Gaussian 09 GINC-KIMIK2073 CBGUSER 000225894 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,23,13,10,8,6,5,7,9,16,11,18,22,17,24,14,12,20,19,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.1/rA:56OOOO1CCCCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1;s10;s12;s1s4s11;s12;s14;s14;s2s17;s3s19;s13;s18s20;s16;s2s3;s21;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s21;s22;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1826.inp" -scrdir="/scratch/" chk=000225894.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 000225894 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 12 15 19 24 20 24 15 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 13 37 38 15 39 40 14 16 41 21 42 43 17 18 23 44 45 19 46 22 47 20 22 25 48 49 26 50 51 52 53 54 55 56 1.4729 1.3789 1.3892 1.4653 1.3881 1.4659 1.2084 1.535 1.5345 1.1084 1.106 1.5345 1.1095 1.1063 1.534 1.1066 1.1103 1.5338 1.1066 1.1082 1.5342 1.1103 1.1074 1.5349 1.1069 1.1156 1.5039 1.1122 1.1109 1.5123 1.532 1.116 1.5004 1.1089 1.1113 1.4199 1.3943 1.4993 1.1103 1.1149 1.3743 1.0881 1.4151 1.0912 1.4283 1.3763 1.3315 1.0921 1.0861 1.331 1.0927 1.0969 1.1105 1.0801 1.0796 1.0806 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 19 20 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 13 13 37 9 9 9 15 15 39 1 1 1 14 14 16 10 10 10 21 21 42 12 12 17 1 1 4 12 12 12 23 23 44 14 14 19 14 14 22 2 2 17 3 3 19 13 13 25 18 18 20 16 16 26 2 2 2 3 3 51 21 21 53 23 23 55 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 15 24 24 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 14 16 41 16 41 41 21 42 43 42 43 43 17 18 18 4 11 11 23 44 45 44 45 45 19 46 46 22 47 47 17 20 20 19 22 22 25 48 48 20 49 49 26 50 50 3 51 52 51 52 52 53 54 54 55 56 56 117.8544 106.0547 106.0809 111.0809 109.341 110.2428 109.9409 110.1177 105.9888 111.4909 109.242 110.1374 109.7012 110.1017 106.0152 111.4277 110.0921 109.5569 110.3142 109.6791 105.6045 111.2923 109.9684 109.6737 110.0952 109.8207 105.846 112.2694 109.7941 110.1445 109.1107 109.1227 106.2104 111.6213 110.0955 109.627 110.1327 109.4832 105.7081 112.0484 110.6103 109.8892 108.4529 109.406 106.2541 107.2462 103.8811 108.007 112.5384 111.9964 112.5945 111.497 109.971 109.9692 111.1594 108.8804 105.1663 118.6763 119.649 121.6741 121.535 110.0856 128.3674 111.9768 109.4914 109.2088 111.6644 108.9236 105.3367 116.0909 120.9842 122.9147 121.9562 120.0269 118.0145 127.9711 109.8718 122.1568 109.889 128.1227 121.9876 123.7168 114.7974 121.4818 116.1336 121.5222 122.3428 123.5528 114.4935 121.9457 108.0908 107.9871 107.6096 107.976 107.8761 117.0116 123.1697 124.015 112.8148 123.0777 124.1081 112.8142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 24 24 19 19 19 24 24 20 20 20 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 39 39 40 40 1 1 16 16 41 41 1 1 1 14 14 14 41 41 41 10 10 42 42 43 43 12 12 18 18 12 12 17 17 12 12 44 44 45 45 14 14 46 46 14 14 47 47 2 2 17 17 3 3 19 19 13 13 48 48 16 16 50 50 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 12 12 12 15 15 19 19 24 24 24 20 20 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 23 23 19 19 19 19 22 22 22 22 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 14 16 41 4 11 17 20 3 51 52 19 22 2 51 52 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 21 42 43 21 42 43 21 42 43 1 4 1 4 1 4 17 18 17 18 17 18 23 44 45 23 44 45 23 44 45 25 48 25 48 25 48 19 46 19 46 22 47 22 47 26 50 26 50 26 50 2 20 2 20 20 49 20 49 3 22 3 22 18 49 18 49 53 54 53 54 55 56 55 56 90.4821 -150.1683 -30.4011 8.1212 -173.0367 -178.8631 0.9351 -1.1624 -117.7402 115.1003 -0.385 179.3002 0.9522 117.5372 -115.137 -178.9932 -57.5821 58.4733 -57.4811 63.9301 179.9855 58.6599 -179.929 -63.8736 168.9927 -68.278 47.4377 47.8322 170.5615 -73.7229 -68.5879 54.1413 169.857 173.7565 -63.9711 52.033 52.6127 174.885 -69.1108 -63.6895 58.5828 174.587 -178.4293 -56.87 59.7488 58.9689 -179.4718 -62.8531 -56.9453 64.614 -178.7672 -179.6045 57.7623 -58.121 58.1964 -64.4368 179.6799 -57.9666 179.4002 63.5169 58.6476 -62.4948 -179.4996 -63.3017 175.5558 58.5511 -178.9496 59.9079 -57.0968 176.1869 52.4145 -62.9396 -61.2012 175.0264 59.6723 54.6202 -69.1522 175.4937 56.837 -124.4217 179.2157 -2.043 -65.2921 113.4492 39.9463 -139.7932 -73.6822 106.5783 158.2731 -21.4664 82.7288 -152.8595 -37.9978 -161.5999 -37.1882 77.6735 -33.8704 90.5413 -154.5969 -134.354 46.3583 -11.2568 169.4555 104.1383 -75.1493 -179.648 -0.7769 0.0859 178.957 179.7711 0.3571 0.0397 -179.3742 136.7796 -44.238 13.5865 -167.4311 -102.3286 76.6538 179.791 0.0152 0.9439 -178.8319 -0.2613 -179.8264 179.1639 -0.4011 -0.3575 179.9345 179.4546 -0.2534 -179.2881 0.2731 0.3629 179.924 -179.0318 0.6976 0.2099 179.9393 178.9185 -1.0436 0.0098 -179.9523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19389 LenP2D= 58560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.76D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00212 0.00268 0.00308 0.00309 0.00315 0.00320 0.00332 0.00409 0.00427 0.00700 0.00756 0.00919 0.01240 0.01684 0.01703 0.01734 0.01823 0.01966 0.02028 0.02044 0.02089 0.02201 0.02227 0.02499 0.02799 0.02985 0.02996 0.03005 0.03006 0.03424 0.03429 0.03440 0.03447 0.03470 0.03751 0.04075 0.04096 0.04508 0.04734 0.04773 0.04781 0.04784 0.04796 0.04815 0.04951 0.05252 0.05396 0.05484 0.05713 0.07352 0.08159 0.08368 0.08372 0.08389 0.08393 0.08413 0.08438 0.09328 0.09335 0.09410 0.09758 0.10067 0.11578 0.11842 0.12221 0.12241 0.12270 0.12282 0.12298 0.12502 0.12847 0.13094 0.13383 0.14656 0.15944 0.15978 0.15997 0.15998 0.16000 0.16004 0.16015 0.16083 0.18367 0.19701 0.21835 0.21886 0.21900 0.21915 0.21932 0.21954 0.21988 0.22145 0.22514 0.22647 0.23163 0.23492 0.24136 0.24675 0.24880 0.25024 0.25410 0.26611 0.27450 0.28883 0.28964 0.28996 0.29015 0.29045 0.29085 0.29596 0.30517 0.31612 0.32006 0.32041 0.32087 0.32207 0.32325 0.32439 0.32459 0.32481 0.32521 0.32584 0.32595 0.32698 0.32714 0.32758 0.32768 0.32848 0.32905 0.32949 0.32963 0.32975 0.33027 0.33037 0.33114 0.33745 0.34037 0.34525 0.34570 0.34677 0.35036 0.35275 0.35629 0.35917 0.35961 0.36018 0.36639 0.37211 0.38338 0.40725 0.42757 0.45017 0.45298 0.46522 0.48209 0.48900 0.49701 0.59169 0.59609 0.79386 1.01462 RFO step: Lambda=-3.56185990D-08. 