Gaussian 09 GINC-KIMIK2076 CBGUSER 000038043 EM64L-G09RevD.01 6-May-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 391.6960999999997 0 1 AuxInfo=1/0/N:21,15,28,12,13,16,17,14,19,20,9,29,18,11,26,22,25,8,10,27,23,24,7,1,6,3,4,5,2/E:(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:58ClOO1OOO1CCCC3C3CCC3CCCC3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s3s7s9;s8;s7;s7;s11;s11;s14;s16;s17;s18;s19;s18;s20;s4s22;s5s22;s23;s25;s1s24s26;s26;s6s25;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s21;s28;s28;s28;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7771.inp" -scrdir="/scratch/" chk=000038043.chk nprocshared=4 mem=3GB #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 000038043 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 35 16 16 16 16 16 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0.0000000 0.0000000 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 25 25 26 26 28 28 28 29 27 7 8 10 23 57 24 58 29 10 12 13 9 11 30 10 31 32 14 15 33 34 35 36 37 38 16 39 40 41 42 17 43 44 18 45 46 19 21 20 47 22 48 49 50 51 52 23 24 25 27 26 29 27 28 53 54 55 56 1.7321 1.4406 1.4364 1.2241 1.3649 0.9696 1.3652 0.9727 1.2314 1.5107 1.5192 1.5217 1.5184 1.4891 1.0983 1.4925 1.0941 1.0922 1.3464 1.502 1.0955 1.0963 1.0949 1.0951 1.0957 1.0896 1.5038 1.0898 1.095 1.0919 1.0954 1.5345 1.0973 1.0929 1.5144 1.0985 1.0973 1.3476 1.5074 1.5031 1.0897 1.5082 1.0932 1.0975 1.096 1.0949 1.0893 1.3886 1.3885 1.3948 1.3948 1.3949 1.4595 1.395 1.4982 1.0949 1.0941 1.0938 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 23 24 2 2 2 10 10 12 2 2 2 9 9 11 8 8 8 10 10 31 3 3 7 8 8 14 7 7 7 33 33 34 7 7 7 36 36 37 11 11 16 11 11 11 40 40 41 14 14 14 17 17 43 16 16 16 18 18 45 17 17 19 18 18 20 19 19 19 22 22 48 18 18 18 50 50 51 20 20 23 4 4 22 5 5 22 23 23 26 25 25 27 1 1 24 26 26 26 53 53 54 6 6 25 2 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 8 57 58 10 12 13 12 13 13 9 11 30 11 30 30 10 31 32 31 32 32 7 9 9 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 40 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 19 21 21 20 47 47 22 48 49 48 49 49 50 51 52 51 52 52 23 24 24 22 25 25 22 27 27 26 29 29 27 28 28 24 26 26 53 54 55 54 55 55 25 56 56 108.8196 110.6499 108.3753 101.8537 108.6361 110.0835 111.7626 111.387 112.5588 105.4909 109.4276 107.2083 113.0326 110.4573 110.9171 99.6482 113.3975 112.2587 108.3334 111.969 110.7306 124.6429 123.957 111.3764 120.3 114.3102 125.3863 110.8577 110.9003 111.6163 106.6568 108.6988 107.9298 111.3881 111.4831 110.7743 107.6841 108.6554 106.6708 128.1609 117.6689 114.1609 110.6631 113.2685 110.8353 107.0838 108.5441 106.2103 112.5761 107.5559 112.6363 108.3413 109.4353 105.978 113.7983 109.2503 109.4106 109.3081 109.287 105.4511 124.7887 115.2088 119.9784 127.8628 116.9626 115.1608 112.3089 113.6826 108.4688 109.2347 110.8005 101.865 109.7379 109.8105 115.4316 107.73 105.4507 108.3541 119.5078 119.5876 120.9046 120.2743 120.1732 119.5525 119.8372 120.6092 119.5537 119.9935 119.6192 120.3873 120.0016 119.3956 120.6029 119.6272 120.3786 119.9942 109.9001 112.6371 113.081 108.54 108.6095 103.8006 122.8788 119.4171 117.703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 57 57 58 58 2 2 12 12 13 13 2 2 2 10 10 10 13 13 13 2 2 2 10 10 10 12 12 12 2 2 2 11 11 11 30 30 30 2 2 9 9 30 30 8 8 31 31 32 32 8 8 15 15 8 8 8 14 14 14 11 11 11 39 39 39 14 14 14 43 43 43 44 44 44 16 16 45 45 46 46 17 17 21 21 17 17 17 19 19 19 18 18 18 47 47 47 19 19 48 48 49 49 20 20 24 24 20 20 23 23 4 4 22 22 5 5 22 22 23 23 29 29 23 23 26 26 25 25 28 28 25 25 25 27 27 27 2 2 2 2 2 2 4 4 5 5 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 7 7 7 8 8 8 23 23 24 24 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 28 28 10 12 13 9 11 30 22 25 22 27 3 9 3 9 3 9 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 10 31 32 10 31 32 10 31 32 14 15 14 15 14 15 3 7 3 7 3 7 16 39 16 39 40 41 42 40 41 42 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 19 21 19 21 19 21 20 47 20 47 50 51 52 50 51 52 22 48 49 22 48 49 23 24 23 24 23 24 4 25 4 25 5 27 5 27 26 29 26 29 1 26 1 26 27 28 27 28 6 56 6 56 1 24 1 24 53 54 55 53 54 55 -24.9619 -143.0343 93.2982 37.4647 159.3532 -80.2791 -28.0867 151.9084 179.4586 -0.5387 -174.698 3.5876 -58.8893 119.3963 67.9782 -113.7362 -60.6383 57.6456 178.0288 -172.2335 -53.9495 66.4336 61.5369 179.8208 -59.796 -179.2803 -58.9664 59.6555 -67.0657 53.2482 171.8701 59.3659 179.6798 -61.6983 -31.823 83.0875 -150.4827 -151.3533 -36.4427 89.987 83.7114 -161.378 -34.9483 148.2383 -31.1149 -94.5234 86.1234 30.1622 -149.191 -164.5986 17.1018 76.6717 -101.6278 -45.7244 135.976 179.7798 0.9577 -0.9432 -179.7653 70.5419 -169.1973 -49.9361 -108.7731 11.4877 130.7489 120.9704 -119.7561 -3.3493 -60.173 59.1005 175.5073 -65.5928 56.8726 171.8495 175.5919 -61.9427 53.0342 60.4729 -177.0617 -62.0848 94.6865 -87.1062 -27.7471 150.4602 -142.688 35.5193 178.1405 -0.4287 0.0129 -178.5563 42.4716 -75.7668 161.4199 -139.2281 102.5335 -20.2797 119.0627 -5.6043 -118.136 -62.3463 172.9867 60.455 89.9948 -90.0045 -142.92 37.0807 -31.4823 148.5184 -0.0037 -179.9987 179.9956 0.0006 -0.0019 179.9954 179.9988 -0.0039 -179.9921 0.0108 0.003 -179.9941 -0.0084 -179.9991 179.9944 0.0037 -0.0031 179.9972 179.9939 -0.0057 -30.0388 149.5825 149.9641 -30.4146 -179.9908 -0.0002 0.0088 179.9995 90.3921 -148.4536 -31.1533 -89.6076 31.5467 148.847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 348 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 58 58 58 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= 27966 NPrTT= 140351 LenC2= 24308 LenP2D= 73226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.29D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00230 0.00282 0.00476 0.00503 0.00535 0.00617 0.00718 0.00794 0.00848 0.00947 0.01021 0.01338 0.01354 0.01372 0.01498 0.01585 0.01650 0.01667 0.01800 0.01880 0.01953 0.02100 0.02193 0.02233 0.02325 0.02370 0.02817 0.03346 0.03781 0.03924 0.04139 0.04570 0.04827 0.05079 0.05095 0.05355 0.05622 0.05694 0.05782 0.05818 0.05833 