Gaussian 09 GINC-KIMIK2035 CBGUSER 000253293 EM64L-G09RevD.01 15-Feb-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 310.1962999999998 0 1 AuxInfo=1/0/N:24,22,21,23,10,13,11,12,19,14,17,20,8,9,7,16,18,15,6,4,5,3,2,1/CRV:4.3,12.3,16.3,17.3,20.1,21.1/rA:51OOOO1O1NCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s8;s6s10;s6;s9s12;s2s8;s3;s1s4;s15;s2s5s15;s17;s16s19;s15;s17;s20;s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16068.inp" -scrdir="/scratch/" chk=000253293.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 000253293 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 19 19 19 20 21 21 21 22 22 22 23 23 24 24 24 9 16 14 18 15 48 16 18 7 11 12 8 9 25 10 14 26 13 27 11 28 29 30 31 13 32 33 34 35 36 37 17 18 21 20 19 22 38 20 39 40 23 41 42 43 44 45 46 24 47 49 50 51 1.4566 1.3884 1.4655 1.3666 1.429 0.9865 1.2107 1.2096 1.5083 1.497 1.5049 1.5557 1.5544 1.116 1.5436 1.5284 1.1229 1.5324 1.1114 1.5394 1.1045 1.1015 1.1121 1.105 1.5388 1.1052 1.1124 1.1015 1.106 1.1048 1.1052 1.5534 1.5559 1.5281 1.4789 1.5446 1.5307 1.1234 1.5069 1.1132 1.1122 1.3443 1.0993 1.0965 1.0977 1.0979 1.0972 1.0951 1.4822 1.1 1.1043 1.1037 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 15 7 7 11 6 6 6 8 8 9 7 7 7 10 10 14 1 1 1 7 7 13 8 8 8 11 11 28 6 6 6 10 10 30 6 6 6 13 13 32 9 9 9 12 12 34 2 2 2 8 8 36 3 3 3 17 17 18 1 1 4 15 15 15 19 19 22 2 2 5 17 17 17 20 20 39 16 16 19 15 15 15 41 41 42 17 17 17 44 44 45 20 20 24 23 23 23 49 49 50 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 16 18 48 11 12 12 8 9 25 9 25 25 10 14 26 14 26 26 7 13 27 13 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 8 36 37 36 37 37 17 18 21 18 21 21 4 20 20 19 22 38 22 38 38 5 15 15 20 39 40 39 40 40 19 23 23 41 42 43 42 43 43 44 45 46 45 46 46 24 47 47 49 50 51 50 51 51 117.8939 118.3415 111.1425 107.0015 108.2839 113.924 108.6454 106.0466 107.0385 114.0663 110.9219 109.7672 105.7684 112.6152 109.8029 111.4957 109.3839 107.7506 108.5455 107.1052 109.2265 106.4036 112.1795 113.1551 105.878 109.9402 112.7194 110.8819 111.6582 105.8417 108.1287 106.3079 112.2962 110.8723 112.3083 106.7796 108.5984 112.8237 105.8503 111.6225 110.8221 106.9765 104.4365 112.0294 110.1287 112.2526 111.6899 106.4011 110.6768 108.0598 100.8652 112.2054 113.8565 110.4824 106.3817 106.8731 109.6396 112.4447 115.5361 105.673 120.1579 111.5091 128.3102 111.439 111.7471 107.1797 108.8148 109.0494 108.529 123.1732 110.96 125.6454 113.5058 108.9454 108.9379 108.7785 110.4667 105.9181 112.509 126.3713 121.1167 110.4544 112.4896 111.6181 106.5002 107.8804 107.6479 110.9315 111.538 112.0644 107.4273 106.5879 108.0422 126.822 118.8542 114.3142 109.9519 113.381 111.9881 106.2164 107.2802 107.6839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 16 16 16 9 9 18 18 18 14 14 48 48 48 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 6 6 6 9 9 9 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 14 14 14 26 26 26 7 7 7 10 10 10 26 26 26 1 1 1 7 7 7 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 3 3 3 18 18 18 21 21 21 3 3 17 17 21 21 3 3 3 17 17 17 18 18 18 1 1 4 4 15 15 15 22 22 22 38 38 38 15 15 15 19 19 19 38 38 38 17 17 39 39 40 40 16 16 19 19 20 20 20 47 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 9 9 9 16 16 14 14 14 18 18 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 7 13 27 4 20 8 36 37 5 15 17 18 21 8 9 25 8 9 25 10 30 31 10 30 31 13 32 33 13 32 33 10 14 26 10 14 26 10 14 26 1 13 27 1 13 27 1 13 27 11 28 29 11 28 29 11 28 29 2 36 37 2 36 37 2 36 37 12 34 35 12 34 35 12 34 35 6 30 31 6 30 31 6 30 31 9 34 35 9 34 35 9 34 35 19 22 38 19 22 38 19 22 38 2 5 2 5 2 5 41 42 43 41 42 43 41 42 43 19 23 19 23 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 16 23 16 23 16 23 24 47 24 47 49 50 51 49 50 51 106.2083 -139.2789 -16.3874 14.6355 -163.7665 82.4063 -40.8197 -156.7551 -4.4136 170.4514 167.9862 47.6539 -66.4239 -11.2271 -134.2438 108.6132 111.9774 -11.0393 -128.1823 20.4389 -98.6654 144.907 -99.2009 141.6949 25.2672 -4.6741 -128.968 114.3659 114.2382 -10.0558 -126.7219 -2.1278 119.8848 -120.0472 115.9196 -122.0678 -1.9998 -119.5194 2.4932 122.5612 137.6503 22.6793 -101.5617 18.1254 -96.8457 138.9134 -107.0501 137.9788 13.7379 14.2178 -105.6109 136.5675 -108.5104 131.6609 13.8393 132.417 12.5883 -105.2333 83.3279 -155.878 -29.4524 -157.9575 -37.1634 89.2622 -37.9173 82.8768 -150.6977 -140.9902 97.2742 -20.9363 -25.0462 -146.7818 95.0076 98.5892 -23.1464 -141.3569 -21.6801 94.4914 -146.1409 97.5297 -146.2988 -26.9311 -144.7043 -28.5328 90.8349 18.5668 140.1551 -100.4339 143.5708 -94.8408 24.5701 -97.3004 24.288 143.6989 -36.7444 85.2392 -155.9814 79.9201 -158.0964 -39.317 -158.6617 -36.6782 82.1012 166.1644 -19.1251 49.794 -135.4954 -77.0991 97.6115 -52.2115 66.6369 -172.231 67.9452 -173.2064 -52.0743 -167.0594 -48.211 72.9211 156.0935 -24.5362 -22.1456 157.2247 -66.5531 172.085 56.9758 169.7832 48.4213 -66.6879 51.5657 -69.7962 175.0946 -175.6512 -55.9361 65.3463 -52.1713 67.5439 -171.1738 66.374 -173.9109 -52.6285 -70.501 110.0912 50.9543 -128.4535 166.8097 -12.5981 0.3132 179.1184 179.6338 -1.561 103.071 -15.6553 -137.7604 -75.7807 165.493 43.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17772 LenP2D= 55884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.81D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00311 0.00367 0.00382 0.00398 0.00445 0.00521 0.00691 0.00844 0.00863 0.01087 0.01246 0.01392 0.01426 0.01751 0.02022 0.02186 0.02802 0.02857 0.02938 0.03142 0.03257 0.03438 0.03882 0.04119 0.04220 0.04282 0.04476 0.04586 0.04815 0.04849 0.04871 0.05034 0.05173 0.05202 0.05347 0.05389 0.05454 0.05536 0.05559 0.05673 0.05709 0.05822 0.05847 0.05953 0.05995 0.06108 0.06349 0.06580 0.06713 0.06868 0.06943 0.07111 0.07356 0.07671 0.08239 0.08447 0.08542 0.08885 0.09630 0.09751 0.10255 0.10677 0.11325 0.11648 0.12135 0.12141 0.13634 0.15153 0.15527 0.15670 0.15909 0.15992 0.16000 0.16001 0.16004 0.16006 0.16019 0.16033 0.16050 0.16147 0.16991 0.17124 0.18305 0.18842 0.19855 0.22130 0.22436 0.23507 0.23842 0.24600 0.24885 0.25182 0.25264 0.25436 0.26417 0.26812 0.27219 0.27592 0.27789 0.28036 0.28775 0.29329 0.29542 0.29781 0.30239 0.30693 0.31125 0.31225 0.31399 0.31753 0.31997 0.32272 0.32312 0.32383 0.32400 0.32532 0.32904 0.33099 0.33109 0.33131 0.33155 0.33177 0.33218 0.33265 0.33496 0.33534 0.33629 0.33692 0.33807 0.33889 0.33923 0.33963 0.34008 0.34087 0.34266 0.34838 0.35679 0.36577 0.40637 0.42452 0.47628 0.50023 0.51286 0.60055 0.89570 0.99881 RFO step: Lambda=-2.98166184D-07. 