Gaussian 09 GINC-KIMIK2075 CBGUSER 000210669 EM64L-G09RevD.01 20-Nov-2017 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 334.28719999999976 0 1 AuxInfo=1/0/N:25,11,9,10,20,21,22,23,16,17,18,19,13,15,24,7,12,8,14,5,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1/rA:48S1OONN2NC3C3CCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s1s6s13;s4;s6;s6;s2s16;s2s17;s15;s15;s20;s21;s3s22s23;s3;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3153.inp" -scrdir="/scratch/" chk=000210669.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 000210669 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 14 18 19 24 25 5 8 15 12 14 16 17 8 9 12 10 11 26 27 11 28 29 30 31 13 14 32 33 20 21 18 34 35 19 36 37 38 39 40 41 22 42 23 43 24 44 24 45 46 47 48 1.6724 1.443 1.4416 1.374 1.4489 1.3721 1.3872 1.4377 1.3818 1.3512 1.4914 1.4906 1.4121 1.4829 1.4148 1.4854 1.5624 1.1049 1.1073 1.5642 1.1041 1.105 1.1011 1.101 1.4869 1.507 1.1144 1.1215 1.4024 1.4141 1.5373 1.1136 1.118 1.5384 1.1131 1.1145 1.1046 1.1049 1.1047 1.105 1.3974 1.0907 1.3854 1.0941 1.4004 1.0856 1.414 1.0894 1.0986 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 24 5 5 8 4 14 14 16 8 8 9 4 4 7 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 7 12 12 12 14 14 32 1 1 6 4 4 20 6 6 6 18 18 34 6 6 6 19 19 36 2 2 2 16 16 38 2 2 2 17 17 40 15 15 22 15 15 23 20 20 24 21 21 24 3 3 22 3 3 3 46 46 47 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 19 25 8 15 15 12 16 17 17 9 12 12 7 10 10 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 7 13 13 14 32 33 32 33 33 6 13 13 20 21 21 18 34 35 34 35 35 19 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23 46 47 48 47 48 48 113.0298 117.992 110.2789 120.8684 128.8467 107.1341 122.7248 124.627 111.6556 111.5083 106.1678 142.3237 107.1655 139.4861 113.3408 103.6848 112.0505 111.7284 111.6569 111.7555 106.1123 102.5221 112.5736 112.1786 111.0992 111.3888 107.1458 108.934 110.2496 110.2582 110.1747 110.2514 106.9627 109.2536 122.0494 128.6964 110.8948 111.1789 108.7589 111.7823 109.4641 104.5233 121.1134 118.2623 120.5741 119.6076 119.6026 120.7896 109.0315 108.2115 111.7685 110.7615 110.4855 106.5478 109.0687 112.0494 108.2435 110.2914 110.2392 106.9083 110.6867 109.203 102.3649 111.9405 112.0548 110.1627 110.1936 102.5687 109.5704 112.1364 111.8605 110.1127 119.9277 120.5961 119.4754 119.6427 119.7848 120.572 118.8443 119.6209 121.5341 119.1073 121.5777 119.315 125.7607 112.5553 121.684 101.6238 110.3725 110.3713 110.9303 110.9403 112.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 18 25 25 24 24 24 8 15 5 5 15 15 5 5 8 8 4 4 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 9 9 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 7 7 7 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 5 7 7 7 12 12 32 32 33 33 4 4 21 21 4 4 20 20 6 6 6 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 15 15 42 42 15 15 43 43 20 20 44 44 21 21 45 45 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 19 19 19 24 24 25 25 25 5 5 8 8 8 8 15 15 15 15 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 16 38 39 17 40 41 22 23 46 47 48 12 12 7 10 7 10 20 21 20 21 7 13 1 13 1 13 18 34 35 18 34 35 19 36 37 19 36 37 4 10 4 10 11 26 27 11 26 27 5 13 5 13 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 14 32 33 14 32 33 1 6 1 6 1 6 22 42 22 42 23 43 23 43 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 24 44 24 44 24 45 24 45 3 23 3 23 3 22 3 22 58.1976 -65.4748 177.7804 -58.4816 -178.0427 65.01 0.3323 -179.644 179.8731 62.1347 -62.3775 0.0416 -179.147 -0.0522 -178.915 179.0535 0.1907 -149.8013 30.0658 31.176 -148.9569 -0.0146 179.7332 -8.3857 174.2371 -176.0261 6.5967 -112.4645 126.989 9.973 56.6114 -63.9351 179.0489 111.6517 -10.7526 -128.392 -57.1767 -179.581 62.7795 -179.83 -0.6345 0.0412 179.2367 0.9742 121.5338 -119.5359 -178.8234 -58.2639 60.6665 -0.0168 -179.7428 179.7872 0.0611 178.7957 -61.7532 59.1938 -0.021 119.4302 -119.6229 -0.9699 120.0398 -122.0796 -121.7954 -0.7858 117.0949 119.5218 -119.4685 -1.5879 0.6256 -120.43 121.7394 -119.8504 119.0941 1.2634 120.7769 -0.2787 -118.1093 107.1671 -17.8546 -132.4127 -73.1381 161.8402 47.2822 102.572 -79.9774 -132.7473 44.7033 -17.4285 160.0221 -179.3259 0.9935 0.8086 -178.872 179.6772 -0.5821 -0.4573 179.2834 -55.6328 66.4499 -169.2077 63.3352 -174.5821 -50.2397 -178.8389 -56.7562 67.5862 56.5422 170.1163 -65.6063 179.9978 -66.4281 57.8492 -62.1745 51.3996 175.677 -0.5932 179.7326 179.0911 -0.5832 -0.0944 179.9918 -179.833 0.2533 -179.9314 0.0429 -0.2636 179.7107 -179.7196 0.3029 0.1961 -179.7813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 288 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 48 48 48 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= 20100 NPrTT= 101169 LenC2= 16903 LenP2D= 51729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.45D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00272 0.00387 0.00575 0.00798 0.00900 0.01002 0.01050 0.01070 0.01173 0.01415 0.01517 0.01583 0.01634 0.01802 0.01968 0.02000 0.02028 0.02053 0.02083 0.02097 0.02106 0.02123 0.02162 0.02801 0.03059 0.03146 0.03223 0.03281 0.04252 0.04457 0.04942 0.05070 0.05165 0.05262 0.05488 0.05778 0.05970 0.06018 0.06089 0.06215 0.06372 0.06548 0.07212 0.07518 0.07932 0.08142 0.08708 0.08883 0.08955 0.09058 0.09166 0.09934 0.10057 0.10593 0.10881 0.10981 0.11619 0.11735 0.13263 0.13606 0.15884 0.15955 0.15999 0.16001 0.16007 0.16036 0.16325 0.16752 0.16868 0.21659 0.21963 0.22455 0.22725 0.23046 0.23302 0.23782 0.24162 0.24861 0.25015 0.25036 0.25130 0.25347 0.25647 0.25932 0.26399 0.27138 0.27515 0.28737 0.29477 0.31374 0.31475 0.31821 0.32037 0.32178 0.32222 0.32230 0.32269 0.32534 0.32780 0.32875 0.33112 0.33137 0.33151 0.33160 0.33179 0.33225 0.33262 0.33561 0.33593 0.33832 0.33905 0.34165 0.34347 0.34397 0.34421 0.34756 0.34893 0.35321 0.35833 0.38230 0.38938 0.38956 0.39087 0.39726 0.40522 0.41262 0.41382 0.44277 0.44545 0.44830 0.45885 0.46665 0.48090 0.48671 0.50255 0.53579 0.59785 RFO step: Lambda=-6.89471374D-08. 1 2 0.00073156 0.00000030 0.00000084 0.00000082 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 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 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 3.26316 2.78514 2.77933 2.65161 2.76729 2.66789 2.62081 2.70192 2.59797 2.59399 2.80675 2.81277 2.63720 2.85490 2.69601 2.85057 2.97745 2.08624 2.09149 2.98023 2.09608 2.08860 2.08866 2.08604 2.85923 2.90455 2.08941 2.08028 2.67098 2.68288 2.91071 2.09273 2.08591 2.91951 2.07602 2.09411 2.09923 2.08261 2.08244 2.09852 2.66941 2.06567 2.65075 2.06367 2.67559 2.06696 2.68092 2.06737 2.07820 2.09319 2.09323 1.91834 2.05014 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-0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 3.26326 2.78513 2.77936 2.65162 2.76732 2.66768 2.62089 2.70188 2.59796 2.59396 2.80669 2.81272 2.63709 2.85492 2.69604 2.85059 2.97749 2.08622 2.09147 2.98035 2.09604 2.08863 2.08865 2.08604 2.85917 2.90456 2.08943 2.08028 2.67095 2.68286 2.91076 2.09272 2.08593 2.91953 2.07601 2.09412 2.09924 2.08261 2.08243 2.09855 