0.05998 0.06522 0.06750 0.06960 0.06971 0.07106 0.07152 0.07187 0.07289 0.07392 0.07411 0.07998 0.08638 0.08653 0.09028 0.09152 0.09519 0.09997 0.10038 0.10623 0.13121 0.13527 0.14350 0.14884 0.15415 0.15485 0.15787 0.15930 0.15970 0.15993 0.15999 0.16006 0.16008 0.16018 0.16023 0.16040 0.16062 0.16066 0.16089 0.16142 0.16165 0.16203 0.16461 0.17076 0.18495 0.19134 0.20063 0.21503 0.22491 0.22662 0.23268 0.24000 0.24525 0.24702 0.24949 0.25007 0.25097 0.25377 0.26007 0.26276 0.27320 0.28200 0.28679 0.29024 0.29334 0.30320 0.30353 0.30588 0.31346 0.31522 0.31688 0.32048 0.32215 0.32279 0.32733 0.33003 0.33379 0.33682 0.33808 0.33877 0.33948 0.33991 0.34033 0.34068 0.34124 0.34152 0.34180 0.34190 0.34229 0.34246 0.34255 0.34293 0.34300 0.34329 0.34423 0.34483 0.34502 0.34572 0.34655 0.34676 0.34781 0.34881 0.34903 0.35272 0.35931 0.37418 0.37926 0.39288 0.40889 0.43230 0.43749 0.47264 0.47718 0.48312 0.49632 0.51410 0.52514 0.53551 0.54434 0.56406 0.59480 0.87373 0.90068 0.93562 1.45809 6.79801 RFO step: Lambda=-1.57237431D-06. 1 2 3 0.00224389 0.00000326 0.00000000 0.00000154 0.00000019 0.00000019 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 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 3.47612 2.82872 2.86661 2.36375 2.63359 1.87493 2.60367 1.93392 2.38595 2.92271 2.89960 2.92415 2.92491 2.86935 2.09443 2.88618 2.09035 2.08368 2.58169 2.86369 2.08304 2.08537 2.08596 2.08650 2.08851 2.08248 2.86099 2.08369 2.08959 2.08256 2.09017 2.96902 2.09468 2.08912 2.87702 2.09080 2.09571 2.57281 2.86903 2.89064 2.07735 2.87027 2.08836 2.10334 2.09369 2.09414 2.08328 2.67937 2.68297 2.70795 2.69400 2.72212 2.79952 2.66007 2.87745 2.08678 2.07722 2.08790 2.10859 1.91092 1.92256 2.08531 1.80618 1.89738 1.92990 1.95217 1.89284 1.97792 1.80771 1.94196 1.87725 1.99037 1.92161 1.91934 1.84480 1.94521 1.97522 1.89109 1.93850 1.86845 2.17026 2.20914 1.90375 2.06128 2.03667 2.18408 1.93143 1.93113 1.90634 1.89441 1.90481 1.89518 1.91358 1.94605 1.91591 1.88824 1.90837 1.89108 2.22881 2.05096 2.00337 1.90978 1.95685 1.95855 1.88462 1.86502 1.88535 1.98353 1.89602 1.93811 1.87908 1.90256 1.85952 1.95592 1.89691 1.88110 1.92578 1.92966 1.87184 2.09656 2.02910 2.15613 2.20247 2.06471 2.01333 1.95522 1.90550 1.94707 1.88307 1.93464 1.83298 1.94483 1.92865 1.96856 1.85670 1.87958 1.88070 2.12879 2.07886 2.07390 2.09646 2.05215 2.13439 2.03761 2.17254 2.07162 2.07175 2.13825 2.07318 2.05922 2.11352 2.11043 2.03010 2.09924 2.15339 1.94520 1.93493 1.94694 1.87832 1.87754 1.87774 2.22464 2.07302 1.98552 -0.44306 -2.52061 1.58076 0.53696 2.68257 -1.49748 -0.04789 3.07352 2.45173 -0.74806 -2.97683 0.17371 -0.93746 2.21308 1.25642 -1.87622 -1.19028 0.91022 2.99553 3.10937 -1.07331 1.01200 0.96305 3.06354 -1.13433 -3.08017 -0.98947 1.10632 -1.11107 0.97963 3.07542 1.06766 -3.12483 -1.02904 -0.40077 1.65009 -2.52601 -2.51405 -0.46319 1.64389 1.60219 -2.63014 -0.52306 2.35743 -0.83299 -1.88888 1.20388 0.27928 -2.91114 -2.98751 0.14488 1.20878 -1.94201 -0.83878 2.29361 3.01505 -0.11558 -0.07319 3.07937 1.39491 -2.79775 -0.67217 -1.79936 0.29117 2.41675 1.80058 -2.39142 -0.35194 -1.35172 0.73947 2.77894 -1.22193 0.91102 2.93426 2.96048 -1.18975 0.83349 0.94989 3.08284 -1.17710 1.72942 -1.35742 -0.38699 2.80936 -2.45480 0.74155 -2.99257 0.06651 0.09011 -3.13400 0.90049 -1.15987 3.01701 -2.18427 2.03855 -0.06776 2.97226 0.88756 -1.13046 -0.08894 -2.17363 2.09153 1.60201 -1.47727 -2.58336 0.62055 -0.58531 2.61860 -0.02024 -3.14067 3.05921 -0.06122 -0.04315 -3.13006 -3.12440 0.07187 -3.10517 0.03327 0.01578 -3.12897 -0.01401 -3.12312 3.06834 -0.04077 0.01727 -3.11822 -3.12128 0.02641 0.02753 -3.11393 -3.11722 0.02450 -3.11249 -0.00461 0.02302 3.13090 1.01722 3.10908 -1.08181 -2.11810 -0.02623 2.06606 0.00006 -0.00017 -0.00011 0.00002 -0.00007 -0.00002 0.00020 -0.00019 -0.00006 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00008 0.00000 0.00000 -0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00010 0.00000 -0.00002 0.00003 0.00002 -0.00004 -0.00001 0.00003 -0.00010 0.00000 0.00001 -0.00008 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00005 -0.00007 -0.00001 -0.00011 0.00007 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 0.00000 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00006 -0.00005 0.00003 -0.00018 0.00003 0.00019 -0.00004 -0.00003 -0.00008 0.00005 0.00000 0.00000 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00011 0.00003 0.00008 0.00004 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00069 0.00027 0.00016 0.00020 0.00018 -0.00009 -0.00045 0.00002 0.00022 0.00008 0.00020 -0.00005 -0.00032 0.00025 0.00007 0.00022 -0.00012 -0.00010 -0.00033 0.00002 0.00016 0.00002 0.00019 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00017 -0.00016 -0.00002 0.00006 0.00000 -0.00006 -0.00012 -0.00001 0.00013 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00007 0.00015 -0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00007 0.00002 0.00017 0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00005 0.00002 -0.00001 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0.00012 0.00063 0.00061 -0.00007 -0.00009 0.00013 -0.00065 0.00081 0.00004 0.00002 -0.00035 0.00004 -0.00033 -0.00056 -0.00075 0.00027 0.00009 0.00008 0.00008 0.00043 0.00043 0.00039 0.00017 0.00003 -0.00019 -0.00034 -0.00015 -0.00034 -0.00015 0.00032 0.00045 0.00040 0.00032 0.00045 0.00040 0.00009 -0.00027 -0.00033 0.00005 -0.00005 -0.00003 0.00048 -0.00022 -0.00009 -0.00016 0.00001 0.00001 0.00001 0.00033 0.00010 0.00015 -0.00001 0.00002 -0.00001 -0.00012 0.00004 0.00006 -0.00003 -0.00003 0.00008 0.00011 -0.00017 -0.00001 -0.00008 0.00008 0.00009 0.00013 0.00002 0.00014 -0.00022 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00008 0.00000 0.00002 0.00004 0.00013 -0.00006 0.00002 0.00014 -0.00025 -0.00002 0.00000 -0.00002 0.00008 -0.00004 -0.00002 -0.00006 0.00003 0.00011 0.00005 0.00007 0.00023 -0.00065 0.00006 0.00006 0.00001 0.00001 0.00016 -0.00027 0.00009 -0.00011 0.00007 0.00045 -0.00021 -0.00028 -0.00023 0.00017 -0.00002 0.00015 -0.00017 0.00010 0.00013 -0.00015 0.00001 -0.00031 -0.00008 0.00039 -0.00004 0.00020 0.00006 -0.00010 -0.00005 -0.00008 0.00023 0.00013 -0.00005 0.00001 -0.00002 -0.00031 -0.00013 -0.00020 0.00034 0.00042 -0.00001 -0.00040 0.00007 0.00016 -0.00022 0.00055 0.00009 -0.00001 -0.00061 -0.00002 -0.00006 0.00076 0.00004 -0.00083 0.00005 -0.00003 -0.00004 0.00008 0.00028 -0.00035 0.00026 -0.00009 -0.00014 -0.00013 -0.00032 0.00031 0.00020 0.00012 -0.00020 -0.00011 0.00009 -0.00007 -0.00006 -0.00012 0.00027 -0.00008 0.00006 -0.00005 0.00027 -0.00016 -0.00011 -0.00014 0.00000 0.00019 0.00008 -0.00012 0.00004 0.00001 -0.00008 0.00007 -0.00003 0.00017 -0.00014 0.00006 0.00001 0.00004 0.00016 -0.00005 -0.00022 -0.00015 0.00026 -0.00011 0.00025 0.00018 0.00048 0.00004 0.00057 0.00021 -0.00150 -0.00137 0.00030 0.00136 -0.00045 -0.00045 -0.00034 -0.00034 -0.00056 -0.00056 0.00069 0.00067 0.00073 0.00057 0.00056 0.00062 0.00056 0.00054 0.00060 -0.00020 0.00005 -0.00028 -0.00003 0.00022 -0.00012 -0.00009 0.00016 -0.00017 -0.00026 -0.00013 0.00011 -0.00043 -0.00030 -0.00006 -0.00023 -0.00010 0.00014 0.00048 0.00047 0.00082 0.00080 0.00065 0.00064 0.00043 0.00043 0.00027 0.00028 0.00016 0.00016 0.00218 0.00082 0.00221 0.00085 -0.00368 -0.00332 -0.00390 -0.00372 -0.00336 -0.00394 -0.00189 -0.00225 -0.00227 -0.00056 -0.00092 -0.00094 -0.00009 0.00050 0.00003 -0.00012 0.00046 0.00000 0.00028 0.00087 0.00041 0.00012 -0.00002 -0.00048 -0.00062 -0.00045 -0.00058 -0.00097 -0.00057 -0.00080 -0.00040 -0.00144 -0.00135 -0.00172 -0.00159 -0.00151 -0.00188 -0.00022 -0.00018 0.00008 -0.00062 -0.00057 -0.00032 -0.00032 0.00093 -0.00067 0.00059 -0.00072 0.00053 0.00121 0.00108 -0.00003 -0.00016 0.00014 -0.00086 0.00136 0.00036 -0.00032 -0.00086 -0.00019 -0.00073 -0.00140 -0.00127 -0.00032 -0.00019 0.00035 0.00059 0.00087 0.00111 0.00145 0.00175 0.00091 0.00121 -0.00003 -0.00017 -0.00028 -0.00041 -0.00204 -0.00180 -0.00204 -0.00179 -0.00154 -0.00179 3.47622 2.82845 2.86628 2.36380 2.63354 1.87490 2.60416 1.93370 2.38586 2.92255 2.89961 2.92417 2.92492 2.86968 2.09452 2.88633 2.09034 2.08370 2.58167 2.86357 2.08308 2.08543 2.08594 2.08647 2.08859 2.08259 2.86082 2.08368 2.08952 2.08264 2.09026 2.96915 2.09470 2.08926 2.87680 2.09079 2.09574 2.57280 2.86904 2.89066 2.07743 2.87027 2.08838 2.10338 2.09383 2.09408 2.08330 2.67951 2.68272 2.70792 2.69400 2.72210 2.79960 2.66002 2.87743 2.08673 2.07725 2.08801 2.10865 1.91099 1.92280 2.08465 1.80624 1.89744 1.92991 1.95218 1.89301 1.97765 1.80780 1.94185 1.87732 1.99082 1.92139 1.91907 1.84458 1.94538 1.97520 1.89124 1.93833 1.86855 2.17039 2.20899 1.90376 2.06097 2.03659 2.18448 1.93139 1.93133 1.90639 1.89431 1.90476 1.89511 1.91382 1.94618 1.91586 1.88825 1.90835 1.89078 2.22868 2.05076 2.00371 1.91020 1.95684 1.95815 1.88469 1.86518 1.88513 1.98408 1.89611 1.93811 1.87847 1.90253 1.85946 1.95668 1.89696 1.88027 1.92583 1.92963 1.87180 2.09664 2.02938 2.15578 2.20272 2.06462 2.01319 1.95509 1.90517 1.94738 1.88327 1.93476 1.83278 1.94472 1.92874 1.96849 1.85664 1.87946 1.88097 2.12871 2.07892 2.07385 2.09674 2.05199 2.13428 2.03747 2.17254 2.07181 2.07183 2.13812 2.07323 2.05923 2.11344 2.11049 2.03007 2.09940 2.15325 1.94525 1.93494 1.94698 1.87848 1.87749 1.87752 2.22449 2.07328 1.98541 -0.44281 -2.52043 1.58124 0.53700 2.68314 -1.49727 -0.04939 3.07215 2.45202 -0.74669 -2.97728 0.17326 -0.93780 2.21274 1.25586 -1.87679 -1.18960 0.91089 2.99626 3.10995 -1.07276 1.01262 0.96360 3.06408 -1.13373 -3.08037 -0.98942 1.10603 -1.11110 0.97985 3.07530 1.06757 -3.12467 -1.02921 -0.40103 1.64997 -2.52590 -2.51448 -0.46349 1.64383 1.60196 -2.63023 -0.52291 2.35792 -0.83252 -1.88806 1.20469 0.27993 -2.91050 -2.98708 0.14531 1.20905 -1.94174 -0.83862 2.29377 3.01723 -0.11476 -0.07098 3.08022 1.39123 -2.80106 -0.67607 -1.80308 0.28781 2.41280 1.79869 -2.39366 -0.35421 -1.35228 0.73855 2.77800 -1.22202 0.91152 2.93429 2.96036 -1.18929 0.83349 0.95017 3.08371 -1.17670 1.72954 -1.35743 -0.38747 2.80874 -2.45524 0.74097 -2.99354 0.06594 0.08931 -3.13440 0.89906 -1.16122 3.01529 -2.18587 2.03704 -0.06963 2.97204 0.88738 -1.13038 -0.08955 -2.17421 2.09121 1.60169 -1.47634 -2.58403 0.62113 -0.58603 2.61912 -0.01903 -3.13959 3.05918 -0.06139 -0.04300 -3.13091 -3.12305 0.07223 -3.10549 0.03241 0.01559 -3.12970 -0.01541 -3.12439 3.06802 -0.04096 0.01762 -3.11763 -3.12042 0.02752 0.02898 -3.11218 -3.11631 0.02571 -3.11252 -0.00478 0.02274 3.13048 1.01517 3.10728 -1.08385 -2.11989 -0.02778 2.06427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000688 0.000093 0.009523 0.002244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.394501e-06 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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 25 25 26 26 28 28 28 29 27 7 8 10 23 57 24 58 29 10 12 13 9 11 30 10 31 32 14 15 33 34 35 36 37 38 16 39 40 41 42 17 43 44 18 45 46 19 21 20 47 22 48 49 50 51 52 23 24 25 27 26 29 27 28 53 54 55 56 1.8395 1.4969 1.5169 1.2508 1.3936 0.9922 1.3778 1.0234 1.2626 1.5466 1.5344 1.5474 1.5478 1.5184 1.1083 1.5273 1.1062 1.1026 1.3662 1.5154 1.1023 1.1035 1.1038 1.1041 1.1052 1.102 1.514 1.1026 1.1058 1.102 1.1061 1.5711 1.1085 1.1055 1.5225 1.1064 1.109 1.3615 1.5182 1.5297 1.0993 1.5189 1.1051 1.113 1.1079 1.1082 1.1024 1.4179 1.4198 1.433 1.4256 1.4405 1.4814 1.4076 1.5227 1.1043 1.0992 1.1049 1.1158 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 23 24 2 2 2 10 10 12 2 2 2 9 9 11 8 8 8 10 10 31 3 3 7 8 8 14 7 7 7 33 33 34 7 7 7 36 36 37 11 11 16 11 11 11 40 40 41 14 14 14 17 17 43 16 16 16 18 18 45 17 17 19 18 18 20 19 19 19 22 22 48 18 18 18 50 50 51 20 20 23 4 4 22 5 5 22 23 23 26 25 25 27 1 1 24 26 26 26 53 53 54 6 6 25 2 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 8 57 58 10 12 13 12 13 13 9 11 30 11 30 30 10 31 32 31 32 32 7 9 9 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 40 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 19 21 21 20 47 47 22 48 49 48 49 49 50 51 52 51 52 52 23 24 24 22 25 25 22 27 27 26 29 29 27 28 28 24 26 26 53 54 55 54 55 55 25 56 56 109.4878 