Gaussian 09 GINC-KIMIK2023 CBGUSER 000283619 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:16.3,17.3,20.1,21.1/rA:53O1O1NNCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21480.inp" -scrdir="/scratch/" chk=000283619.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283619 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 16 16 14 14 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 5 7 8 6 7 9 6 22 23 24 25 26 27 10 11 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 20 44 45 21 46 47 48 49 50 51 52 53 1.2172 1.2172 1.497 1.4932 1.4187 1.497 1.4932 1.4187 1.5386 1.1111 1.113 1.1111 1.113 1.1165 1.1165 1.5129 1.5129 1.5348 1.1099 1.1095 1.5348 1.1099 1.1095 1.5325 1.1095 1.1095 1.5325 1.1095 1.1095 1.5347 1.1071 1.107 1.5347 1.107 1.1071 1.5351 1.1074 1.1074 1.5351 1.1074 1.1074 1.527 1.1076 1.1076 1.527 1.1076 1.1076 1.0961 1.0961 1.0957 1.0961 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 7 3 3 3 6 6 22 4 4 4 5 5 24 3 3 3 4 4 26 1 1 3 2 2 4 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 14 14 14 18 18 40 15 15 15 19 19 42 16 16 16 20 20 44 17 17 17 21 21 46 18 18 18 48 48 49 19 19 19 51 51 52 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 8 8 7 9 9 6 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 3 10 10 4 11 11 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 109.6114 118.7497 123.264 109.6076 118.7458 123.2605 105.3664 108.2662 110.9104 112.1192 112.8705 107.2631 105.3675 108.2655 110.9104 112.119 112.8699 107.2634 106.0563 111.9131 108.804 108.8017 111.9154 109.3466 118.7833 124.9043 116.1016 118.7832 124.9041 116.1017 110.6786 110.0569 110.0714 109.823 109.8463 106.2696 110.6791 110.0544 110.0733 109.8233 109.8466 106.2691 111.4766 109.5666 109.622 110.5133 110.5419 104.915 111.4766 109.5665 109.6223 110.5134 110.5417 104.915 111.0926 110.0832 110.1058 109.749 109.7476 105.933 111.0927 110.1058 110.0831 109.7477 109.749 105.933 111.5018 109.9918 109.9872 109.8001 109.7979 105.5941 111.5018 109.9919 109.9871 109.8 109.798 105.5941 111.6363 109.9022 109.9002 109.678 109.6779 105.8835 111.6363 109.9023 109.9001 109.6781 109.6778 105.8834 111.6376 111.6387 111.2136 107.3125 107.4013 107.4023 111.6377 111.6386 111.2136 107.3125 107.4013 107.4023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 3 3 3 22 22 22 23 23 23 1 1 1 3 3 3 2 2 2 4 4 4 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 6 22 23 6 22 23 4 26 27 4 26 27 1 10 1 10 5 24 25 5 24 25 3 26 27 3 26 27 2 11 2 11 4 24 25 4 24 25 4 24 25 12 28 29 12 28 29 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 20 44 45 20 44 45 20 44 45 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -16.7312 103.3959 -139.1752 132.5427 -107.3301 10.0988 6.6008 125.1079 -113.949 -141.0059 -22.4988 98.4443 14.1351 -170.8802 158.993 -26.0223 -16.7597 103.3676 -139.2036 132.4947 -107.378 10.0508 6.6459 -113.8999 125.1571 -140.94 98.5142 -22.4288 14.1439 -170.8739 158.9792 -26.0386 20.1267 -97.4264 141.3012 -97.4265 145.0204 23.7479 141.3009 23.7478 -97.5247 2.0633 123.6422 -119.5545 -172.5758 -50.997 65.8064 2.0354 123.6133 -119.5843 -172.6011 -51.0232 65.7792 -179.4301 57.921 -56.7064 58.8534 -63.7955 -178.4229 -57.6798 179.6713 65.0439 -179.4378 57.9134 -56.7141 58.8484 -63.8005 -178.428 -57.6846 179.6666 65.039 -179.9255 -58.1469 58.2824 -57.8212 63.9574 -179.6134 57.8796 179.6582 -63.9126 -179.9261 58.2816 -58.1476 -57.822 -179.6143 63.9565 57.8788 -63.9136 179.6573 -179.9955 -57.9397 57.9548 58.0312 -179.9131 -64.0185 -57.9947 64.0611 179.9556 -179.9956 -57.9399 57.9546 -57.9946 64.0611 179.9556 58.0312 -179.9131 -64.0186 -179.9891 58.0814 -58.0612 57.8446 -64.0848 179.7725 -57.8302 -179.7597 64.0977 -179.9892 58.0812 -58.0614 57.8445 -64.0851 179.7723 -57.8303 -179.7599 64.0975 60.0511 -60.0669 179.9911 -177.8903 61.9917 -57.9503 -62.0049 177.8771 57.9352 60.0509 -60.0671 179.991 -177.8903 61.9917 -57.9503 -62.0049 177.8771 57.