2.66939 2.06568 2.65073 2.06368 2.67561 2.06696 2.68090 2.06738 2.07819 2.09320 2.09324 1.91827 2.05012 1.92583 2.08101 2.27605 1.83611 2.13282 2.19802 1.95118 1.94126 1.85065 2.49106 1.88118 2.42084 1.98111 1.77933 1.98460 1.93907 1.95310 1.95398 1.85639 1.76049 1.94689 1.99238 1.94014 1.94998 1.87424 1.87821 1.90211 1.95984 1.89466 1.95042 1.87736 1.93096 2.09402 2.25816 1.96420 1.90937 1.90929 1.94595 1.85193 1.88027 2.15795 2.07189 2.05326 2.11005 2.08617 2.08695 1.91516 1.89090 1.88718 1.91376 1.94474 1.91116 1.91259 1.94391 1.88932 1.89293 1.91044 1.91454 1.94154 1.91869 1.84241 1.91570 1.93236 1.91194 1.94743 1.84525 1.92583 1.92752 1.90761 1.90934 2.10279 2.10416 2.07614 2.09568 2.07366 2.11385 2.08985 2.07793 2.11536 2.10129 2.11261 2.06927 2.17977 2.01365 2.08977 1.83550 1.94307 1.94306 1.91387 1.91407 1.91284 1.01737 -1.10830 3.11432 -1.01219 -3.10830 1.11211 -0.00026 -3.14044 -3.13662 1.07513 -1.06494 -0.01005 -3.12809 0.00924 3.13822 3.12384 -0.03037 -2.88782 0.24807 0.28278 -2.86451 0.00707 -3.12456 0.00223 3.12901 -3.08318 0.04360 -2.11035 2.08389 0.01405 0.98226 -1.10669 3.10666 2.11789 0.02336 -2.08281 -0.97250 -3.06703 1.10998 3.11983 -0.01268 -0.00459 -3.13710 0.24141 2.34670 -1.84293 -2.92743 -0.82215 1.27141 -0.00169 3.12874 -3.11685 0.01358 2.93343 -1.28848 0.83996 -0.22126 1.84000 -2.31474 -0.37300 1.67839 -2.52657 -2.50011 -0.44873 1.62950 1.70079 -2.53101 -0.45278 0.36183 -1.69438 2.52115 -1.70434 2.52263 0.45498 2.48541 0.42919 -1.63846 1.85004 -0.32332 -2.37920 -1.27949 2.83033 0.77445 1.73605 -1.39148 -2.39404 0.76161 -0.35151 2.80414 -3.13569 0.02143 0.01160 -3.11446 3.14104 0.00102 -0.00618 3.13698 -1.00010 1.12730 -3.04298 1.07480 -3.08098 -0.96808 -3.08967 -0.96227 1.15063 0.98604 3.03307 -1.14876 3.11145 -1.12471 0.97664 -1.08340 0.96363 3.06498 -0.00846 -3.14020 3.11785 -0.01390 -0.00233 -3.13831 3.13765 0.00167 -3.14022 -0.00010 -0.00869 3.13142 -3.13745 0.00549 -0.00133 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.003180 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.129757e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 25 25 14 18 19 24 25 5 8 15 12 14 16 17 8 9 12 10 11 26 27 11 28 29 30 31 13 14 32 33 20 21 18 34 35 19 36 37 38 39 40 41 22 42 23 43 24 44 24 45 46 47 48 1.7268 1.4738 1.4708 1.4032 1.4644 1.4118 1.3869 1.4298 1.3748 1.3727 1.4853 1.4885 1.3955 1.5107 1.4267 1.5085 1.5756 1.104 1.1068 1.5771 1.1092 1.1052 1.1053 1.1039 1.513 1.537 1.1057 1.1008 1.4134 1.4197 1.5403 1.1074 1.1038 1.5449 1.0986 1.1082 1.1109 1.1021 1.102 1.1105 1.4126 1.0931 1.4027 1.092 1.4159 1.0938 1.4187 1.094 1.0997 1.1077 1.1077 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 24 5 5 8 4 14 14 16 8 8 9 4 4 7 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 5 5 7 12 12 12 14 14 32 1 1 6 4 4 20 6 6 6 18 18 34 6 6 6 19 19 36 2 2 2 16 16 38 2 2 2 17 17 40 15 15 22 15 15 23 20 20 24 21 21 24 3 3 22 3 3 3 46 46 47 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 19 25 8 15 15 12 16 17 17 9 12 12 7 10 10 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 7 13 13 14 32 33 32 33 33 6 13 13 20 21 21 18 34 35 34 35 35 19 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23 46 47 48 47 48 48 109.9129 117.4644 110.3351 119.2326 130.4149 105.2034 122.2001 125.9397 111.7928 111.2219 106.0316 142.7331 107.7899 138.7009 113.5053 101.9466 113.713 111.0998 111.9037 111.9593 106.3582 100.8667 111.534 114.1701 111.1576 111.7292 107.3878 107.6082 108.9822 112.2919 108.5586 111.7557 107.5624 110.6368 119.9721 129.388 112.519 109.3986 109.4032 111.5084 106.117 107.7224 123.6467 118.7052 117.6429 120.8966 119.5317 119.5709 109.7305 108.3391 108.1252 109.6492 111.4333 109.4982 109.587 111.3747 108.2512 108.4575 109.4636 109.6897 111.2366 109.9352 105.5596 109.7646 110.7178 109.5465 111.5799 105.7234 110.3431 110.4397 109.2967 109.3983 120.4819 120.5588 118.9534 120.0755 118.8101 121.1143 119.7395 119.0595 121.1986 120.3933 121.0455 118.5604 124.8899 115.3744 119.7356 105.1679 111.3297 111.3296 109.6544 109.6657 109.5995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 18 18 18 25 25 24 24 24 8 15 5 5 15 15 5 5 8 8 4 4 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 9 9 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 7 7 7 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 5 7 7 7 12 12 32 32 33 33 4 4 21 21 4 4 20 20 6 6 6 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 15 15 42 42 15 15 43 43 20 20 44 44 21 21 45 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 18 19 19 19 24 24 25 25 25 5 5 8 8 8 8 15 15 15 15 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 16 38 39 17 40 41 22 23 46 47 48 12 12 7 10 7 10 20 21 20 21 7 13 1 13 1 13 18 34 35 18 34 35 19 36 37 19 36 37 4 10 4 10 11 26 27 11 26 27 5 13 5 13 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 14 32 33 14 32 33 1 6 1 6 1 6 22 42 22 42 23 43 23 43 2 38 39 2 38 39 2 38 39 2 40 41 2 40 41 2 40 41 24 44 24 44 24 45 24 45 3 23 3 23 3 22 3 58.2964 -63.4972 178.4409 -57.9908 -178.0896 63.7216 -0.0224 -179.9413 -179.7097 61.6069 -61.013 -0.5833 -179.2187 0.5401 179.7291 178.976 -1.8349 -165.4438 14.2276 16.2368 -164.0918 0.407 -179.0097 0.1225 179.2835 -176.6421 2.5189 -120.8971 119.4178 0.8303 56.2821 -63.403 178.0096 121.338 1.3291 -119.3378 -55.7137 -175.7226 63.6105 178.7067 -0.7096 -0.2718 -179.6882 13.8417 134.4658 -105.5869 -167.7797 -47.1557 72.7917 -0.0925 179.2537 -178.5199 0.8263 168.1292 -73.7812 48.1718 -12.7129 105.3768 -132.6703 -21.403 96.1321 -144.7969 -143.281 -25.7458 93.3251 97.4169 -145.048 -25.977 20.7717 -97.038 144.4926 -97.592 144.5983 26.1289 142.4614 24.6517 -93.8177 106.0163 -18.5098 -136.2968 -73.2774 162.1965 44.4095 99.4472 -79.7565 -137.196 43.6003 -20.1665 160.6298 -179.6644 1.2265 0.6644 -178.4448 179.9685 0.0602 -0.3557 179.736 -57.3095 64.5833 -174.3525 61.5714 -176.5358 -55.4716 -177.0351 -55.1423 65.9218 56.4858 173.7701 -65.8298 178.2615 -64.4542 55.9459 -62.0897 55.1946 175.5946 -0.4824 -179.9201 178.6409 -0.7968 -0.1319 -179.8114 179.7743 0.0948 -179.924 -0.0084 -0.4986 179.417 -179.7617 0.3149 -0.