.011561 6.115946 4.728811 4.030653 6.787649 6.328579 7.723120 6.182651 8.265838 8.794563 8.278255 7.291820 3.638001 5.662018 5.047336 2.552040 3.109937 1.790723 1.794700 0.000000 0.4800289 0.2530475 0.1951936 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 63991 LenC2= 11949 LenP2D= 37421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.28D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1513.98403867791 -1513.82362379183 0.160414886087 -1514.28864561315 -0.465021821322 -1514.48170083118 -0.193055218031 -1514.54886669344 -0.067165862266 -1514.55427385456 -0.005407161117 -1514.55524692142 -0.000973066860 -1514.55539531074 -0.000148389321 -1514.55540404109 -0.000008730348 -1514.55530933655 0.000094704541 -1514.55530935692 -0.000000020366 -1514.55531083982 -0.000001482905 -1514.55531189728 -0.000001057458 -1514.55531198790 -0.000000090618 -1514.55531199006 -0.000000002158 -1514.55531199017 -0.000000000117 -1514.55531199013 0.000000000045 -1514.55531199 17 1.509461799528e+03 -7.207278875350e+03 2.362921366612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. -3.57538906e-01 2.58698709e-01 7.54396497e-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 17 15 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020434335 -0.027911713 0.015468973 0.005792010 -0.078934060 0.093382163 0.023366748 0.002060141 0.011987894 -0.023711259 0.042455842 -0.110411539 -0.013128465 -0.000910601 0.000565443 0.009582172 -0.003742714 0.006584466 -0.006297172 -0.000564631 0.007801123 -0.002425618 0.008355382 -0.002864264 -0.005449744 -0.006242371 -0.006167299 0.000634000 0.003512365 -0.002081540 0.000599820 0.003613069 -0.006710883 -0.001624373 0.000475899 -0.003624082 -0.001546608 0.002388628 0.000027544 -0.002532594 -0.001738999 0.000004671 0.000142310 0.000441109 -0.004051977 0.030912614 0.020729114 -0.016727890 0.019194870 0.015067017 0.006259665 -0.009913562 0.005107229 0.004292174 0.001769097 -0.000069639 -0.002033272 0.000372453 -0.002649970 0.001163479 0.000870072 0.001900961 0.001663642 0.001965717 0.002582090 -0.000263999 0.000892307 -0.005039871 -0.000363935 -0.001656943 -0.002738813 0.004190958 -0.006736636 -0.003065830 0.000134922 0.000008609 -0.002217679 0.004281139 0.002267306 0.002693786 0.000583330 -0.003102450 -0.000380209 -0.001176702 0.002155210 0.001924813 0.002331191 0.001297150 -0.002985858 0.001651704 -0.002598530 0.001702024 -0.001098424 -0.003710897 0.000647201 0.000450271 0.002082427 -0.000169201 -0.001254418 0.003517913 0.004560217 -0.006356082 -0.003668447 0.003956032 0.002525822 -0.006635829 0.002706126 -0.001893521 -0.004830512 0.006473054 -0.002252075 0.000116476 -0.000014261 0.000724539 0.002747814 0.007125845 -0.000146745 0.006847349 0.000534469 0.000896218 0.002869529 -0.001635991 0.002507317 0.110411539 0.016978771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1514.58676917584 -1514.58677395002 -0.000004774182 -1514.58677367820 0.000000271819 -1514.58677400851 -0.000000330310 -1514.58677401226 -0.000000003749 -1514.58677401555 -0.000000003291 -1514.58677401578 -0.000000000226 -1514.58677401577 0.000000000012 -1514.58677402 8 1.508513459782e+03 -7.120785481079e+03 2.320390863790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702927 -76.480663 -18.779830 -18.733404 -14.007530 -9.967658 -9.952835 -9.945027 -9.899528 -9.894613 -9.894133 -9.892960 -9.892878 -9.885799 -9.884033 -9.882194 -9.881020 -9.877880 -9.181351 -7.007766 -6.993299 -6.992773 -6.451924 -4.669212 -4.667997 -4.666448 -0.937039 -0.873716 -0.827946 -0.783281 -0.773674 -0.695388 -0.691677 -0.688546 -0.676867 -0.641353 -0.599882 -0.595402 -0.572412 -0.538972 -0.525609 -0.519951 -0.503864 -0.465819 -0.458066 -0.431694 -0.431189 -0.420807 -0.405047 -0.398958 -0.397355 -0.394727 -0.380333 -0.375445 -0.367427 -0.360013 -0.358947 -0.355384 -0.350403 -0.340430 -0.339946 -0.337269 -0.324748 -0.293957 -0.287250 -0.286244 -0.282291 -0.281872 -0.278842 -0.270464 -0.262735 -0.260074 -0.244664 -0.244187 -0.241067 -0.231344 -0.223284 -0.203904 -0.049904 -0.007091 0.016462 0.040285 0.061504 0.076036 0.083169 0.096253 0.101907 0.104437 0.107475 0.110699 0.117027 0.118013 0.120083 0.123791 0.136417 0.141922 0.143093 0.150418 0.158328 0.162463 0.163537 0.167194 0.175103 0.180798 0.188166 0.189728 0.197134 0.197353 0.200833 0.202909 0.205835 0.213098 0.216941 0.227458 0.230853 0.233296 0.237465 0.238257 0.251594 0.256777 0.266217 0.268480 0.274421 0.276986 0.282023 0.284157 0.300645 0.302060 0.307637 0.313993 0.318504 0.332580 0.344168 0.358098 0.365800 0.371596 0.389906 0.402099 0.405342 0.418373 0.418984 0.457807 0.461971 0.465313 0.468865 0.480795 0.500378 0.503532 0.509532 0.510805 0.515745 0.525346 0.526406 0.536914 0.541740 0.562128 0.581514 0.613073 0.630914 0.647859 0.669673 0.680125 0.693176 0.715812 0.724420 0.731622 0.745197 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22402 0.97417 1.01208 1.08707 0.92192 1.79532 1.78920 1.80251 0.22808 0.22889 0.22766 0.82648 0.74512 0.91699 0.81885 0.72171 0.95625 0.74225 1.22731 0.95424 1.02662 1.02504 0.30713 1.82843 1.83067 1.83080 0.16590 0.16525 0.16487 0.54460 0.57294 0.57383 0.29148 0.32994 0.11709 1.13245 0.85939 0.93745 0.94942 1.16430 1.03750 1.18965 0.44191 0.32060 0.49573 1.13271 0.85908 0.96100 1.02526 1.19085 1.16624 0.95780 0.48957 0.49523 0.35794 1.15921 0.83113 0.79413 0.89666 0.92206 1.21942 0.94848 0.22757 0.59177 0.27652 1.17446 0.81398 0.73101 0.48536 0.74274 0.89106 0.88614 -0.09755 -0.07698 -0.02932 1.17434 0.81414 0.72017 0.58925 0.86032 0.85844 0.89010 0.06343 0.01612 0.09893 1.17433 0.81413 0.71972 0.58991 0.84881 0.90249 0.85835 0.02057 0.13795 0.02446 1.17433 0.81413 0.71928 0.59296 0.85167 0.87715 0.88149 0.02716 0.06969 0.08273 1.17430 0.81411 0.72050 0.66783 0.86804 0.92039 0.86940 0.11544 0.25656 0.15783 1.17431 0.81410 0.72108 0.66493 0.88153 0.85847 0.91708 0.11903 0.11298 0.22659 1.17427 0.81411 0.71873 0.67591 0.88033 0.89199 0.89602 0.10932 0.19028 0.18546 1.17430 0.81419 0.72059 0.65106 0.90095 0.87094 0.88282 0.18486 0.11671 0.13406 1.17430 0.81419 0.72073 0.65008 0.89737 0.89393 0.86415 0.18034 0.17993 0.07650 1.17430 0.81420 0.72036 0.65213 0.91472 0.85642 0.88518 0.20975 0.06237 0.16357 1.17438 0.81410 0.71949 0.88053 0.86806 0.78020 0.97864 0.17452 0.11529 0.25807 