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 13181 LenP2D= 39570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.04D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00145 0.00260 0.00302 0.00303 0.00306 0.00307 0.00314 0.00336 0.00352 0.00409 0.00409 0.00466 0.00480 0.00596 0.00743 0.01434 0.01546 0.03205 0.03271 0.03363 0.03403 0.03406 0.03465 0.03470 0.03473 0.03488 0.03489 0.03494 0.04122 0.04212 0.04375 0.04765 0.04769 0.04778 0.04791 0.04805 0.04814 0.04826 0.04879 0.05350 0.05398 0.05444 0.05482 0.05482 0.05562 0.05567 0.05570 0.05892 0.07022 0.07379 0.08113 0.08241 0.08336 0.08337 0.08352 0.08357 0.08362 0.08386 0.08399 0.08442 0.08461 0.09389 0.09400 0.09739 0.10610 0.12107 0.12211 0.12221 0.12222 0.12243 0.12244 0.12289 0.12290 0.12916 0.12974 0.15984 0.16000 0.16000 0.16000 0.16001 0.16064 0.21846 0.21879 0.21897 0.21901 0.21902 0.21907 0.21911 0.21913 0.22225 0.22395 0.23125 0.23396 0.24264 0.24999 0.25003 0.25026 0.26093 0.27601 0.28950 0.28957 0.28986 0.28992 0.29052 0.29116 0.29193 0.29556 0.29706 0.30560 0.30782 0.31062 0.31124 0.31637 0.31925 0.32127 0.32285 0.32386 0.32484 0.32541 0.32602 0.32617 0.32633 0.32651 0.32652 0.32656 0.32679 0.32807 0.32856 0.32856 0.32857 0.32861 0.32879 0.32881 0.32882 0.32898 0.32908 0.32915 0.32916 0.32997 0.33117 0.34099 0.34117 0.34118 0.34119 0.34159 0.34187 0.34896 0.40866 0.42664 0.45735 0.83706 0.96651 RFO step: Lambda=-7.75744398D-09. 1 2 3 0.00152845 0.00000169 0.00000000 0.00000133 0.00000008 0.00000008 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 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 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1.89882 1.91925 1.91436 1.84997 1.96368 1.91418 1.89883 1.91925 1.91436 1.84997 1.96476 1.90460 1.90339 1.91916 1.92265 1.84534 1.96476 1.90460 1.90339 1.91916 1.92265 1.84534 1.96881 1.91470 1.91328 1.90414 1.90447 1.85492 1.96881 1.91329 1.91470 1.90447 1.90414 1.85492 1.97909 1.90735 1.90717 1.90677 1.90628 1.85295 1.97909 1.90735 1.90717 1.90677 1.90628 1.85295 1.97072 1.90614 1.90554 1.91135 1.91184 1.85463 1.97072 1.90614 1.90554 1.91134 1.91184 1.85463 1.93676 1.93672 1.94713 1.87735 1.88159 1.88149 1.93676 1.93672 1.94713 1.87735 1.88159 1.88149 -0.41687 1.66750 -2.53655 2.71981 -1.47901 0.60012 0.16834 2.26394 -1.90865 -2.96809 -0.87249 1.23810 0.01551 -3.11891 -3.13173 0.01703 -0.41685 1.66752 -2.53653 2.71983 -1.47899 0.60014 0.16831 -1.90868 2.26391 -2.96812 1.23807 -0.87253 0.01547 -3.11889 -3.13177 0.01705 0.48138 -1.59026 2.54545 -1.59026 2.62128 0.47380 2.54545 0.47380 -1.67367 0.12828 2.27036 -1.99664 -3.02068 -0.87861 1.13758 0.12821 2.27028 -1.99672 -3.02081 -0.87875 1.13744 -3.12136 1.02601 -0.98195 1.02260 -1.11322 -3.12118 -1.00528 -3.14110 1.13412 -3.12141 1.02596 -0.98200 1.02257 -1.11325 -3.12121 -1.00532 -3.14114 1.13409 -3.13632 -1.00975 1.02088 -1.00874 1.11784 -3.13472 1.01832 -3.13829 -1.10766 -3.13635 1.02085 -1.00978 -1.00876 -3.13475 1.11781 1.01829 -1.10769 -3.13832 3.13764 -1.01389 1.00674 1.00511 3.13677 -1.12578 -1.01460 1.11706 3.13770 3.13763 -1.01390 1.00673 -1.01461 1.11705 3.13769 1.00510 3.13676 -1.12579 -3.13999 1.01223 -1.00883 1.01121 -1.11975 -3.14081 -1.00861 -3.13957 1.12255 -3.14000 1.01223 -1.00884 1.01121 -1.11975 -3.14082 -1.00861 -3.13957 1.12255 1.04272 -1.04354 3.14125 -3.11244 1.08449 -1.01390 -1.08490 3.11203 1.01364 1.04273 -1.04353 3.14126 -3.11242 1.08450 -1.01389 -1.08489 3.11203 1.01365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.007263 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.582425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 9 5 7 8 6 7 9 6 22 23 24 25 26 27 10 11 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 20 44 45 21 46 47 48 49 50 51 52 53 1.27 1.27 1.4835 1.4758 1.3887 1.4835 1.4758 1.3887 1.542 1.1068 1.1011 1.1068 1.1011 1.1105 1.1105 1.5359 1.5359 1.5405 1.1102 1.1114 1.5405 1.1102 1.1114 1.5443 1.1068 1.1058 1.5443 1.1068 1.1058 1.5453 1.1109 1.111 1.5453 1.111 1.1109 1.5457 1.1099 1.1101 1.5457 1.1099 1.1101 1.544 1.1094 1.1094 1.544 1.1094 1.1094 1.1065 1.1064 1.1056 1.1065 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 7 3 3 3 6 6 22 4 4 4 5 5 24 3 3 3 4 4 26 1 1 3 2 2 4 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 14 14 14 18 18 40 15 15 15 19 19 42 16 16 16 20 20 44 17 17 17 21 21 46 18 18 18 48 48 49 19 19 19 51 51 52 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 8 8 7 9 9 6 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 3 10 10 4 11 11 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 111.8441 122.042 126.1132 111.8445 122.0418 126.113 102.8036 110.6673 109.3781 111.7181 113.9814 108.2077 102.8033 110.6673 109.3783 111.7182 113.9813 108.2077 102.694 110.7565 112.2837 112.284 110.7563 108.0763 120.6616 123.1956 116.1415 120.6618 123.1958 116.1411 112.5139 109.6754 108.7953 109.9646 109.6832 105.9925 112.5141 109.6751 108.795 109.9648 109.6832 105.9925 112.5717 109.1283 109.0552 109.9586 110.1602 105.7303 112.5718 109.1286 109.0549 109.9587 110.16 105.7302 112.8051 109.7053 109.6197 109.0996 109.1191 106.2792 112.8052 109.6195 109.7054 109.1188 109.0998 106.2792 113.3924 109.2841 109.2737 109.2487 109.2217 106.1663 113.3924 109.284 109.2739 109.2486 109.2217 106.1663 112.913 109.2125 109.1798 109.5132 109.5407 106.2629 112.9131 109.2124 109.1799 109.5129 109.5409 106.2629 110.9677 110.9658 111.5628 107.5642 107.8075 107.8015 110.9678 110.9658 111.5627 107.5642 107.8074 107.