1 2 3 0.00095605 0.00000122 0.00000000 0.00000128 0.00000049 0.00000049 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 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.79781 2.66686 2.84003 2.61355 2.77842 1.88451 2.37810 2.38081 2.84090 2.80707 2.85366 2.98634 2.93581 2.08733 2.95547 2.90233 2.08517 2.90347 2.08594 2.94303 2.08887 2.09070 2.09333 2.08530 2.93376 2.09166 2.09117 2.08322 2.08958 2.08740 2.08611 2.95572 2.92703 2.94264 2.81339 2.94779 2.92468 2.09093 2.87880 2.09115 2.08510 2.59195 2.08086 2.08879 2.08579 2.08865 2.08856 2.08521 2.84547 2.08004 2.09815 2.07532 2.09011 2.01943 2.04111 1.86975 1.84863 1.89528 2.03101 1.87638 1.80741 1.93806 2.00023 1.91641 1.92245 1.82415 1.97594 1.92475 1.91879 1.93830 1.88251 1.94340 1.92212 1.90017 1.81499 1.92006 1.96268 1.81122 1.92110 1.96878 1.92257 1.96742 1.87306 1.84533 1.90321 1.93064 1.92376 1.98402 1.87619 1.85854 1.93686 1.90921 1.95474 1.92713 1.87759 1.77757 1.96746 1.90771 1.97520 1.94240 1.89173 1.97206 1.87749 1.79818 1.93014 1.95076 1.93027 1.89215 1.87708 1.89768 1.99853 1.96416 1.83022 2.12271 1.99557 2.16398 1.96188 1.94793 1.87263 1.88608 1.89582 1.89810 2.16151 1.97148 2.14007 2.02320 1.85842 1.88502 1.89725 1.90567 1.89017 1.98107 2.20005 2.10196 1.89730 1.92935 1.94314 1.88211 1.91129 1.89962 1.91346 1.93343 1.96174 1.88680 1.87295 1.89302 2.28644 2.00095 1.99570 1.90600 1.97193 1.92036 1.88020 1.86117 1.92041 1.46662 -2.81261 -0.65325 0.17392 -2.92294 1.60084 -0.53454 -2.57437 -0.13508 2.85736 2.49884 0.32906 -1.64379 -0.39487 -2.51856 1.70180 1.79862 -0.32508 -2.38790 0.61624 -1.45197 2.77143 -1.49139 2.72359 0.66380 -0.09625 -2.22778 1.98646 1.98632 -0.14521 -2.21415 0.02314 2.11099 -2.06129 2.02166 -2.17367 -0.06277 -2.08721 0.00064 2.11155 2.69823 0.62885 -1.47672 0.65978 -1.40960 2.76802 -1.51134 2.70247 0.59690 0.33552 -1.72150 2.47027 -1.79038 2.43578 0.34437 2.41078 0.35376 -1.73765 1.10118 -3.07635 -0.91758 3.13393 -1.04360 1.11516 -1.03344 1.07222 -3.05220 -2.76130 1.39985 -0.70507 -0.67737 -2.79941 1.37886 1.39929 -0.72274 -2.82766 -0.59168 1.46280 -2.71278 1.46432 -2.76438 -0.65678 -2.72734 -0.67285 1.43475 0.47977 2.59644 -1.55138 2.59995 -1.56656 0.56880 -1.59123 0.52544 2.66080 -0.82173 1.30070 -2.90477 1.27383 -2.88693 -0.80921 -2.92138 -0.79895 1.27876 3.02354 -0.26511 0.91961 -2.36904 -1.24175 1.75279 -0.89217 1.17048 -2.99905 1.20430 -3.01625 -0.90259 -2.89573 -0.83309 1.28058 2.88224 -0.27535 -0.21341 2.91218 -1.00526 -3.11777 1.13856 3.12061 1.00810 -1.01876 1.06420 -1.04831 -3.07517 -3.05670 -0.97582 1.14502 -0.89098 1.18990 -2.97244 1.16397 -3.03834 -0.91749 -1.17211 1.98448 0.91944 -2.20715 2.97815 -0.14844 0.00215 3.12767 3.12672 -0.03094 1.79191 -0.30016 -2.45407 -1.33365 2.85747 0.70355 -0.00001 -0.00008 0.00003 -0.00003 -0.00001 -0.00001 -0.00006 -0.00008 0.00000 -0.00005 -0.00011 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00011 -0.00002 0.00013 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 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-0.00035 0.00022 -0.00014 -0.00010 0.00013 0.00015 0.00015 -0.00021 -0.00010 -0.00004 0.00016 0.00031 -0.00004 -0.00022 -0.00015 0.00003 0.00036 -0.00014 -0.00003 -0.00027 0.00003 -0.00001 0.00002 -0.00011 -0.00004 0.00015 -0.00002 0.00017 0.00019 -0.00026 -0.00014 -0.00019 0.00023 0.00021 -0.00020 0.00002 0.00000 -0.00018 -0.00008 0.00010 0.00005 0.00011 0.00000 -0.00007 0.00003 -0.00016 -0.00003 0.00011 0.00027 -0.00003 -0.00017 -0.00004 0.00007 -0.00002 -0.00018 -0.00001 0.00018 -0.00002 -0.00004 0.00006 0.00007 0.00009 -0.00002 -0.00001 -0.00002 -0.00011 -0.00016 0.00011 0.00005 0.00006 0.00006 0.00025 -0.00038 0.00017 -0.00017 0.00107 0.00114 0.00132 0.00013 -0.00039 -0.00060 -0.00056 -0.00050 0.00022 -0.00017 -0.00323 -0.00328 -0.00352 -0.00005 -0.00005 -0.00017 0.00091 0.00091 0.00080 -0.00022 -0.00040 -0.00045 -0.00112 -0.00130 -0.00135 -0.00068 -0.00069 -0.00080 0.00026 0.00025 0.00014 0.00020 0.00046 0.00033 0.00026 0.00051 0.00039 0.00011 0.00037 0.00024 -0.00074 -0.00082 -0.00114 -0.00069 -0.00077 -0.00109 -0.00048 -0.00056 -0.00089 -0.00035 -0.00004 0.00007 -0.00062 -0.00031 -0.00020 -0.00058 -0.00027 -0.00016 0.00033 0.00033 0.00038 0.00048 0.00048 0.00053 0.00049 0.00049 0.00054 0.00048 0.00031 0.00014 0.00042 0.00026 0.00008 0.00059 0.00042 0.00025 0.00040 0.00057 0.00041 0.00034 0.00051 0.00035 0.00006 0.00023 0.00007 0.00018 0.00062 0.00044 0.00033 0.00076 0.00058 -0.00004 0.00040 0.00021 -0.00017 -0.00017 -0.00018 0.00011 0.00011 0.00010 0.00016 0.00016 0.00015 0.00056 0.00017 0.00029 -0.00009 0.00046 0.00008 0.00008 -0.00005 0.00014 0.00000 -0.00014 0.00006 -0.00014 -0.00028 -0.00008 -0.00043 -0.00025 -0.00097 -0.00079 0.00018 -0.00005 0.00012 0.00033 0.00011 0.00027 0.00012 -0.00011 0.00005 -0.00041 -0.00032 -0.00041 -0.00045 -0.00037 -0.00046 -0.00027 -0.00019 -0.00028 -0.00028 -0.00045 -0.00021 -0.00038 -0.00028 -0.00045 0.00021 0.00018 0.00041 0.00038 -0.00356 -0.00316 -0.00317 -0.00353 -0.00313 -0.00314 2.79806 2.66664 2.84025 2.61345 2.77850 1.88451 2.37807 2.38076 2.84066 2.80682 2.85315 2.98658 2.93597 2.08734 2.95540 2.90238 2.08511 2.90341 2.08591 2.94320 2.08898 2.09066 2.09337 2.08531 2.93393 2.09166 2.09125 2.08319 2.08965 2.08742 2.08607 2.95567 2.92729 2.94258 2.81366 2.94783 2.92470 2.09090 2.87884 2.09115 2.08514 2.59191 2.08092 2.08881 2.08579 2.08866 2.08860 2.08528 2.84550 2.08000 2.09821 2.07542 2.09009 2.01938 2.04106 1.86960 1.84894 1.89556 2.03151 1.87629 1.80750 1.93824 2.00022 1.91627 1.92243 1.82410 1.97612 1.92458 1.91894 1.93829 1.88241 1.94328 1.92220 1.89991 1.81507 1.92006 1.96292 1.81138 1.92112 1.96887 1.92223 1.96763 1.87292 1.84523 1.90334 1.93079 1.92390 1.98381 1.87610 1.85850 1.93702 1.90952 1.95470 1.92692 1.87744 1.77761 1.96782 1.90757 1.97517 1.94213 1.89175 1.97205 1.87752 1.79807 1.93011 1.95091 1.93025 1.89232 1.87727 1.89742 1.99839 1.96397 1.83045 2.12291 1.99536 2.16400 1.96188 1.94775 1.87255 1.88618 1.89587 1.89821 2.16151 1.97141 2.14010 2.02304 1.85839 1.88513 1.89752 1.90564 1.88999 1.98102 2.20012 2.10194 1.89712 1.92934 1.94332 1.88209 1.91125 1.89968 1.91353 1.93352 1.96172 1.88678 1.87293 1.89291 2.28628 2.00106 1.99574 1.90606 1.97199 1.92060 1.87982 1.86134 1.92024 1.46768 -2.81148 -0.65193 0.17404 -2.92333 1.60025 -0.53510 -2.57487 -0.13486 2.85719 2.49560 0.32578 -1.64731 -0.39492 -2.51861 1.70164 1.79953 -0.32417 -2.38710 0.61602 -1.45237 2.77098 -1.49251 2.72228 0.66245 -0.09692 -2.22847 1.98566 1.98659 -0.14496 -2.21401 0.02334 2.11145 -2.06095 2.02192 -2.17316 -0.06238 -2.08710 0.00101 2.11180 2.69749 0.62803 -1.47786 0.65909 -1.41037 2.76693 -1.51182 2.70190 0.59601 0.33517 -1.72154 2.47034 -1.79100 2.43548 0.34418 2.41020 0.35349 -1.73781 1.10151 -3.07602 -0.91720 3.13441 -1.04312 1.11569 -1.03295 1.07270 -3.05167 -2.76082 1.40017 -0.70493 -0.67695 -2.79915 1.37894 1.39988 -0.72232 -2.82742 -0.59128 1.46338 -2.71237 1.46466 -2.76387 -0.65643 -2.72728 -0.67262 1.43482 0.47995 2.59706 -1.55095 2.60028 -1.56580 0.56938 -1.59127 0.52583 2.66102 -0.82190 1.30053 -2.90495 1.27394 -2.88681 -0.80912 -2.92122 -0.79879 1.27890 3.02409 -0.26494 0.91990 -2.36913 -1.24129 1.75286 -0.89208 1.17042 -2.99891 1.20429 -3.01639 -0.90253 -2.89587 -0.83336 1.28049 2.88181 -0.27560 -0.21437 2.91140 -1.00508 -3.11782 1.13867 3.12094 1.00820 -1.01849 1.06432 -1.04842 -3.07511 -3.05711 -0.97614 1.14461 -0.89143 1.18954 -2.97290 1.16369 -3.03852 -0.91778 -1.17239 1.98404 0.91923 -2.20753 2.97787 -0.14889 0.00236 3.12786 3.12713 -0.03056 1.78835 -0.30332 -2.45723 -1.33718 2.85433 0.70042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000021 0.006985 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.645379e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 19 19 19 20 21 21 21 22 22 22 23 23 24 24 24 9 16 14 18 15 48 16 18 7 11 12 8 9 25 10 14 26 13 27 11 28 29 30 31 13 32 33 34 35 36 37 17 18 21 20 19 22 38 20 39 40 23 41 42 43 44 45 46 24 47 49 50 51 1.4805 1.4112 1.5029 1.383 1.4703 0.9972 1.2584 1.2599 1.5033 1.4854 1.5101 1.5803 1.5536 1.1046 1.564 1.5358 1.1034 1.5365 1.1038 1.5574 1.1054 1.1063 1.1077 1.1035 1.5525 1.1069 1.1066 1.1024 1.1058 1.1046 1.1039 1.5641 1.5489 1.5572 1.4888 1.5599 1.5477 1.1065 1.5234 1.1066 1.1034 1.3716 1.1011 1.1053 1.1037 1.1053 1.1052 1.1034 1.5058 1.1007 1.1103 1.0982 1.106 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 15 7 7 11 6 6 6 8 8 9 7 7 7 10 10 14 1 1 1 7 7 13 8 8 8 11 11 28 6 6 6 10 10 30 6 6 6 13 13 32 9 9 9 12 12 34 2 2 2 8 8 36 3 3 3 17 17 18 1 1 4 15 15 15 19 19 22 2 2 5 17 17 17 20 20 39 16 16 19 15 15 15 41 41 42 17 17 17 44 44 45 20 20 24 23 23 23 49 49 50 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 16 18 48 11 12 12 8 9 25 9 25 25 10 14 26 14 26 26 7 13 27 13 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 8 36 37 36 37 37 17 18 21 18 21 21 4 20 20 19 22 38 22 38 38 5 15 15 20 39 40 39 40 40 19 23 23 41 42 43 42 43 43 44 45 46 45 46 46 24 47 47 49 50 51 50 51 51 115.7047 116.947 107.129 105.9187 108.5918 116.3684 107.5085 103.5568 111.0425 114.6045 109.8019 110.1485 104.5163 113.2129 110.2799 109.9383 111.0567 107.86 111.3484 110.1293 108.8717 103.9915 110.0114 112.4531 103.7754 110.0712 112.8025 110.1554 112.7246 107.3187 105.7296 109.0459 110.6178 110.2231 113.6757 107.4979 106.4867 110.9737 109.3899 111.9985 110.4167 107.5778 101.8474 112.727 109.3037 113.1705 111.2913 108.3879 112.9906 107.5724 103.0283 110.5889 111.7706 110.5962 108.4121 107.5486 108.7292 114.5076 112.538 104.864 121.6222 114.3375 123.9867 112.4073 111.6081 107.2936 108.0642 108.6226 108.753 123.8457 112.9577 122.6172 115.9206 106.4796 108.0037 108.7043 109.1868 108.2985 113.5067 126.0536 120.4335 108.7072 110.5438 111.3338 107.8367 109.5091 108.8399 109.6331 110.7774 112.3996 108.1055 107.3119 108.4622 131.0036 114.6459 114.3449 109.2057 112.9832 110.0283 107.7274 106.6372 110.0314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 16 16 16 9 9 18 18 18 14 14 48 48 48 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 6 6 6 9 9 9 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 14 14 14 26 26 26 7 7 7 10 10 10 26 26 26 1 1 1 7 7 7 27 27 27 8 8 8 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 3 3 3 18 18 18 21 21 21 3 3 17 17 21 21 3 3 3 17 17 17 18 18 18 1 1 4 4 15 15 15 22 22 22 38 38 38 15 15 15 19 19 19 38 38 38 17 17 39 39 40 40 16 16 19 19 20 20 20 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 9 9 9 16 16 14 14 14 18 18 15 15 15 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 7 13 27 4 20 8 36 37 5 15 17 18 21 8 9 25 8 9 25 10 30 31 10 30 31 13 32 33 13 32 33 10 14 26 10 14 26 10 14 26 1 13 27 1 13 27 1 13 27 11 28 29 11 28 29 11 28 29 2 36 37 2 36 37 2 36 37 12 34 35 12 34 35 12 34 35 6 30 31 6 30 31 6 30 31 9 34 35 9 34 35 9 34 35 19 22 38 19 22 38 19 22 38 2 5 2 5 2 5 41 42 43 41 42 43 41 42 43 19 23 19 23 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 16 23 16 23 16 23 24 47 24 47 49 50 51 49 50 84.0311 -161.1508 -37.4284 9.9646 -167.4721 91.7216 -30.6268 -147.5006 -7.7395 163.7145 143.1728 18.8535 -94.1824 -22.6242 -144.303 97.5062 103.0531 -18.6257 -136.8165 35.308 -83.1916 158.7913 -85.4505 156.0499 38.0328 -5.5145 -127.6426 113.8158 113.808 -8.3201 -126.8616 1.3257 120.9508 -118.1031 115.8326 -124.5423 -3.5962 -119.5882 0.0369 120.983 154.5971 36.0304 -84.6096 37.8025 -80.7642 158.5958 -86.5934 154.8399 34.1999 19.2237 -98.6349 141.5361 -102.5812 139.5602 19.7312 138.1275 20.2689 -99.5601 63.0931 -176.2617 -52.5737 179.5609 -59.7939 63.8941 -59.2116 61.4336 -174.8784 -158.2107 80.2058 -40.3974 -38.8106 -160.3942 79.0026 80.1736 -41.41 -162.0132 -33.9009 83.8124 -155.4307 83.8993 -158.3874 -37.6306 -156.2649 -38.5516 82.2052 27.4885 148.7648 -88.8877 148.9662 -89.7576 32.5899 -91.171 30.1053 152.4528 -47.0814 74.5247 -166.4312 72.9852 -165.4086 -46.3646 -167.3828 -45.7767 73.2674 173.2359 -15.1899 52.6898 -135.736 -71.1468 100.4273 -51.1174 67.0633 -171.8328 69.0011 -172.8183 -51.7144 -165.913 -47.7323 73.3716 165.1403 -15.7766 -12.2273 166.8558 -57.5972 -178.6351 65.2345 178.7977 57.7598 -58.3706 60.9742 -60.0637 -176.1941 -175.1361 -55.9105 65.6049 -51.0493 68.1763 -170.3082 66.6904 -174.0839 -52.5685 -67.1572 113.7025 52.6801 -126.4602 170.6354 -8.5048 0.123 179.2024 179.1479 -1.7727 102.6688 -17.1976 -140.6077 -76.4128 163.7208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1962999999998 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-0.00466 0.00651 0.00343 0.00294 0.00632 -0.00536 -0.02211 -0.02684 0.01934 0.01342 0.00850 0.01682 0.00215 0.00497 0.03813 -0.00347 0.03937 -0.01965 0.05490 0.11238 0.05857 0.01414 0.03242 0.00847 -0.01937 -0.00626 -0.04389 0.01327 0.02018 -0.00541 -0.01894 0.00804 -0.10864 -0.00472 0.02138 0.03412 0.00943 0.01225 -0.07072 -0.00795 -0.01284 0.02468 0.02236 0.03600 -0.06218 -0.00810 -0.06364 -0.03628 -0.00276 -0.15090 0.19050 0.11682 -0.24805 0.03138 -0.06953 -0.37557 0.10559 0.01745 -0.40512 0.39530 -0.11943 -0.05403 -0.01174 0.10007 -0.38409 0.03392 -0.13733 -0.00473 -0.25050 -0.06066 -0.17743 0.09060 0.34393 0.28973 -0.31486 -0.39370 0.23228 0.19573 -0.49371 0.59041 -0.71085 0.04450 0.14555 -0.57563 0.32975 0.46643 1.30264 0.22763 