1.17445 0.81425 0.74841 0.60153 0.92801 0.69509 0.94369 0.15858 0.03205 0.15282 1.17424 0.81438 0.72830 0.67445 0.91264 0.89010 0.91141 0.20357 0.15394 0.19520 0.51877 0.28294 0.51849 0.28509 0.51843 0.28075 0.51432 0.29671 0.51332 0.26236 0.51137 0.24487 0.51461 0.30662 0.51265 0.27093 0.51098 0.23665 0.51481 0.28658 0.51500 0.29520 0.51480 0.28910 0.51487 0.28853 0.51494 0.29207 0.51432 0.28100 0.48852 0.17825 0.50172 0.19041 0.50215 0.20155 0.51565 0.26312 0.51017 0.25130 0.50692 0.27892 0.51078 0.25038 0.50890 0.26678 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 Cl P O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.020167 1.301606 -0.528394 -0.635681 -0.866959 0.479110 -0.085246 -0.090725 -0.090597 -0.564405 -0.490076 -0.536424 -0.450486 -0.451512 -0.452997 -0.763299 -0.248886 -0.658245 0.198290 0.196420 0.200818 0.188972 0.224320 0.243765 0.178765 0.216423 0.252365 0.198607 0.189800 0.196103 0.196594 0.192984 0.204687 0.333230 0.307867 0.296306 0.221228 0.238532 0.214158 0.238837 0.224312 0.00000 -1.45011043e-01 6.81242258e-01 1.22983308e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3686 1.7315 3.1259 3.5924 -115.2631 -124.3993 -128.3182 3.6992 5.0266 -0.3418 7.3971 -1.7391 -5.6580 3.6992 5.0266 -0.3418 -62.5309 96.7042 43.6342 -21.2907 29.3913 8.3204 -46.5944 20.5717 11.2665 -0.8477 -4593.9227 -2302.9108 -830.5175 157.9472 -74.9406 231.9125 -133.5191 -21.2366 -125.4522 -1102.0750 -971.1496 -508.6291 -42.4370 -5.4572 42.6347 0 -1514.586774 5.226E-9 1.221E-5 5.4995559,-1.2929909,-4.206565,2.7502704,3.7371304,-0.2540899 C01 [X(C13H23Cl1N1O2P1)] -0.145011 0.6812423 1.2298331 @ -0.000020053 -0.000030239 -0.000012618 0.000031908 0.000008570 0.000016680 0.000014929 0.000010654 -0.000029804 0.000013168 0.000020167 -0.000033544 -0.000055711 -0.000006680 0.000042211 0.000008685 -0.000011657 -0.000008599 0.000000982 -0.000007086 -0.000001675 -0.000002225 0.000010494 0.000001330 -0.000003280 -0.000003505 -0.000009186 0.000008687 0.000008095 -0.000003361 -0.000000569 0.000004719 -0.000007844 0.000006947 -0.000007977 0.000005112 -0.000000618 -0.000003890 0.000005768 0.000002987 0.000000185 0.000002957 -0.000004119 0.000002149 0.000000222 0.000016173 0.000057484 -0.000008225 -0.000006559 -0.000013579 0.000005640 -0.000022906 0.000003650 -0.000005544 0.000002537 -0.000006668 -0.000002003 -0.000002779 -0.000001273 0.000004610 -0.000001394 0.000003917 0.000002452 0.000004634 -0.000009151 -0.000003826 0.000002475 -0.000009002 0.000001090 0.000000755 -0.000001007 0.000004145 0.000000847 0.000003154 0.000013795 0.000000054 0.000001776 0.000000183 -0.000001099 0.000007309 -0.000001887 -0.000002624 -0.000003474 0.000002487 0.000001787 -0.000003889 0.000003087 0.000002532 -0.000005153 -0.000001188 -0.000004016 -0.000001789 0.000001144 -0.000004588 -0.000000900 0.000003169 0.000000007 0.000003611 0.000003893 0.000025569 -0.000004041 -0.000001322 -0.000002038 -0.000011365 -0.000001346 -0.000003530 -0.000007029 -0.000004959 -0.000004461 0.000006079 0.000002906 -0.000005207 -0.000004607 0.000001179 0.000011148 0.000000748 0.000004856 -0.000011686 0.000004547 0.000002350 0.000002651 -0.000003344 0.000005665 268.57136099999985 AuxInfo=1/0/N:18,17,13,14,15,10,11,12,16,7,8,9,6,1,5,4,3,2/E:(3,4,5)(6,7,8)(10,11,12)/CRV:16.1,18.4/rA:41ClP4OO1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s2;s3;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000296255 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H23ClNO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.57136099999985 0 1 AuxInfo=1/0/N:18,17,13,14,15,10,11,12,16,7,8,9,6,1,5,4,3,2/E:(3,4,5)(6,7,8)(10,11,12)/CRV:16.1,18.4/rA:41ClP4OO1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s2;s3;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10110.inp" -scrdir="/scratch/" chk=000296255-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296255 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 35 31 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000411 0.000113 0.133643 0.025985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.223981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.2943902992 242 548 242 78 78 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 41 41 41 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 0 268.57136099999985 AuxInfo=1/0/N:18,17,13,14,15,10,11,12,16,7,8,9,6,1,5,4,3,2/E:(3,4,5)(6,7,8)(10,11,12)/CRV:16.1,18.4/rA:41ClP4OO1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s2;s3;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127092 0.000000 4.384417 1.762931 0.000000 3.820326 1.598870 2.851197 0.000000 3.607066 1.725232 2.745767 2.813033 0.000000 4.328251 2.874988 4.094909 3.324414 1.492468 0.000000 6.191893 5.396348 6.489892 5.789525 3.831476 2.546158 0.000000 6.634142 4.941623 5.994991 4.713778 3.882309 2.550334 2.537284 0.000000 5.204561 4.802716 6.352511 4.605352 3.873626 2.541989 2.534271 2.535846 0.000000 5.084319 4.123919 5.095513 4.836478 2.446819 1.555069 1.553099 2.977269 2.966818 0.000000 5.616314 3.507837 4.446711 3.478416 2.523820 1.559242 2.972324 1.553310 2.969277 2.536960 0.000000 3.826157 3.313754 4.921350 3.334778 2.516138 1.554879 2.974326 2.979377 1.553368 2.530028 2.537136 0.000000 7.145556 5.751244 6.708134 5.874226 4.332646 2.985162 1.553136 1.553108 2.973444 2.537917 2.533726 3.588940 0.000000 5.847832 5.637685 7.035295 5.791127 4.331175 2.983640 1.553043 2.973787 1.552067 2.532854 3.584110 2.536987 2.536389 0.000000 6.309117 5.199236 6.577001 4.711107 4.371947 2.983645 2.975117 1.553046 1.553218 3.584997 2.532496 2.538747 2.538792 2.536347 0.000000 1.864369 1.886348 2.648917 2.957165 2.958765 4.165266 6.457895 6.509661 5.779656 5.118045 5.184049 4.234175 7.149116 6.497289 6.543517 0.000000 5.701331 2.792291 1.490192 3.216016 3.722572 4.808459 7.148121 6.178217 6.993237 5.896889 4.672283 5.709772 7.048447 7.777777 6.892989 3.986877 0.000000 6.656287 3.621186 2.498131 4.084685 3.899334 4.743790 6.745173 5.719867 7.026707 5.599650 4.306394 5.936428 6.437111 7.626861 6.733937 5.071896 1.532384 0.000000 6.884836 6.271755 7.252369 6.807382 4.622601 3.503359 1.107868 3.502764 3.500506 2.181211 3.972279 3.973538 2.191484 2.191862 3.981452 7.207950 7.957737 7.466165 0.000000 7.559948 5.594910 6.484102 5.194893 