1 2 3 0.00206472 0.00000151 0.00000000 0.00000091 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.85431 2.65338 2.68083 2.81327 2.67639 2.81264 2.36496 2.91979 2.91951 2.09815 2.09812 2.91929 2.09780 2.09770 2.91950 2.09680 2.09539 2.91896 2.09833 2.09705 2.93412 2.09089 2.09400 2.93349 2.09711 2.09736 2.87494 2.08557 2.09231 2.87238 2.92053 2.08764 2.86110 2.09333 2.09973 2.69922 2.67439 2.86128 2.09001 2.09547 2.63286 2.06615 2.68773 2.06912 2.66858 2.63800 2.56503 2.08321 2.06462 2.56327 2.07781 2.08500 2.08660 2.07109 2.07424 2.07082 2.07417 2.03610 1.84397 1.84390 1.97122 1.90039 1.91396 1.90163 1.91628 1.85672 1.97794 1.89846 1.91216 1.90329 1.91232 1.85560 1.97150 1.91670 1.89404 1.91478 1.90760 1.85547 1.97395 1.91152 1.90331 1.90754 1.90653 1.85735 1.97580 1.91028 1.91713 1.89701 1.89287 1.86751 1.97321 1.91238 1.91233 1.90842 1.90224 1.85126 1.96708 1.93790 1.90935 1.86872 1.89315 1.88520 1.91103 1.83434 1.87728 1.98626 1.91919 1.93096 1.96880 1.91482 1.88780 1.91736 1.91032 1.86142 2.09122 2.09160 2.10034 2.14699 1.93105 2.20515 1.97374 1.88570 1.88702 1.92690 1.91908 1.86782 2.04492 2.11862 2.11929 2.12676 2.07975 2.07648 2.22439 1.92659 2.13219 1.93009 2.22893 2.12412 2.19050 2.01803 2.07462 2.03792 2.12549 2.11966 2.17799 2.01640 2.08880 1.88014 1.90242 1.90262 1.90218 1.90292 1.97144 2.12493 2.12031 2.03793 2.12167 2.12450 2.03702 1.44124 -2.70192 -0.64380 0.10593 -3.03575 -3.13564 0.00235 -0.00879 -2.07035 2.05376 -0.01068 3.12085 0.01189 2.07360 -2.05047 -3.07695 -0.95694 1.06467 -0.96211 1.15790 -3.10368 1.06291 -3.10026 -1.07865 3.07399 -1.06561 0.95585 0.95985 3.10345 -1.15828 -1.06717 1.07642 3.09788 3.10965 -1.04137 0.98470 0.99235 3.12451 -1.13261 -1.03206 1.10010 3.12617 -3.05264 -0.93362 1.11190 1.08588 -3.07828 -1.03275 -0.94220 1.17683 -3.06084 -3.13014 1.01963 -1.00471 1.01866 -1.11475 -3.13910 -1.00699 -3.14040 1.11844 1.02821 -1.06827 3.13584 -1.09826 3.08844 1.00937 -3.12273 1.06397 -1.01511 -3.14041 0.99913 -1.02492 -1.00478 3.13475 1.11071 1.01168 -1.13197 3.12717 0.97969 -2.16199 3.11557 -0.02612 -1.13717 2.00433 0.94704 -2.20328 -1.09973 2.03313 3.00610 -0.14422 1.09709 -3.04791 -1.03212 -3.09538 -0.95719 1.05860 -0.92434 1.21384 -3.05355 -2.14862 0.98370 -0.00639 3.12593 2.03191 -1.11895 3.13113 -0.03877 -0.00168 3.11159 -3.11995 0.04266 0.01286 -3.10771 2.15904 -0.98613 0.04398 -3.10118 -2.01301 1.12501 3.12743 -0.01016 0.01417 -3.12343 -0.01170 -3.13719 3.10890 -0.01658 0.00542 -3.12682 -3.13956 0.01139 -3.13070 -0.00516 -0.00018 3.12536 3.13733 -0.01063 0.00528 3.14050 3.13597 -0.00496 -0.00191 3.14034 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00006 0.00017 -0.00026 0.00003 0.00002 0.00009 -0.00007 -0.00001 -0.00006 0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00071 0.00053 0.00062 -0.00030 -0.00052 -0.00103 -0.00146 0.00238 0.00237 0.00235 0.00155 0.00113 -0.00241 -0.00239 -0.00238 0.00010 0.00001 0.00008 0.00007 -0.00002 0.00004 0.00006 -0.00003 0.00003 -0.00014 -0.00014 -0.00015 -0.00009 -0.00009 -0.00011 -0.00007 -0.00007 -0.00009 -0.00082 -0.00074 -0.00069 -0.00076 -0.00068 -0.00062 -0.00079 -0.00071 -0.00066 0.00031 0.00037 0.00037 0.00030 0.00035 0.00036 0.00032 0.00038 0.00038 0.00004 -0.00004 -0.00007 -0.00002 -0.00011 -0.00014 -0.00006 -0.00015 -0.00018 0.00010 0.00007 0.00016 0.00010 0.00007 0.00016 0.00009 0.00005 0.00015 -0.00031 -0.00029 -0.00027 -0.00020 -0.00017 -0.00016 -0.00016 -0.00014 -0.00012 -0.00118 -0.00141 -0.00109 -0.00133 -0.00131 -0.00154 -0.00121 -0.00141 -0.00135 -0.00155 -0.00110 -0.00130 -0.00080 -0.00084 -0.00104 -0.00078 -0.00083 -0.00102 -0.00098 -0.00102 -0.00122 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00034 -0.00044 -0.00014 -0.00024 0.00027 0.00019 0.00007 -0.00001 -0.00155 -0.00142 -0.00135 -0.00122 -0.00134 -0.00120 -0.00034 0.00015 -0.00024 0.00025 0.00000 0.00003 0.00009 0.00012 -0.00005 0.00034 -0.00046 -0.00008 0.00046 0.00043 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00009 0.00007 -0.00005 -0.00007 2.85409 2.65335 2.68085 2.81325 2.67639 2.81266 2.36491 2.91980 2.91951 2.09816 2.09812 2.91930 2.09779 2.09769 2.91952 2.09680 2.09539 2.91895 2.09833 2.09704 2.93406 2.09088 2.09400 2.93351 2.09711 2.09736 2.87496 2.08559 2.09234 2.87246 2.92059 2.08762 2.86111 2.09334 2.09974 2.69919 2.67439 2.86126 2.09005 2.09545 2.63286 2.06615 2.68774 2.06913 2.66857 2.63802 2.56503 2.08321 2.06462 2.56327 2.07779 2.08505 2.08654 2.07110 2.07424 2.07084 2.07417 2.03606 1.84399 1.84391 1.97125 1.90035 1.91400 1.90161 1.91628 1.85672 1.97792 1.89846 1.91218 1.90323 1.91234 1.85565 1.97154 1.91670 1.89403 1.91476 1.90760 1.85546 1.97393 1.91156 1.90328 1.90758 1.90646 1.85740 1.97573 1.91027 1.91718 1.89710 1.89283 1.86750 1.97323 1.91244 1.91223 1.90844 