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 3 3 3 22 22 22 23 23 23 1 1 1 3 3 3 2 2 2 4 4 4 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 46 46 46 47 47 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 4 26 27 4 26 27 1 10 1 10 5 24 25 5 24 25 3 26 27 3 26 27 2 11 2 11 4 24 25 4 24 25 4 24 25 12 28 29 12 28 29 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 20 44 45 20 44 45 20 44 45 21 46 47 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 -23.8804 95.5458 -145.3312 155.8332 -84.7406 34.3824 9.6437 129.713 -109.3622 -170.0558 -49.9865 70.9383 0.8864 -178.7005 -179.4426 0.9704 -23.8792 95.547 -145.3299 155.8339 -84.7398 34.3833 9.642 -109.3643 129.7108 -170.057 70.9366 -49.9882 0.8889 -178.702 -179.4406 0.9685 27.5773 -91.1157 145.8392 -91.1157 150.1914 27.1462 145.8392 27.1462 -95.8989 7.3568 130.0905 -114.3932 -173.0678 -50.3341 65.1822 7.3479 130.0819 -114.402 -173.0726 -50.3386 65.1774 -178.7659 58.861 -56.1876 58.6631 -63.7101 -178.7586 -57.5217 -179.8949 65.0566 -178.7662 58.8602 -56.1883 58.6627 -63.7109 -178.7595 -57.5222 -179.8958 65.0556 -179.6656 -57.8201 58.5252 -57.7616 64.0839 -179.5708 58.3795 -179.775 -63.4296 -179.6698 58.5215 -57.8238 -57.7651 -179.5739 64.0808 58.376 -63.4328 -179.7781 179.8061 -58.0602 57.7148 57.6194 179.7532 -64.4719 -58.1025 64.0312 179.8062 179.8068 -58.0597 57.7153 -58.1022 64.0313 179.8063 57.6197 179.7532 -64.4718 -179.9025 58.0027 -57.7958 57.9441 -64.1507 -179.9492 -57.7822 -179.877 64.3244 -179.9045 58.001 -57.7974 57.9424 -64.1521 -179.9506 -57.7839 -179.8784 64.3232 59.7367 -59.7965 179.9746 -178.3375 62.1293 -58.0996 -62.167 178.2998 58.0708 59.7379 -59.7954 179.9757 -178.3365 62.1302 -58.0987 -62.1661 178.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:16.3,17.3,20.1,21.1/rA:53O1O1NNCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387557 0.0786417 0.0646159 -9.99919 -9.98433 -9.93798 -9.93790 -9.91002 -9.91002 -9.88966 -9.88965 -9.88787 -9.88787 -9.88567 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 -0.0002 3.7144 0.0035 3.7144 -149.7238 -138.7947 -129.2539 -0.0017 4.1419 -0.0076 -10.4664 0.4628 10.0036 -0.0017 4.1419 -0.0076 -0.0020 -75.6378 0.0112 0.0047 53.3600 0.0601 -0.0103 -23.3263 0.0158 -14.5862 -18499.3449 -4007.2695 -287.8076 -0.0694 35.1344 -0.0206 -0.0887 3.7889 -0.0323 -3974.0477 -2987.0138 -715.8676 -0.1219 34.4639 0.0291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:16.3,17.3,20.1,21.1/rA:53O1O1NNCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2886975 0.0834445 0.0653021 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= 249 249 249 249 249 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 13251 LenP2D= 39622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.18D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -925.136324648531 -925.047399011033 0.088925637498 -925.508224109751 -0.460825098718 -925.470418542730 0.037805567021 -925.659952403449 -0.189533860719 -925.726280299310 -0.066327895861 -925.727196349346 -0.000916050036 -925.727336591277 -0.000140241931 -925.727339498618 -0.000002907341 -925.727591524430 -0.000252025811 -925.727591933495 -0.000000409066 -925.727591806545 0.000000126951 -925.727592097022 -0.000000290478 -925.727592111042 -0.000000014019 -925.727592111450 -0.000000000408 -925.727592111485 -0.000000000035 -925.727592111511 -0.000000000027 -925.727592112 17 9.215067167138e+02 -5.367596337819e+03 1.913636486388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.23171651e-05 1.46136488e+00 1.35951355e-03 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 8 8 7 7 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 1 1 1 0.052730902 -0.049338752 -0.002560963 -0.052733746 -0.049337632 0.002471174 -0.004989022 -0.001797795 0.022317545 0.004991294 -0.001770902 -0.022333648 0.003709688 -0.003117385 -0.009884204 -0.003707971 -0.003131055 0.009884082 0.000002388 0.006852878 0.000013094 -0.057700133 0.034295975 -0.005855539 0.057693413 0.034287845 0.005933539 0.003937660 0.004834870 0.001041673 -0.003938697 0.004838869 -0.001040140 -0.000848063 -0.001623413 0.000409428 0.000848731 -0.001623916 -0.000404371 0.002498643 -0.004832853 -0.000788452 -0.002498888 -0.004832824 0.000777176 -0.002506643 0.004638693 0.000611357 0.002506891 0.004637817 -0.000601581 