4.697308 3.510327 3.502313 1.107939 3.501409 3.979027 2.185450 3.980579 2.190663 3.977981 2.190804 7.289776 6.419102 5.819759 4.351241 0.000000 5.301966 5.381793 7.042392 5.023010 4.684031 3.499089 3.499432 3.500278 1.107537 3.965909 3.968773 2.179705 3.978618 2.189170 2.189490 6.142935 7.719633 7.900660 4.349488 4.349170 0.000000 5.730866 4.382908 4.978987 5.247204 2.677392 2.193796 2.193119 3.368280 3.977818 1.111084 2.782810 3.500043 2.781993 3.501955 4.334042 5.466330 5.674290 5.143602 2.510469 4.186450 5.020953 0.000000 4.567416 4.268707 5.280603 5.172522 2.668660 2.187323 2.199586 3.984898 3.356459 1.107703 3.500934 2.768914 3.508200 2.781794 4.330899 4.849136 6.304045 6.180970 2.520982 5.030110 4.170522 1.792598 0.000000 5.520717 3.174630 4.144195 2.710412 2.776026 2.183633 3.979581 2.203569 3.359470 3.495081 1.106954 2.773130 3.507141 4.330206 2.784688 4.954263 4.181407 4.024789 5.023219 2.532295 4.174572 3.785148 4.339811 0.000000 6.205275 3.794800 4.297755 4.009492 2.740239 2.190264 3.360342 2.199047 3.977874 2.777070 1.109810 3.500595 2.780274 4.330103 3.504735 5.521045 4.366702 3.671229 4.175302 2.525371 5.021515 2.560153 3.783963 1.791972 0.000000 3.092113 3.481245 5.105730 3.791436 2.727113 2.183607 3.364150 3.986101 2.202630 2.767124 3.498380 1.106736 4.334571 2.789024 3.510153 3.893103 6.122573 6.484019 4.178908 5.030805 2.524358 3.778429 2.543850 3.775994 4.342751 0.000000 3.679804 2.972246 4.666744 2.534516 2.782490 2.189554 3.981419 3.369719 2.194988 3.495570 2.780966 1.106673 4.335405 3.503731 2.784576 3.955691 5.334523 5.756053 5.024480 4.188059 2.512844 4.349770 3.776317 2.556840 3.788623 1.787019 0.000000 8.015049 6.776383 7.789907 6.780144 5.397284 3.996266 2.193154 2.196406 3.370379 3.504372 3.503425 4.340610 1.108255 2.784302 2.791218 8.149136 8.091407 7.457722 2.524584 2.527091 4.195373 3.790560 4.360458 4.365230 3.792975 5.062339 5.062830 0.000000 7.641687 5.959126 6.640985 6.229716 4.488032 3.377601 2.196657 2.196019 3.983642 2.789169 2.783032 4.338810 1.109035 3.505777 3.507162 7.425821 6.879686 6.058227 2.522888 2.522340 5.031294 2.571890 3.802410 3.798593 2.568098 5.056109 5.058902 1.784421 0.000000 5.426687 5.773358 7.203158 6.098103 4.489087 3.378329 2.196564 3.985814 2.194999 2.783345 4.337297 2.786632 3.505548 1.108567 3.504983 6.316727 8.122574 8.094285 2.522243 5.032263 2.519026 3.795451 2.572124 5.054189 5.055781 2.579935 3.795943 3.793537 4.360624 0.000000 6.865931 6.677280 8.075800 6.704528 5.395086 3.993581 2.193336 3.364432 2.196004 3.500910 4.331816 3.506093 2.781999 1.108381 2.783998 7.574806 8.740623 8.517557 2.527122 4.186932 2.528649 4.354189 3.793638 5.055775 5.053362 3.802467 4.358633 2.569626 3.793230 1.784677 0.000000 7.266434 6.306312 7.675302 5.782403 5.429964 3.995685 3.372255 2.195657 2.195702 4.337652 3.502198 3.506695 2.791072 2.786006 1.108536 7.614307 7.953553 7.719396 4.198980 2.525640 2.524886 5.061410 5.058831 3.797784 4.360939 4.365257 3.794249 2.584674 3.801604 3.794928 2.573616 0.000000 6.245631 5.008283 6.407425 4.198820 4.548203 3.370632 3.982703 2.194239 2.193946 4.330786 2.777524 2.783143 3.505560 3.503168 