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:25,11,9,10,20,21,22,23,16,17,18,19,13,15,24,7,12,8,14,5,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1/rA:48S1OONN2NC3C3CCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s1s6s13;s4;s6;s6;s2s16;s2s17;s15;s15;s20;s21;s3s22s23;s3;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052024 0.000000 11.054947 8.852381 0.000000 5.646709 5.442121 5.577298 0.000000 4.832124 4.854830 6.368596 1.372150 0.000000 2.637780 2.842409 9.486921 4.783717 3.742681 0.000000 3.907164 5.562496 7.787074 2.252677 2.280384 4.109459 0.000000 5.226564 5.855184 6.556339 1.387215 2.264201 4.992956 1.412073 0.000000 3.884809 6.413290 8.946716 3.593281 3.762266 4.892729 1.482945 2.393442 0.000000 6.074897 6.874812 6.941918 2.695152 3.744829 6.203835 2.421238 1.485396 2.544381 0.000000 5.364514 7.188668 8.491253 3.766298 4.439793 6.144245 2.395116 2.379210 1.562418 1.564198 0.000000 3.604803 4.920867 7.656672 2.215684 1.381775 3.184989 1.414776 2.260111 2.742590 3.625787 3.809447 0.000000 2.730324 4.928649 8.865196 3.639187 2.510125 2.483629 2.615886 3.718621 3.527263 5.003656 4.895298 1.486910 0.000000 1.672361 4.030475 9.662171 4.474707 3.454248 1.351208 3.280443 4.427976 3.895479 5.582817 5.304944 2.465847 1.507023 0.000000 7.016005 6.011855 4.140380 1.437675 2.444171 5.854638 3.662772 2.548168 4.916416 3.421751 4.794705 3.586023 4.925229 5.747315 0.000000 3.033138 2.452114 10.447118 5.939778 5.058754 1.491367 5.180729 6.030386 5.725252 7.074498 6.902959 4.497125 3.879021 2.495743 6.952784 0.000000 4.054215 2.444606 8.423214 4.386290 3.301703 1.490613 4.458104 4.994083 5.565831 6.334872 6.632939 3.331398 2.969169 2.517274 5.166867 2.467151 0.000000 4.067630 1.443022 9.852713 5.780251 5.180923 2.466304 5.321616 5.877210 5.881188 6.778282 6.775525 4.853731 4.689949 3.475924 6.614115 1.537290 2.877648 0.000000 4.854431 1.441613 7.731300 4.206787 3.531281 2.467186 4.630309 4.827459 5.720145 6.012068 6.496430 3.821338 3.985349 3.488053 4.750871 2.884484 1.538413 2.405870 0.000000 7.835141 6.460355 3.708144 2.454746 3.659327 6.738403 4.388710 3.066535 5.401293 3.386041 4.907532 4.633457 6.045125 6.692783 1.402378 7.654163 6.098788 7.065611 5.383318 0.000000 7.732352 6.542616 3.603445 2.464814 2.908496 6.332376 4.649966 3.740792 6.005489 4.719383 6.036779 4.230116 5.344133 6.308204 1.414141 7.527874 5.415516 7.316166 5.178101 2.448830 0.000000 9.176983 7.358021 2.469353 3.735152 4.828715 7.906193 5.767870 4.441884 6.781376 4.650732 6.202721 5.927555 7.295001 7.964271 2.423762 8.793833 7.105485 8.124921 6.305282 1.397359 2.823467 0.000000 9.075875 7.417163 2.318950 3.730423 4.272792 7.547819 5.958681 4.923353 7.263317 5.691290 7.124576 5.604294 6.710558 7.629189 2.420140 8.669700 6.512179 8.330865 6.116571 2.817221 1.385400 2.457693 0.000000 9.715897 7.782176 1.373990 4.210301 5.056173 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11.165504 8.952546 0.000000 5.715144 5.713457 5.660618 0.000000 4.893240 5.044670 6.437624 1.411788 0.000000 2.737279 2.898383 9.473477 4.801299 3.725715 0.000000 3.996286 5.912231 7.874536 2.248026 2.303900 4.186875 0.000000 5.291361 6.207667 6.669026 1.386873 2.297258 5.038950 1.395545 0.000000 3.975145 6.813402 9.066091 3.611686 3.813012 5.006471 1.510746 2.399216 0.000000 6.150386 7.280555 7.079389 2.709658 3.800531 6.277932 2.429438 1.508456 2.544211 0.000000 5.531240 7.796169 8.600411 3.757736 4.464510 6.345862 2.397983 2.378984 1.575598 1.577070 0.000000 3.690606 5.170305 7.716742 2.213859 1.374785 3.226252 1.426669 2.254466 2.783571 3.647569 3.815733 0.000000 2.809589 5.070227 8.921643 3.660510 2.501535 2.490870 2.657866 3.740080 3.598133 5.053805 4.933477 1.513041 0.000000 1.726789 4.170476 9.735377 4.532732 3.484702 1.372678 3.372382 4.495517 4.006470 5.673447 5.470836 2.536351 1.537021 0.000000 7.066141 6.221975 4.231669 1.429792 2.451327 5.832516 3.654063 2.557122 4.933186 3.448514 4.792480 3.568021 4.922916 5.778124 0.000000 3.126134 2.487809 10.463298 6.014431 5.079940 1.485270 5.329377 6.156474 5.923566 7.243906 7.257722 4.577398 3.890295 2.502624 6.984881 0.000000 4.151748 2.494275 8.408794 4.429547 3.296097 1.488452 4.545510 5.065055 5.686809 6.434433 6.830710 3.378713 2.964085 2.549145 5.166553 2.462316 0.000000 4.217074 1.473830 9.926423 5.971903 5.303144 2.474500 5.611307 6.153286 6.230679 7.110432 7.346323 5.042701 4.786543 3.559566 6.750165 1.540280 2.886204 0.000000 5.015599 1.470758 7.784221 4.418820 3.680830 2.478735 4.899284 5.095584 6.020868 6.311517 6.943962 4.020179 4.093416 3.597770 4.897846 2.881180 1.544939 2.410782 0.000000 7.999328 6.991036 3.764865 2.473354 3.738378 6.908076 4.405338 3.075386 5.417965 3.353297 4.896432 4.675665 6.118504 6.859665 1.413420 7.929842 6.314506 7.496457 5.808143 0.000000 7.685794 6.364346 3.686499 2.461913 2.835547 6.096185 4.652680 3.784547 6.058396 4.821670 6.080266 4.173206 5.272214 6.202498 1.419721 7.292241 5.143203 7.122846 4.960525 2.448252 0.000000 9.332550 7.807217 2.499266 3.765338 4.895261 8.037113 5.801182 4.480503 6.824663 4.671297 6.228582 5.968478 7.358640 8.110083 2.453319 9.022676 7.272470 8.489498 6.648524 1.412592 2.830702 0.000000 9.053049 7.238096 2.384880 3.746419 4.232931 7.337422 5.980845 4.984619 7.334279 5.809153 7.189463 5.571600 6.659192 7.549467 2.445248 8.454328 6.268289 8.148321 5.908468 2.820255 1.402717 2.451508 0.000000 9.805815 7.920775 1.403170 4.261693 5.094919 8.227730 6.471993 5.273609 7.672313 5.755356 7.260932 6.344501 7.592534 8.413972 2.831961 9.260404 7.254095 8.787335 6.694153 2.446290 2.448243 1.415860 1.418681 0.000000 12.093481 9.866845 1.464388 6.542717 7.499466 10.521984 8.663329 7.360760 9.711698 7.496785 9.050354 8.700193 9.999987 10.759611 5.137043 11.442916 9.537895 10.788198 8.791055 4.303459 4.897818 2.891710 3.725539 2.451253 0.000000 3.866069 7.480399 9.863571 4.364614 4.359678 5.336111 2.200593 3.256873 1.103989 3.442516 2.235864 3.182626 3.643323 4.144220 5.715879 6.283035 6.134049 6.817618 6.693613 6.301532 6.733160 7.695178 8.043513 8.472636 10.561666 0.000000 3.517892 6.391157 9.608236 4.194650 4.318931 4.737618 2.170516 3.051136 1.106768 3.129760 2.238670 3.248690 3.860895 3.828106 5.501149 5.407978 5.597480 5.630677 5.818691 5.929409 6.642781 7.332036 7.910344 8.218510 10.217430 1.769739 0.000000 6.441705 7.045381 7.076258 3.181462 4.313840 6.440427 3.084517 2.175787 3.123812 1.109197 2.231641 4.237010 5.622867 6.002634 3.728185 7.230781 6.588958 6.875405 6.220420 3.359774 5.144517 4.596407 6.018671 5.800826 7.358789 4.142195 3.360273 0.000000 7.145327 8.170752 6.677550 3.105002 4.333436 7.209277 3.277499 2.205054 3.438095 1.105241 2.235917 4.379757 5.818857 6.603048 3.492397 8.245516 7.241433 8.108911 7.117594 3.156495 4.813812 4.308458 5.632008 5.430244 6.997455 4.172449 4.147199 1.784541 0.000000 6.102758 8.681365 8.844040 4.197273 4.877005 7.034209 2.942744 2.927662 2.199327 2.195070 1.105271 4.249839 5.303822 6.052187 5.164078 8.050981 7.488012 8.263907 7.738722 5.292225 6.367949 6.558284 7.447494 7.537169 9.299671 2.391898 3.069595 3.059415 2.379690 0.000000 5.946627 8.246232 9.281175 4.676121 5.423423 6.955523 3.319242 3.297596 2.240664 2.235228 1.103885 4.742695 5.785198 6.112537 5.634323 7.698031 7.545021 7.683935 7.543807 5.552796 6.981192 6.833588 8.030913 7.975548 9.601575 2.829031 2.451798 2.431580 2.825497 1.782273 0.000000 3.649800 5.141504 8.733854 3.951171 2.596220 2.716205 3.500384 4.362352 4.602452 5.783260 5.832016 2.150135 1.105669 2.197975 5.013590 4.165869 2.740984 5.106852 4.060887 6.333105 5.057100 7.450154 6.388231 7.475688 9.920577 4.635868 4.936175 6.377251 6.442812 6.128553 6.747302 0.000000 2.746781 6.070663 9.675821 4.301176 3.296428 3.342353 2.899871 4.137179 3.480257 5.287583 4.869466 2.146581 1.100835 2.124541 5.620529 4.610069 4.005570 5.634924 5.170638 6.768555 6.032447 8.046377 7.426381 8.334508 10.730592 3.190207 3.836283 5.975914 6.007385 5.071049 5.708478 1.781956 0.000000 3.857927 2.756117 10.978067 6.794416 5.741250 2.113638 6.244978 7.069092 6.913101 8.235278 8.275583 5.339818 4.480829 3.199025 7.689361 1.107423 2.721883 