0.03410 0.42730 -0.15947 -0.10953 0.29537 0.16058 -0.01591 -0.34651 0.03417 -0.19445 0.11589 -0.10428 0.08506 -0.27752 -0.00110 -0.33706 0.05151 -0.03558 -0.02408 -0.51507 0.01719 0.03371 0.28322 -0.16315 0.01459 -0.45675 0.64287 -0.23216 -0.08512 0.33202 0.01930 -0.73801 0.16053 0.02867 0.03035 -0.10263 0.43510 -0.05158 -0.04940 0.14706 0.48118 -0.07347 -0.15007 0.31247 0.12197 0.14767 -0.28662 0.05666 0.28355 0.35896 0.25736 -0.05353 -0.06305 0.40019 0.22735 -0.03366 0.40500 0.05249 -0.48802 0.22197 -0.05684 -0.18172 0.26313 0.16341 0.09605 -0.28514 -0.02610 -0.04300 0.10563 -0.20330 0.23719 -0.10209 0.18095 -0.15738 -0.26979 0.00598 -0.27037 0.02480 0.23225 -0.22248 -0.22771 -0.14873 -0.01704 -0.16327 -0.48136 -0.22030 0.37448 -0.11708 -0.41922 0.55185 -0.93530 -0.25558 0.08767 -0.52727 -0.16142 0.31737 -0.34350 -0.11583 1.24743 0.17957 -0.01086 0.09037 0.58324 0.90905 0.89763 0.62277 0.35439 1.11335 0.17096 0.70147 -0.05620 -0.07648 0.06282 -0.37547 0.00190 0.33430 -0.62284 -0.24166 0.54479 0.08900 -0.34682 -0.02435 0.69748 -0.32099 0.02766 -0.18961 -0.06883 -1.01456 0.03638 0.20037 0.13963 -0.17004 0.21014 0.01734 -0.06542 -0.11402 0.06331 -0.03041 0.02561 0.04095 0.00616 -0.00367 -0.01713 -0.02265 0.04476 -0.10294 0.03288 -0.03477 0.06924 -0.03350 -0.02089 0.02773 -0.00503 0.04295 -0.03782 -0.00569 0.00371 0.00542 -0.00262 0.00857 -0.00311 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1.2132 -2.0989 -1.6237 2.9178 -137.1767 -141.0915 -146.6598 5.8016 -5.4648 -5.5603 4.4659 0.5512 -5.0171 5.8016 -5.4648 -5.5603 10.6882 -37.4870 -22.8228 6.1766 -5.2361 -24.3862 -11.5928 -1.4556 -8.5220 7.3305 -6244.2606 -2210.6214 -1255.2121 34.5826 -158.4739 -47.8768 -15.1254 -4.7137 -29.4342 -1325.6859 -1255.4570 -598.1534 58.1143 13.0756 -3.0925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:24,22,21,23,10,13,11,12,19,14,17,20,8,9,7,16,18,15,6,4,5,3,2,1/CRV:4.3,12.3,16.3,17.3,20.1,21.1/rA:51OOOO1O1NCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s8;s6s10;s6;s9s12;s2s8;s3;s1s4;s15;s2s5s15;s17;s16s19;s15;s17;s20;s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4101691 0.1804140 0.1594235 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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17676 LenP2D= 55325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 285 285 286 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1130.96840369847 -1131.14731481212 -0.178911113653 -1131.30481040158 -0.157495589456 -1130.19114723551 1.113663166064 -1131.38339160948 -1.192244373971 -1131.48835398252 -0.104962373038 -1131.49661974703 -0.008265764503 -1131.49712754153 -0.000507794509 -1131.49713917657 -0.000011635036 -1131.49716532237 -0.000026145803 -1131.49735281465 -0.000187492276 -1131.49735772246 -0.000004907813 -1131.49735559586 0.000002126606 -1131.49735815956 -0.000002563705 -1131.49735819386 -0.000000034297 -1131.49735819609 -0.000000002230 -1131.49735819633 -0.000000000245 -1131.49735819642 -0.000000000090 -1131.49735819644 -0.000000000014 -1131.49735820 19 1.127141935065e+03 -7.436703239280e+03 2.781224826990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 4.77293356e-01 -8.25775754e-01 -6.38822760e-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 8 8 8 8 8 7 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 0.004966878 -0.001340496 -0.007990027 -0.007260478 0.004167177 0.020592221 -0.019244949 0.008724906 -0.018261645 -0.017225958 0.023951212 0.063921754 0.012076713 -0.017943869 -0.065875306 0.000723501 0.004577570 -0.021502654 0.005043527 -0.002784620 0.013504614 -0.005191979 -0.000283948 -0.008602782 0.004484033 0.004590701 0.004203423 0.003378074 0.000002688 -0.009085988 0.004707211 -0.011744154 0.014113779 0.011239483 0.004640630 0.015818555 0.005717671 0.004232915 -0.001630607 0.001389600 -0.006024017 0.003333723 0.015932578 -0.002175306 -0.003636347 0.006898354 -0.015706527 -0.051914321 0.006091337 -0.000073729 0.013967561 -0.018915594 0.017772628 0.052117693 -0.011598232 0.011220226 -0.001991222 -0.015754364 0.002986370 0.019051364 -0.006217391 -0.005950542 0.012168212 -0.003820205 -0.000398465 0.004362413 0.002476225 0.000673306 -0.018854370 0.017932960 0.005518019 -0.007557272 -0.003811439 0.002106516 -0.006598477 0.006608262 -0.009823912 0.009494140 0.001693814 -0.003026290 -0.004672500 0.001012617 0.001577851 -0.000157263 -0.000758648 -0.002536331 0.000058024 -0.000494445 -0.001297103 -0.004779216 0.000452245 0.002646571 0.002588468 -0.000263874 -0.003141171 -0.000225491 0.000066555 0.003663255 -0.004766293 -0.000001106 0.001158928 0.001058750 -0.001777552 -0.003191742 0.000939713 0.001320080 0.000332559 -0.001230752 0.005933031 -0.001934470 -0.003019722 -0.008978460 0.001283922 -0.005529707 0.002030346 -0.005195170 0.001168461 0.005539250 -0.001992552 0.003200800 -0.001998642 0.002979157 0.000274350 0.003094389 -0.003461220 -0.005846290 0.002281603 -0.001238076 0.003646907 0.001676859 0.004336743 0.001680056 -0.004120809 0.000333981 -0.003849501 -0.001118651 -0.005078594 0.003499102 -0.001572381 0.000021523 0.005037530 0.002944794 -0.003441555 -0.001754830 -0.000001090 -0.003395555 -0.002926421 -0.003810866 -0.001206062 -0.001669309 -0.003774879 0.000886124 -0.005873300 0.065875306 0.012191521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.52698508325 -1131.52701055372 -0.000025470471 -1131.52701041872 0.000000134999 -1131.52701073319 -0.000000314464 -1131.52701078000 -0.000000046813 -1131.52701080413 -0.000000024130 -1131.52701080551 -0.000000001385 -1131.52701080555 -0.000000000038 -1131.52701080556 -0.000000000009 -1131.52701081 9 1.126052719613e+03 -7.377549800974e+03 2.752253146207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 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 -18.816535 -18.800276 -18.772586 -18.752648 -18.752455 -13.989578 -10.035144 -10.021732 -9.973095 -9.962511 -9.959194 -9.927839 -9.926297 -9.924694 -9.918979 -9.917142 -9.912371 -9.905685 -9.905487 -9.902912 -9.890314 -9.888736 -9.888630 -9.875924 -1.018992 -1.000575 -0.945754 -0.924021 -0.920125 -0.858447 -0.752139 -0.742577 -0.721819 -0.718535 -0.679079 -0.658722 -0.655745 -0.649989 -0.612895 -0.596729 -0.571925 -0.564343 -0.541695 -0.529188 -0.523220 -0.511391 -0.500563 -0.487847 -0.468756 -0.458694 -0.432220 -0.427962 -0.426799 -0.424525 -0.419053 -0.412060 -0.399717 -0.393515 -0.391223 -0.386870 -0.379373 -0.374527 -0.371367 -0.362875 -0.359500 -0.351171 -0.346772 -0.345919 -0.337869 -0.333740 -0.330218 -0.329476 -0.323064 -0.320643 -0.316166 -0.313542 -0.308748 -0.303376 -0.298868 -0.293505 -0.289201 -0.280219 -0.278629 -0.273621 -0.261993 -0.249266 -0.240960 -0.223775 -0.223114 -0.213330 -0.165818 -0.079924 -0.054812 0.027018 0.030287 0.046211 0.054457 0.071138 0.077484 0.085191 0.090371 0.093973 0.094721 0.106970 0.109696 0.114656 0.115196 0.120300 0.124310 0.126597 0.130926 0.136415 0.137430 0.139605 0.142211 0.147796 0.151657 0.154523 0.156536 0.160438 0.165430 0.170687 0.172718 0.174093 0.177826 0.179924 0.182203 0.190355 0.192094 0.198783 0.203072 0.206589 0.209925 0.212527 0.224749 0.227983 0.233475 0.237008 0.240668 0.249451 0.251972 0.256615 0.265190 0.270470 0.277274 0.280247 0.284577 0.287509 0.290538 0.297878 0.305731 0.308498 0.313665 0.319750 0.324599 0.333504 0.336483 0.343224 0.348812 0.352989 0.365321 0.368655 0.371166 0.378310 0.380665 0.388965 0.391636 0.397484 0.404452 0.409916 0.416213 0.423725 0.426085 0.434163 0.438789 0.453376 0.454708 0.463268 0.463853 0.473106 0.479420 0.482763 0.491015 0.500055 0.509182 0.513204 0.516730 0.527942 0.545650 0.553813 0.561750 0.575626 0.583407 0.596349 0.606725 0.610356 0.645764 0.655400 0.664090 0.683818 0.700863 0.711547 0.731964 0.740454 0.757990 0.778288 0.781370 0.799376 0.813416 0.837114 0.848278 0.868274 0.875033 0.879147 0.886313 0.892190 0.902553 0.909865 0.919091 0.942019 0.947883 0.964587 0.966724 0.973000 0.977799 0.995802 1.000664 1.027886 1.032221 1.040076 1.059481 1.060720 1.064514 1.072946 1.084047 1.093221 1.094633 1.105244 1.108313 1.126316 1.129374 1.131324 1.144991 1.153921 1.161453 1.163579 1.173595 1.186284 1.201693 1.231199 1.235021 1.243334 1.263418 1.284084 1.293522 1.327498 1.344735 1.351916 1.368618 1.398050 1.422327 1.454718 1.470860 1.505304 1.627972 1.741678 1.770615 1.783387 1.830259 1.836542 22.369421 22.437048 22.445511 22.525968 22.552433 22.571567 22.586809 22.597425 22.626767 22.633045 22.641772 22.651280 22.666249 22.669615 22.695253 22.697231 22.697543 22.738357 31.563215 41.522748 41.547856 41.554972 41.586038 41.587575 29.115201 29.115009 29.116782 29.117736 29.116495 22.048735 15.955204 15.955252 15.959755 15.957935 15.958257 15.957306 15.958778 15.958078 15.955401 15.954617 15.957138 15.957254 15.956248 15.958417 15.955251 15.955700 15.956231 15.956380 2.469652 2.468201 2.675657 2.774930 2.648942 1.628258 1.517810 1.450503 1.535259 1.610411 1.506749 1.497057 1.594777 1.492004 1.619953 1.504052 1.538452 1.589469 1.457734 1.587425 1.384443 1.427997 1.600889 1.464596 1.565607 1.179544 1.397190 1.322035 1.419068 1.420968 1.436692 1.480271 1.394872 1.196447 1.489040 1.534382 1.508014 1.526968 1.367747 1.039038 1.223997 1.265062 1.385138 1.508537 1.501279 1.346475 1.261721 1.198387 1.279103 1.445681 1.419683 1.608826 1.476590 1.535490 1.611871 1.356696 1.458995 1.599008 1.984398 1.752918 2.151515 2.282011 2.329063 1.788140 2.264787 2.031749 1.782978 1.857992 2.316335 1.945902 2.049129 2.024172 1.533650 1.321341 1.269664 1.444477 1.335597 1.258067 1.356743 1.160832 1.300039 1.316542 1.407514 1.508362 1.259360 1.299606 1.549284 1.561141 1.236558 1.416714 1.424327 1.237961 1.182770 1.442400 1.275218 1.422365 1.327759 1.375282 1.300790 1.584528 1.453151 1.472240 1.584189 1.475472 1.571253 1.397605 1.473428 1.445915 1.390926 1.430320 1.331426 1.447881 1.577327 1.569612 1.699400 1.305819 1.690756 1.723160 1.704933 1.513779 1.619022 2.036374 1.264455 1.733016 1.559954 1.661090 1.946683 1.669016 1.758900 1.582650 1.717702 1.718122 1.921626 1.775319 1.914429 1.705675 1.902306 2.028768 2.192490 2.024767 2.351866 2.245926 2.296326 2.387582 2.347542 2.069646 1.977432 2.036459 2.284263 2.167673 2.108351 1.981673 2.036131 2.130344 2.244298 2.180580 2.477030 2.116741 2.018060 2.179559 1.932653 1.993384 2.620939 1.942069 1.817147 2.060317 2.094571 2.171019 2.132685 2.551948 2.016391 2.124724 2.130372 2.066075 2.181340 2.047641 2.105149 2.308646 2.227959 2.467680 2.428843 2.607215 2.491565 2.574786 2.627026 2.645716 2.688817 2.943092 2.760806 2.810113 2.765744 2.979519 2.917325 2.738338 2.847286 2.912327 2.958031 3.022000 2.924108 3.025338 2.911500 2.897900 3.049461 2.938143 2.895618 2.961062 2.765139 2.867916 2.735475 2.821995 2.779540 2.695477 2.730436 2.807062 2.721972 2.695587 2.751309 2.741949 2.789643 2.800524 2.813218 2.710795 2.788203 2.715433 2.700123 2.912525 2.792023 2.972773 2.837320 2.766674 2.919814 3.154312 2.908705 3.060407 3.207764 3.118717 3.009493 3.312722 3.044613 3.082924 4.143330 5.069893 5.224121 5.102307 5.395499 5.262451 57.412487 57.406151 57.413647 57.410577 57.404072 57.408473 57.403275 57.403973 57.392054 57.395380 57.389370 57.398454 57.377417 57.400948 57.379424 57.402294 57.380004 57.389635 80.071995 105.847452 105.844669 105.845410 105.838703 105.838464 1.126052719613D+03 PT12186S 2018-02-15T07:07:57.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13234 0.85929 0.94381 0.90305 1.01273 1.25142 1.18331 0.17540 0.46808 0.37755 1.13231 0.85933 0.94314 0.88935 1.04144 1.21955 1.19030 0.20404 0.42879 0.33377 1.13226 0.85951 0.93597 0.92628 1.27001 1.19356 1.00626 0.48767 0.41621 0.23826 1.13243 0.85922 0.97016 0.84367 1.30222 1.03500 1.07987 0.43160 0.34856 0.21207 1.13243 0.85922 0.96936 0.84235 1.26306 1.04974 1.10498 0.39932 0.36272 0.22952 1.15954 0.83067 0.84301 0.76860 0.91232 0.90359 1.15734 0.09145 0.07403 0.34759 1.17441 0.81393 0.73213 0.61639 0.78688 0.87724 0.91750 0.00838 0.05021 0.20452 1.17429 0.81399 0.72592 0.57271 0.88616 0.87575 0.87668 0.04714 0.02495 0.06041 1.17443 0.81396 0.74360 0.58474 0.77595 0.90512 0.87452 0.01017 0.06134 0.12754 1.17428 0.81417 0.72444 0.63956 0.85096 0.91606 0.90357 0.08268 0.24320 0.17653 1.17437 0.81418 0.73595 0.61571 0.91004 0.85192 0.86041 0.14575 0.15063 0.17489 1.17436 0.81420 0.73403 0.61920 0.89344 0.79976 0.93060 0.13130 0.07421 0.23047 1.17426 0.81418 0.72726 0.62215 0.85447 0.91070 0.91641 0.09067 0.19744 0.20947 1.17444 0.81401 0.75179 0.64387 0.71635 0.89183 0.97726 0.05347 0.14266 0.22760 1.17444 0.81377 0.74346 0.51029 0.82289 0.90516 0.79448 0.01264 0.05653 -0.06487 1.17453 0.81362 0.80220 0.25220 0.84571 0.76094 0.88070 0.06291 0.14150 0.11484 1.17432 0.81404 0.72411 0.57823 0.90809 0.83577 0.87654 0.10956 0.01872 0.05592 1.17457 0.81369 0.80684 0.24766 0.88974 0.74588 0.83157 0.08779 0.16647 0.09230 1.17424 0.81410 0.71875 0.72187 0.88045 0.87801 0.92384 0.13318 0.14378 0.19881 1.17432 0.81385 0.75325 0.38634 0.88472 0.80961 0.92540 -0.14067 0.22604 -0.13188 1.17420 0.81420 0.72528 0.71345 0.92487 0.88360 0.92522 0.23485 0.16446 0.23066 1.17420 0.81426 0.72374 0.71300 0.88930 0.92805 0.90965 0.17393 0.23211 0.21931 1.17445 0.81393 0.75860 0.54072 0.92862 0.71098 