1.107766 6.390603 6.599959 6.585850 5.031607 2.522676 2.519759 5.054212 5.048925 2.569967 3.793686 3.797566 2.569748 3.801747 4.358774 4.356869 3.794542 1.785866 0.000000 4.125349 2.356360 2.752908 3.665136 1.024195 2.149913 4.035390 4.399804 4.621812 2.517862 3.065321 3.380467 4.581866 4.802398 5.108548 3.327933 3.769665 3.737400 4.635604 5.175839 5.497125 2.360380 2.647071 3.487508 2.934406 3.476846 3.781662 5.675382 4.521411 4.902319 5.856982 6.116539 5.399856 0.000000 2.432288 2.461353 2.944212 3.099180 3.878421 5.048442 7.425645 7.240126 6.533134 6.127937 5.902968 5.013310 8.022429 7.396007 7.204419 1.098665 4.054847 5.363654 8.226250 7.940021 6.805791 6.474898 5.915649 5.496694 6.252703 4.738532 4.533607 9.009380 8.312803 7.249581 8.447293 8.276382 6.902733 4.289542 0.000000 2.438536 2.470644 2.658056 3.833114 3.170070 4.526541 6.671982 6.983592 6.381618 5.219635 5.612650 4.845684 7.442332 6.887203 7.184376 1.098512 4.113631 5.080192 7.296678 7.783312 6.838532 5.401946 4.846554 5.534584 5.778390 4.433281 4.763093 8.480104 7.597229 6.640330 7.990203 8.251300 7.153161 3.193349 1.815024 0.000000 6.227753 3.604640 2.059601 4.066358 4.653361 5.840705 8.182214 7.279930 8.043105 6.875689 5.771024 6.710862 8.122901 8.818624 7.984410 4.405066 1.103293 2.190698 8.956187 7.506104 8.739068 6.608505 7.203400 5.277532 5.430860 7.039434 6.310041 9.173906 7.915610 9.109609 9.801713 9.048960 7.666151 4.602674 4.284171 4.400215 0.000000 5.708602 2.798730 2.126048 2.631311 3.949445 4.833246 7.236551 5.965146 6.732068 6.118465 4.543149 5.514989 7.038452 7.703395 6.519668 4.125491 1.107418 2.194512 8.145894 6.132784 7.367831 6.051493 6.590668 3.820299 4.427663 6.025721 4.954313 8.023179 6.993501 8.112799 8.617726 7.563298 6.065365 4.261269 4.049781 4.523290 1.801017 0.000000 7.647687 4.574535 3.448541 4.784520 4.938573 5.661429 7.574268 6.300398 7.815612 6.538882 5.004746 6.817464 7.089402 8.468905 7.348968 6.033801 2.172540 1.106629 8.302559 6.218372 8.679284 6.056850 7.194716 4.623817 4.331887 7.445064 6.563758 8.047749 6.657413 9.015081 9.299676 8.280591 7.121718 4.820476 6.207799 6.085319 2.517431 2.560287 0.000000 6.476347 3.417596 2.826491 3.758539 3.354421 3.914845 5.791901 4.644583 6.112057 4.772727 3.282653 5.157408 5.378456 6.691272 5.724291 5.106242 2.189443 1.103908 6.544959 4.726204 7.028098 4.350245 5.482643 3.075478 2.602537 5.817568 5.048491 6.380012 5.018361 7.243304 7.532407 6.678716 5.634108 3.301127 5.537276 5.225270 3.111035 2.526228 1.789156 0.000000 6.867863 4.044337 2.723286 4.837829 4.079529 5.034293 6.863210 6.196964 7.469523 5.628329 4.789515 6.353601 6.676929 7.877865 7.301594 5.271027 2.182445 1.104023 7.451538 6.375870 8.394324 5.011561 6.115946 4.728811 4.030653 6.787650 6.328579 7.723121 6.182651 8.265838 8.794564 8.278255 7.291821 3.638001 5.662018 5.047335 2.552040 3.109937 1.790723 1.794700 0.000000 C13H23ClNO2P 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 0 268.57136099999985 AuxInfo=1/0/N:18,17,13,14,15,10,11,12,16,7,8,9,6,1,5,4,3,2/E:(3,4,5)(6,7,8)(10,11,12)/CRV:16.1,18.4/rA:41ClP4OO1NCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;;;s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s2;s3;s17;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800289 