0.000994343 0.000145966 -0.000028885 -0.000994979 0.000147815 0.000028389 0.003392995 0.005216074 0.000619464 -0.003392430 0.005216772 -0.000617068 -0.001400804 -0.000805498 0.003738904 -0.002710574 0.007262452 -0.001837845 0.001403036 -0.000801354 -0.003738751 0.002712455 0.007267257 0.001846037 0.002119955 -0.001219011 -0.007111451 -0.002117035 -0.001234584 0.007112090 -0.001143418 -0.001274968 0.000975062 0.000126311 0.000339178 0.000305390 0.001142657 -0.001274172 -0.000977741 -0.000129492 0.000338941 -0.000302340 -0.001378102 0.001537476 0.000832525 -0.001329197 0.001849418 -0.000527582 0.001379571 0.001539501 -0.000830857 0.001327310 0.001847874 0.000530021 -0.000079987 0.000822402 -0.002103608 -0.000101959 0.000193239 0.002329434 0.000104747 0.000196391 -0.002328540 0.000077395 0.000819004 0.002104604 -0.000231738 -0.000119939 0.001943900 -0.000237420 0.000405057 -0.001901300 0.000234387 -0.000117269 -0.001943554 0.000235081 0.000402889 0.001901555 -0.000674465 -0.000648841 0.001208317 -0.000722142 -0.000350909 -0.001295298 0.000676561 -0.000647864 -0.001208513 0.000720432 -0.000352885 0.001295241 0.001823496 -0.002419608 -0.006017120 0.001942166 -0.003882628 0.005148037 0.002758888 0.006462128 0.000775869 -0.001830878 -0.002427691 0.006011583 -0.001935574 -0.003876004 -0.005155411 -0.002758037 0.006462972 -0.000770728 0.057700133 0.011703324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.746713523159 -925.746721562625 -0.000008039466 -925.746721438041 0.000000124583 -925.746721585533 -0.000000147491 -925.746721597008 -0.000000011475 -925.746721598439 -0.000000001432 -925.746721598497 -0.000000000058 -925.746721598505 -0.000000000008 -925.746721599 8 9.209299560788e+02 -5.349074922511e+03 1.904595881213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.732563 -18.732563 -14.043192 -14.043190 -10.002293 -10.002292 -9.995181 -9.946855 -9.946773 -9.914089 -9.914089 -9.891386 -9.891384 -9.891192 -9.891192 -9.888822 -9.888821 -9.886652 -9.886652 -9.879351 -9.879350 -0.956174 -0.945493 -0.901354 -0.827971 -0.736921 -0.731921 -0.720391 -0.702284 -0.697838 -0.664708 -0.655433 -0.639125 -0.606253 -0.583979 -0.569418 -0.539408 -0.525259 -0.515472 -0.513294 -0.513220 -0.496196 -0.474394 -0.452521 -0.439928 -0.433482 -0.428441 -0.418593 -0.409927 -0.405063 -0.400603 -0.392208 -0.382873 -0.379453 -0.377297 -0.365038 -0.364673 -0.358395 -0.353750 -0.352378 -0.339421 -0.338028 -0.332394 -0.331698 -0.324900 -0.320514 -0.306384 -0.302696 -0.301979 -0.301048 -0.284116 -0.284104 -0.282615 -0.282454 -0.274301 -0.274266 -0.272593 -0.272351 -0.217865 -0.211924 -0.207213 -0.198979 -0.030471 -0.022393 0.046641 0.053909 0.069379 0.074926 0.079576 0.083366 0.088467 0.090029 0.100502 0.103618 0.106497 0.115379 0.116040 0.124023 0.126339 0.135894 0.136250 0.140582 0.144891 0.147181 0.147809 0.149363 0.149805 0.157303 0.163975 0.170616 0.171627 0.175388 0.177429 0.179407 0.179631 0.182414 0.186524 0.188004 0.191579 0.191867 0.201921 0.205632 0.210409 0.211947 0.215396 0.220598 0.224196 0.227134 0.227890 0.236276 0.237433 0.240949 0.246818 0.247013 0.251061 0.259359 0.265534 0.269250 0.271489 0.271992 0.279213 0.279331 0.289861 0.293867 0.304946 0.305017 0.309683 0.316888 0.320021 0.324453 0.330158 0.335511 0.343034 0.345889 0.350822 0.355286 0.357415 0.359599 0.375513 0.390286 0.392278 0.396355 0.402776 0.404779 0.411322 0.425452 0.431584 0.441242 0.453133 0.458132 0.473104 0.475982 0.481650 0.491153 0.492916 0.497391 0.505658 0.507693 0.511704 0.514451 0.519268 0.541207 0.542692 0.557310 0.574217 0.620256 0.630694 0.643358 0.676753 0.711003 0.716418 0.731306 0.732436 0.791905 0.800645 0.817079 0.817800 0.835639 0.845498 0.853755 0.873463 0.874366 0.891028 0.896032 0.916182 0.921853 0.938907 0.945031 0.946855 0.957195 0.982178 0.982213 0.989969 0.990091 0.999485 1.002006 1.006521 1.014389 1.041839 1.041992 1.082441 1.082672 1.084348 1.084362 1.092234 1.097700 1.112401 1.115907 1.128022 1.137778 1.141282 1.148089 1.153451 1.160487 1.182838 1.185210 1.189918 1.195529 1.212946 1.227745 1.233513 1.238464 1.286974 1.291420 1.330687 1.375371 1.386155 1.459107 1.476380 1.538544 1.552851 1.681029 1.689124 22.407403 22.430717 22.486716 22.522763 22.525567 22.531804 22.578086 22.578827 22.610920 22.619922 22.620320 22.655689 22.657029 22.679967 22.681405 22.688155 22.690037 31.504247 31.516506 41.556232 41.560854 29.117654 29.117731 22.045163 22.045364 15.957875 15.957951 15.959304 15.958820 15.957035 15.955985 15.956004 15.957858 15.958044 15.957858 15.957858 15.958912 15.958948 15.958224 