2.178531 3.282053 8.707236 7.823896 9.729919 8.934576 9.834654 12.026204 7.204644 6.452468 8.257634 9.205557 9.024738 8.760104 4.522796 5.178716 0.000000 2.507225 3.449643 11.250446 6.474359 5.603092 2.108197 5.414221 6.390123 5.732508 7.346563 7.134396 4.855686 4.092340 2.562651 7.573641 1.103816 3.402784 2.198506 3.871090 8.469299 8.019678 9.646601 9.241244 9.997807 12.183358 5.985355 5.094056 7.340593 8.393986 7.921670 7.474419 4.563253 4.592437 1.805770 0.000000 4.418389 3.424671 7.711164 3.675693 2.417282 2.148093 4.030879 4.460105 5.334011 5.917910 6.388027 2.726505 2.489683 2.696079 4.392629 3.423047 1.098581 3.866694 2.160651 5.654634 4.275710 6.610808 5.463905 6.531541 8.896256 5.753936 5.458477 6.212136 6.619020 6.933456 7.216074 2.067937 3.555359 3.738529 4.238595 0.000000 4.741779 2.766232 8.999850 5.411436 4.209388 2.115807 5.576608 6.122165 6.706645 7.518683 7.895888 4.333367 3.686102 3.234908 6.049673 2.723359 1.108153 3.292676 2.180771 7.236278 5.827735 8.099669 6.856588 7.933882 10.192994 7.071267 6.615019 7.691214 8.299668 8.515369 8.623246 3.224949 4.635065 2.512057 3.719052 1.804225 0.000000 4.032483 2.126652 9.603018 5.463492 5.011369 2.763417 4.984694 5.464156 5.472367 6.263920 6.485260 4.677602 4.680796 3.531531 6.288027 2.182587 3.303463 1.110866 2.693137 6.898320 6.865495 7.954070 7.912925 8.416309 10.365106 6.153227 4.797681 5.943604 7.289488 7.459167 6.735226 5.197681 5.486732 3.097358 2.509949 4.090859 3.985756 0.000000 4.903882 2.063521 10.795270 7.037687 6.402910 3.434822 6.637345 7.180652 7.146275 8.056133 8.251126 6.124265 5.810090 4.491922 7.775984 2.188161 3.866868 1.102069 3.336035 8.453988 8.141568 9.401278 9.108479 9.704751 11.611688 7.717093 6.450808 7.742296 9.071122 9.200468 8.497161 6.123639 6.604083 2.496642 2.588303 4.897547 4.077380 1.807700 0.000000 6.049297 2.062986 7.198789 4.688654 4.012995 3.436655 5.591591 5.590483 6.831337 6.827172 7.633172 4.654566 4.817744 4.539899 4.863084 3.859074 2.188672 3.338054 1.101980 5.758341 4.657448 6.391858 5.407260 6.237249 8.255303 7.527542 6.729016 6.732732 7.518939 8.384016 8.280549 4.591715 5.915913 4.061538 4.899810 2.532097 2.492342 3.681952 4.115437 0.000000 4.892408 2.128826 7.268169 3.620001 3.160649 2.770170 4.134186 4.185358 5.224597 5.302818 6.008947 3.502809 3.940844 3.573660 4.140686 3.307438 2.180350 2.700117 1.110491 4.926908 4.473260 5.859965 5.470376 6.098465 8.175475 6.011671 5.027414 5.142004 6.122011 6.850515 6.570417 4.131234 4.990602 3.983520 4.106433 2.463244 3.094762 2.504665 3.686056 1.805668 0.000000 7.836804 7.187977 4.656003 2.718506 4.099461 7.046596 4.178288 2.803029 4.929471 2.624117 4.200891 4.763687 6.258697 6.896931 2.182584 7.987791 6.661506 7.511736 6.122436 1.093104 3.444175 2.164554 3.913135 3.430543 4.949775 5.873131 5.377102 2.435734 2.431536 4.672453 4.709988 6.652338 6.830756 8.860494 8.408618 6.091788 7.662212 6.778622 8.435476 6.233806 5.127955 0.000000 7.229795 6.065742 4.562043 2.666248 2.465430 5.540704 4.593908 4.028307 6.076371 5.281165 6.347945 3.810098 4.662634 5.658742 2.168518 6.810441 4.520544 6.827740 4.609190 3.430384 1.092045 3.922597 2.177915 3.444976 5.865835 6.632010 6.664410 5.710947 5.390829 6.605272 7.315748 4.263420 5.434245 7.240241 7.568169 3.559717 5.094813 6.708592 7.865240 4.306153 4.319992 4.338450 0.000000 10.095613 8.541385 2.793394 4.637358 5.856880 8.903760 6.511450 5.142000 7.378474 5.038707 6.600623 6.840501 8.273287 8.966027 3.436148 9.816137 8.200336 9.184721 7.477866 2.166273 3.924339 1.093790 3.451528 2.192136 2.592585 8.283599 7.841874 4.813248 4.575146 6.931386 7.066855 8.439326 8.932898 10.566369 10.399931 7.595944 9.054531 8.575052 10.046765 7.242033 6.634103 2.473070 5.016124 0.000000 9.673649 7.632715 2.561465 4.637787 4.889515 7.797267 6.826482 5.935570 8.232409 6.844956 8.177751 6.254070 7.183629 8.090402 3.444532 8.911606 6.603764 8.654355 6.312698 3.914060 2.178825 3.433367 1.094003 2.166452 4.022595 8.884578 8.816029 7.088657 6.670959 8.399883 9.054348 6.757680 7.961472 9.274685 9.764317 5.792881 7.036301 8.541790 9.590839 5.672074 6.047353 5.006842 2.531228 4.346104 0.000000 13.069343 10.642778 2.048558 7.537729 8.419969 11.396541 9.693873 8.411455 10.776506 8.585004 10.133858 9.661888 10.915868 11.686224 6.116068 12.306996 10.338620 11.641009 9.585852 5.369890 5.719052 3.964082 4.433201 3.328092 1.099735 11.611493 11.289896 8.457975 8.071656 10.360402 10.696532 10.767343 11.660812 12.835098 13.089954 9.698340 10.923016 11.273449 12.440918 8.965584 9.044112 6.046265 6.610581 3.686358 4.489612 0.000000 11.919550 9.452812 2.133391 6.547074 7.545425 10.332476 8.601828 7.293657 9.595555 7.359225 8.933471 8.699334 10.017126 10.636234 5.194640 11.139610 9.389478 10.358297 8.493460 4.231851 5.132341 2.882311 4.095985 2.777644 1.107669 10.517442 9.993102 7.061481 6.956090 9.298400 9.393190 10.012865 10.794375 11.751960 11.867072 8.853905 10.074933 9.894785 11.119606 7.982069 7.836564 4.741834 6.137639 2.388633 4.520315 1.804379 0.000000 12.186094 10.405717 2.133406 6.536606 7.608332 10.830964 8.554802 7.209231 9.499885 7.178512 8.694420 8.730844 10.094679 10.934030 5.185594 11.812493 9.947252 11.219398 9.284017 4.224535 5.126731 2.874453 4.093840 2.773444 1.107691 10.313667 10.070646 7.096497 6.542095 8.846742 9.219495 10.080944 10.736825 12.458956 12.483976 9.250393 10.670442 10.720930 12.082098 8.848966 8.587193 4.742194 6.132182 2.385358 4.520271 1.804522 1.810264 0.000000 0.3099849 0.1106503 0.0906258 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= 289 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 101169 LenC2= 16765 LenP2D= 51265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.27D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1448.73265441183 -1448.79255979863 -0.059905386795 -1448.98672799246 -0.194168193831 -1448.96267064069 0.024057351763 -1449.06336493769 -0.100694296996 -1449.06801935151 -0.004654413820 -1449.06828559293 -0.000266241416 -1449.06843623777 -0.000150644848 -1449.06845430369 -0.000018065919 -1449.06837193113 0.000082372565 -1449.06837844428 -0.000006513156 -1449.06837281386 0.000005630420 -1449.06838097306 -0.000008159199 -1449.06838119550 -0.000000222441 -1449.06838119872 -0.000000003221 -1449.06838119898 -0.000000000253 -1449.06838119902 -0.000000000046 -1449.06838119900 0.000000000022 -1449.06838120 18 1.443711414081e+03 -8.059972234958e+03 2.834549217129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. -2.03522357e+00 -1.15189151e-01 -8.40621797e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 7 7 7 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 0.026993981 0.028374655 -0.012564904 -0.003043909 -0.019283776 -0.008509984 -0.010263557 -0.005806654 0.004281563 -0.009002778 0.011916674 -0.013812657 0.014813723 -0.015775247 0.021417346 -0.009641587 -0.020299669 -0.004855401 -0.020469768 -0.007086249 -0.004103655 0.019329892 -0.004171881 0.008068366 0.013667398 0.006473259 -0.002322406 -0.010950114 0.002888231 -0.004858071 0.000656060 0.006468596 -0.003857637 -0.021844718 -0.000161784 -0.002236180 -0.001432811 0.003043020 0.025257550 