0.2530475 0.1951936 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= 13203 NPrTT= 63991 LenC2= 11949 LenP2D= 37421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.28D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1514.00536138024 -1513.59519922910 0.410162151136 -1514.11870398791 -0.523504758811 -1513.23811718681 0.880586801101 -1514.55968052019 -1.321563333378 -1514.58003852306 -0.020358002871 -1514.58608853846 -0.006050015402 -1514.58648007490 -0.000391536441 -1514.58652839737 -0.000048322464 -1514.58654453294 -0.000016135576 -1514.58666211528 -0.000117582330 -1514.58666113430 0.000000980973 -1514.58666290175 -0.000001767449 -1514.58666491069 -0.000002008939 -1514.58666516030 -0.000000249612 -1514.58666516321 -0.000000002904 -1514.58666516348 -0.000000000269 -1514.58666516349 -0.000000000019 -1514.58666516351 -0.000000000016 -1514.58666516 19 1.508513731000e+03 -7.120786003305e+03 2.320391216843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 830000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.83D+02 3.39D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 4.86D+01 1.53D+00. 123 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.25D-01 5.19D-02. 123 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.78D-05 8.40D-04. 66 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.74D-09 7.49D-06. 6 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.26D-13 5.61D-08. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 4.33D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 567 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.352 -9.058 181.172 -1.583 0.274 146.741 292.034 -19.318 292.868 -9.011 0.047 285.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5310.300S 2018-04-17T19:28:30.000+02:00 -100.70293 -76.48065 -18.77981 -18.73339 -14.00752 -9.96764 -9.95285 -9.94502 -9.89953 -9.89462 -9.89413 -9.89298 -9.89288 -9.88580 -9.88403 -9.88219 -9.88102 -9.87787 -9.18135 -7.00777 -6.99330 -6.99278 -6.45191 -4.66920 -4.66798 -4.66644 -0.93704 -0.87371 -0.82794 -0.78327 -0.77367 -0.69539 -0.69167 -0.68854 -0.67687 -0.64135 -0.59988 -0.59540 -0.57242 -0.53897 -0.52561 -0.51995 -0.50386 -0.46582 -0.45807 -0.43169 -0.43118 -0.42080 -0.40505 -0.39895 -0.39736 -0.39473 -0.38033 -0.37544 -0.36743 -0.36001 -0.35895 -0.35538 -0.35040 -0.34043 -0.33994 -0.33727 -0.32476 -0.29395 -0.28725 -0.28624 -0.28229 -0.28187 -0.27884 -0.27045 -0.26273 -0.26007 -0.24466 -0.24418 -0.24106 -0.23134 -0.22327 -0.20390 -0.04989 -0.00708 0.01649 0.04033 0.06155 0.07603 0.08316 0.09625 0.10192 0.10443 0.10747 0.11071 0.11702 0.11801 0.12008 0.12379 0.13641 0.14191 0.14309 0.15042 0.15834 0.16246 0.16354 0.16720 0.17510 0.18080 0.18816 0.18973 0.19713 0.19735 0.20083 0.20290 0.20583 0.21310 0.21694 0.22747 0.23085 0.23330 0.23747 0.23827 0.25158 0.25678 0.26621 0.26850 0.27441 0.27696 0.28202 0.28416 0.30065 0.30205 0.30764 0.31399 0.31850 0.33257 0.34415 0.35809 0.36580 0.37160 0.38990 0.40208 0.40534 0.41837 0.41898 0.45780 0.46197 0.46531 0.46886 