1.90219 1.85130 1.96728 1.93792 1.90939 1.86863 1.89308 1.88510 1.91104 1.83459 1.87735 1.98599 1.91924 1.93090 1.96880 1.91479 1.88784 1.91736 1.91033 1.86141 2.09114 2.09164 2.10036 2.14703 1.93107 2.20509 1.97391 1.88544 1.88705 1.92693 1.91917 1.86775 2.04491 2.11856 2.11936 2.12675 2.07976 2.07649 2.22438 1.92659 2.13221 1.93009 2.22893 2.12411 2.19048 2.01801 2.07465 2.03792 2.12552 2.11963 2.17798 2.01640 2.08880 1.88014 1.90243 1.90261 1.90218 1.90290 1.97145 2.12494 2.12030 2.03793 2.12166 2.12454 2.03698 1.44195 -2.70138 -0.64318 0.10563 -3.03627 -3.13667 0.00088 -0.00642 -2.06798 2.05611 -0.00914 3.12198 0.00948 2.07121 -2.05285 -3.07685 -0.95693 1.06475 -0.96204 1.15788 -3.10364 1.06297 -3.10030 -1.07862 3.07385 -1.06575 0.95570 0.95976 3.10335 -1.15839 -1.06724 1.07635 3.09779 3.10883 -1.04212 0.98401 0.99160 3.12383 -1.13323 -1.03285 1.09939 3.12552 -3.05233 -0.93325 1.11228 1.08618 -3.07793 -1.03240 -0.94188 1.17720 -3.06045 -3.13010 1.01959 -1.00478 1.01863 -1.11487 -3.13924 -1.00706 -3.14056 1.11826 1.02831 -1.06821 3.13600 -1.09816 3.08851 1.00953 -3.12265 1.06402 -1.01496 -3.14071 0.99884 -1.02519 -1.00498 3.13458 1.11055 1.01152 -1.13210 3.12705 0.97851 -2.16340 3.11447 -0.02744 -1.13848 2.00279 0.94583 -2.20469 -1.10108 2.03158 3.00500 -0.14552 1.09629 -3.04875 -1.03316 -3.09616 -0.95802 1.05757 -0.92532 1.21282 -3.05477 -2.14860 0.98371 -0.00641 3.12590 2.03189 -1.11899 3.13080 -0.03921 -0.00182 3.11135 -3.11968 0.04285 0.01293 -3.10772 2.15748 -0.98754 0.04263 -3.10240 -2.01435 1.12381 3.12709 -0.01002 0.01393 -3.12318 -0.01170 -3.13715 3.10899 -0.01646 0.00537 -3.12649 -3.14002 0.01131 -3.13024 -0.00473 -0.00018 3.12533 3.13733 -0.01065 0.00530 3.14050 3.13606 -0.00488 -0.00197 3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000008 0.008518 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226235e-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 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 19 20 21 21 22 23 23 24 24 25 25 26 26 12 15 19 24 20 24 15 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 13 37 38 15 39 40 14 16 41 21 42 43 17 18 23 44 45 19 46 22 47 20 22 25 48 49 26 50 51 52 53 54 55 56 1.5104 1.4041 1.4186 1.4887 1.4163 1.4884 1.2515 1.5451 1.5449 1.1103 1.1103 1.5448 1.1101 1.1101 1.5449 1.1096 1.1088 1.5446 1.1104 1.1097 1.5527 1.1064 1.1081 1.5523 1.1097 1.1099 1.5214 1.1036 1.1072 1.52 1.5455 1.1047 1.514 1.1077 1.1111 1.4284 1.4152 1.5141 1.106 1.1089 1.3932 1.0934 1.4223 1.0949 1.4121 1.396 1.3574 1.1024 1.0925 1.3564 1.0995 1.1033 1.1042 1.096 1.0976 1.0958 1.0976 -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 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 12 19 20 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 13 13 37 9 9 9 15 15 39 1 1 1 14 14 16 10 10 10 21 21 42 12 12 17 1 1 4 12 12 12 23 23 44 14 14 19 14 14 22 2 2 17 3 3 19 13 13 25 18 18 20 16 16 26 2 2 2 3 3 51 21 21 53 23 23 55 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 15 24 24 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 14 16 41 16 41 41 21 42 43 42 43 43 17 18 18 4 11 11 23 44 45 44 45 45 19 46 46 22 47 47 17 20 20 19 22 22 25 48 48 20 49 49 26 50 50 3 51 52 51 52 52 53 54 54 55 56 56 116.6599 105.652 105.6477 112.9428 108.8842 109.6617 108.9553 109.795 106.3825 113.3275 108.774 109.5586 109.0504 109.5679 106.3183 112.9587 109.8187 108.5205 109.7089 109.2974 106.3108 113.0988 109.5222 109.0519 109.2938 109.2363 106.4182 113.205 109.451 109.8435 108.6909 108.4535 107.0003 113.0565 109.5714 109.5686 109.3443 108.9901 106.0693 112.7053 111.0337 109.3979 107.0698 108.4697 108.0143 109.4941 105.1001 107.5602 113.8042 109.9615 110.6358 112.8041 109.7111 108.1632 109.8564 109.4532 106.6517 119.8178 119.8397 120.3406 123.0135 110.6408 126.3457 113.0872 108.0424 108.1185 110.4034 109.9554 107.0182 117.1652 121.3879 121.4265 121.8545 119.161 118.9737 127.4483 110.3857 122.1657 110.5859 127.7082 121.7034 125.5062 115.6246 118.8671 116.7641 121.7818 121.4475 124.7895 115.531 119.6792 107.7242 109.0008 109.012 108.9866 109.0293 112.9551 121.7493 121.4851 116.7647 121.5626 121.725 116.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 24 24 19 19 19 24 24 20 20 20 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 39 39 40 40 1 1 16 16 41 41 1 1 1 14 14 14 41 41 41 10 10 42 42 43 43 12 12 18 18 12 12 17 17 12 12 44 44 45 45 14 14 46 46 14 14 47 47 2 2 17 17 3 3 19 19 13 13 48 48 16 16 50 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 12 12 12 15 15 19 19 24 24 24 20 20 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 23 23 19 19 19 19 22 22 22 22 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 14 16 41 4 11 17 20 3 51 52 19 22 2 51 52 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 21 42 43 21 42 43 21 42 43 1 4 1 4 1 4 17 18 17 18 17 18 23 44 45 23 44 45 23 44 45 25 48 25 48 25 48 19 46 19 46 22 47 22 47 26 50 26 50 26 50 2 20 2 20 20 49 20 49 3 22 3 22 18 49 18 49 53 54 53 54 55 56 55 82.5769 -154.8083 -36.887 6.0691 -173.9357 -179.6589 0.1344 -0.5038 -118.6223 117.6717 -0.6121 178.8116 0.6811 118.8087 -117.4833 -176.2962 -54.8285 61.0012 -55.125 66.3427 -177.8276 60.9004 -177.6319 -61.8022 176.1265 -61.0548 54.7664 54.9956 177.8143 -66.3645 -61.1444 61.6743 177.4955 178.17 -59.6662 56.4189 56.8575 179.0213 -64.8936 -59.1325 63.0313 179.1164 -174.9036 -53.4925 63.7073 62.2166 -176.3723 -59.1725 -53.9839 67.4272 -175.373 -179.3439 58.4207 -57.5656 58.3647 -63.8707 -179.857 -57.6965 -179.9318 64.0819 58.9122 -61.2075 179.6704 -62.9256 176.9546 57.8326 -178.9195 60.9607 -58.1613 -179.9321 57.2459 -58.7234 -57.5698 179.6082 63.6389 57.965 -64.857 179.1738 56.1324 -123.8727 178.5087 -1.4963 -65.1552 114.8398 54.2616 -126.2385 -63.01 116.4899 172.2368 -8.2633 62.8584 -174.6325 -59.1361 -177.3522 -54.8432 60.6533 -52.9609 69.5481 -174.9555 -123.107 56.3619 -0.3662 179.1028 116.4201 -64.111 179.4008 -2.2215 -0.0965 178.2811 -178.7602 2.4443 0.7371 -178.0585 123.7036 -56.5009 2.5201 -177.6845 -115.3372 64.4582 179.1888 -0.5823 0.8118 -178.9593 -0.6706 -179.7476 178.1271 -0.9499 0.3104 -179.1537 -179.8834 0.6524 -179.376 -0.2957 -0.0101 179.0702 179.7558 -0.6092 0.3025 179.9376 179.6779 -0.2841 -0.