110.1547 119.4793 103.4864 108.7121 110.5753 111.8509 108.452 113.3264 103.5743 111.2663 107.5585 114.04 110.0999 109.9703 105.6994 111.4522 113.172 108.3513 111.0678 107.0541 124.3466 126.5744 109.0768 118.1028 116.6925 125.1388 110.6628 110.6455 109.225 108.5418 109.1374 108.5861 109.6403 111.5006 109.7736 108.1884 109.3418 108.3512 127.7014 117.5113 114.7846 109.4223 112.1193 112.2168 107.9811 106.8576 108.0224 113.6479 108.6342 111.0457 107.6634 109.0084 106.5428 112.0661 108.6851 107.7792 110.3393 110.5613 107.2487 120.1242 116.2589 123.537 126.192 118.2991 115.3555 112.0258 109.1769 111.5587 107.8919 110.8466 105.0219 111.4303 110.5034 112.7899 106.3813 107.6922 107.7561 121.9706 119.1097 118.8255 120.1186 117.5795 122.2914 116.7463 124.4773 118.695 118.7025 122.5126 118.7847 117.9848 121.0958 120.9186 116.3163 120.2773 123.3802 111.4516 110.8632 111.5516 107.6197 107.5751 107.5864 127.4627 118.7753 113.7621 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 7 57 57 58 58 2 2 12 12 13 13 2 2 2 10 10 10 13 13 13 2 2 2 10 10 10 12 12 12 2 2 2 11 11 11 30 30 30 2 2 9 9 30 30 8 8 31 31 32 32 8 8 15 15 8 8 8 14 14 14 11 11 11 39 39 39 14 14 14 43 43 43 44 44 44 16 16 45 45 46 46 17 17 21 21 17 17 17 19 19 19 18 18 18 47 47 47 19 19 48 48 49 49 20 20 24 24 20 20 23 23 4 4 22 22 5 5 22 22 23 23 29 29 23 23 26 26 25 25 28 28 25 25 25 27 27 2 2 2 2 2 2 4 4 5 5 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 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 7 7 7 8 8 8 23 23 24 24 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 28 10 12 13 9 11 30 22 25 22 27 3 9 3 9 3 9 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 10 31 32 10 31 32 10 31 32 14 15 14 15 14 15 3 7 3 7 3 7 16 39 16 39 40 41 42 40 41 42 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 19 21 19 21 19 21 20 47 20 47 50 51 52 50 51 52 22 48 49 22 48 49 23 24 23 24 23 24 4 25 4 25 5 27 5 27 26 29 26 29 1 26 1 26 27 28 27 28 6 56 6 56 1 24 1 24 53 54 55 53 54 -25.3856 -144.4203 90.571 30.7655 153.6998 -85.7993 -2.7439 176.0999 140.4737 -42.8604 -170.56 9.9529 -53.7125 126.8004 71.9875 -107.4996 -68.1981 52.1516 171.631 178.1541 -61.4963 57.9832 55.1784 175.5281 -64.9925 -176.4807 -56.6926 63.3872 -63.6595 56.1286 176.2084 61.1724 -179.0395 -58.9597 -22.9622 94.5434 -144.7299 -144.0444 -26.5389 94.1879 91.7987 -150.6957 -29.9689 135.0708 -47.727 -108.2247 68.9775 16.0017 -166.7961 -171.1717 8.3011 69.2581 -111.2692 -48.0583 131.4144 172.7497 -6.6222 -4.1934 176.4347 79.9225 -160.2991 -38.5125 -103.0956 16.6827 138.4694 103.1658 -137.0181 -20.1647 -77.4478 42.3683 159.2217 -70.0115 52.1975 168.1206 169.6232 -68.1678 47.7553 54.4248 176.6339 -67.4431 99.0883 -77.7743 -22.1729 160.9645 -140.6496 42.4878 -171.4614 3.8107 5.1628 -179.5651 51.5945 -66.4556 172.862 -125.1497 116.8002 -3.8822 170.298 50.8536 -64.7705 -5.0957 -124.5401 119.8358 91.7884 -84.6413 -148.0157 35.5547 -33.5358 150.0346 -1.1597 -179.9473 175.2798 -3.5078 -2.4721 -179.3391 -179.0151 4.118 -177.9129 1.9062 0.904 -179.2769 -0.8026 -178.9416 175.8031 -2.3359 0.9896 -178.661 -178.8363 1.5131 1.5775 -178.4152 -178.6036 1.4037 -178.3326 -0.2642 1.3187 179.3871 58.2823 178.1373 -61.9832 -121.3581 -1.5031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -2.0857 2.5589 -3.5749 4.8660 -192.7334 -173.0379 -183.6118 -10.9472 -4.3941 14.2898 -9.6057 10.0898 -0.4841 -10.9472 -4.3941 14.2898 -160.7938 33.9593 27.3812 16.0601 -15.6321 -5.0375 -3.6147 65.8469 -22.1885 -14.2982 -7469.4601 -5925.9608 -2483.2971 -91.2884 -224.6791 13.5073 39.9764 50.9257 38.8867 -2105.0595 -1508.4477 -1604.4642 -80.2769 36.0541 20.1505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6960999999997 AuxInfo=1/0/N:21,15,28,12,13,16,17,14,19,20,9,29,18,11,26,22,25,8,10,27,23,24,7,1,6,3,4,5,2/E:(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:58ClOO1OOO1CCCC3C3CCC3CCCC3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s3s7s9;s8;s7;s7;s11;s11;s14;s16;s17;s18;s19;s18;s20;s4s22;s5s22;s23;s25;s1s24s26;s26;s6s25;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s21;s28;s28;s28;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1828007 0.1152616 0.0766710 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= 334 334 334 334 334 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 140351 LenC2= 23430 LenP2D= 69805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.74D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 344 344 344 344 344 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1727.53932694256 -1726.98654439087 0.552782551690 -1727.03969270462 -0.053148313746 -1727.92383525345 -0.884142548837 -1728.17010346472 -0.246268211263 -1728.19588091918 -0.025777454461 -1728.20728493292 -0.011404013747 -1728.20872242347 -0.001437490551 -1728.20889295835 -0.000170534871 -1728.20890552682 -0.000012568471 -1728.20888162481 0.000023902005 -1728.20888993679 -0.000008311974 -1728.20888479656 0.000005140226 -1728.20889274926 -0.000007952704 -1728.20889297629 -0.000000227024 -1728.20889299039 -0.000000014097 -1728.20889299063 -0.000000000247 -1728.20889299074 -0.000000000111 -1728.20889299068 0.000000000065 -1728.20889299 19 1.722923255862e+03 -1.041815511214e+04 3.783997981025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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. -8.20561448e-01 1.00675755e+00 -1.40648617e+00 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 17 8 8 8 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 0.017216992 0.004240779 -0.042587933 -0.019982063 -0.013144379 -0.028053214 0.047518798 -0.006290964 0.012360727 -0.001501594 -0.015096510 0.016641918 -0.018803918 0.016804573 0.003150570 0.002182952 0.001051758 0.046178804 0.002474300 -0.009601142 -0.004105630 -0.015029925 0.012913873 0.010949621 -0.006097226 -0.003662270 0.006592478 0.006307427 0.004919618 -0.000182189 -0.011112296 -0.000613857 -0.011355605 0.003924955 -0.000059418 -0.008024618 0.003037733 -0.005280073 0.010007585 -0.005115531 0.006128382 0.000697354 -0.003372815 0.006673425 -0.003493896 0.007958057 