0.94096 0.11813 0.20372 0.07328 1.17416 0.81427 0.72435 0.71466 0.90422 0.92098 0.92570 0.16316 0.22324 0.20867 0.51642 0.24018 0.50377 0.17964 0.50851 0.20689 0.51590 0.25874 0.51557 0.25573 0.51602 0.25538 0.51635 0.26957 0.51694 0.27892 0.51560 0.25737 0.51473 0.23766 0.51156 0.26229 0.51305 0.26296 0.51564 0.25111 0.50777 0.22774 0.50743 0.27012 0.50663 0.24237 0.50984 0.23410 0.51377 0.26095 0.51078 0.25034 0.51319 0.25905 0.51342 0.25524 0.51758 0.25578 0.51406 0.23525 0.48228 0.16352 0.50479 0.25569 0.50593 0.22954 0.51191 0.26876 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 O O O O O N 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 -0.306986 -0.242021 -0.465994 -0.214798 -0.212695 -0.088144 -0.181595 -0.057995 -0.071375 -0.525446 -0.433837 -0.401576 -0.517004 -0.393259 0.231212 0.150862 -0.095293 0.143477 -0.587023 0.299014 -0.790808 -0.777553 -0.263400 -0.773402 0.243398 0.316582 0.284591 0.225363 0.228704 0.228604 0.214085 0.204138 0.227029 0.247612 0.226148 0.223997 0.233253 0.264489 0.222455 0.250994 0.256052 0.225277 0.238881 0.227754 0.231334 0.226636 0.250684 0.354205 0.239519 0.264528 0.219331 0.00000 -13.98958 -10.03514 -10.02173 -9.97309 -9.96251 -9.95919 -9.92784 -9.92630 -9.92469 -9.91898 -9.91714 -9.91237 -9.90568 -9.90549 -9.90291 -9.89031 -9.88874 -9.88863 -9.87592 -1.01899 -1.00057 -0.94575 -0.92402 -0.92013 -0.85845 -0.75214 -0.74258 -0.72182 -0.71853 -0.67908 -0.65872 -0.65575 -0.64999 -0.61289 -0.59673 -0.57193 -0.56434 -0.54170 -0.52919 -0.52322 -0.51139 -0.50056 -0.48785 -0.46876 -0.45869 -0.43222 -0.42796 -0.42680 -0.42452 -0.41905 -0.41206 -0.39972 -0.39351 -0.39122 -0.38687 -0.37937 -0.37453 -0.37137 -0.36288 -0.35950 -0.35117 -0.34677 -0.34592 -0.33787 -0.33374 -0.33022 -0.32948 -0.32306 -0.32064 -0.31617 -0.31354 -0.30875 -0.30338 -0.29887 -0.29351 -0.28920 -0.28022 -0.27863 -0.27362 -0.26199 -0.24927 -0.24096 -0.22377 -0.22311 -0.21333 -0.16582 -0.07992 -0.05481 0.02702 0.03029 0.04621 0.05446 0.07114 0.07748 0.08519 0.09037 0.09397 0.09472 0.10697 0.10970 0.11466 0.11520 0.12030 0.12431 0.12660 0.13093 0.13641 0.13743 0.13961 0.14221 0.14780 0.15166 0.15452 0.15654 0.16044 0.16543 0.17069 0.17272 0.17409 0.17783 0.17992 0.18220 0.19035 0.19209 0.19878 0.20307 0.20659 0.20992 0.21253 0.22475 0.22798 0.23347 0.23701 0.24067 0.24945 0.25197 0.25662 0.26519 0.27047 0.27727 0.28025 0.28458 0.28751 0.29054 0.29788 0.30573 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5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13239 0.85925 0.94616 0.91998 0.98352 1.25283 1.18220 0.17768 0.47086 0.37352 1.13238 0.85927 0.94669 0.91390 1.02856 1.20642 1.18365 0.21291 0.42401 0.34744 1.13233 0.85945 0.94036 0.93494 1.17627 1.29598 0.96940 0.44566 0.49853 0.22599 1.13251 0.85915 0.97277 0.86737 1.30719 1.02242 1.04935 0.43818 0.38272 0.21233 1.13252 0.85916 0.97083 0.87087 1.26988 1.05064 1.05905 0.43431 0.38649 0.23123 1.15946 0.83077 0.83487 0.76731 0.88605 0.88934 1.21550 0.05826 0.04335 0.38449 1.17440 0.81397 0.73072 0.61633 0.80544 0.87089 0.90642 0.00717 0.00360 0.21081 1.17433 0.81404 0.72638 0.56853 0.86002 0.86625 0.89692 0.00721 0.03580 0.12957 1.17445 0.81397 0.74227 0.59880 0.75475 0.91000 0.88114 -0.00057 0.07660 0.12164 1.17432 0.81417 0.72373 0.65048 0.85024 0.90878 0.89355 0.10536 0.22193 0.14504 1.17437 0.81417 0.73623 0.62470 0.92544 0.81838 0.87755 0.22336 0.12372 0.16757 1.17437 0.81422 0.73326 0.62912 0.88594 0.83316 0.89914 0.12765 0.08872 0.21473 1.17427 0.81418 0.72554 0.63725 0.84959 0.92035 0.90372 0.10415 0.24108 0.15287 1.17446 0.81400 0.74877 0.66329 0.72685 0.87389 0.96966 0.05845 0.14570 0.23213 1.17451 0.81378 0.74201 0.53404 0.79543 0.90275 0.79784 0.00198 0.06690 -0.05369 1.17462 0.81366 0.79961 0.30846 0.84376 0.73311 0.86582 0.05786 0.16100 0.09848 1.17435 0.81407 0.72447 0.58279 0.90272 0.83019 0.87550 0.10039 0.02870 0.06497 1.17467 0.81370 0.80649 0.28733 0.87361 0.72477 0.82596 0.08253 0.17568 0.06773 1.17426 0.81411 0.72138 0.70735 0.87578 0.87579 0.92204 0.13104 0.14611 0.17997 1.17438 0.81387 0.75195 0.42318 0.87233 0.80191 0.91605 -0.14645 0.22872 -0.13568 1.17425 0.81422 0.72574 0.71717 0.92972 0.86462 0.91624 0.24050 0.15936 0.21261 1.17423 0.81428 0.72228 0.72037 0.87762 0.92297 0.90977 0.16458 0.22906 0.22823 1.17451 0.81394 0.75921 0.55962 0.92994 0.69797 0.92369 0.12268 0.22002 0.05153 1.17419 0.81430 0.72467 0.71959 0.91235 0.91762 0.90591 0.17799 0.21017 0.20357 0.51822 0.21218 0.51388 0.20176 0.51212 0.20937 0.51483 0.26328 0.51286 0.26604 0.51668 0.25331 0.51620 0.25200 0.51591 0.27846 0.51694 0.25126 0.51350 0.24048 0.51253 0.26930 0.51087 0.25268 0.51513 0.24432 0.51266 0.21793 0.50931 0.27265 0.51119 0.25794 0.50914 0.23365 0.51044 0.26815 0.50874 0.26075 0.51053 0.27146 0.50915 0.25363 0.51391 0.25882 0.51560 0.25293 0.47347 0.16569 0.50147 0.25618 0.50685 0.22432 0.50834 0.27278 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 O O O O O N 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 -0.298383 -0.255233 -0.478917 -0.243994 -0.264976 -0.069410 -0.139747 -0.079053 -0.073051 -0.487609 -0.485488 -0.400298 -0.523003 -0.407197 0.224459 0.143615 -0.098150 0.167559 -0.547831 0.299751 -0.754423 -0.763395 -0.253100 -0.760361 0.269606 0.284362 0.278513 0.221888 0.221105 0.230012 0.231802 0.205627 0.231804 0.246020 0.218174 0.236446 0.240546 0.269412 0.218038 0.230875 0.257215 0.221405 0.230510 0.218002 0.237217 0.227277 0.231467 0.360843 0.242351 0.268831 0.218885 0.00000 1.07495444e+00 -6.33846710e-01 -7.00313800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7323 -1.6111 -1.7800 3.6372 -138.0640 -137.9468 -148.9471 -0.4875 -7.1699 -6.9559 3.5886 3.7059 -7.2945 -0.4875 -7.1699 -6.9559 68.8774 -30.5892 -29.0942 13.3736 1.6084 -8.4487 -16.3373 1.8602 -3.6242 10.4833 -6480.6632 -2224.8534 -1322.1978 9.1908 -206.8943 11.0431 73.4495 -53.9464 40.0433 -1374.5362 -1330.2381 -595.8350 41.2461 2.6412 -0.7512 0 -1131.5270108 6.584E-9 4.826E-5 2.6680275,2.7552316,-5.4232591,-0.36246,-5.3306527,-5.1715377 C01 [X(C18H27N1O5)] 1.0749544 -0.6338467 -0.7003138 @ -0.000091251 0.000005058 0.000029726 -0.000077302 0.000000602 0.000009733 -0.000032679 -0.000018877 0.000015881 -0.000004258 0.000019787 -0.000060442 -0.000021734 -0.000026684 0.000086015 0.000075192 0.000014167 -0.000142440 0.000037899 0.000060338 0.000111036 -0.000030783 -0.000069332 -0.000051014 0.000001931 0.000005929 -0.000074705 -0.000062803 0.000003543 -0.000009885 0.000003894 0.000057735 0.000101462 -0.000056647 -0.000175757 0.000086911 -0.000040352 0.000091062 0.000042352 0.000006264 -0.000009465 -0.000018685 -0.000130344 -0.000044596 0.000021817 0.000172378 -0.000046010 0.000160808 0.000074035 0.000020980 0.000024000 0.000177776 0.000054474 -0.000117542 0.000000095 -0.000000233 0.000023941 -0.000012749 -0.000010404 -0.000166428 0.000036337 0.000069323 0.000012456 0.000011402 0.000005640 -0.000030098 -0.000040093 -0.000006399 0.000016132 -0.000072718 -0.000015116 -0.000001321 0.000012733 -0.000008102 -0.000012950 0.000009498 0.000015685 0.000031245 -0.000020184 -0.000008344 0.000007288 0.000022090 -0.000016242 -0.000023630 0.000005379 -0.000006910 -0.000000873 0.000003353 -0.000009818 0.000003621 -0.000002332 -0.000010913 -0.000014872 0.000008867 0.000011209 0.000006966 0.000012547 0.000030872 -0.000003734 0.000027045 -0.000022505 -0.000006802 0.000001273 -0.000030027 -0.000021040 0.000014106 -0.000005524 -0.000012608 -0.000009433 0.000001043 -0.000003635 -0.000000310 -0.000008527 -0.000027591 -0.000030262 -0.000008826 0.000007916 0.000000775 0.000033141 -0.000014246 -0.000030219 0.000010783 0.000006674 -0.000005696 -0.000015493 -0.000009818 -0.000018298 -0.000011597 0.000003303 -0.000008891 0.000010004 0.000004046 -0.000022018 0.000002858 -0.000005554 -0.000008581 -0.000020035 0.000009892 0.000013232 0.000031446 0.000005366 0.000019389 0.000037980 0.000005976 0.000032699 -0.000022223 0.000019677 0.000027440 0.000026640 -0.000012327 0.000022309 0.000007657 -0.000011999 310.1962999999998 AuxInfo=1/0/N:24,22,21,23,10,13,11,12,19,14,17,20,8,9,7,16,18,15,6,4,5,3,2,1/CRV:4.3,12.3,16.3,17.3,20.1,21.1/rA:51OOOO1O1NCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s8;s6s10;s6;s9s12;s2s8;s3;s1s4;s15;s2s5s15;s17;s16s19;s15;s17;s20;s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000253293 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H27NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:24,22,21,23,10,13,11,12,19,14,17,20,8,9,7,16,18,15,6,4,5,3,2,1/CRV:4.3,12.3,16.3,17.3,20.1,21.1/rA:51OOOO1O1NCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s8;s6s10;s6;s9s12;s2s8;s3;s1s4;s15;s2s5s15;s17;s16s19;s15;s17;s20;s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16988.inp" -scrdir="/scratch/" chk=000253293-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 000253293 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000506 0.000125 0.084659 0.024199 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.320322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2367.7169339767 294 684 294 91 91 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 51 51 51 1.00e+00 60 F C18H27NO5 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 0 310.1962999999998 AuxInfo=1/0/N:24,22,21,23,10,13,11,12,19,14,17,20,8,9,7,16,18,15,6,4,5,3,2,1/CRV:4.3,12.3,16.3,17.3,20.1,21.1/rA:51OOOO1O1NCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s7;s8;s6s10;s6;s9s12;s2s8;s3;s1s4;s15;s2s5s15;s17;s16s19;s15;s17;s20;s23;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s19;s19;s21;s21;s21;s22;s22;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4101691 0.1804140 0.1594235 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= 19701 NPrTT= 99375 LenC2= 17676 LenP2D= 55325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 283 284 284 286 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.00774360933 -1131.17034832503 -0.162604715707 -1131.27239404920 -0.102045724163 -1130.42135173779 0.851042311404 -1131.45670044610 -1.035348708301 -1131.51942243638 -0.062721990289 -1131.52580907085 -0.006386634462 -1131.52682405055 -0.001014979705 -1131.52688609129 -0.000062040743 -1131.52690175080 -0.000015659509 -1131.52688181802 0.000019932779 -1131.52688647267 -0.000004654641 -1131.52688478542 0.000001687245 -1131.52688687467 -0.000002089252 -1131.52688692588 -0.000000051205 -1131.52688692871 -0.000000002834 -1131.52688692920 -0.000000000488 -1131.52688692941 -0.000000000208 -1131.52688692938 0.000000000025 -1131.52688693 19 1.126053400299e+03 -7.377550774012e+03 2.752253552807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.56D+02 7.58D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.69D+02 2.27D+00. 153 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.74D-01 4.43D-02. 153 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.15D-04 6.00D-04. 83 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 8.93D-09 4.87D-06. 4 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 5.77D-13 4.87D-08. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 5.73D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 701 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.738 4.730 188.653 -3.528 8.375 195.605 356.947 13.403 293.422 5.691 25.493 434.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10615.300S 2018-02-15T07:52:26.000+01:00 -18.81655 -18.80026 -18.77258 -18.75266 -18.75244 -13.98956 -10.03514 -10.02171 -9.97309 -9.96251 -9.95919 -9.92783 -9.92630 -9.92469 -9.91894 -9.91710 -9.91237 -9.90569 -9.90549 -9.90291 -9.89031 -9.88874 -9.88863 -9.87593 -1.01900 -1.00057 -0.94576 -0.92401 -0.92013 -0.85843 -0.75213 -0.74258 -0.72182 -0.71853 -0.67908 -0.65872 -0.65575 -0.64999 -0.61289 -0.59673 -0.57192 -0.56434 -0.54170 -0.52919 -0.52322 -0.51139 -0.50056 -0.48785 -0.46875 -0.45869 -0.43221 -0.42796 -0.42680 -0.42452 -0.41905 -0.41206 -0.39971 -0.39352 -0.39122 -0.38687 -0.37937 -0.37453 -0.37137 -0.36288 -0.35950 -0.35117 -0.34677 -0.34592 -0.33787 -0.33374 -0.33022 -0.32948 -0.32306 -0.32064 -0.31617 -0.31354 -0.30875 -0.30338 -0.29887 -0.29351 -0.28920 -0.28022 -0.27863 -0.27362 -0.26200 -0.24926 -0.24096 -0.22376 -0.22310 -0.21333 -0.16581 -0.07992 -0.05482 0.02702 0.03028 0.04621 0.05446 0.07114 0.07749 0.08520 0.09037 0.09398 0.09473 0.10698 0.10971 0.11467 0.11519 0.12030 0.12431 0.12661 0.13093 0.13643 0.13743 0.13960 0.14222 0.14781 0.15166 0.15453 0.15654 0.16044 0.16543 0.17068 0.17272 0.17409 0.17782 0.17993 0.18220 0.19036 0.19209 0.19880 0.20308 0.20659 0.20994 0.21254 0.22476 0.22799 0.23348 0.23702 0.24068 0.24947 0.25199 0.25662 0.26520 0.27046 0.27726 0.28026 0.28459 0.28751 0.29055 0.29788 0.30575 0.30853 0.31366 0.31977 0.32460 0.33354 0.33648 0.34325 0.34887 0.35299 0.36533 0.36867 0.37117 0.37832 0.38067 0.38899 0.39165 0.39750 0.40445 0.40994 0.41623 0.42369 0.42610 0.43418 0.43879 0.45345 0.45474 0.46324 0.46387 0.47314 0.47944 0.48279 0.49106 0.50006 0.50919 0.51321 0.51676 0.52794 0.54567 0.55385 0.56174 0.57560 0.58340 0.59640 0.60674 0.61041 0.64578 0.65539 0.66413 0.68384 0.70090 0.71153 0.73201 0.74050 0.75803 0.77829 0.78137 0.79939 0.81337 0.83713 0.84829 0.86826 0.87502 0.87915 0.88631 