15.958251 15.957703 15.957718 2.193385 2.463680 2.167484 2.239040 1.392002 1.346160 1.416094 1.381117 1.453602 1.693733 1.425920 1.538347 1.494763 1.448815 1.515312 1.342494 1.426319 1.371039 1.178131 1.167614 1.867556 1.067196 1.367298 1.231760 0.866134 0.909817 1.315031 0.940286 0.957341 1.631260 1.267099 1.117533 1.130563 1.087779 1.028177 1.196809 1.403335 1.528314 1.376007 1.445029 1.449520 1.662147 1.456893 1.314526 1.181820 1.300388 1.377390 1.253588 1.268397 1.077951 1.088529 1.199708 1.201605 1.017052 1.016824 1.471302 1.472421 1.992508 1.942528 2.363250 2.357001 2.048216 2.128385 1.089730 1.617024 1.707643 1.066612 1.209453 1.199354 0.961522 0.946530 1.163708 1.136143 1.319420 1.266964 1.153324 1.259193 1.178803 1.176991 1.317085 1.191619 1.295597 1.233341 1.096893 1.230757 1.038044 1.431719 1.243181 1.375563 1.048391 1.344925 1.334561 0.825119 0.944033 1.537335 1.191280 1.197805 1.237241 1.172354 1.191905 1.569630 1.211143 1.295721 1.358632 1.479958 1.305591 1.501845 1.433714 1.588792 1.497651 1.415536 1.596499 1.892708 1.608812 1.638288 1.658217 1.575582 1.484687 2.038233 1.305513 1.296634 1.257032 1.166542 1.213242 1.071849 1.310863 1.971018 1.748084 1.355133 1.520280 1.628422 1.560903 1.736593 1.643223 1.907135 1.683148 1.513790 1.268603 1.652168 2.095397 2.217944 1.929813 1.929809 1.770162 2.158998 2.374302 1.981519 2.539304 2.449126 2.034294 2.715205 1.692657 2.144079 2.483828 1.906039 2.608334 2.212896 2.367248 2.733993 2.334181 2.194252 2.147079 2.164469 1.786545 1.966558 2.006998 2.233476 2.104474 2.188164 2.272963 2.341481 2.405100 2.549549 2.779881 2.555821 2.617324 2.581586 3.045912 3.091211 2.883833 2.919143 2.859116 2.748523 2.971374 3.084583 3.039658 3.000375 3.092492 2.869976 2.590361 2.930312 3.045234 2.955736 2.570883 3.076459 3.049966 2.624620 2.710911 3.017058 2.572006 2.596098 2.602531 2.589593 2.738360 2.622128 2.643045 2.642400 2.563730 2.622128 2.601866 2.611923 2.615304 2.578000 2.654885 2.749877 2.564871 2.637621 2.746075 2.714160 2.691205 2.769283 2.774434 2.966134 2.946747 2.965152 2.866234 3.295619 3.284701 3.179150 3.240081 5.166537 5.173486 57.405532 57.406883 57.401853 57.413030 57.414677 57.405002 57.411879 57.412073 57.385992 57.398890 57.403157 57.385887 57.385844 57.378404 57.377833 57.373236 57.374721 80.071712 80.073812 105.845151 105.844813 9.209299560788D+02 PT5722.300S 2018-03-27T05:30:13.000+02:00 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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 1.13242 0.85927 0.96896 0.84274 1.21565 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|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 1.13252 0.85920 0.97131 0.86788 1.16773 1.17647 1.03254 0.34617 0.33511 0.38545 1.13252 0.85920 0.97131 0.86788 1.16771 1.17649 1.03253 0.34616 0.33512 0.38545 1.15920 0.83103 0.82115 0.69127 0.95708 0.93338 1.19040 0.07014 0.09494 0.43497 1.15920 0.83103 0.82115 0.69127 0.95707 0.93337 1.19041 0.07014 0.09492 0.43499 1.17431 0.81425 0.73507 0.63348 0.89569 0.79020 0.95367 0.08273 0.08007 0.21419 1.17431 0.81425 0.73507 0.63348 0.89570 0.79019 0.95368 0.08273 0.08005 0.21420 1.17435 0.81428 0.74232 0.63416 0.75624 0.87326 0.97784 0.01539 0.06058 0.21102 1.17455 0.81412 0.78763 0.25185 0.83247 0.90915 0.73562 0.03158 0.08659 0.16918 1.17455 0.81412 0.78763 0.25185 0.83247 0.90916 0.73561 0.03158 0.08659 0.16918 1.17426 0.81414 0.72360 0.65914 0.90255 0.86200 0.91466 0.11791 0.13380 0.21197 1.17426 0.81414 0.72360 0.65914 0.90255 0.86200 0.91467 0.11790 0.13379 0.21196 1.17428 0.81420 0.72256 0.62798 0.85116 0.87958 0.93064 0.07558 0.07325 0.23154 1.17428 0.81420 0.72256 0.62799 0.85116 0.87957 0.93064 0.07558 0.07324 0.23156 1.17431 0.81422 0.72291 0.62087 0.87319 0.86900 0.90969 0.09591 0.10084 0.17876 1.17431 0.81422 0.72291 0.62087 0.87319 0.86899 0.90969 0.09591 0.10084 0.17876 1.17431 0.81424 0.72485 0.61274 0.86570 0.87088 0.91402 0.09199 0.08392 0.19873 1.17431 0.81424 0.72485 0.61274 0.86570 0.87088 0.91403 0.09199 0.08391 0.19874 1.17431 0.81428 0.72428 0.60769 0.86679 0.86829 0.91370 0.07756 0.11724 0.19223 1.17431 0.81428 0.72428 0.60769 0.86679 0.86829 0.91370 0.07756 0.11723 0.19224 1.17426 0.81436 0.72496 0.68450 0.86803 0.91519 0.91580 0.14123 0.22534 0.23156 1.17426 0.81436 0.72496 0.68450 0.86803 0.91519 0.91580 0.14123 0.22534 0.23156 0.51334 0.24497 0.50850 0.22092 0.51334 0.24497 0.50850 0.22092 0.51479 0.24684 0.51479 0.24684 0.51104 0.26822 0.50853 0.26204 0.51104 0.26822 0.50853 0.26204 0.51193 0.27379 0.51144 0.26285 0.51193 0.27379 0.51144 0.26285 