0.002529126 0.000195112 -0.005940584 -0.008995483 0.009011746 -0.010325612 0.001157960 -0.013808388 0.003232875 0.001280140 0.009665264 -0.008366690 -0.001731279 -0.003540231 0.003089492 0.008109623 -0.004561435 -0.023356165 0.016622187 0.002259942 0.005678792 0.009150960 -0.007497672 0.005374566 -0.004178365 0.000670182 0.000468599 -0.012303714 0.006614862 0.010817536 -0.006097724 -0.012697099 -0.004029894 -0.013024628 0.033449618 0.010854567 -0.002742465 -0.001214532 0.003693215 -0.005480561 -0.016676253 -0.002350691 0.002468296 0.010568869 -0.001602996 0.006946971 -0.003697357 0.004172949 0.005314707 0.002696110 -0.004387284 -0.004788842 -0.000605831 0.000609539 0.004972056 -0.002652114 0.004648772 -0.002024923 0.002801801 0.005726038 -0.001542527 0.001164968 -0.002277459 0.001884424 0.005927009 -0.004118675 -0.003796083 -0.005801291 -0.000839640 -0.002995602 0.008994308 0.001598302 -0.006213804 -0.002309769 -0.005562208 0.005983864 0.000283481 0.006868339 -0.002860615 -0.003868796 -0.000684741 0.008683308 0.003458318 0.001211288 -0.000517460 -0.008063508 0.002451984 -0.001140391 0.006590869 -0.004168805 0.005436151 -0.002810681 0.005879632 -0.001532193 0.007876388 0.001143618 0.006582488 -0.006587670 -0.002920441 -0.006635680 0.007327029 0.001405589 0.007743801 -0.004011594 -0.007911364 0.004454950 -0.000210672 0.000281520 -0.007973167 -0.000923614 0.000778177 -0.007252476 -0.003881534 -0.000236982 0.002206778 -0.007912316 -0.000753267 -0.003574883 0.005602454 0.003005672 -0.008390582 -0.006590115 -0.010533190 0.013384944 0.005572424 0.007769781 0.001896916 -0.019584253 0.047518798 0.009999736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1728.26066083372 -1728.26070797818 -0.000047144457 -1728.26070632834 0.000001649839 -1728.26070837150 -0.000002043160 -1728.26070843039 -0.000000058890 -1728.26070844885 -0.000000018456 -1728.26070845106 -0.000000002211 -1728.26070845106 0.000000000000 -1728.26070845119 -0.000000000134 -1728.26070845113 0.000000000066 -1728.26070845 10 1.720667016010e+03 -1.018797035330e+04 3.670187059725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74381 1.22404 0.97464 1.00922 1.08541 0.93744 1.79920 1.80271 1.78693 0.22748 0.22708 0.22808 0.87939 0.92549 0.72761 0.87558 0.93452 0.61492 1.13230 0.85936 0.93550 0.94262 1.10579 1.13298 1.20725 0.28963 0.31532 0.36946 1.13248 0.85917 0.97748 0.83825 1.08050 1.30558 1.00553 0.20410 0.42181 0.33121 1.13222 0.85948 0.94749 0.87941 1.24294 1.13494 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0.73121 0.92439 0.87761 0.19418 0.16810 0.08187 0.52399 0.22372 0.50921 0.21353 0.51037 0.21823 0.51173 0.25714 0.51272 0.26094 0.51025 0.25598 0.51039 0.25272 0.51438 0.25653 0.51763 0.22045 0.52218 0.25817 0.51010 0.23188 0.51731 0.26673 0.51444 0.26324 0.51616 0.26814 0.52011 0.26849 0.51758 0.26418 0.51720 0.26820 0.52364 0.26490 0.51503 0.21931 0.51545 0.25226 0.51481 0.26569 0.51297 0.25775 0.51586 0.22029 0.51009 0.23178 0.51132 0.24243 0.51464 0.24755 0.52311 0.29464 0.48983 0.13872 0.48531 0.16025 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl O O O O O C C C C C C C 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 H H H H H H H H H -0.003557 -0.290205 -0.156112 -0.354983 -0.404845 -0.164344 0.292594 -0.190252 -0.583793 0.075090 0.438696 -0.741861 -0.736576 -0.357197 -0.825368 -0.470731 -0.562308 0.422364 -0.258579 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74383 1.22403 0.97472 1.00985 1.08512 0.93336 1.78407 1.80274 1.80076 0.22881 0.22723 0.22782 0.68437 0.92324 0.89389 0.63189 0.95332 0.94489 1.13236 0.85943 0.92990 0.95722 1.04545 1.11485 1.24765 0.33483 0.38173 0.42032 1.13255 0.85910 0.98141 0.85468 1.05754 1.31104 0.99591 0.22183 0.41996 0.33672 1.13233 0.85936 0.95473 0.89750 1.05268 1.12819 1.26789 0.28094 0.29576 0.47783 1.13218 0.85959 0.93271 0.90132 1.13804 1.14130 1.20625 0.30263 0.36999 0.47608 1.13257 0.85910 0.98126 0.86013 1.05903 1.30218 0.99142 0.22120 0.43172 0.34782 1.17452 0.81385 0.74839 0.47234 0.69143 0.89866 0.90562 -0.00743 0.01351 -0.00812 1.17450 0.81390 0.74402 0.63028 0.91272 0.73845 0.87850 0.05416 0.06786 0.12400 1.17422 0.81412 0.72664 0.64684 0.87315 0.90469 0.92164 0.10662 0.16038 0.24015 1.17471 0.81374 0.79877 0.35678 0.84778 0.90510 0.68088 0.07337 0.08215 0.15671 1.17444 0.81395 0.75580 0.38222 0.85210 0.79605 0.91266 -0.03986 0.12587 -0.22162 1.17421 0.81424 0.72448 0.72231 0.94217 0.92840 0.85350 0.21717 0.22376 0.12708 1.17423 0.81426 0.72596 0.70575 0.92631 0.90464 0.88659 0.20169 0.19982 0.16426 1.17445 0.81402 0.74982 0.54346 0.85398 0.80294 0.92244 0.13244 0.20568 0.13461 1.17417 0.81422 0.71848 0.76061 0.92197 0.94035 0.87579 0.20624 0.23938 0.17662 1.17429 0.81418 0.72384 0.65925 0.85039 0.88414 0.92874 0.08323 0.15668 0.20935 1.17431 0.81417 0.72460 0.68630 0.86889 0.89715 0.89147 0.13558 0.18735 0.15825 1.17445 0.81402 0.75338 0.39252 0.79208 0.91050 0.84997 0.11501 -0.08287 -0.16242 1.17445 0.81399 0.75083 0.52252 0.81003 0.90336 0.86882 0.22782 0.00294 0.18988 1.17421 0.81416 0.71665 0.72810 0.90801 0.87009 0.91606 0.17870 0.12424 0.19470 1.17420 0.81428 0.72178 0.74760 0.90932 0.92117 0.90005 0.21683 0.24961 0.19249 1.17427 0.81391 0.74065 0.40966 0.88786 0.89013 0.84465 -0.02837 -0.06062 0.19499 1.17445 0.81375 0.76932 0.38142 0.76856 0.94129 0.81532 0.04629 0.16465 0.18205 1.17443 0.81385 0.77041 0.28908 0.91115 0.83120 0.78950 -0.02975 0.00729 0.15102 1.17427 0.81390 0.74203 0.48230 0.88910 0.88794 0.85433 -0.17345 -0.04114 0.18525 1.17441 0.81384 0.75416 0.40347 0.89592 0.88679 0.78360 -0.24512 -0.08973 0.12081 1.17441 0.81382 0.72583 0.79178 0.72926 0.92818 0.89780 0.02808 0.27554 0.25826 1.17416 0.81428 0.71999 0.73798 0.93110 0.87928 0.93099 0.25658 0.16834 0.22732 1.17458 0.81388 0.78535 0.50918 0.86381 0.91508 0.72265 0.10497 0.18469 0.17960 0.51789 0.24784 0.50375 0.22865 0.50539 0.21846 0.50735 0.24932 0.50823 0.26149 0.50536 0.25754 0.50607 0.25550 0.51092 0.26855 0.50621 0.24121 0.51627 0.26807 0.50274 0.21298 0.51228 0.27386 0.51118 0.27467 0.51203 0.27495 