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 328.2329999999998 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0.00753 0.00426 0.00498 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.2585 0.5617 -1.7036 2.1912 -156.0069 -148.9202 -162.3736 -3.1930 -5.0109 -0.8458 -0.2400 6.8467 -6.6067 -3.1930 -5.0109 -0.8458 116.9120 -37.9883 14.5755 39.1064 -40.9573 -8.0415 -8.7757 -47.7080 7.5796 -20.3272 -13131.1499 -3423.3656 -994.9304 -394.4599 -53.7084 -407.5231 -142.7498 78.4678 -188.7744 -2615.0314 -2332.3830 -720.6281 -15.1533 53.0817 -193.7834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,13,10,8,6,5,7,9,16,11,18,22,17,24,14,12,20,19,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.1/rA:56OOOO1CCCCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1;s10;s12;s1s4s11;s12;s14;s14;s2s17;s3s19;s13;s18s20;s16;s2s3;s21;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s21;s22;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969143 0.0969177 0.0813077 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= 301 301 301 301 301 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19131 LenP2D= 57294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.01D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 300 300 300 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1155.08401368601 -1155.17700728057 -0.092993594560 -1155.49510630867 -0.318099028103 -1154.17878183404 1.316324474633 -1155.48173457916 -1.302952745116 -1155.63297583749 -0.151241258330 -1155.63390863838 -0.000932800889 -1155.63423427195 -0.000325633575 -1155.63433075460 -0.000096482648 -1155.63433835797 -0.000007603373 -1155.63410950635 0.000228851624 -1155.63411661343 -0.000007107083 -1155.63411530838 0.000001305049 -1155.63411680155 -0.000001493167 -1155.63411684795 -0.000000046399 -1155.63411684945 -0.000000001502 -1155.63411684960 -0.000000000147 -1155.63411684959 0.000000000009 -1155.63411685 18 1.151002933007e+03 -7.444487839189e+03 2.762114580695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 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. -4.95139374e-01 2.20974133e-01 -6.70228624e-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 49 50 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.000552876 0.007872008 -0.018828583 -0.005909754 0.008961834 -0.012508172 -0.008806783 -0.012797253 0.007060058 0.013975844 -0.017202804 0.065193742 0.001604191 -0.003279989 0.004444163 -0.000845537 0.002169801 -0.004679612 0.001312313 0.000632761 -0.002097175 0.001914513 -0.002991640 0.003753922 -0.000721427 0.001808290 -0.005118013 -0.000588353 0.002818607 -0.001907302 0.004510580 0.017172418 0.004832260 -0.000703095 -0.004204528 -0.000441768 -0.001689087 0.003058928 -0.001971532 0.008051205 0.006506860 0.002131921 -0.008393867 0.020903943 -0.040546852 -0.001854688 -0.008098918 -0.008895494 0.005911639 0.002454041 -0.002335358 0.003570387 -0.007409256 0.007732565 0.003129667 -0.014047197 0.012477255 0.003838698 0.014204554 -0.011328473 0.007899164 0.014970707 0.003253813 0.005403963 -0.003841708 0.004907394 -0.016183276 0.007111138 0.003161689 -0.010911379 -0.000097169 0.000196995 -0.013307979 -0.019681781 -0.006292875 0.022712339 -0.007338828 -0.004720717 0.000624879 -0.001596759 0.000004591 -0.001117230 0.002134165 0.000488077 -0.000225710 0.001379181 -0.000864647 -0.000849191 0.001410299 0.001627722 -0.000230970 0.001811267 0.001058389 -0.000814538 0.000957362 -0.001698895 -0.001537835 0.001387592 0.001044818 0.000963556 -0.001414687 -0.000045504 -0.000466696 0.000488545 0.002302690 -0.000358989 0.000590687 0.000744278 -0.000608545 0.000653371 0.001242879 -0.006137737 0.007242331 0.002163167 0.000227470 -0.004442544 -0.002756905 -0.000531793 -0.002937683 0.000290650 -0.004074062 -0.003238621 -0.006303244 -0.000468883 -0.002030349 0.000905574 0.002156194 0.001657742 0.002102837 0.003218703 0.002404846 0.001967625 -0.002238863 -0.000557796 0.005069622 -0.000663045 0.001739912 -0.001794174 0.002874572 0.001091717 0.001395149 -0.002648627 -0.002252704 0.005788605 -0.001257290 -0.003223891 0.002708269 0.004033683 0.004522661 0.001112749 -0.007344371 -0.000944671 -0.001922663 0.001907037 -0.009295650 -0.008301844 -0.006162170 -0.007664032 0.008388119 0.004450098 0.004309666 -0.012493385 0.009973910 0.007032372 0.002521803 -0.007165710 -0.010869145 -0.004220202 0.065193742 0.008755061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1155.65736306112 -1155.65738295547 -0.000019894345 -1155.65738284772 0.000000107750 -1155.65738301826 -0.000000170543 -1155.65738304787 -0.000000029606 -1155.65738305346 -0.000000005591 -1155.65738305369 -0.000000000234 -1155.65738305374 -0.000000000053 -1155.65738305 8 1.149806468113e+03 -7.321303771554e+03 2.701317470205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 402653184 MDV= 