0.48079 0.50040 0.50355 0.50952 0.51080 0.51576 0.52535 0.52643 0.53689 0.54174 0.56213 0.58153 0.61315 0.63101 0.64793 0.66968 0.68013 0.69317 0.71582 0.72442 0.73164 0.74522 0.75178 0.78258 0.78842 0.80319 0.80679 0.82812 0.83417 0.84953 0.85857 0.87262 0.89821 0.91258 0.93426 0.94766 0.96434 0.96707 0.98249 1.00574 1.03049 1.04426 1.05185 1.05870 1.06848 1.07183 1.08687 1.09792 1.11788 1.12146 1.13038 1.15081 1.15712 1.17191 1.19030 1.20144 1.21548 1.23832 1.24702 1.25327 1.27220 1.28999 1.32762 1.38323 1.38717 1.43557 1.48437 1.50599 1.50935 1.54105 1.66311 4.71981 4.77505 4.79301 5.89139 5.90415 5.92641 6.31296 8.65424 22.45572 22.48159 22.52061 22.59739 22.60372 22.60504 22.62149 22.67426 22.68359 22.68545 22.69142 22.70966 22.71447 31.53428 41.47362 41.51904 166.68320 217.52460 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 Cl P O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.020092 1.302880 -0.528604 -0.635957 -0.867384 0.479354 -0.085427 -0.091043 -0.090594 -0.564570 -0.489881 -0.536841 -0.450316 -0.451455 -0.452774 -0.763526 -0.249107 -0.658116 0.198317 0.196466 0.200803 0.188982 0.224334 0.243658 0.178709 0.216510 0.252425 0.198568 0.189795 0.196125 0.196630 0.192954 0.204699 0.333244 0.307875 0.296317 0.221266 0.238530 0.214169 0.238767 0.224309 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 Cl P O O N C C C C C C C C C C C C C -0.020092 1.302880 -0.528604 -0.635957 -0.534139 0.479354 0.112890 0.105422 0.110209 -0.151255 -0.067513 -0.067906 -0.061953 -0.058700 -0.055121 -0.159334 0.210689 0.019129 0.00000 -1.74072622e-01 -8.70788408e-01 -1.10002994e+00 1.96351747e+02 -9.05810351e+00 1.81172016e+02 -1.58270318e+00 2.73882732e-01 1.46740710e+02 -11.4783 -7.9591 -0.0021 -0.0013 -0.0006 2.2538 28.2114 34.2326 36.1504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6998 32.4223 35.6369 48.3703 66.5347 82.3489 109.5063 153.0500 162.4128 202.9329 209.5371 225.5714 249.7423 255.5668 301.1779 322.5331 350.1291 361.2779 390.7797 394.3494 397.1678 402.3027 431.5074 433.7230 447.1303 449.9840 576.9819 618.1808 632.4578 638.7205 640.0593 697.9972 719.9807 764.2688 801.4967 805.0813 808.6560 813.9835 842.1632 863.7220 873.8450 876.2517 884.8236 937.4253 944.9978 949.8614 975.2874 977.9521 986.2281 1017.1795 1025.7844 1045.9706 1047.2877 1050.7380 1087.8124 1092.6535 1101.9268 1104.0554 1108.1011 1111.1523 1119.0826 1126.8297 1145.7921 1183.6784 1188.6833 1222.4141 1252.9557 1265.7303 1274.8181 1284.5585 1286.0262 1290.8271 1296.4872 1309.5079 1315.0058 1323.5325 1338.0246 1341.7242 1351.7322 1353.6128 1356.3171 1361.5935 1385.1249 1388.0970 1396.2989 1453.2981 1455.1965 1458.4525 1465.1599 1466.2642 1469.6641 1472.9363 1483.1944 1488.9889 2950.5748 2961.4076 2963.2104 2966.4170 2969.2928 2984.0215 2985.3755 2994.5245 2997.8051 2998.2431 3009.2659 3018.9145 3023.7150 3025.6266 3032.5872 3036.4405 3051.2756 3068.7404 3073.0917 3080.8726 3102.4121 3169.7749 3520.4320 3.4291 4.5591 3.9427 3.2514 3.7000 4.8380 5.5310 4.3333 2.1649 3.8154 4.0076 1.7857 3.5854 2.0640 2.0189 2.3963 1.8841 2.8839 3.9656 4.3935 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