0.51525 0.27811 0.51394 0.26391 0.51234 0.28493 0.51416 0.26048 0.50546 0.22111 0.51089 0.29076 0.50940 0.27086 0.50728 0.25939 0.51377 0.23561 0.50721 0.24825 0.50876 0.23939 0.50710 0.25118 0.51878 0.29964 0.48236 0.15764 0.43098 0.13886 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl O O O O O C C C C C C C 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 H H H H H H H H H -0.073914 -0.423743 -0.170741 -0.347219 -0.460097 -0.186444 0.297231 -0.138397 -0.568450 0.109996 0.448385 -0.727321 -0.703520 -0.333834 -0.827831 -0.484091 -0.538073 0.443349 -0.264638 -0.624929 -0.847324 0.132865 -0.057106 0.291828 0.185478 0.501846 -0.622952 -0.840010 -0.253786 0.234277 0.267599 0.276145 0.243327 0.230277 0.237102 0.238430 0.220525 0.252580 0.215663 0.284282 0.213861 0.214151 0.213019 0.206640 0.222148 0.202737 0.225367 0.273428 0.198358 0.219738 0.233332 0.250613 0.244541 0.251845 0.241711 0.181578 0.360006 0.430160 0.00000 9.38427631e-01 2.23647860e+00 2.50979625e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3852 5.6846 0.0638 6.1650 -207.1274 -182.9395 -181.2620 -35.0856 16.9296 9.8969 -16.6844 7.5034 9.1810 -35.0856 16.9296 9.8969 -68.9165 140.7402 45.9421 83.9884 106.3649 -2.9421 16.0394 55.8900 -4.3358 -31.7734 -9266.0006 -8751.6772 -1335.9265 -1924.4936 1251.2691 -1492.3859 353.4971 808.4394 229.1467 -3520.0270 -1671.3655 -1750.0767 420.1962 522.8790 -390.0769 0 -1728.2607085 4.447E-9 6.215E-5 -12.4044406,5.5786224,6.8258182,-26.0853138,12.5867176,7.3581274 C01 [X(C23H29Cl1O5)] 0.9384276 2.2364786 0.025098 @ 0.000071143 0.000071996 0.000007301 0.000072921 0.000067905 0.000036979 0.000014041 0.000019041 -0.000022894 0.000045009 -0.000024784 -0.000047484 0.000215833 0.000275802 -0.000009326 0.000050124 0.000024823 -0.000030311 -0.000121053 0.000081580 0.000046635 0.000107206 -0.000160403 -0.000057858 -0.000069447 0.000057181 -0.000020108 0.000006116 -0.000124227 0.000044476 -0.000163104 0.000043450 -0.000075113 0.000012107 0.000000200 0.000017023 0.000026330 -0.000003362 -0.000054220 0.000025153 0.000134609 -0.000016991 0.000006923 -0.000108828 0.000048979 0.000098515 -0.000066282 0.000079666 -0.000011592 -0.000078441 -0.000088448 0.000007385 0.000029766 0.000129115 -0.000025134 0.000030975 -0.000060177 -0.000075531 -0.000023669 0.000049842 -0.000039953 -0.000070688 0.000010432 0.000148754 0.000092885 -0.000119809 -0.000093098 -0.000025574 0.000094614 -0.000114652 -0.000346617 0.000116360 -0.000016910 0.000028514 -0.000006092 0.000005117 -0.000001142 0.000003784 0.000027334 0.000055620 -0.000010412 -0.000007945 0.000010746 -0.000038200 -0.000080823 -0.000028963 0.000040038 0.000000825 0.000005443 0.000028384 0.000013907 0.000016640 0.000003088 0.000006768 -0.000009779 0.000004484 -0.000016009 -0.000012388 -0.000014222 0.000004033 -0.000007425 -0.000013237 -0.000006737 -0.000004440 0.000004037 -0.000016159 -0.000004901 -0.000000022 -0.000014224 -0.000003699 0.000017015 -0.000030202 -0.000024139 -0.000012534 0.000020911 -0.000010634 -0.000009199 0.000018020 0.000018758 -0.000015776 -0.000024430 0.000025443 -0.000001994 0.000021810 0.000039251 0.000015148 -0.000024071 -0.000006450 0.000002813 -0.000007329 0.000018961 -0.000021954 0.000001949 0.000007306 0.000003051 0.000006785 0.000021737 -0.000001434 0.000038395 0.000013325 -0.000001736 0.000007793 0.000002274 -0.000011411 -0.000002382 0.000030128 -0.000028639 0.000014551 0.000025221 0.000003639 0.000009675 -0.000002893 -0.000015409 0.000006320 -0.000006914 0.000002045 -0.000007444 0.000000373 0.000006005 -0.000004897 -0.000003618 0.000013937 0.000001299 -0.000003333 0.000005494 0.000021076 0.000006751 0.000004024 0.000012201 -0.000013304 0.000017395 -0.000173201 -0.000079808 -0.000050790 391.6960999999997 AuxInfo=1/0/N:21,15,28,12,13,16,17,14,19,20,9,29,18,11,26,22,25,8,10,27,23,24,7,1,6,3,4,5,2/E:(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:58ClOO1OOO1CCCC3C3CCC3CCCC3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s3s7s9;s8;s7;s7;s11;s11;s14;s16;s17;s18;s19;s18;s20;s4s22;s5s22;s23;s25;s1s24s26;s26;s6s25;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s21;s28;s28;s28;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000038043 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H29ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.6960999999997 0 1 AuxInfo=1/0/N:21,15,28,12,13,16,17,14,19,20,9,29,18,11,26,22,25,8,10,27,23,24,7,1,6,3,4,5,2/E:(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:58ClOO1OOO1CCCC3C3CCC3CCCC3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s3s7s9;s8;s7;s7;s11;s11;s14;s16;s17;s18;s19;s18;s20;s4s22;s5s22;s23;s25;s1s24s26;s26;s6s25;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s21;s28;s28;s28;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29581.inp" -scrdir="/scratch/" chk=000038043-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 000038043 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 35 16 16 16 16 16 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0.0000000 0.0000000 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| 0.000424 0.000085 0.096332 0.022728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.456103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3068.8555704069 356 824 356 112 112 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 58 58 58 1.00e+00 60 F C23H29ClO5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6960999999997 AuxInfo=1/0/N:21,15,28,12,13,16,17,14,19,20,9,29,18,11,26,22,25,8,10,27,23,24,7,1,6,3,4,5,2/E:(4,5)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:58ClOO1OOO1CCCC3C3CCC3CCCC3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s3s7s9;s8;s7;s7;s11;s11;s14;s16;s17;s18;s19;s18;s20;s4s22;s5s22;s23;s25;s1s24s26;s26;s6s25;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s19;s20;s20;s21;s21;s21;s28;s28;s28;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1828007 0.1152616 0.0766710 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= 27966 NPrTT= 140351 LenC2= 23430 LenP2D= 