402442843 LenX= 402442843 LenY= 402340002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 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 V V V V V V V V V V V V V V -18.816544 -18.816252 -18.800058 -18.756443 -10.023910 -10.022321 -9.976122 -9.975814 -9.967022 -9.923230 -9.920230 -9.919743 -9.914411 -9.910164 -9.908649 -9.907487 -9.904182 -9.897795 -9.896229 -9.894556 -9.893061 -9.889800 -9.887329 -9.886253 -9.886087 -9.885344 -1.033436 -1.000267 -0.950497 -0.924951 -0.796400 -0.746014 -0.734999 -0.725741 -0.706872 -0.703144 -0.694355 -0.674942 -0.660997 -0.634516 -0.623392 -0.595730 -0.582477 -0.571355 -0.558087 -0.542058 -0.518507 -0.513211 -0.510772 -0.495694 -0.492973 -0.477858 -0.466539 -0.465965 -0.450290 -0.437728 -0.427600 -0.422030 -0.417416 -0.407156 -0.405683 -0.404466 -0.393251 -0.392590 -0.387539 -0.384112 -0.375702 -0.368631 -0.363536 -0.360175 -0.355705 -0.349332 -0.347259 -0.342163 -0.332134 -0.323733 -0.322395 -0.321130 -0.319775 -0.315865 -0.312937 -0.304425 -0.301359 -0.294970 -0.292316 -0.288626 -0.279953 -0.278562 -0.278465 -0.272472 -0.264130 -0.255796 -0.229194 -0.226160 -0.221299 -0.221073 -0.189329 -0.050164 -0.043160 -0.037677 -0.023742 -0.021507 0.018896 0.040385 0.054185 0.058844 0.066470 0.081893 0.087598 0.096899 0.099073 0.100472 0.104445 0.111162 0.114190 0.117508 0.123006 0.125810 0.126035 0.128522 0.134780 0.137491 0.142541 0.147137 0.148578 0.149305 0.153916 0.157009 0.159879 0.164010 0.165192 0.165814 0.173982 0.177735 0.181165 0.185748 0.189646 0.191330 0.194776 0.197776 0.199757 0.201942 0.204363 0.212364 0.217136 0.221375 0.225070 0.228312 0.232164 0.233321 0.241919 0.243369 0.251751 0.254949 0.259744 0.265596 0.269810 0.272529 0.274563 0.284857 0.291722 0.296030 0.296198 0.300831 0.303792 0.304911 0.310115 0.318128 0.321635 0.323680 0.331082 0.332896 0.335388 0.340788 0.349222 0.351138 0.356462 0.363337 0.364201 0.369373 0.371323 0.381119 0.383595 0.385614 0.391247 0.398629 0.400959 0.405497 0.406395 0.409955 0.423296 0.430377 0.435796 0.440918 0.444640 0.451015 0.455026 0.455486 0.469031 0.480029 0.492100 0.496483 0.498336 0.503469 0.508723 0.510934 0.515835 0.525395 0.531589 0.534890 0.542336 0.556475 0.563401 0.570157 0.576620 0.590294 0.593904 0.597372 0.607334 0.614333 0.636676 0.655279 0.666460 0.676082 0.696832 0.715719 0.748597 0.756449 0.767761 0.784591 0.798631 0.807746 0.811941 0.821002 0.824972 0.837901 0.849847 0.862238 0.873149 0.879701 0.891165 0.899435 0.915324 0.921249 0.932847 0.935477 0.949221 0.962833 0.972697 0.978694 0.990180 1.000251 1.009754 1.021607 1.031840 1.034874 1.048131 1.052460 1.060498 1.073555 1.077212 1.097779 1.115449 1.122426 1.128429 1.137922 1.141279 1.152147 1.161504 1.166357 1.174044 1.177792 1.188968 1.199027 1.204484 1.232934 1.235198 1.258027 1.263482 1.276118 1.300492 1.319843 1.336510 1.364824 1.379819 1.402425 1.434021 1.460652 1.471985 1.550349 1.711502 1.747925 1.770209 1.795255 22.285615 22.404892 22.427590 22.430940 22.461252 22.523430 22.527610 22.560375 22.575586 22.591246 22.606377 22.635058 22.644655 22.655828 22.664400 22.674684 22.685090 22.691727 22.695916 22.696982 22.716742 22.778721 41.526870 41.534356 41.548523 41.551642 29.116321 29.116354 29.115499 29.116826 15.957030 15.959480 15.953734 15.953700 15.958511 15.954678 15.954906 15.953594 15.955144 15.955951 15.956112 15.956797 15.957203 15.958188 15.957547 15.956935 15.958111 15.957043 15.958021 15.958034 15.957713 15.957750 2.308174 2.477164 2.815787 2.795953 1.570085 1.513834 1.366721 1.409399 1.594558 1.484012 1.685654 1.506866 1.614759 1.495445 1.736764 1.559918 1.652271 1.608566 1.711154 1.531194 1.424830 1.145333 1.418205 1.367193 1.246010 1.693074 1.367621 1.240700 1.528044 1.212846 0.944881 1.255236 1.146730 1.319198 1.260330 1.566948 1.323319 1.375742 1.472252 1.162516 1.186181 1.499809 1.187814 1.249047 1.428307 1.298664 1.304701 1.345929 1.308017 1.549261 2.440630 1.967467 1.556595 1.350603 1.260617 1.279130 1.353772 1.573345 1.194644 1.491210 1.298437 1.158700 1.270426 1.022190 1.514711 2.276101 1.223338 1.477138 1.164238 2.308569 1.943180 1.618189 2.220731 1.671401 1.389017 1.310595 2.043956 2.021437 1.519711 2.109244 1.742919 1.349115 1.550647 1.149499 1.159608 1.380465 1.145074 1.130015 1.301372 1.167005 1.219532 1.133413 1.419422 1.133603 1.266165 1.243003 1.209427 1.298063 1.356665 1.189545 1.301839 1.365429 1.448312 1.226205 1.288990 1.237880 1.343198 1.225232 1.198649 1.429125 1.464349 1.414213 1.759908 1.310070 1.275485 1.277592 1.545655 1.621210 1.720919 1.124062 1.392285 1.311306 1.358011 1.691882 1.504298 1.462153 1.471401 1.327289 1.477455 1.396626 1.589587 1.505081 1.472765 1.496359 1.305598 1.425779 1.461800 1.348267 1.616267 1.351295 1.371309 1.509778 1.451192 1.659698 1.552526 1.440688 1.478060 1.820648 1.705997 1.545876 1.610766 1.988160 1.696886 1.950695 1.895431 1.813147 1.843886 1.803514 2.046244 2.098666 1.901828 1.844698 2.044057 2.194039 1.754272 2.201455 2.132280 1.878257 1.923014 2.152346 1.704803 1.812084 1.837860 2.106444 2.356363 2.172004 2.524693 2.078693 2.075836 2.342619 1.990160 2.046339 1.876509 1.940883 1.944135 2.190719 2.027990 1.567597 2.196223 2.672387 2.317987 2.461605 3.125180 2.334230 2.057458 2.160440 2.093762 2.238276 2.335455 2.337623 2.402144 2.483494 2.386341 2.376277 2.304799 2.613975 2.637025 2.572440 2.599162 2.854436 2.718890 2.823957 2.884084 2.878732 2.834903 2.844889 2.906635 2.923982 2.880194 2.969318 2.906734 2.855537 2.888767 2.879747 2.973786 2.808589 2.808688 2.726306 