0.005611493 0.000459922 0.008844589 0.013175618 0.003861168 0.002793628 0.012587523 0.000772057 -0.000866739 -0.004298701 0.000901813 0.012225109 0.006324758 -0.005645320 -0.003292601 -0.006774973 -0.006876503 0.003913875 0.006127731 0.004710126 -0.002511092 0.012364633 0.002122007 0.006319155 -0.004552306 0.000076627 -0.003915763 -0.000514992 -0.000130813 -0.001966101 0.001395260 -0.003515426 0.012218768 -0.006402529 -0.006548249 0.011294970 0.001107226 0.000893453 -0.000141491 0.000036772 0.000932627 0.001308874 -0.001435302 0.000557558 -0.002186517 -0.002153014 0.000487322 -0.001066580 -0.000691099 0.001747935 -0.000244935 0.000079676 0.000623333 -0.001830932 -0.002077085 0.000198438 -0.005268605 0.000154257 -0.010673461 -0.008667843 -0.005044999 0.000939921 -0.001945383 -0.010760469 -0.000768146 0.005990740 0.004894811 -0.000562550 -0.007920213 -0.000703668 0.001966983 -0.004708432 0.002525067 0.005985420 -0.000617534 0.004701656 0.006340023 -0.000014107 -0.002785859 0.005329434 0.004911604 -0.002345415 0.004377937 0.003405148 0.001487181 0.000481151 -0.001247428 0.001278865 0.001081222 -0.001816673 -0.003077677 0.000008084 -0.004496382 -0.002145381 -0.001113898 0.001128634 -0.004475623 0.000488465 -0.007049153 0.000721325 -0.002679439 -0.008749096 -0.003146571 0.006591604 -0.005735425 0.028374655 0.008003698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1449.08539438664 -1449.08539878353 -0.000004396888 -1449.08557128604 -0.000172502504 -1449.08557718946 -0.000005903421 -1449.08557394243 0.000003247024 -1449.08557841912 -0.000004476687 -1449.08557860975 -0.000000190636 -1449.08557861645 -0.000000006696 -1449.08557861679 -0.000000000336 -1449.08557861684 -0.000000000054 -1449.08557861695 -0.000000000113 -1449.08557862 11 1.442915737070e+03 -8.002613746949e+03 2.806227574808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.021038 -18.798810 -18.766496 -14.081647 -14.050526 -14.017450 -9.977926 -9.970845 -9.957135 -9.955999 -9.948200 -9.947691 -9.939966 -9.936551 -9.933250 -9.933046 -9.920584 -9.919891 -9.917940 -9.913997 -9.912830 -9.911677 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0.161906 0.162095 0.168076 0.171101 0.172731 0.175338 0.178750 0.183184 0.187008 0.192893 0.194055 0.202554 0.204377 0.212340 0.216299 0.217355 0.224162 0.226498 0.232584 0.238337 0.243446 0.254322 0.258832 0.264546 0.271598 0.277989 0.282868 0.285833 0.287387 0.289540 0.292918 0.300107 0.300991 0.312257 0.318984 0.321337 0.328783 0.329577 0.335831 0.338264 0.341248 0.348393 0.352917 0.358850 0.365420 0.371112 0.379653 0.381494 0.385172 0.387378 0.390574 0.395904 0.402633 0.407802 0.414834 0.419612 0.420626 0.424803 0.427596 0.431557 0.442869 0.452541 0.458116 0.461270 0.466409 0.478886 0.485679 0.498217 0.506163 0.509893 0.521003 0.531252 0.537932 0.549114 0.560003 0.573951 0.590626 0.600831 0.602790 0.615634 0.616763 0.626043 0.638403 0.644324 0.657997 0.666837 0.679011 0.681646 0.701026 0.714075 0.731442 0.739935 0.751957 0.769022 0.781528 0.796413 0.812926 0.843581 0.858765 0.860854 0.880590 0.891300 0.902470 0.908720 0.923431 0.934816 0.945353 0.945833 0.956569 0.964372 0.972506 0.980127 0.990267 1.009406 1.023526 1.032162 1.034341 1.041467 1.043042 1.051121 1.065095 1.073215 1.079352 1.092926 1.108402 1.120209 1.130221 1.136858 1.139952 1.148206 1.166023 1.184700 1.191774 1.192429 1.200437 1.211463 1.226595 1.239991 1.283701 1.287187 1.321601 1.367855 1.396177 1.445009 1.453429 1.480760 1.500329 1.524164 1.571754 1.698392 1.787947 5.173209 5.214204 5.220684 7.438234 22.280994 22.370657 22.456237 22.503268 22.506344 22.539032 22.544274 22.565205 22.573087 22.593524 22.604749 22.618003 22.635414 22.644981 22.669764 22.677316 22.714686 22.774968 22.798435 31.483240 31.512577 31.568523 41.516205 41.553293 191.676929 121.096163 29.116475 29.118208 22.045017 22.046690 22.047209 15.958779 15.957003 15.958316 15.955864 15.958662 15.958518 15.956633 15.953228 15.953785 15.956572 15.954230 15.957612 15.954460 15.955279 15.954339 15.954501 15.958737 15.957705 15.951817 18.391364 17.450528 17.462662 17.469667 2.538955 1.895536 2.344479 1.980705 1.657139 1.539861 1.689840 1.690738 1.501903 1.623483 1.714329 1.721269 1.611054 1.516708 1.884425 1.774535 1.707115 1.479578 1.733993 1.619179 1.492294 1.438109 1.510552 1.305201 1.413652 1.564374 1.283571 1.340808 1.153333 1.311758 1.231325 1.387514 1.158121 1.285891 1.366543 1.295978 1.255626 1.238247 1.357660 1.390811 1.350540 1.466489 1.131020 1.360626 1.367519 1.151931 1.480311 1.384215 1.299403 1.419085 1.468760 1.322432 1.203315 1.781664 1.537483 2.031321 1.545511 1.999014 1.617121 1.543309 1.560271 2.128381 1.480334 1.683162 1.862724 1.865718 1.811009 1.540204 1.631766 1.924218 1.639156 1.888838 2.062291 1.700238 1.980932 1.397850 1.098533 1.168528 1.190234 1.583054 1.434542 1.576954 1.487549 1.538546 1.342758 1.537273 1.377954 1.327848 1.449503 1.352192 1.555519 1.319184 1.584120 1.494914 1.379142 1.418914 1.203034 1.659833 1.526877 1.469247 1.623375 1.326285 1.645111 1.414228 1.491441 1.683238 1.277939 1.314811 1.382707 1.505267 1.378932 1.373261 1.291995 1.442216 1.536496 1.250238 1.888891 1.576967 1.500992 1.831280 1.403879 1.337942 1.910864 1.548859 1.494927 1.642463 1.740265 1.458648 1.488725 1.891325 1.688929 1.608938 1.943399 1.620005 1.830835 1.608868 1.780594 1.780676 1.791474 1.924997 1.828768 2.052423 1.947223 2.019638 1.822102 1.595573 2.028014 1.822565 1.751779 1.998927 2.152341 2.012015 2.143118 1.845018 2.036530 1.933979 2.099833 1.825125 2.017842 2.122073 2.215240 2.234480 1.803534 2.320151 2.777365 2.140461 2.454366 2.100891 2.123840 2.480926 2.147741 2.128803 2.363430 2.452487 2.232165 2.781745 2.780140 2.297689 2.424777 2.002138 2.267194 2.790104 2.363714 2.474763 2.683561 2.303632 2.468430 2.326239 2.401756 2.709035 2.359806 2.525849 2.654017 2.843132 2.786294 2.753251 2.884040 2.915777 2.737664 2.763924 2.910077 2.998395 2.826649 2.950561 2.935278 2.845012 2.917635 2.857841 2.839866 2.887643 2.857079 2.626631 2.835201 2.792268 2.939956 2.659488 2.638714 2.759492 2.696669 2.702927 2.785564 2.692847 2.776906 2.883012 2.923777 2.868765 2.907012 2.717966 2.814957 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74103 1.22738 0.97731 1.00956 1.05679 0.89565 1.79510 1.80094 1.80009 0.21255 0.21149 0.21194 0.64159 0.71894 0.70205 0.56660 0.73235 0.77446 1.13243 0.85934 0.95032 0.90057 1.05712 1.12202 1.22176 0.24691 0.36331 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0.50002 0.24368 0.50898 0.21684 0.51171 0.25615 0.51185 0.28189 0.51476 0.26049 0.51458 0.26115 0.51137 0.27769 0.51748 0.23603 0.51031 0.20491 0.51531 0.24325 0.51114 0.23521 0.51281 0.23990 0.51167 0.26730 0.51170 0.26750 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 S O O N N N 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 -0.075811 -0.242048 -0.262795 -0.282733 -0.136578 -0.033430 0.025820 0.207601 -0.514291 -0.492049 -0.447956 0.143131 -0.572669 -0.209388 0.412749 -0.362042 -0.390117 -0.299619 -0.298498 -0.358802 -0.381760 -0.357401 -0.337833 0.324741 -0.537362 0.236838 0.241740 0.226863 0.241500 0.229348 0.222541 