0.51375 0.30423 0.51352 0.30353 0.51352 0.30353 0.51375 0.30423 0.51321 0.29500 0.51322 0.29643 0.51321 0.29500 0.51322 0.29643 0.51416 0.29210 0.51419 0.29275 0.51416 0.29210 0.51419 0.29275 0.51083 0.27860 0.51083 0.27817 0.51139 0.27337 0.51083 0.27860 0.51083 0.27817 0.51139 0.27337 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 O O N N 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 H H H -0.274388 -0.274388 -0.183552 -0.183552 -0.373646 -0.373644 -0.259424 0.207251 0.207251 -0.514024 -0.514016 -0.380760 -0.380762 -0.359693 -0.359693 -0.351398 -0.351398 -0.356376 -0.356376 -0.695235 -0.695235 0.241692 0.270580 0.241693 0.270578 0.238365 0.238362 0.220742 0.229434 0.220743 0.229427 0.214278 0.225714 0.214285 0.225707 0.182020 0.182951 0.182947 0.182023 0.191793 0.190353 0.191791 0.190355 0.193734 0.193062 0.193732 0.193063 0.210574 0.211003 0.215238 0.210575 0.211002 0.215238 0.00000 4.22063318e-05 1.44369455e+00 1.13173621e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 3.6695 0.0003 3.6695 -156.4661 -139.6231 -128.3480 0.0000 4.4028 -0.0009 -14.9871 1.8560 13.1311 0.0000 4.4028 -0.0009 -0.0038 -61.3549 0.0109 -0.0054 83.2786 0.0154 -0.0060 -20.1995 0.0032 -12.5423 -17528.4650 -4704.8558 -248.4801 0.0954 63.5782 0.1250 -0.1705 -37.5994 -0.1734 -3990.6138 -2817.8440 -829.3478 -0.0923 23.8366 0.0436 0 -925.7467216 7.532E-9 5.092E-6 -11.1425253,1.3798944,9.7626309,-0.0000336,3.2733995,-0.0006469 C01 [X(C17H32N2O2)] 0.0000422 1.4436946 0.0001132 @ -0.000005289 -0.000000813 -0.000000983 0.000006124 -0.000000972 -0.000002370 -0.000018831 0.000007010 0.000002256 0.000018715 0.000006633 -0.000003755 0.000000772 -0.000001375 -0.000009743 0.000000325 0.000000051 0.000009636 -0.000000209 0.000019830 -0.000001142 0.000005095 -0.000015198 0.000004034 -0.000005954 -0.000013339 0.000005057 -0.000004676 0.000023770 -0.000004043 0.000003836 0.000023569 0.000001566 0.000004669 -0.000001710 -0.000001180 -0.000004383 -0.000002165 0.000001465 -0.000003360 -0.000006187 -0.000001790 0.000003443 -0.000005893 0.000001407 0.000003118 0.000005843 0.000004943 -0.000003221 0.000005476 -0.000004352 -0.000001926 -0.000004805 -0.000002667 0.000001997 -0.000004439 0.000002082 0.000001748 0.000001059 0.000002415 -0.000001861 0.000001225 -0.000001701 -0.000000786 -0.000008129 0.000004180 -0.000001116 -0.000006718 0.000002733 0.000000845 -0.000008105 -0.000004139 0.000001314 -0.000006333 -0.000002733 0.000001309 0.000000333 0.000000052 -0.000001473 0.000000759 0.000000338 -0.000000628 -0.000000002 0.000003423 0.000002382 -0.000008249 0.000001796 0.000000404 -0.000000526 -0.000003413 -0.000002710 -0.000007010 -0.000002215 -0.000004037 -0.000002176 0.000003280 0.000000837 0.000001985 0.000000386 0.000004592 -0.000002373 -0.000003750 -0.000001208 0.000001871 -0.000000460 0.000001357 0.000002419 -0.000000495 -0.000000218 0.000001738 0.000001374 0.000000091 0.000002051 -0.000001513 -0.000001549 0.000002287 0.000000524 -0.000001435 -0.000000108 0.000001323 -0.000000257 -0.000002298 -0.000000846 0.000001509 -0.000000284 -0.000001339 0.000000528 -0.000002348 0.000000483 0.000000592 0.000002489 0.000001566 -0.000000138 0.000000097 -0.000000071 -0.000000491 0.000002540 -0.000001546 -0.000000242 0.000000121 0.000000027 -0.000000462 0.000000192 0.000000243 0.000000410 -0.000001049 0.000001150 -0.000000980 0.000000111 0.000001378 0.000000602 0.000000053 -0.000000360 -0.000000207 -0.000001116 -0.000001173 0.000001031 0.000000207 -0.000001333 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:16.3,17.3,20.1,21.1/rA:53O1O1NNCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000283619 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:16.3,17.3,20.1,21.1/rA:53O1O1NNCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21248.inp" -scrdir="/scratch/" chk=000283619-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283619 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 16 16 14 14 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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| 0.000022 0.000006 0.023149 0.006827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.536753e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.8023399994 274 632 274 82 82 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 53 53 53 1.00e+00 60 F C17H32N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,18,19,16,17,14,15,12,13,10,11,5,6,7,8,9,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:16.3,17.3,20.1,21.1/rA:53O1O1NNCCCC3C3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s2s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2886975 