2.977819 3.038010 2.863699 2.857468 2.862545 2.740396 2.653031 2.767516 2.702092 2.765091 2.785654 2.714130 2.710898 2.787194 2.779643 2.660745 2.704553 2.723959 2.641487 2.690085 2.637693 2.789566 2.837950 2.745123 2.810858 2.746309 2.839653 2.940806 2.850288 2.824460 2.912895 2.952460 2.892945 2.836184 3.039166 2.860793 5.183358 5.390544 5.322078 5.302124 57.405408 57.403665 57.397739 57.400139 57.391438 57.413110 57.409134 57.407896 57.414785 57.406147 57.412460 57.405239 57.401567 57.389707 57.383360 57.381990 57.378458 57.384813 57.389548 57.382562 57.399370 57.385379 105.845261 105.846166 105.838540 105.841145 1.149806468113D+03 PT12076.100S Sat Dec 9 07:55:23 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13234 0.85931 0.94360 0.90631 1.24852 1.02248 1.17260 0.46055 0.21144 0.32541 1.13234 0.85929 0.94701 0.91339 1.00628 1.19254 1.23460 0.19834 0.36745 0.41177 1.13234 0.85930 0.95052 0.89683 1.02208 1.21914 1.19245 0.21977 0.39213 0.35324 1.13244 0.85922 0.97344 0.83199 1.03599 1.25658 1.12145 0.35793 0.38753 0.24677 1.17428 0.81420 0.72339 0.62172 0.87411 0.89911 0.89061 0.06379 0.16897 0.15809 1.17428 0.81415 0.72267 0.63310 0.87353 0.89994 0.88942 0.07595 0.14991 0.15339 1.17427 0.81418 0.72241 0.63489 0.86945 0.91309 0.88621 0.05527 0.17170 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13242 0.85925 0.94797 0.92033 1.24414 1.03205 1.13269 0.46409 0.25528 0.30190 1.13241 0.85925 0.95271 0.91411 1.01026 1.18315 1.21167 0.22951 0.36964 0.41267 1.13241 0.85925 0.95422 0.90847 1.01579 1.22334 1.16664 0.23408 0.41358 0.35050 1.13253 0.85914 0.97635 0.85585 1.03162 1.23264 1.11222 0.37475 0.37916 0.27975 1.17430 0.81421 0.72331 0.62439 0.86669 0.89864 0.88738 0.06460 0.16990 0.15482 1.17430 0.81418 0.72289 0.62926 0.86745 0.90000 0.88533 0.06972 0.15761 0.15331 1.17429 0.81420 0.72235 0.63545 0.86369 0.90800 0.88746 0.05361 0.16628 0.15110 1.17430 0.81421 0.72357 0.62003 0.86899 0.89540 0.88913 0.07471 0.15782 0.16053 1.17430 0.81423 0.72376 0.63408 0.84307 0.91265 0.89626 0.05434 0.17731 0.15539 1.17432 0.81420 0.72500 0.62250 0.86111 0.89804 0.88637 0.07575 0.16729 0.14869 1.17425 0.81415 0.72480 0.67022 0.88950 0.85479 0.93849 0.12967 0.12799 0.19338 1.17447 0.81389 0.74127 0.64851 0.91191 0.67822 0.95069 0.09952 0.02389 0.15834 1.17428 0.81421 0.72617 0.64804 0.86722 0.90804 0.89338 0.09203 0.18534 0.15145 1.17436 0.81394 0.75223 0.39586 0.87443 0.85419 0.86669 -0.16672 0.00235 -0.14466 1.17469 0.81387 0.80995 0.25979 0.73187 0.88850 0.79772 0.15891 0.03592 0.06430 1.17426 0.81413 0.72727 0.66967 0.89557 0.91697 0.86867 0.15152 0.18566 0.12581 1.17429 0.81400 0.74302 0.56640 0.88438 0.87260 0.88731 0.10916 0.20248 0.23818 1.17438 0.81406 0.74951 0.57267 0.90274 0.84299 0.86692 0.20632 0.15277 0.16526 1.17438 0.81389 0.77031 0.32838 0.81454 0.91089 0.83927 -0.00480 0.07312 0.07964 1.17439 0.81393 0.77245 0.33096 0.80638 0.83810 0.91694 -0.01867 0.12713 0.07944 1.17452 0.81412 0.76241 0.44754 0.81114 0.85752 0.89066 0.12385 0.05885 0.09147 1.17432 0.81414 0.74678 0.53973 0.87907 0.87648 0.87886 0.04757 0.18974 0.17661 1.17449 0.81412 0.76174 0.44920 0.90073 0.92422 0.74233 -0.04064 0.06850 0.21873 1.17462 0.81395 0.77629 0.63145 0.85859 0.82842 0.80353 0.07835 0.12766 0.11937 1.17446 0.81429 0.75398 0.58635 0.83943 0.87215 0.89684 0.25899 0.18113 0.22433 1.17446 0.81428 0.75458 0.59619 0.92597 0.92690 0.75379 0.14581 0.21809 0.28415 0.51328 0.29570 0.51383 0.29420 0.51388 0.29095 0.51384 0.28907 0.51355 0.28647 0.51472 0.26351 0.51343 0.29843 0.51327 0.28315 0.51227 0.27349 0.51397 0.27924 0.51379 0.28456 0.51524 0.29409 0.50894 0.25913 0.50751 0.26271 0.51147 0.22060 0.51289 0.28232 0.50971 0.28920 0.51003 0.26527 0.50924 0.26671 0.50977 0.22647 0.51409 0.24006 0.51544 0.27102 0.51067 0.23719 0.51381 0.24850 0.51453 0.24515 0.51463 0.24461 0.51313 0.27146 0.51309 0.27055 0.51290 0.26973 0.51298 0.26944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.290115 -0.275394 -0.258273 -0.234020 -0.378252 -0.374070 -0.376437 -0.378694 -0.385407 -0.373261 -0.517266 -0.200696 -0.460171 0.577327 0.264469 -0.529533 -0.491800 -0.447630 0.200384 0.158962 -0.032099 -0.323307 -0.013420 -0.212243 -0.601943 -0.594223 0.191020 0.191974 0.195164 0.197091 0.199979 0.221772 0.188138 0.203575 0.214248 0.206785 0.201641 0.190669 0.231930 0.229785 0.267932 0.204788 0.201086 0.224696 0.224051 0.263766 0.245848 0.213540 0.252144 0.237689 0.240321 0.240762 0.215404 0.216360 0.217375 0.217577 0.00000 -3.51707527e-01 1.78343312e-01 -6.42777323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8940 0.4533 -1.6338 1.9167 -156.9238 -147.1769 -164.1543 -1.4640 -6.2691 0.7477 -0.8388 8.9081 -8.0693 -1.4640 -6.2691 0.7477 123.4401 -16.5262 17.9281 34.7240 -36.4577 3.1332 -7.4215 -34.2691 8.3247 -25.6302 -13729.6248 -3681.5881 -1237.5555 -303.7745 -246.0618 -311.7925 -112.1247 112.8039 -201.8728 -2687.6250 -2515.4141 -782.7067 -28.4302 93.3681 -167.2886 0 -1155.6573831 7.819E-9 1.305E-5 -0.6236161,6.6229492,-5.9993331,-1.08847,-4.6609172,0.5559118 C01 [X(C22H30O4)] -0.3517075 0.1783433 -0.6427773 @ -0.000002177 -0.000064577 0.000001397 -0.000000012 0.000017784 0.000019635 0.000004851 0.000022134 0.000020500 -0.000010184 0.000018828 -0.000034368 -0.000002507 0.000000931 -0.000002316 0.000000473 -0.000003161 0.000000808 -0.000001004 -0.000001607 -0.000008819 -0.000001774 -0.000000087 -0.000001152 0.000018047 -0.000006457 -0.000002338 -0.000003655 0.000002226 -0.000004878 -0.000030477 -0.000025127 -0.000008239 -0.000007525 0.000094226 -0.000029885 0.000006740 -0.000000784 0.000012817 -0.000012250 -0.000035791 0.000022809 0.000021808 -0.000006356 0.000027769 0.000013260 0.000004839 0.000023678 -0.000002151 0.000000773 -0.000000111 0.000004801 0.000014007 -0.000003151 -0.000000548 0.000002971 -0.000017150 -0.000008377 -0.000019789 -0.000000205 -0.000006035 -0.000016339 -0.000003850 -0.000001808 -0.000000358 -0.000007629 0.000004575 -0.000006867 -0.000012600 0.000004804 -0.000003077 -0.000000871 0.000009116 0.000023005 0.000017634 -0.000029803 0.000009104 -0.000000414 -0.000001613 0.000000030 -0.000001848 0.000002978 0.000000468 -0.000000698 0.000000493 -0.000004190 0.000003038 0.000000021 0.000002532 -0.000000301 -0.000000499 0.000000292 0.000000357 0.000000590 -0.000002272 0.000000598 -0.000001645 -0.000000777 0.000001651 0.000001148 -0.000001844 0.000000482 -0.000009173 0.000001792 -0.000003521 0.000008113 0.000003368 -0.000000091 -0.000001270 -0.000000446 0.000004405 0.000006731 -0.000002045 0.000007639 0.000009094 0.000006618 -0.000000284 0.000006249 0.000009960 0.000000100 0.000008750 -0.000006053 -0.000004184 -0.000000530 0.000000359 -0.000002264 -0.000003802 -0.000000602 0.000000439 -0.000007343 -0.000007668 0.000001892 0.000002930 0.000000595 -0.000009900 -0.000002449 0.000003081 0.000000189 -0.000000033 0.000002260 -0.000000922 0.000002596 0.000001126 0.000004682 0.000001143 0.000000246 0.000001190 0.000000025 0.000003774 -0.000000101 0.000002462 -0.000006458 -0.000003200 0.000000918 -0.000007775 -0.000002933 -0.000001458 -0.000005558 0.000001429 -0.000002639 -0.000006313 0.000001958 0.000005413 -0.000003694 -0.000007404 0.000004613 -0.000001257 -0.000001471 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,13,10,8,6,5,7,9,16,11,18,22,17,24,14,12,20,19,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.1/rA:56OOOO1CCCCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1;s10;s12;s1s4s11;s12;s14;s14;s2s17;s3s19;s13;s18s20;s16;s2s3;s21;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s21;s22;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000225894 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,21,23,13,10,8,6,5,7,9,16,11,18,22,17,24,14,12,20,19,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.1/rA:56OOOO1CCCCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1;s10;s12;s1s4s11;s12;s14;s14;s2s17;s3s19;s13;s18s20;s16;s2s3;s21;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s21;s22;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2821.inp" -scrdir="/scratch/" chk=000225894-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 000225894 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000296 0.000055 0.073513 0.023134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.089704e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2314.5224486942 320 744 320 97 97 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 56 56 56 1.00e+00 60 F C22H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,21,23,13,10,8,6,5,7,9,16,11,18,22,17,24,14,12,20,19,15,4,3,2,1/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,18.3,20.3,21.3,22.3,23.1/rA:56OOOO1CCCCCCCCCC3C3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1;s10;s12;s1s4s11;s12;s14;s14;s2s17;s3s19;s13;s18s20;s16;s2s3;s21;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s21;s22;s23;s24;s24;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2969142 0.0969177 0.0813077 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= 23436 NPrTT= 118006 LenC2= 19131 LenP2D= 57294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.01D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 300 300 300 300 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1155.13253839959 -1155.18138906955 -0.048850669967 -1155.46018840900 -0.278799339450 -1154.27381236393 1.186376045079 -1155.54135639225 -1.267544028321 -1155.65296471188 -0.111608319633 -1155.65677878171 -0.003814069827 -1155.65726480312 -0.000486021411 -1155.65735905957 -0.000094256452 -1155.65736593896 -0.000006879392 -1155.65732275117 0.000043187793 -1155.65732936840 -0.000006617227 -1155.65732669392 0.000002674476 -1155.65732991383 -0.000003219915 -1155.65733001540 -0.000000101564 -1155.65733001877 -0.000000003373 -1155.65733001910 -0.000000000326 -1155.65733001917 -0.000000000069 -1155.65733002 18 1.149806784730e+03 -7.321304452926e+03 2.701317889482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 402653184 MDV= 402442307 LenX= 402442307 LenY= 402339466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652300 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= 690000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 4.36D+02 1.13D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.64D+02 2.88D+00. 168 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 8.70D-01 8.43D-02. 168 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 3.97D-04 1.47D-03. 85 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 3.33D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 3.46D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 1.88D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.56D-15 Solved reduced A of dimension 766 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.201 29.204 231.119 1.699 -6.719 195.525 484.148 49.933 389.166 20.983 -32.924 398.