0.235148 0.271312 0.229517 0.256301 0.274181 0.232141 0.206259 0.224753 0.224275 0.210943 0.246493 0.284774 0.241438 0.253650 0.247290 0.221030 0.220802 0.00000 -1.92935980e+00 1.27871697e-01 -7.78589477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9039 0.3250 -1.9790 5.2982 -152.7899 -156.2010 -148.0693 -11.2300 11.8569 -8.5778 -0.4365 -3.8476 4.2841 -11.2300 11.8569 -8.5778 -392.9074 48.2482 48.3152 -50.4996 -82.3151 -70.8210 -44.0306 -3.7863 28.8100 -6.8257 -10422.2170 -3734.5979 -1023.9436 -381.5863 284.2968 -39.1575 12.5922 -80.4933 101.3802 -2494.3299 -1936.4551 -764.0950 107.5593 14.5856 -33.1772 0 -1449.0855786 5.467E-9 2.157E-5 -0.3245096,-2.860602,3.1851117,-8.3492656,8.8152797,-6.3773856 C01 [X(C19H23N3O2S1)] -1.9293598 0.1278717 -0.7785895 @ 0.000033028 0.000013665 -0.000021776 0.000009646 -0.000017656 -0.000021420 -0.000011584 -0.000019118 0.000013636 0.000050474 -0.000044450 0.000100206 -0.000046343 0.000021168 -0.000045614 0.000007601 0.000004996 -0.000028291 -0.000064700 -0.000026523 -0.000032994 0.000055632 0.000014741 -0.000053314 0.000031927 0.000037246 0.000021709 -0.000019755 -0.000010776 -0.000022648 0.000026009 0.000017122 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-0.000002675 0.000002305 0.000001858 0.000003713 0.000003332 0.000000963 0.000001561 0.000004950 0.000002185 0.000000264 0.000000036 -0.000007954 0.000000929 -0.000000862 -0.000004228 0.000002644 -0.000001927 0.000004459 0.000006900 0.000000375 0.000000378 0.000003710 -0.000001281 0.000008558 0.000006172 -0.000003485 0.000007931 0.000003492 -0.000000665 -0.000000068 0.000003302 -0.000000270 -0.000000579 334.28719999999976 AuxInfo=1/0/N:25,11,9,10,20,21,22,23,16,17,18,19,13,15,24,7,12,8,14,5,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1/rA:48S1OONN2NC3C3CCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s1s6s13;s4;s6;s6;s2s16;s2s17;s15;s15;s20;s21;s3s22s23;s3;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210669 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H23N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28719999999976 0 1 AuxInfo=1/0/N:25,11,9,10,20,21,22,23,16,17,18,19,13,15,24,7,12,8,14,5,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1/rA:48S1OONN2NC3C3CCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s1s6s13;s4;s6;s6;s2s16;s2s17;s15;s15;s20;s21;s3s22s23;s3;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4196.inp" -scrdir="/scratch/" chk=000210669-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 000210669 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000059 0.079935 0.024959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2304.3848352778 304 704 304 95 95 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28719999999976 AuxInfo=1/0/N:25,11,9,10,20,21,22,23,16,17,18,19,13,15,24,7,12,8,14,5,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1/rA:48S1OONN2NC3C3CCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s1s6s13;s4;s6;s6;s2s16;s2s17;s15;s15;s20;s21;s3s22s23;s3;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.251925 0.000000 11.165504 8.952546 0.000000 5.715145 5.713457 5.660617 0.000000 4.893240 5.044671 6.437624 1.411789 0.000000 2.737279 2.898383 9.473477 4.801299 3.725715 0.000000 3.996286 5.912231 7.874536 2.248027 2.303900 4.186875 0.000000 5.291361 6.207667 6.669026 1.386874 2.297258 5.038950 1.395545 0.000000 3.975145 6.813402 9.066091 3.611687 3.813012 5.006471 1.510746 2.399216 0.000000 6.150386 7.280555 7.079389 2.709659 3.800532 6.277932 2.429438 1.508456 2.544211 0.000000 5.531240 7.796169 8.600410 3.757736 4.464510 6.345862 2.397983 2.378984 1.575598 1.577069 0.000000 3.690607 5.170306 7.716742 2.213859 1.374785 3.226252 1.426669 2.254465 2.783571 3.647568 3.815733 0.000000 2.809590 5.070228 8.921643 3.660510 2.501535 2.490870 2.657866 3.740080 3.598133 5.053805 4.933477 1.513042 0.000000 1.726788 4.170476 9.735377 4.532733 3.484703 1.372678 3.372382 4.495517 4.006470 5.673448 5.470836 2.536352 1.537022 0.000000 7.066141 6.221975 4.231668 1.429792 2.451327 5.832516 3.654064 2.557122 4.933187 3.448514 4.792480 3.568021 4.922916 5.778125 0.000000 3.126133 2.487810 10.463297 6.014431 5.079940 1.485269 5.329376 6.156474 5.923565 7.243906 7.257721 4.577398 3.890295 2.502624 6.984881 0.000000 4.151747 2.494275 8.408794 4.429547 3.296098 1.488451 4.545510 5.065055 5.686809 6.434433 6.830711 3.378714 2.964085 2.549144 5.166554 2.462315 0.000000 4.217073 1.473831 9.926423 5.971903 5.303145 2.474500 5.611307 6.153286 6.230678 7.110432 7.346323 5.042701 4.786543 3.559565 6.750165 1.540279 2.886203 0.000000 5.015599 1.470758 7.784220 4.418820 3.680830 2.478734 4.899284 5.095584 6.020867 6.311517 6.943962 4.020179 4.093415 3.597769 4.897845 2.881180 1.544939 2.410783 0.000000 7.999328 6.991036 3.764865 2.473354 3.738378 6.908075 4.405338 3.075386 5.417965 3.353297 4.896431 4.675665 6.118503 6.859665 1.413419 7.929842 6.314507 7.496457 5.808143 0.000000 7.685795 6.364346 3.686498 2.461914 2.835548 6.096185 4.652681 3.784548 6.058396 4.821671 6.080266 4.173206 5.272214 6.202499 1.419722 7.292240 5.143204 7.122846 4.960525 2.448252 0.000000 9.332550 7.807217 2.499265 3.765338 4.895261 8.037113 5.801183 4.480503 6.824663 4.671298 6.228582 5.968478 7.358640 8.110084 2.453319 9.022676 7.272471 8.489499 6.648525 1.412593 2.830702 0.000000 9.053048 7.238096 2.384880 3.746418 4.232930 7.337421 5.980845 4.984620 7.334279 5.809153 7.189463 5.571600 6.659192 7.549467 2.445247 8.454327 6.268289 8.148321 5.908467 2.820255 1.402716 2.451509 0.000000 9.805815 7.920775 1.403170 4.261692 5.094918 8.227730 6.471993 5.273609 7.672313 5.755357 7.260932 6.344500 7.592534 8.413973 2.831961 9.260404 7.254095 8.787335 6.694153 2.446290 2.448243 1.415859 1.418681 0.000000 12.093481 9.866845 1.464388 6.542717 7.499466 10.521984 8.663329 7.360761 9.711699 7.496786 9.050354 8.700193 9.999987 10.759612 5.137043 11.442915 9.537896 10.788198 8.791055 4.303459 4.897818 2.891711 3.725540 2.451253 0.000000 3.866069 7.480400 9.863571 4.364615 4.359679 5.336111 2.200593 3.256873 1.103989 3.442516 2.235864 3.182626 3.643324 4.144221 5.715879 6.283035 6.134049 6.817618 6.693613 6.301532 6.733161 7.695179 8.043514 8.472636 10.561666 0.000000 3.517892 6.391157 9.608236 4.194650 4.318931 4.737618 2.170515 3.051136 1.106767 3.129759 2.238670 3.248689 3.860895 3.828107 5.501149 5.407978 5.597480 5.630677 5.818691 5.929408 6.642781 7.332036 7.910344 8.218509 10.217430 1.769739 0.000000 6.441705 7.045381 7.076257 3.181462 4.313840 6.440427 3.084517 2.175786 3.123812 1.109197 2.231641 4.237010 5.622868 6.002635 3.728184 7.230780 6.588958 6.875405 6.220420 3.359773 5.144517 4.596406 6.018670 5.800825 7.358788 4.142195 3.360273 0.000000 7.145327 8.170752 6.677551 3.105003 4.333436 7.209277 3.277500 2.205054 3.438095 1.105241 2.235916 4.379757 5.818857 6.603049 3.492397 8.245516 7.241433 8.108911 7.117594 3.156495 4.813813 4.308459 5.632008 5.430245 6.997456 4.172449 4.147198 1.784541 0.000000 6.102759 8.681366 8.844040 4.197274 4.877005 7.034209 2.942745 2.927662 2.199328 2.195070 1.105271 4.249838 5.303822 6.052187 5.164079 