0.0834445 0.0653021 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= 18145 NPrTT= 89790 LenC2= 13251 LenP2D= 39622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.18D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 249 249 249 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -925.149738474569 -924.915259078778 0.234479395790 -925.523844943324 -0.608585864546 -925.561774627933 -0.037929684609 -925.694159603368 -0.132384975435 -925.741785648555 -0.047626045187 -925.746554352279 -0.004768703724 -925.746691116633 -0.000136764353 -925.746697454252 -0.000006337619 -925.746720232969 -0.000022778717 -925.746720291046 -0.000000058078 -925.746720432523 -0.000000141476 -925.746720647459 -0.000000214936 -925.746720662426 -0.000000014967 -925.746720662716 -0.000000000290 -925.746720662729 -0.000000000014 -925.746720662766 -0.000000000036 -925.746720663 17 9.209299506786e+02 -5.349074868401e+03 1.904595857061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135461. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 2.68D+02 7.86D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.55D+02 2.99D+00. 159 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.27D-01 5.39D-02. 156 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 9.35D-05 7.32D-04. 63 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 6.74D-09 6.06D-06. 4 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.55D-13 7.20D-08. 1 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.66D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 701 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.431 0.000 210.890 1.701 0.001 148.369 372.301 0.000 316.524 3.775 0.001 260.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4111.600S 2018-03-27T05:47:39.000+02:00 -18.73256 -18.73256 -14.04319 -14.04319 -10.00229 -10.00229 -9.99518 -9.94685 -9.94677 -9.91409 -9.91409 -9.89139 -9.89138 -9.89119 -9.89119 -9.88882 -9.88882 -9.88665 -9.88665 -9.87935 -9.87935 -0.95617 -0.94549 -0.90135 -0.82797 -0.73692 -0.73192 -0.72039 -0.70228 -0.69784 -0.66471 -0.65543 -0.63912 -0.60625 -0.58398 -0.56942 -0.53941 -0.52526 -0.51547 -0.51329 -0.51322 -0.49620 -0.47439 -0.45252 -0.43993 -0.43348 -0.42844 -0.41859 -0.40993 -0.40506 -0.40060 -0.39221 -0.38287 -0.37945 -0.37730 -0.36504 -0.36467 -0.35839 -0.35375 -0.35238 -0.33942 -0.33803 -0.33239 -0.33170 -0.32490 -0.32051 -0.30638 -0.30270 -0.30198 -0.30105 -0.28412 -0.28410 -0.28261 -0.28245 -0.27430 -0.27427 -0.27259 -0.27235 -0.21787 -0.21192 -0.20721 -0.19898 -0.03047 -0.02239 0.04664 0.05391 0.06938 0.07493 0.07958 0.08337 0.08847 0.09003 0.10050 0.10362 0.10650 0.11538 0.11604 0.12402 0.12634 0.13589 0.13625 0.14058 0.14489 0.14718 0.14781 0.14936 0.14981 0.15730 0.16398 0.17062 0.17163 0.17539 0.17743 0.17941 0.17963 0.18241 0.18652 0.18800 0.19158 0.19187 0.20192 0.20563 0.21041 0.21195 0.21540 0.22060 0.22420 0.22713 0.22789 0.23628 0.23743 0.24095 0.24682 0.24701 0.25106 0.25936 0.26553 0.26925 0.27149 0.27199 0.27921 0.27933 0.28986 0.29387 0.30495 0.30502 0.30968 0.31689 0.32002 0.32445 0.33016 0.33551 0.34303 0.34589 0.35082 0.35529 0.35742 0.35960 0.37551 0.39029 0.39228 0.39635 0.40278 0.40478 0.41132 0.42545 0.43158 0.44124 0.45313 0.45813 0.47310 0.47598 0.48165 0.49115 0.49292 0.49739 0.50566 0.50769 0.51170 0.51445 0.51927 0.54121 0.54269 0.55731 0.57422 0.62026 0.63069 0.64336 0.67675 0.71100 0.71642 0.73131 0.73244 0.79190 0.80064 0.81708 0.81780 0.83564 0.84550 0.85376 0.87346 0.87437 0.89103 0.89603 0.91618 0.92185 0.93891 0.94503 0.94685 0.95719 0.98218 0.98221 0.98997 0.99009 0.99949 1.00201 1.00652 1.01439 1.04184 1.04199 1.08244 1.08267 1.08435 1.08436 1.09223 1.09770 1.11240 1.11591 1.12802 1.13778 1.14128 1.14809 1.15345 1.16049 1.18284 1.18521 1.18992 1.19553 1.21295 1.22774 1.23351 1.23846 1.28697 1.29142 1.33069 1.37537 1.38616 1.45911 1.47638 1.53854 1.55285 1.68103 1.68912 22.40740 22.43072 22.48672 22.52276 22.52557 22.53180 22.57809 22.57883 22.61092 22.61992 22.62032 22.65569 22.65703 22.67997 22.68140 22.68815 22.69004 31.50425 31.51651 41.55623 41.56085 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 O O N N 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 H H H -0.274389 -0.274387 -0.183548 -0.183548 -0.373647 -0.373645 -0.259426 0.207252 0.207251 -0.514024 -0.514017 -0.380762 -0.380765 -0.359695 -0.359694 -0.351399 -0.351399 -0.356378 -0.356377 -0.695235 -0.695235 0.241692 0.270579 0.241693 0.270578 0.238365 0.238362 0.220742 0.229434 0.220744 0.229427 