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11989.200S Sat Dec 9 08:45:35 2017 -18.81650 -18.81622 -18.80007 -18.75646 -10.02393 -10.02230 -9.97609 -9.97578 -9.96702 -9.92321 -9.92022 -9.91971 -9.91441 -9.91017 -9.90864 -9.90749 -9.90419 -9.89781 -9.89624 -9.89456 -9.89307 -9.88980 -9.88734 -9.88627 -9.88610 -9.88536 -1.03342 -1.00027 -0.95048 -0.92496 -0.79639 -0.74601 -0.73501 -0.72575 -0.70687 -0.70315 -0.69434 -0.67495 -0.66099 -0.63452 -0.62338 -0.59573 -0.58247 -0.57134 -0.55808 -0.54206 -0.51851 -0.51322 -0.51077 -0.49569 -0.49298 -0.47784 -0.46652 -0.46594 -0.45028 -0.43773 -0.42761 -0.42204 -0.41742 -0.40715 -0.40568 -0.40447 -0.39326 -0.39259 -0.38753 -0.38412 -0.37571 -0.36863 -0.36352 -0.36017 -0.35570 -0.34934 -0.34726 -0.34216 -0.33214 -0.32373 -0.32237 -0.32111 -0.31977 -0.31587 -0.31294 -0.30442 -0.30136 -0.29497 -0.29232 -0.28863 -0.27995 -0.27857 -0.27846 -0.27248 -0.26414 -0.25580 -0.22919 -0.22614 -0.22130 -0.22108 -0.18931 -0.05016 -0.04317 -0.03765 -0.02374 -0.02151 0.01892 0.04050 0.05420 0.05884 0.06648 0.08190 0.08760 0.09689 0.09907 0.10048 0.10444 0.11116 0.11419 0.11750 0.12301 0.12580 0.12604 0.12852 0.13478 0.13750 0.14254 0.14714 0.14859 0.14930 0.15392 0.15701 0.15988 0.16400 0.16520 0.16581 0.17398 0.17773 0.18116 0.18576 0.18964 0.19133 0.19479 0.19779 0.19975 0.20195 0.20436 0.21236 0.21714 0.22137 0.22513 0.22832 0.23222 0.23336 0.24194 0.24337 0.25175 0.25496 0.25976 0.26565 0.26984 0.27254 0.27460 0.28487 0.29175 0.29602 0.29620 0.30084 0.30380 0.30491 0.31010 0.31811 0.32164 0.32368 0.33108 0.33293 0.33538 0.34079 0.34920 0.35112 0.35650 0.36334 0.36429 0.36939 0.37135 0.38115 0.38358 0.38565 0.39128 0.39863 0.40096 0.40554 0.40643 0.40996 0.42333 0.43038 0.43580 0.44091 0.44462 0.45100 0.45503 0.45551 0.46901 0.48000 0.49209 0.49651 0.49834 0.50349 0.50876 0.51092 0.51584 0.52541 0.53157 0.53487 0.54230 0.55648 0.56339 0.57020 0.57663 0.59030 0.59394 0.59736 0.60735 0.61432 0.63670 0.65533 0.66651 0.67610 0.69683 0.71570 0.74866 0.75649 0.76780 0.78460 0.79864 0.80777 0.81197 0.82101 0.82497 0.83791 0.84984 0.86224 0.87314 0.87971 0.89117 0.89944 0.91532 0.92125 0.93285 0.93549 0.94922 0.96286 0.97270 0.97870 0.99018 1.00025 1.00978 1.02161 1.03183 1.03487 1.04813 1.05245 1.06051 1.07356 1.07722 1.09779 1.11544 1.12244 1.12844 1.13794 1.14130 1.15214 1.16150 1.16636 1.17403 1.17780 1.18896 1.19902 1.20448 1.23294 1.23519 1.25802 1.26348 1.27614 1.30049 1.31985 1.33652 1.36482 1.37983 1.40242 1.43407 1.46065 1.47198 1.55034 1.71146 1.74798 1.77021 1.79525 22.28564 22.40488 22.42759 22.43093 22.46126 22.52342 22.52762 22.56039 22.57558 22.59126 22.60637 22.63505 22.64467 22.65582 22.66440 22.67467 22.68508 22.69172 22.69591 22.69698 22.71676 22.77874 41.52689 41.53436 41.54856 41.55163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C C C C C 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 -0.289979 -0.275660 -0.258512 -0.233857 -0.378272 -0.374082 -0.376518 -0.378671 -0.385489 -0.373261 -0.517148 -0.200859 -0.460166 0.577538 0.264120 -0.529561 -0.492092 -0.447366 0.200456 0.159101 -0.032221 -0.323251 -0.013390 -0.211763 -0.601878 -0.594214 0.191033 0.191999 0.195132 0.197095 0.199995 0.221794 0.188150 0.203569 0.214282 0.206814 0.201664 0.190667 0.231900 0.229779 0.268025 0.204789 0.201075 0.224713 0.224018 0.263700 0.245811 0.213581 0.252156 0.237692 0.240235 0.240619 0.215395 0.216362 0.217367 0.217585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.289979 -0.275660 -0.258512 -0.233857 0.004760 0.018146 0.045271 0.013048 0.035607 0.019070 -0.055470 0.067166 -0.054302 0.577538 0.264120 -0.080830 -0.228393 -0.201555 0.200456 0.159101 0.181360 -0.071095 0.224302 0.269091 -0.170121 -0.159262 0.00000 -3.27145082e-01 1.15364202e-01 -6.69918009e-01 3.22200642e+02 2.92040540e+01 2.31118881e+02 1.69911611e+00 -6.71875952e+00 1.95524847e+02 -58.5256 -11.2278 -5.5924 -0.0010 -0.0008 -0.0005 0.9703 5.5434 12.3596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.4698 -10.8871 11.9247 14.4148 21.6660 34.1541 44.8876 50.8665 52.7440 61.7358 66.3809 80.4272 86.2579 96.4918 113.4814 134.7498 140.1157 147.3007 155.2847 165.0381 188.4106 212.1738 217.1220 251.3777 258.2391 275.6341 288.9324 335.8309 356.3166 375.9357 396.7008 411.0699 419.6398 453.1920 462.9565 481.2468 492.4004 546.8819 580.5545 594.2182 627.3918 636.6533 652.5563 655.4185 680.0225 716.8187 722.2605 727.7744 754.3516 760.4324 780.2091 793.7392 810.5677 820.5086 840.5160 861.2075 865.4229 866.0972 903.1285 917.2841 918.4859 923.0214 939.8895 940.3372 944.7498 957.5517 966.7172 978.4694 986.9629 1003.8212 1007.7167 1013.4985 1020.2330 1036.0253 1049.6648 1054.6589 1060.7377 1063.3095 1067.9132 1079.3973 1081.8524 1105.4409 1120.2636 1121.7274 1147.2785 1168.0192 1172.8103 1185.1193 1202.3065 1212.5045 1215.6715 1226.6999 1249.6703 1251.0843 1252.8393 1259.2014 1272.5434 1273.2303 1281.3755 1285.0445 1287.1459 1291.8935 1295.7668 1305.4463 1309.3957 1316.9244 1326.8459 1336.8369 1346.7567 1358.0490 1364.7048 1365.9720 1412.0793 1425.1119 1425.2027 1443.1418 1447.8424 1448.2203 1456.9231 1458.8551 1461.4389 1462.4365 1468.4706 1476.1545 1478.7207 1484.7593 1486.9477 1609.6482 1630.0701 1638.3813 1656.8466 1658.4819 2950.8928 2951.6717 2952.5116 2957.2922 2964.0483 2967.6602 2979.2406 2984.0272 2986.1592 2993.0236 3002.9591 3004.3394 3011.2159 3016.6375 3028.4741 3039.1401 3040.9121 3051.6110 3055.2026 3071.2893 3080.0075 3085.1910 3088.9256 3089.6251 3107.3307 3150.1132 3167.6233 3183.7510 3192.7199 3194.8943 2.6532 3.5485 3.4094 4.9297 3.7620 4.7379 5.1215 3.8953 2.9566 3.2555 4.7206 1.9347 3.5212 2.8328 2.5466 1.8586 3.2017 2.5836 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