69805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.74D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 344 344 344 344 344 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1727.63452187813 -1726.92497876226 0.709543115865 -1727.23325385917 -0.308275096911 -1725.45299734979 1.780256509383 -1725.12888322539 0.324114124397 -1725.12888244227 0.000000783122 -1721.20282387001 3.926058572258 -1720.04627468888 1.156549181139 -1710.16492053591 9.881354152963 -1725.42399806421 -15.259077528300 -1724.59243298567 0.831565078541 -1727.95835880590 -3.365925820228 -1728.05197920619 -0.093620400292 -1728.21125813702 -0.159278930832 -1728.24863406839 -0.037375931372 -1728.25809550327 -0.009461434875 -1728.25940694779 -0.001311444522 -1728.25987583576 -0.000468887967 -1728.26033149014 -0.000455654384 -1728.26057886659 -0.000247376443 -1728.26060871596 -0.000029849377 -1728.26061243096 -0.000003715000 -1728.26061329523 -0.000000864265 -1728.26061367255 -0.000000377326 -1728.26061371585 -0.000000043292 -1728.26061372603 -0.000000010182 -1728.26061372668 -0.000000000655 -1728.26061372669 -0.000000000005 -1728.26061372688 -0.000000000196 -1728.26061373 29 1.720667700034e+03 -1.018797211537e+04 3.670188231203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 402653184 MDV= 402393179 LenX= 402393179 LenY= 402266002 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652244 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= 720000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 6.96D+02 1.34D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 2.93D+02 2.06D+00. 174 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 9.08D-01 8.99D-02. 174 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 6.54D-04 1.61D-03. 102 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 9.61D-08 1.38D-05. 10 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 7.56D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 3.12D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 811 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.181 5.548 330.938 -21.920 1.271 191.855 624.548 45.174 572.858 -80.118 -8.003 350.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19310.100S Sat May 6 17:25:14 2017 -100.71470 -18.79940 -18.79629 -18.78388 -18.77930 -18.73828 -10.01222 -9.98762 -9.98709 -9.98229 -9.98213 -9.96625 -9.96609 -9.94379 -9.93163 -9.92651 -9.92433 -9.91932 -9.91798 -9.91370 -9.91285 -9.91266 -9.90851 -9.90592 -9.90168 -9.90099 -9.90058 -9.89893 -9.89719 -9.19381 -7.01925 -7.00596 -7.00574 -0.98392 -0.98120 -0.96653 -0.95569 -0.92727 -0.81286 -0.77281 -0.76779 -0.75262 -0.73330 -0.73290 -0.71550 -0.69005 -0.67763 -0.66923 -0.64427 -0.63379 -0.62965 -0.61941 -0.59832 -0.59443 -0.56850 -0.55696 -0.54170 -0.52749 -0.49949 -0.49800 -0.48929 -0.47703 -0.47175 -0.46150 -0.45151 -0.43839 -0.43786 -0.42947 -0.41831 -0.41412 -0.40959 -0.40352 -0.39850 -0.39705 -0.39197 -0.38839 -0.38391 -0.38041 -0.37150 -0.36866 -0.36238 -0.35960 -0.35592 -0.35551 -0.35342 -0.35274 -0.34843 -0.34403 -0.34092 -0.33969 -0.33658 -0.33347 -0.33184 -0.32839 -0.32486 -0.32097 -0.31952 -0.31647 -0.31013 -0.30648 -0.29854 -0.29447 -0.28003 -0.27527 -0.25949 -0.24640 -0.23236 -0.21447 -0.21042 -0.20920 -0.19945 -0.17933 -0.09088 -0.08592 -0.04287 -0.03772 -0.03192 -0.02112 0.00292 0.02812 0.03662 0.05795 0.06154 0.06867 0.08175 0.08713 0.09192 0.09303 0.09472 0.10022 0.10210 0.10484 0.10821 0.11280 0.11591 0.11771 0.12136 0.12306 0.13051 0.13660 0.14047 0.14185 0.14512 0.14751 0.15062 0.15247 0.15551 0.15854 0.16334 0.16790 0.16968 0.17244 0.17409 0.17717 0.18105 0.18459 0.18538 0.19076 0.19373 0.19633 0.19972 0.20429 0.21566 0.22254 0.22484 0.23057 0.23445 0.23995 0.24105 0.24595 0.25015 0.25503 0.26234 0.26480 0.27199 0.27716 0.27932 0.28035 0.28322 0.29171 0.29376 0.29839 0.30171 0.30345 0.30597 0.31397 0.32041 0.32093 0.32542 0.33355 0.33700 0.33912 0.34791 0.35548 0.36180 0.36626 0.37092 0.37294 0.37730 0.37942 0.38508 0.38748 0.39003 0.39318 0.40189 0.41064 0.41517 0.41660 0.42171 0.43129 0.43251 0.44169 0.44348 0.44585 0.44930 0.44965 0.45604 0.46598 0.47743 0.48248 0.48286 0.48699 0.49227 0.49723 0.51037 0.51723 0.52139 0.52491 0.53384 0.53849 0.55547 0.56298 0.57151 0.57940 0.58189 0.59258 0.59387 0.60912 0.62265 0.62882 0.64364 0.64726 0.67781 0.68822 0.70523 0.71491 0.72032 0.72564 0.74074 0.74199 0.75323 0.75809 0.77726 0.78878 0.79366 0.79919 0.81420 0.82026 0.83748 0.84492 0.86609 0.87739 0.88234 0.89360 0.89696 0.91168 0.92065 0.92326 0.93664 0.94580 0.95345 0.96467 0.96994 0.97478 0.98466 0.99290 1.01167 1.01902 1.03589 1.04054 1.04526 1.05845 1.06958 1.08005 1.08411 1.09483 1.10054 1.11001 1.11482 1.12079 1.13241 1.13608 1.14568 1.14749 1.15173 1.15675 1.15862 1.17560 1.17968 1.19240 1.19962 1.21053 1.22343 1.22599 1.22957 1.25255 1.26149 1.27164 1.27675 1.30366 1.31813 1.32145 1.34796 1.37525 1.38329 1.42047 1.47801 1.50494 1.69302 1.70902 1.73560 1.76097 1.80973 5.90618 5.92734 6.02477 8.86085 22.29691 22.36870 22.43265 22.44939 22.53031 22.55268 22.56335 22.57034 22.58963 22.60278 22.62123 22.62551 22.62868 22.63246 22.64175 22.65174 22.66943 22.67173 22.67711 22.70938 22.74349 22.76448 22.81121 41.51833 41.52662 41.53647 41.56346 41.57138 217.77024 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl O O O O O C C C C C C C 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 H H H H H H H H H -0.073866 -0.423911 -0.170741 -0.347179 -0.460032 -0.186425 0.297521 -0.138445 -0.568074 0.109891 0.448674 -0.727319 -0.703707 -0.334020 -0.827605 -0.484241 -0.538087 0.443489 -0.264651 -0.625283 -0.847377 0.133271 -0.057384 0.291467 0.185948 0.501824 -0.623046 -0.840009 -0.253920 0.234344 0.267476 0.275998 0.243316 0.230219 0.237102 0.238457 0.220557 0.252632 0.215637 0.284240 0.213790 0.214067 0.213045 0.206702 0.222166 0.202705 0.225276 0.273542 0.198370 0.219768 0.233366 0.250635 0.244523 0.251838 0.241685 0.181578 0.360019 0.430183 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 25 26 27 28 29 Cl O O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.073866 -0.423911 -0.170741 0.012840 -0.029849 -0.186425 0.297521 0.095899 -0.024600 0.109891 0.448674 -0.016681 0.007940 -0.118383 -0.115508 -0.064493 -0.113216 0.443489 -0.039376 -0.153371 -0.143607 0.133271 -0.057384 0.291467 0.185948 0.501824 -0.623046 -0.101964 -0.072342 0.00000 -2.23919881e+00 9.02029176e-01 -2.37230496e-01 3.44180819e+02 5.54756440e+00 3.30937746e+02 -2.19203062e+01 1.27052143e+00 1.91855408e+02 -30.3028 -8.8198 -6.0816 -0.0015 0.0002 0.0010 6.0401 12.8207 28.2565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.2793 12.3459 28.1167 49.6341 57.5225 60.6759 62.5974 67.8828 69.8324 76.4487 86.1484 94.6100 101.7833 108.9233 120.1562 146.0641 161.3626 172.9553 182.0874 187.5528 190.8560 216.0911 218.1794 225.2854 230.2012 240.0059 247.0731 262.0315 287.7324 292.5918 320.1648 327.6929 335.9557 350.1946 354.7696 361.4171 367.3409 381.8951 390.4386 394.9498 403.3478 420.1975 441.6371 475.4108 477.8474 507.9299 516.3841 543.8423 548.3624 566.6813 578.2485 588.1495 594.2634 627.3603 645.7626 660.7324 681.2653 688.2596 744.4904 771.6279 777.7272 798.6426 803.3912 811.8891 821.8579 857.6196 865.9192 890.8853 898.6392 909.1806 932.7840 937.2824 942.4289 947.1760 963.6101 974.7461 983.7678 996.9640 1006.7006 1018.9179 1031.3616 1038.6282 1041.7694 1045.4691 1047.4358 1062.6095 1074.7008 1089.2484 1100.9863 1139.9190 1149.8523 1155.4842 1158.7488 1188.0113 1191.1851 1198.6215 1206.9696 1212.6739 1232.6604 1235.5514 1239.4858 1254.9210 1278.8951 1285.0130 1294.8375 1326.6217 1332.7634 1336.2788 1362.4004 1374.6017 1377.6433 1383.6412 1392.0729 1396.1429 1398.7380 1401.1986 1409.7117 1420.9927 1426.7785 1450.1290 1453.4599 1455.7685 1460.7688 1466.9765 1467.6774 1470.6567 1472.3118 1472.7151 1478.9178 1481.3098 1483.5287 1487.8888 1488.1122 1555.7857 1580.8333 1615.1027 1666.4241 1674.4106 1685.1267 2901.4831 2926.0913 2949.3720 2964.2770 2971.8759 2979.9717 2985.7517 2989.5319 2992.7902 2997.3593 2999.8037 3011.5813 3030.1288 3031.8979 3034.6179 3047.5850 3055.1866 3068.6605 3073.4231 3084.2716 3087.2194 3087.6231 3093.1185 3100.0774 3101.6323 3109.3677 3112.8118 3120.6920 3530.8211 1.8830 9.5508 5.1234 5.3865 3.5109 5.1121 3.1867 3.1242 2.6026 2.8337 5.5814 1.9759 1.2972 2.1885 4.9816 3.5002 3.7086 3.4841 3.2936 1.8939 1.0994 2.5160 4.6852 1.5253 2.5459 3.1989 3.6612 3.0955 3.3244 3.1754 2.5129 9.5329 2.4611 3.2823 3.2674 3.6277 4.1472 3.6391 3.9419 4.9032 2.1673 2.1150 3.1667 2.8659 3.3680 3.4969 2.1893 2.4557 3.0382 4.8058 3.3862 4.1142 4.1057 4.9985 4.0303 7.3574 5.1106 4.0748 2.8975 3.1248 2.6501 2.4503 1.8695 2.0996 3.0189 1.8219 1.6928 2.6834 2.6521 2.1775 2.0169 1.7536 2.1162 2.4475 1.8342 1.6932 2.0842 1.6155 2.6983 1.8928 1.6299 1.5562 1.6589 1.7631 1.9788 2.8518 3.0069 3.5027 2.3038 1.4768 1.4942 1.6571 1.6406 2.8998 1.7326 1.2614 1.6016 1.6656 2.0660 1.8904 1.6004 2.1472 1.3331 1.5150 1.3303 1.5236 2.2872 3.3005 1.4274 1.2351 1.2520 2.8887 1.2023 1.2758 1.6032 1.3179 2.8178 1.0909 1.8774 3.1123 1.0655 1.0778 1.0818 1.0495 1.0848 1.0774 1.0811 1.0753 1.0842 1.1058 1.0824 1.0515 1.0504 7.8279 6.5082 6.4955 11.6767 6.9050 7.2727 1.0815 1.0712 1.0771 1.0390 1.0604 1.0378 1.0616 1.0734 1.0469 1.0397 1.0352 1.0631 1.0901 1.0941 1.0992 1.0973 1.0970 1.0918 1.0977 1.0981 1.0991 1.0963 1.0973 1.0907 1.0998 1.1008 1.1000 1.0958 1.0647 0.0010 0.0009 0.0024 0.0078 0.0068 0.0111 0.0074 0.0085 0.0075 0.0098 0.0244 0.0104 0.0079 0.0153 0.0424 0.0440 0.0569 0.0614 0.0643 0.0393 0.0236 0.0692 0.1314 0.0456 0.0795 0.1086 0.1317 0.1252 0.1622 0.1602 0.1518 0.6031 0.1637 0.2372 0.2423 0.2792 0.3297 0.3127 0.3540 0.4506 0.2077 0.2200 0.3639 0.3816 0.4531 0.5316 0.3440 0.4279 0.5383 0.9093 0.6671 0.8385 0.8543 1.1591 0.9902 1.8924 1.3975 1.1373 0.9462 1.0962 0.9444 0.9208 0.7109 0.8154 1.2014 0.7895 0.7478 1.2548 1.2619 1.0605 1.0340 0.9077 1.1074 1.2937 1.0035 0.9479 1.1884 0.9461 1.6112 1.1578 1.0215 0.9891 1.0608 1.1354 1.2791 1.8972 2.0462 2.4485 1.6453 1.1307 1.1640 1.3036 1.2979 2.4113 1.4485 1.0678 1.3747 1.4431 1.8496 1.7003 1.4486 1.9923 1.2846 1.4739 1.3141 1.5798 2.3937 3.4724 1.5611 1.3750 1.4000 3.2584 1.3727 1.4652 1.8481 1.5245 3.2993 1.2978 2.2517 3.8561 1.3263 1.3457 1.3601 1.3306 1.3768 1.3729 1.3807 1.3741 1.3971 1.4297 1.4036 1.3716 1.3705 11.1634 9.5826 9.9830 19.1047 11.4061 12.1678 5.3645 5.4037 5.5204 5.3792 5.5182 5.4300 5.5761 5.6521 5.5249 5.5036 5.4886 5.6811 5.8969 5.9254 5.9639 6.0048 6.0329 6.0577 6.1091 6.1546 6.1720 6.1581 6.1852 6.1760 6.2338 6.2703 6.2796 6.2876 7.8206 0.0879 0.2108 1.6406 2.0308 0.7192 6.9380 2.2491 1.2292 1.0916 2.0379 1.7043 3.6173 1.4654 3.3745 7.3662 0.6801 2.5795 3.4051 0.7013 0.7392 0.3405 1.8138 6.8788 0.9695 6.3663 2.4913 4.9609 2.6281 1.0009 11.9959 1.3975 4.5589 23.6213 13.8542 8.8255 1.8900 3.0027 2.3486 4.6476 1.6780 38.3672 17.8862 7.3323 2.0512 3.0702 16.7878 5.6671 10.6047 3.6239 7.0751 9.4117 3.8809 6.6135 2.8620 7.6234 14.6251 50.8665 13.2493 16.2769 3.1621 13.7801 46.8595 70.6007 18.4974 1.0257 58.3711 58.6841 17.1466 7.0646 32.1466 14.4987 14.1183 57.6388 15.2475 2.0454 2.1246 2.6254 2.3918 2.4779 9.4100 7.3358 2.9070 3.0165 13.6026 11.7619 89.7734 171.3612 95.1202 45.9336 10.7832 109.0325 21.6390 43.1592 20.7579 100.8541 11.1902 27.0345 383.0889 30.7512 2.0928 2.3507 1.4609 2.5549 16.4438 0.7296 0.5572 22.8776 36.2017 1.0337 28.2741 0.5660 1.7742 34.4451 24.9862 45.1733 29.4106 5.7358 14.9432 31.8035 33.9855 3.0027 13.4714 16.3254 0.8701 4.2377 9.1009 14.0424 10.0174 31.6625 25.2835 8.9627 9.5801 9.6790 62.1083 502.1363 57.6044 179.7400 3.9932 4.5619 138.0463 54.8933 1904.3503 38.2689 23.6672 43.2811 87.3778 37.4023 32.0482 22.0863 9.7514 5.8550 16.1534 12.2642 20.5860 20.5596 16.1106 40.2088 12.0367 3.3833 19.0617 22.2125 30.6204 20.4170 14.4791 2.9451 4.7114 7.2507 33.2126 17 8 8 8 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 0.02 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.02 0.02 -0.01 -0.05 0.00 -0.01 0.04 0.04 -0.01 0.00 -0.01 -0.03 0.02 0.03 -0.02 0.02 0.09 -0.01 0.00 0.01 0.01 0.01 0.03 0.00 -0.01 -0.02 -0.02 0.01 -0.02 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