0.89218 0.90255 0.90987 0.91911 0.94203 0.94789 0.96458 0.96674 0.97299 0.97781 0.99581 1.00067 1.02787 1.03225 1.04010 1.05950 1.06073 1.06451 1.07295 1.08405 1.09322 1.09465 1.10528 1.10832 1.12634 1.12938 1.13133 1.14500 1.15391 1.16146 1.16359 1.17360 1.18630 1.20169 1.23120 1.23503 1.24336 1.26343 1.28410 1.29352 1.32750 1.34474 1.35193 1.36868 1.39805 1.42234 1.45472 1.47084 1.50534 1.62799 1.74168 1.77064 1.78340 1.83025 1.83655 22.36944 22.43705 22.44552 22.52597 22.55243 22.57157 22.58681 22.59744 22.62677 22.63305 22.64177 22.65128 22.66625 22.66962 22.69525 22.69723 22.69754 22.73839 31.56324 41.52274 41.54786 41.55497 41.58605 41.58757 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 O O O O O N 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 -0.298477 -0.255103 -0.478998 -0.244025 -0.264986 -0.069317 -0.139464 -0.079122 -0.073187 -0.487683 -0.485416 -0.400341 -0.523109 -0.407229 0.225164 0.143747 -0.098568 0.167166 -0.547440 0.300104 -0.754571 -0.763620 -0.253643 -0.760237 0.269526 0.284343 0.278564 0.221893 0.221149 0.229992 0.231754 0.205599 0.231849 0.246059 0.218206 0.236484 0.240563 0.269471 0.217952 0.230780 0.257247 0.221383 0.230512 0.218039 0.237274 0.227373 0.231556 0.360820 0.242304 0.268782 0.218880 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 O O O O O N C C C C C C C C C C C C C C C C C C -0.298477 -0.255103 -0.118177 -0.244025 -0.264986 -0.069317 0.130062 0.205221 0.205377 -0.044640 -0.023670 0.037107 -0.058844 0.069818 0.225164 0.143747 0.170902 0.167166 -0.098707 0.300104 -0.045430 -0.080934 -0.022086 -0.030270 0.00000 -1.05160859e+00 -5.14982164e-01 8.23048571e-01 2.47737563e+02 4.72971317e+00 1.88652932e+02 -3.52783579e+00 8.37467561e+00 1.95605266e+02 -19.8882 -8.2162 -3.6779 0.0002 0.0005 0.0007 23.9045 37.9671 51.3478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8777 37.6828 51.2415 64.7660 67.0536 77.7822 88.3429 101.2120 115.7747 134.4094 154.7716 163.3479 186.2732 197.9288 213.2265 230.5672 233.8435 250.8335 261.5086 285.2198 293.5520 306.6888 315.5927 323.1940 344.8262 353.9490 366.2348 378.7828 399.2259 405.7010 419.1315 431.9288 497.8127 510.2690 521.1676 553.9257 568.1726 577.2958 609.3032 632.8038 636.2197 652.7716 702.8791 726.2822 749.7997 785.5794 795.4829 817.9271 835.9495 847.0255 860.2038 881.2681 884.9426 896.5404 904.7065 908.6292 912.3398 938.3225 959.7180 970.2861 988.4327 1006.8205 1013.7483 1020.1809 1022.6697 1042.4323 1046.9265 1060.4968 1061.2849 1067.9135 1083.3279 1097.6358 1097.9673 1103.2798 1118.5569 1127.9950 1142.4869 1147.1475 1165.8176 1180.2923 1193.0239 1210.1597 1220.3444 1225.8885 1238.6147 1244.7481 1259.6437 1269.5561 1282.2243 1291.9246 1293.9479 1298.8130 1314.8016 1320.8514 1323.1714 1327.6898 1330.9427 1344.3556 1357.4908 1360.7376 1374.1686 1379.0647 1383.1596 1387.3580 1390.3527 1442.9156 1445.9312 1454.7404 1460.7226 1465.7348 1467.0495 1471.1323 1476.1618 1478.9728 1484.6610 1492.9056 1496.7412 1585.6210 1593.7213 1656.5689 2963.7648 2978.5021 2984.3246 2984.4839 2991.0606 2997.0101 3002.1831 3006.0279 3016.2566 3019.6755 3024.5750 3031.4620 3039.9523 3046.0280 3050.1929 3056.3778 3072.5431 3072.8567 3078.7069 3085.2646 3087.1991 3090.0607 3091.1443 3093.3699 3116.0933 3134.1635 3460.3859 3.8129 3.6530 4.2156 4.6782 3.2224 5.7260 1.6344 3.8826 2.4837 4.2935 4.1416 2.3661 4.2179 3.6853 2.5756 1.6056 2.2387 1.9359 1.9025 2.5364 3.2436 2.0030 3.3301 2.5613 1.8264 2.7161 2.9575 2.7097 2.2808 2.9411 3.3396 3.8380 4.9195 3.8243 4.2475 4.3671 3.3119 3.7779 3.2207 3.2670 3.4798 2.9789 5.5233 4.7436 5.0419 2.4459 5.1154 2.7252 2.1543 2.1101 1.9593 2.4511 2.4995 1.8103 2.2012 2.6338 2.8741 1.7652 2.2957 1.9063 2.1340 2.4247 1.8749 2.2086 2.0155 2.2518 1.6176 2.1928 4.1500 2.9099 2.4026 2.5435 2.4547 3.1366 1.8874 2.0974 2.4628 2.4209 1.5456 1.3913 2.6486 1.6046 1.4412 1.8074 1.3199 1.7701 1.3007 1.3546 1.3555 1.2696 1.3734 1.3307 1.3356 1.2074 1.3498 1.3032 1.2285 1.3917 1.5322 1.3880 1.2443 1.3019 1.4012 1.1937 1.3088 1.1101 1.1096 1.0780 1.0692 1.0910 1.0490 1.0525 1.0842 1.0931 1.0507 1.0862 1.0522 9.4357 9.2647 7.1252 1.0442 1.0594 1.0428 1.0589 1.0354 1.0610 1.0613 1.0683 1.0573 1.0840 1.0872 1.1002 1.0907 1.0901 1.0865 1.0965 1.1013 1.1000 1.0992 1.1001 1.1028 1.0924 1.0952 1.1082 1.1001 1.0962 1.0648 0.0012 0.0031 0.0065 0.0116 0.0085 0.0204 0.0075 0.0234 0.0196 0.0457 0.0585 0.0372 0.0862 0.0851 0.0690 0.0503 0.0721 0.0718 0.0767 0.1216 0.1647 0.1110 0.1954 0.1576 0.1280 0.2005 0.2337 0.2291 0.2142 0.2852 0.3457 0.4219 0.7183 0.5867 0.6797 0.7895 0.6299 0.7418 0.7045 0.7708 0.8299 0.7479 1.6077 1.4742 1.6701 0.8893 1.9072 1.0742 0.8870 0.8920 0.8542 1.1216 1.1533 0.8573 1.0615 1.2812 1.4095 0.9157 1.2458 1.0574 1.2284 1.4482 1.1353 1.3543 1.2419 1.4417 1.0446 1.4530 2.7540 1.9552 1.6613 1.8055 1.7435 2.2495 1.3913 1.5723 1.8940 1.8770 1.2377 1.1419 2.2211 1.3845 1.2645 1.6003 1.1931 1.6158 1.2159 1.2863 1.3131 1.2485 1.3548 1.3226 1.3604 1.2411 1.3924 1.3535 1.2822 1.4819 1.6636 1.5142 1.3844 1.4588 1.5794 1.3537 1.4906 1.3617 1.3668 1.3441 1.3441 1.3810 1.3302 1.3420 1.3920 1.4087 1.3646 1.4264 1.3888 13.9773 13.8645 11.5204 5.4040 5.5375 5.4718 5.5571 5.4578 5.6148 5.6361 5.6878 5.6674 5.8237 5.8596 5.9570 5.9388 5.9589 5.9556 6.0348 6.1258 6.1199 6.1387 6.1700 6.1925 6.1455 6.1660 6.2481 6.2935 6.3442 7.5121 0.5003 2.8489 1.6333 1.2787 1.5690 1.4418 0.0742 1.3995 0.8764 0.3334 4.2700 0.5064 1.4134 3.0652 10.3147 2.7260 1.4300 3.2538 3.2070 10.8798 2.1077 89.2890 5.7623 22.0844 7.6387 36.1862 7.2422 27.7318 3.2800 4.0083 0.8720 2.2818 1.9991 1.1981 1.9149 0.6099 4.4133 11.1985 2.0715 7.4331 6.7448 3.1660 16.2163 5.0730 6.3128 3.5443 15.0012 10.6274 20.9231 10.4646 2.0387 13.5399 6.5374 9.9146 4.7208 5.0581 26.7742 15.0561 2.6741 30.0569 3.4843 49.1981 32.8455 61.6781 12.0059 18.1939 2.7204 16.2684 18.6027 4.5895 212.8919 35.5978 23.9952 83.7893 4.3102 46.9061 196.8684 10.1212 8.4913 11.1931 121.8668 18.7953 4.1900 24.9885 6.5751 61.8852 4.5013 3.7756 10.6818 1.7478 4.9701 6.4169 9.3837 2.8045 5.8397 2.0193 3.7947 3.5768 19.7405 4.6153 11.3566 5.2139 18.9066 29.4354 16.9935 17.6842 11.2898 10.6399 15.6634 3.6261 26.8254 20.1626 4.9632 17.8872 14.2307 9.0610 2.8352 14.3617 224.2452 75.7837 13.9935 71.9942 52.8944 47.3530 16.8062 30.3528 27.9948 14.4127 31.9375 1.4981 18.8672 25.4652 30.7893 6.7403 5.0367 30.8048 51.7087 5.7553 32.4656 12.1911 41.5525 14.1019 36.7582 13.5137 13.7416 10.4034 26.0441 8 8 8 8 8 7 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 -0.04 0.04 -0.05 0.00 0.00 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