8.050981 7.488012 8.263907 7.738722 5.292224 6.367949 6.558284 7.447494 7.537169 9.299671 2.391899 3.069595 3.059415 2.379690 0.000000 5.946627 8.246232 9.281174 4.676121 5.423423 6.955523 3.319242 3.297596 2.240664 2.235227 1.103885 4.742695 5.785199 6.112537 5.634323 7.698031 7.545021 7.683935 7.543807 5.552795 6.981193 6.833588 8.030912 7.975548 9.601575 2.829031 2.451798 2.431580 2.825496 1.782274 0.000000 3.649800 5.141503 8.733854 3.951172 2.596220 2.716205 3.500384 4.362352 4.602452 5.783261 5.832016 2.150136 1.105669 2.197975 5.013590 4.165868 2.740983 5.106852 4.060886 6.333105 5.057101 7.450154 6.388231 7.475688 9.920578 4.635868 4.936175 6.377251 6.442813 6.128553 6.747302 0.000000 2.746781 6.070663 9.675821 4.301176 3.296428 3.342353 2.899871 4.137179 3.480257 5.287582 4.869466 2.146581 1.100835 2.124541 5.620530 4.610068 4.005569 5.634924 5.170637 6.768554 6.032447 8.046377 7.426381 8.334508 10.730592 3.190208 3.836283 5.975914 6.007385 5.071049 5.708478 1.781955 0.000000 3.857927 2.756118 10.978067 6.794416 5.741251 2.113639 6.244978 7.069092 6.913101 8.235278 8.275584 5.339819 4.480829 3.199024 7.689362 1.107424 2.721883 2.178530 3.282053 8.707236 7.823896 9.729920 8.934576 9.834654 12.026204 7.204645 6.452468 8.257634 9.205557 9.024739 8.760104 4.522795 5.178716 0.000000 2.507224 3.449644 11.250445 6.474360 5.603093 2.108197 5.414221 6.390123 5.732508 7.346563 7.134397 4.855687 4.092340 2.562651 7.573641 1.103816 3.402784 2.198505 3.871090 8.469299 8.019679 9.646601 9.241244 9.997807 12.183358 5.985355 5.094056 7.340594 8.393986 7.921670 7.474419 4.563252 4.592437 1.805771 0.000000 4.418390 3.424672 7.711164 3.675693 2.417283 2.148094 4.030880 4.460106 5.334012 5.917910 6.388027 2.726506 2.489683 2.696080 4.392629 3.423047 1.098582 3.866694 2.160651 5.654634 4.275710 6.610808 5.463905 6.531541 8.896256 5.753937 5.458478 6.212137 6.619020 6.933456 7.216074 2.067937 3.555359 3.738530 4.238596 0.000000 4.741780 2.766233 8.999849 5.411436 4.209388 2.115807 5.576608 6.122165 6.706645 7.518683 7.895888 4.333368 3.686102 3.234908 6.049673 2.723358 1.108153 3.292676 2.180770 7.236278 5.827735 8.099669 6.856588 7.933882 10.192995 7.071267 6.615020 7.691214 8.299669 8.515369 8.623246 3.224948 4.635065 2.512058 3.719053 1.804225 0.000000 4.032482 2.126652 9.603017 5.463491 5.011369 2.763417 4.984693 5.464155 5.472366 6.263920 6.485260 4.677602 4.680796 3.531531 6.288026 2.182587 3.303462 1.110866 2.693137 6.898319 6.865495 7.954070 7.912924 8.416309 10.365105 6.153227 4.797680 5.943603 7.289487 7.459167 6.735225 5.197680 5.486732 3.097358 2.509949 4.090860 3.985756 0.000000 4.903882 2.063521 10.795269 7.037687 6.402910 3.434821 6.637344 7.180652 7.146275 8.056133 8.251126 6.124265 5.810090 4.491922 7.775983 2.188161 3.866867 1.102069 3.336035 8.453988 8.141568 9.401278 9.108478 9.704751 11.611688 7.717093 6.450808 7.742296 9.071122 9.200468 8.497160 6.123639 6.604083 2.496642 2.588303 4.897547 4.077381 1.807700 0.000000 6.049297 2.062986 7.198789 4.688655 4.012996 3.436655 5.591591 5.590484 6.831337 6.827172 7.633173 4.654567 4.817744 4.539900 4.863084 3.859074 2.188673 3.338054 1.101980 5.758342 4.657449 6.391858 5.407260 6.237250 8.255303 7.527543 6.729017 6.732732 7.518940 8.384016 8.280549 4.591715 5.915914 4.061538 4.899810 2.532098 2.492342 3.681952 4.115437 0.000000 4.892408 2.128826 7.268168 3.620001 3.160650 2.770170 4.134186 4.185358 5.224597 5.302819 6.008948 3.502810 3.940844 3.573660 4.140685 3.307438 2.180350 2.700117 1.110490 4.926908 4.473261 5.859966 5.470375 6.098464 8.175475 6.011671 5.027414 5.142004 6.122011 6.850516 6.570417 4.131234 4.990602 3.983520 4.106433 2.463244 3.094762 2.504665 3.686056 1.805668 0.000000 7.836804 7.187977 4.656003 2.718506 4.099461 7.046595 4.178288 2.803029 4.929471 2.624117 4.200890 4.763686 6.258697 6.896931 2.182584 7.987791 6.661506 7.511736 6.122436 1.093105 3.444176 2.164555 3.913135 3.430544 4.949776 5.873131 5.377101 2.435733 2.431535 4.672453 4.709987 6.652338 6.830755 8.860495 8.408618 6.091789 7.662213 6.778622 8.435475 6.233807 5.127955 0.000000 7.229795 6.065742 4.562044 2.666248 2.465429 5.540704 4.593908 4.028307 6.076371 5.281166 6.347944 3.810098 4.662633 5.658742 2.168518 6.810441 4.520544 6.827740 4.609190 3.430385 1.092045 3.922598 2.177916 3.444976 5.865836 6.632010 6.664410 5.710946 5.390829 6.605272 7.315747 4.263420 5.434245 7.240241 7.568169 3.559717 5.094813 6.708592 7.865239 4.306154 4.319992 4.338451 0.000000 10.095613 8.541385 2.793394 4.637358 5.856880 8.903760 6.511450 5.142000 7.378474 5.038707 6.600622 6.840501 8.273287 8.966027 3.436148 9.816136 8.200336 9.184721 7.477866 2.166273 3.924339 1.093790 3.451528 2.192136 2.592586 8.283599 7.841874 4.813247 4.575146 6.931385 7.066855 8.439326 8.932898 10.566369 10.399931 7.595944 9.054531 8.575052 10.046765 7.242034 6.634103 2.473071 5.016125 0.000000 9.673650 7.632715 2.561465 4.637787 4.889515 7.797267 6.826482 5.935571 8.232410 6.844956 8.177751 6.254070 7.183629 8.090403 3.444532 8.911606 6.603764 8.654355 6.312699 3.914060 2.178824 3.433367 1.094003 2.166452 4.022595 8.884579 8.816029 7.088657 6.670959 8.399883 9.054347 6.757680 7.961472 9.274686 9.764318 5.792881 7.036301 8.541790 9.590839 5.672075 6.047354 5.006842 2.531228 4.346104 0.000000 13.069343 10.642778 2.048558 7.537728 8.419969 11.396540 9.693873 8.411455 10.776506 8.585004 10.133857 9.661887 10.915868 11.686224 6.116068 12.306995 10.338620 11.641009 9.585852 5.369890 5.719051 3.964082 4.433201 3.328091 1.099734 11.611493 11.289896 8.457974 8.071657 10.360401 10.696531 10.767343 11.660812 12.835098 13.089954 9.698340 10.923015 11.273449 12.440918 8.965584 9.044111 6.046265 6.610582 3.686358 4.489612 0.000000 11.919550 9.452812 2.133391 6.547073 7.545425 10.332475 8.601828 7.293657 9.595555 7.359225 8.933471 8.699334 10.017126 10.636234 5.194639 11.139610 9.389478 10.358297 8.493460 4.231851 5.132341 2.882311 4.095985 2.777644 1.107669 10.517442 9.993101 7.061480 6.956090 9.298400 9.393190 10.012865 10.794375 11.751960 11.867072 8.853905 10.074933 9.894785 11.119606 7.982069 7.836564 4.741834 6.137639 2.388633 4.520315 1.804379 0.000000 12.186095 10.405717 2.133406 6.536606 7.608332 10.830964 8.554803 7.209232 9.499886 7.178513 8.694420 8.730844 10.094679 10.934031 5.185594 11.812492 9.947253 11.219399 9.284017 4.224536 5.126731 2.874453 4.093840 2.773444 1.107691 10.313668 10.070646 7.096497 6.542096 8.846742 9.219495 10.080944 10.736825 12.458956 12.483976 9.250393 10.670442 10.720930 12.082098 8.848967 8.587193 4.742195 6.132183 2.385359 4.520271 1.804521 1.810264 0.000000 C19H23N3O2S 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 0 334.28719999999976 AuxInfo=1/0/N:25,11,9,10,20,21,22,23,16,17,18,19,13,15,24,7,12,8,14,5,6,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1/rA:48S1OONN2NC3C3CCCC3CC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s1s6s13;s4;s6;s6;s2s16;s2s17;s15;s15;s20;s21;s3s22s23;s3;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3099849 0.1106503 0.0906258 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= 20100 NPrTT= 101169 LenC2= 16765 LenP2D= 51265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.27D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1448.76395620325 -1448.81781901514 -0.053862811889 -1449.00529912194 -0.187480106800 -1448.99521934422 0.010079777724 -1449.08107994419 -0.085860599974 -1449.08503456483 -0.003954620633 -1449.08548907734 -0.000454512515 -1449.08564434305 -0.000155265710 -1449.08567317253 -0.000028829483 -1449.08557440623 0.000098766307 -1449.08558063033 -0.000006224106 -1449.08557514844 0.000005481889 -1449.08558340222 -0.000008253773 -1449.08558359459 -0.000000192374 -1449.08558360093 -0.000000006337 -1449.08558360148 -0.000000000556 -1449.08558360163 -0.000000000145 -1449.08558360151 0.000000000115 -1449.08558360 18 1.442915700146e+03 -8.002613950554e+03 2.806227831529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 6.68D+02 1.54D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.73D+02 2.33D+00. 