0.214279 0.225715 0.214286 0.225708 0.182021 0.182951 0.182947 0.182024 0.191794 0.190354 0.191791 0.190356 0.193735 0.193063 0.193733 0.193064 0.210574 0.211003 0.215239 0.210575 0.211002 0.215239 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 O O N N C C C C C C C C C C C C C C C C C -0.274389 -0.274387 -0.183548 -0.183548 0.138625 0.138626 0.217301 0.207252 0.207251 -0.063848 -0.063846 0.059231 0.059229 0.005277 0.005277 0.030749 0.030748 0.030420 0.030420 -0.058418 -0.058419 0.00000 1.23311574e-05 -1.44369160e+00 1.06315656e-06 2.60431385e+02 -2.68472235e-04 2.10889519e+02 1.70053344e+00 6.56132453e-04 1.48369084e+02 -6.3076 -0.0011 -0.0007 0.0012 3.5937 11.8705 18.8448 23.8612 25.3844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7920 23.4905 25.3390 30.5690 35.4876 39.1609 57.3446 59.2650 76.8727 86.2297 96.3883 102.8953 107.2245 118.1362 134.6947 142.5130 144.8054 158.6499 191.9643 197.9046 210.5565 222.9464 235.4941 235.7613 242.3811 275.0572 312.8764 353.7488 378.8684 430.7298 435.3980 455.0921 502.0547 551.7080 552.9880 593.9180 665.5658 709.0479 721.6251 721.7013 736.4432 736.5663 785.5869 795.4962 795.7915 826.8261 880.6079 880.8666 886.8389 889.4387 895.9199 949.1361 957.0173 982.0824 982.3677 1012.6056 1012.7918 1017.7645 1047.7130 1053.0439 1058.9691 1077.8166 1078.2727 1094.0651 1094.2677 1096.9096 1105.0087 1105.2361 1120.1293 1121.3156 1161.1285 1174.7637 1181.3684 1189.6848 1192.8768 1193.1944 1227.6903 1229.6329 1236.1580 1242.3107 1242.3255 1275.0828 1278.0155 1281.3514 1281.8636 1288.1123 1288.1378 1294.8141 1294.9979 1312.4502 1320.2162 1323.8073 1339.8596 1340.0728 1351.5997 1352.6084 1358.5399 1359.0420 1386.1588 1391.5392 1391.5450 1408.3942 1439.7474 1440.8951 1461.9572 1462.0101 1464.5475 1464.5760 1472.5523 1472.5619 1478.7704 1478.7746 1481.2766 1481.3206 1487.9843 1488.1297 1488.1898 1493.7103 1506.7677 1590.2336 1597.5712 2930.3916 2947.0039 2947.1586 2949.2822 2949.8947 2957.4447 2957.4584 2967.1079 2967.2086 2968.4012 2972.6215 2972.6486 2985.7528 2985.7653 2992.9278 2996.8539 2996.9241 2999.3471 3000.1978 3000.2582 3003.5869 3003.5901 3030.9033 3030.9367 3063.2405 3063.3218 3069.1417 3069.1847 3071.3808 3071.4043 3090.4908 3099.3768 3.2804 1.5906 1.8459 4.0283 3.0738 5.6033 4.3520 3.8024 2.3171 1.9033 3.5300 1.8309 2.2779 3.4090 2.3888 2.0001 3.4004 2.4573 4.4529 2.8364 4.6431 3.8486 1.1154 1.1394 2.5291 3.4812 5.5727 4.1386 4.2191 3.4182 3.3891 3.1771 4.1349 2.6606 2.6800 4.0175 3.2284 5.9116 1.0715 1.0715 1.1316 1.1322 2.6708 1.2512 1.2543 5.4255 1.3162 1.3161 1.9688 1.9191 1.9138 3.6330 3.4035 1.2292 1.2330 3.7185 3.7594 2.2353 2.8543 2.8614 1.5435 2.5552 2.5293 2.1055 2.0943 1.6780 1.4097 1.4306 2.5701 2.6190 1.6320 1.2478 1.3710 5.5899 1.6323 1.7560 1.3127 1.3148 1.9652 1.3218 1.3222 1.3673 1.3142 1.1332 1.1649 1.0785 1.0777 1.0953 1.0959 1.3946 1.5262 1.4683 1.6110 1.5680 1.5797 1.5887 1.6881 1.6867 2.6488 1.2156 1.2158 6.4764 1.0944 1.0936 1.0712 1.0712 1.0734 1.0733 1.0739 1.0739 1.0426 1.0426 1.0776 1.0775 1.0828 1.0875 1.0838 1.0821 1.0932 8.4618 8.8015 1.0549 1.0589 1.0588 1.0594 1.0590 1.0587 1.0587 1.0590 1.0590 1.1077 1.0364 1.0363 1.0972 1.0972 1.0712 1.0915 1.0923 1.0644 1.0676 1.0684 1.1002 1.1002 1.1042 1.1042 1.1031 1.1031 1.1006 1.1007 1.0993 1.0993 1.0951 1.0999 0.0007 0.0005 0.0007 0.0022 0.0023 0.0051 0.0084 0.0079 0.0081 0.0083 0.0193 0.0114 0.0154 0.0280 0.0255 0.0239 0.0420 0.0364 0.0967 0.0655 0.1213 0.1127 0.0364 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0.0003 0.0001 0.4391 0.0019 1.1801 1.8745 1.8402 15.6382 5.3033 6.2912 0.0297 0.2824 0.0308 6.1036 8.8028 8.7705 2.3679 3.2287 1.8002 0.0637 0.0352 0.0659 4.9239 12.6593 2.0934 4.8889 0.7813 27.9478 0.0586 0.0033 0.9044 0.1641 11.3844 3.7155 0.1675 0.5187 7.6388 5.7625 14.9227 8.9350 6.8890 0.0039 4.0762 1.7110 5.4313 0.0122 7.0135 5.2516 1.1376 0.0578 0.1713 1.0722 0.2093 0.3066 0.8977 0.0792 0.5162 16.4264 1.7701 115.3722 0.2441 12.9473 0.0000 2.2800 0.7051 19.1845 36.6370 0.5275 0.0802 22.2130 0.4991 3.5483 0.1635 0.4721 0.0017 2.6685 0.0447 22.0135 55.8629 0.5368 32.3727 2.6938 15.6886 0.1821 15.1659 0.0296 407.9781 3.4652 13.7956 139.0361 30.9840 6.0232 0.1585 0.5428 1.2610 0.4077 0.3312 4.2593 2.1533 22.1143 7.4967 0.1765 0.3861 31.1223 23.9359 3.9331 1.8953 490.2497 56.9506 51.1747 0.5374 5.9362 64.2671 10.1682 3.1432 4.7845 117.2865 69.6065 31.2197 62.6158 9.6112 2.0324 9.6359 29.4120 20.1559 11.3704 32.1042 10.7852 45.7744 2.1404 0.7449 3.4551 91.4277 2.9166 74.2867 8.5681 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