144 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 6.80D-01 6.74D-02. 144 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 5.72D-04 2.32D-03. 100 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 7.12D-08 1.51D-05. 10 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 5.34D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.14D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 689 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.599 -47.282 244.826 11.790 21.833 179.765 586.085 -133.136 466.883 23.721 80.544 344.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9384.500S 2017-11-20T22:48:20.000+01:00 -88.02104 -18.79881 -18.76650 -14.08164 -14.05053 -14.01744 -9.97794 -9.97084 -9.95714 -9.95600 -9.94820 -9.94770 -9.93997 -9.93654 -9.93325 -9.93305 -9.92059 -9.91988 -9.91794 -9.91399 -9.91283 -9.91168 -9.90523 -9.90013 -9.89837 -7.62295 -5.64645 -5.63981 -5.63351 -0.97446 -0.96083 -0.94214 -0.88425 -0.80564 -0.77266 -0.76435 -0.72455 -0.71381 -0.69287 -0.69081 -0.66758 -0.65530 -0.64754 -0.62900 -0.62175 -0.59492 -0.57088 -0.55684 -0.55188 -0.54068 -0.51277 -0.51032 -0.49358 -0.48540 -0.47473 -0.44527 -0.43518 -0.43285 -0.43061 -0.42669 -0.42350 -0.41903 -0.41106 -0.40461 -0.39962 -0.39036 -0.39014 -0.37929 -0.37544 -0.37421 -0.36316 -0.36191 -0.35730 -0.34960 -0.34219 -0.33463 -0.32948 -0.32891 -0.32449 -0.32054 -0.31163 -0.30471 -0.29853 -0.28754 -0.28718 -0.28545 -0.26373 -0.24044 -0.23760 -0.23431 -0.21457 -0.20506 -0.18462 -0.18255 -0.16331 -0.05933 -0.04895 -0.04726 -0.00146 0.02829 0.03748 0.04695 0.06932 0.07136 0.07382 0.07970 0.08367 0.08457 0.09502 0.09605 0.10012 0.10296 0.11341 0.11514 0.12257 0.13080 0.13624 0.13840 0.14209 0.14451 0.14849 0.14926 0.15105 0.15766 0.16191 0.16210 0.16808 0.17111 0.17273 0.17534 0.17876 0.18318 0.18702 0.19292 0.19406 0.20257 0.20437 0.21235 0.21631 0.21735 0.22417 0.22650 0.23258 0.23835 0.24345 0.25431 0.25884 0.26456 0.27162 0.27799 0.28287 0.28584 0.28739 0.28955 0.29293 0.30012 0.30101 0.31226 0.31899 0.32131 0.32878 0.32958 0.33584 0.33827 0.34126 0.34838 0.35291 0.35886 0.36540 0.37111 0.37964 0.38149 0.38517 0.38738 0.39059 0.39591 0.40265 0.40781 0.41485 0.41960 0.42064 0.42484 0.42762 0.43155 0.44287 0.45251 0.45810 0.46130 0.46641 0.47889 0.48568 0.49821 0.50618 0.50988 0.52103 0.53125 0.53793 0.54911 0.56000 0.57396 0.59061 0.60083 0.60282 0.61564 0.61676 0.62604 0.63840 0.64430 0.65799 0.66687 0.67902 0.68165 0.70100 0.71408 0.73143 0.73995 0.75197 0.76902 0.78153 0.79642 0.81291 0.84358 0.85876 0.86085 0.88059 0.89130 0.90247 0.90873 0.92343 0.93481 0.94536 0.94581 0.95660 0.96437 0.97251 0.98014 0.99028 1.00941 1.02353 1.03218 1.03433 1.04147 1.04299 1.05114 1.06509 1.07321 1.07935 1.09296 1.10841 1.12021 1.13022 1.13686 1.13995 1.14823 1.16604 1.18471 1.19177 1.19243 1.20044 1.21145 1.22660 1.23999 1.28371 1.28721 1.32160 1.36785 1.39620 1.44500 1.45344 1.48078 1.50033 1.52420 1.57179 1.69840 1.78795 5.17320 5.21419 5.22069 7.43823 22.28099 22.37066 22.45623 22.50326 22.50635 22.53903 22.54427 22.56521 22.57309 22.59352 22.60476 22.61801 22.63542 22.64498 22.66977 22.67733 22.71469 22.77497 22.79844 31.48323 31.51258 31.56853 41.51620 41.55329 191.67693 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 S O O N N N 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 -0.075664 -0.242022 -0.262800 -0.282685 -0.136616 -0.033324 0.025634 0.207629 -0.514257 -0.492071 -0.447848 0.143134 -0.572307 -0.209836 0.412844 -0.361932 -0.390192 -0.299651 -0.298514 -0.358719 -0.381935 -0.357261 -0.337837 0.324688 -0.537344 0.236813 0.241726 0.226839 0.241476 0.229300 0.222514 0.235100 0.271270 0.229542 0.256236 0.274201 0.232166 0.206288 0.224761 0.224249 0.210959 0.246476 0.284800 0.241413 0.253639 0.247290 0.221027 0.220801 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 S O O N N N C C C C C C C C C C C C C C C C C C C -0.075664 -0.242022 -0.262800 -0.282685 -0.136616 -0.033324 0.025634 0.207629 -0.035719 -0.023756 0.003966 0.143134 -0.065937 -0.209836 0.412844 0.123846 0.116174 0.131399 0.136694 -0.112243 -0.097135 -0.115847 -0.084198 0.324688 0.151775 0.00000 1.93769511e+00 2.46386552e-01 7.27229580e-01 3.48599026e+02 -4.72821628e+01 2.44826004e+02 1.17902133e+01 2.18331654e+01 1.79765401e+02 -7.8738 -2.8832 -0.0017 -0.0004 0.0009 7.4499 17.3437 24.0956 31.9292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4425 23.7760 31.9094 47.1183 51.4493 58.1763 83.8005 87.6674 110.9386 130.3221 144.8959 154.4322 175.0067 197.9586 215.9690 235.7719 253.2668 277.7163 279.4097 296.0002 321.3090 347.8938 369.2409 400.7134 405.6636 410.3566 416.7013 439.9292 465.8542 484.7619 515.6589 521.5843 552.9669 578.4672 588.2659 605.5077 624.0605 634.3445 646.0285 668.2264 713.0896 725.2919 740.0055 771.1108 797.8285 801.3917 826.5111 830.5891 833.2141 841.6429 850.2249 894.8112 896.0514 904.9301 926.2756 944.4227 974.6376 987.1218 994.4920 1003.3420 1009.7360 1018.7949 1037.6893 1043.4390 1045.7303 1057.1337 1070.5928 1095.0599 1109.4541 1111.7258 1117.4456 1135.7292 1143.4261 1155.5475 1176.0268 1176.4334 1187.6736 1189.9493 1201.7084 1204.6008 1228.4167 1245.6451 1256.5637 1264.9115 1274.4164 1279.9520 1290.3339 1300.2393 1303.9702 1318.1013 1327.0700 1339.0476 1346.5670 1363.9860 1369.4377 1381.4709 1423.8530 1435.6789 1438.0930 1448.0487 1449.0885 1456.6870 1457.4438 1461.4578 1467.1032 1468.7200 1470.3705 1472.8541 1478.5185 1480.8833 1507.1183 1514.1558 1550.3445 1590.1468 1629.2940 2957.9248 2963.0681 2966.9889 2968.3602 2988.1156 2991.7630 2996.3668 3009.2763 3013.5971 3036.9452 3045.1798 3052.4026 3063.6988 3080.6574 3088.1932 3090.9035 3092.7274 3116.1504 3126.3777 3155.7605 3162.6395 3178.0113 3188.9376 6.0636 5.0358 3.7908 4.6927 4.5895 5.7763 4.9783 3.8617 3.4870 2.4929 3.7098 2.7802 3.5623 2.8155 3.2915 1.3694 3.0802 5.8533 3.4318 3.0259 3.8241 4.4377 3.3772 4.4123 2.3693 3.6622 3.0862 2.7478 4.1036 3.5461 4.3015 2.5966 3.7154 3.4175 5.1262 2.8946 6.8271 6.5804 3.7636 3.4801 2.3275 3.6735 5.7364 5.9759 4.4563 1.3581 2.5568 1.6769 3.0058 1.5440 5.6804 1.6248 2.2303 2.5297 1.3678 2.3925 1.3386 8.6844 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