Gaussian 09 GINC-KIMIK2107 CBGUSER 000162669 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:22,23,20,21,19,16,17,8,9,13,14,6,7,18,15,11,10,12,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,16.3,18.3,21.1/rA:52OOO1NCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s5;s10;s2s3s10;s11;s11;s2;s13;s14;s4s15;s16s17;s4;s4;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12201.inp" -scrdir="/scratch/" chk=000162669.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000162669 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 5 33 12 15 12 18 20 21 6 7 10 8 24 25 9 26 27 9 28 29 30 31 11 12 32 13 14 16 34 17 35 18 36 37 19 38 19 39 40 41 42 22 43 44 23 45 46 47 48 49 50 51 52 1.4268 0.972 1.3674 1.4313 1.2244 1.4553 1.4649 1.4649 1.5271 1.5265 1.5204 1.5278 1.0969 1.0945 1.5286 1.0947 1.0967 1.5292 1.0962 1.0947 1.0948 1.0962 1.5241 1.5273 1.1008 1.3948 1.395 1.3949 1.0852 1.3949 1.0862 1.5204 1.0962 1.095 1.3949 1.0862 1.3947 1.0861 1.0976 1.0988 1.0861 1.5193 1.095 1.0979 1.5193 1.0958 1.0961 1.0935 1.0935 1.097 1.0942 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 18 18 20 1 1 1 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 5 5 5 11 11 12 10 10 13 2 2 3 11 11 16 11 11 17 2 2 2 18 18 36 13 13 19 14 14 19 4 4 4 15 15 40 16 16 17 4 4 4 22 22 43 4 4 4 23 23 45 20 20 20 47 47 48 21 21 21 50 50 51 1 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 33 15 20 21 21 6 7 10 7 10 10 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 12 32 12 32 32 13 14 14 3 10 10 16 34 34 17 35 35 18 36 37 36 37 37 19 38 38 19 39 39 15 40 41 40 41 41 17 42 42 22 43 44 43 44 44 23 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 108.3611 115.5957 110.7169 110.7272 110.1702 109.7294 108.8036 108.9209 102.5708 113.4646 113.1405 104.1255 111.0198 113.7483 109.2797 110.0665 108.4902 104.3074 113.5417 111.3438 109.7572 108.7117 109.0059 106.1653 110.4006 111.315 109.7576 111.8502 107.3789 106.2567 111.1951 110.5174 111.7687 109.7978 107.3369 112.6241 111.0983 107.9179 111.3297 107.8288 105.6836 120.0089 119.9908 120.0003 125.322 109.3432 125.329 119.9972 122.2481 117.7469 119.996 121.0058 118.9929 108.7482 106.8303 110.4774 110.1485 113.821 106.5808 120.0002 120.0265 119.9729 120.0051 120.0021 119.9926 110.6742 112.7697 111.0403 109.7218 106.7694 105.5818 120.0012 119.9947 120.0041 111.18 112.116 109.206 110.7345 109.0635 104.2721 111.1846 114.1033 109.1419 110.6374 105.8374 105.4341 113.3815 113.6736 108.4408 109.0686 105.7854 105.9204 112.6373 111.718 109.5138 108.8922 106.6065 107.2056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 15 15 12 12 12 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 12 12 32 32 5 5 11 11 32 32 10 10 14 14 10 10 13 13 11 11 34 34 11 11 35 35 2 2 2 36 36 36 37 37 37 13 13 38 38 14 14 39 39 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 46 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 5 5 12 12 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 7 10 3 10 18 36 37 15 40 41 15 40 41 22 43 44 22 43 44 23 45 46 23 45 46 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 12 32 11 12 32 11 12 32 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 14 13 14 13 14 2 3 2 3 2 3 16 34 16 34 17 35 17 35 19 38 19 38 19 39 19 39 4 40 41 4 40 41 4 40 41 17 42 17 42 16 42 16 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -57.199 -168.6908 67.5589 0.0111 -179.1506 89.9954 -151.1424 -35.5981 -158.2302 78.4333 -39.8341 79.2714 -44.0651 -162.3325 -62.8214 172.6163 57.5697 60.001 -64.5613 -179.6079 -177.177 56.8434 -60.7958 60.0066 -65.9729 176.3879 -76.1645 166.3549 43.6546 39.3544 -78.1262 159.1734 161.748 44.2674 -78.433 77.4534 -41.995 -165.4744 -38.7333 -158.1817 78.3389 -161.346 79.2056 -44.2738 59.1031 -66.5707 178.008 -178.3611 55.9651 -59.4562 -62.0312 172.295 56.8736 -25.0308 93.8712 -146.9727 93.6467 -147.4513 -28.2952 -147.3097 -28.4076 90.7484 23.4152 145.2458 -95.6516 145.3927 -92.7767 26.3259 -95.4634 26.3671 145.4697 1.0074 -120.4569 120.545 -118.3167 120.219 1.2208 122.6074 1.1431 -117.8551 -95.5424 84.4776 30.006 -149.974 145.5008 -34.4793 -148.1565 32.6819 85.4516 -93.71 -31.3586 149.4798 -179.9832 1.0574 -0.0032 -178.9626 179.997 0.8403 0.0169 -179.1397 -0.0042 -179.7848 179.0013 -0.7793 -0.0233 -179.827 179.1503 -0.6533 179.2657 -55.6544 58.3024 62.5074 -172.4127 -58.4559 -57.1136 67.9663 -178.0769 -0.0021 -179.989 179.7786 -0.2083 0.0159 -179.9972 179.8196 -0.1935 -67.7706 57.5524 175.0626 57.5674 -177.1096 -59.5994 171.7541 -62.9229 54.5873 -74.8832 48.0544 166.6721 52.9946 175.9322 -65.4501 166.7253 -70.3372 48.2805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 16528 LenP2D= 50564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.33D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00101 0.00203 0.00309 0.00405 0.00476 0.00505 0.00579 0.00595 0.00859 0.00983 0.01277 0.01517 0.01873 0.01909 0.01973 0.02094 0.02146 0.02153 0.02155 0.02159 0.02165 0.02212 0.02224 0.02272 0.02688 0.03950 0.04189 0.04307 0.04364 0.04409 0.04924 0.04990 0.05058 0.05152 0.05189 0.05357 0.05371 0.05432 0.05469 0.05512 0.05531 0.05562 0.05639 0.05683 0.05702 0.05728 0.05762 0.06142 0.06576 0.06768 0.06784 0.06894 0.07179 0.07428 0.08773 0.08800 0.09362 0.09557 0.09924 0.10125 0.11232 0.11667 0.12186 0.12930 0.13256 0.13399 0.13504 0.14951 0.15657 0.15952 0.15991 0.15998 0.16001 0.16006 0.16015 0.16043 0.16059 0.16110 0.16827 0.18126 0.18673 0.19266 0.19737 0.20103 0.21022 0.21820 0.21999 0.22029 0.22806 0.23298 0.24063 0.24738 0.25421 0.26263 0.26700 0.27565 0.27979 0.28616 0.28928 0.29338 0.30417 0.30543 0.30748 0.31626 0.31841 0.33632 0.33684 0.33865 0.33906 0.33957 0.33987 0.34021 0.34073 0.34096 0.34117 0.34138 0.34170 0.34183 0.34224 0.34238 0.34268 0.34321 0.34338 0.34368 0.34392 0.34413 0.34497 0.34685 0.34990 0.35208 0.35261 0.35271 0.35310 0.36526 0.37872 0.38571 0.39309 0.39961 0.41317 0.42363 0.43548 0.44527 0.46286 0.46454 0.46632 0.48080 0.53050 0.53595 0.89716 RFO step: Lambda=-4.39154615D-09. 1 2 3 0.00139389 0.00000128 0.00000000 0.00000281 0.00000271 0.00000271 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 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2.83534 2.38654 2.79550 2.80295 2.80833 2.94735 2.94284 2.96337 2.91985 2.09665 2.08728 2.94976 2.08380 2.08752 2.93371 2.08873 2.08749 2.09270 2.08648 2.90744 2.89615 2.08824 2.68253 2.68109 2.66993 2.06739 2.66954 2.07314 2.91394 2.07808 2.08477 2.67236 2.07136 2.67175 2.07107 2.10407 2.08798 2.07106 2.93579 2.08966 2.09178 2.90993 2.11312 2.09035 2.08823 2.08961 2.09011 2.08821 2.08696 2.08907 1.85748 2.04154 2.00453 1.97565 2.02332 1.90104 1.84932 1.94313 1.82736 1.95660 1.97933 1.80082 1.92207 1.95222 1.91483 1.98586 1.88708 1.86185 1.87778 1.94553 1.95095 1.95453 1.87272 1.79468 1.90760 1.97408 1.92085 1.97329 1.89148 1.82919 1.92458 1.95954 1.91314 1.96465 1.87309 2.02809 1.92761 1.87395 1.90128 1.87060 1.85344 2.13366 2.07479 2.07450 2.14588 1.94564 2.19166 2.09830 2.07900 2.10550 2.10940 2.08379 2.08998 1.92872 1.82293 1.89859 1.94156 1.93900 1.92939 2.10484 2.08591 2.09243 2.09434 2.09207 2.09677 1.89964 1.97105 1.91543 1.90685 1.90111 1.86864 2.08498 2.09983 2.09837 2.02749 1.88869 1.87414 1.90798 1.90607 1.85138 1.97544 1.95250 1.87232 1.91148 1.89807 1.84850 1.94941 1.94239 1.92277 1.88478 1.87956 1.88242 1.95677 1.92370 1.92181 1.88832 1.87551 1.89601 -1.25261 3.07319 0.91371 0.07556 -3.06928 1.50364 -2.68996 -0.62941 -2.37336 1.78900 -0.29437 1.53133 -0.58949 -2.67286 -1.21840 2.91195 0.92038 1.13881 -1.01403 -3.00559 -2.79104 1.32264 -0.69731 1.12226 -1.04725 -3.06720 -1.38345 2.85684 0.75795 0.58842 -1.45447 2.72982 2.74140 0.69850 -1.40039 1.79988 -0.29604 -2.34470 -0.20845 -2.30437 1.93015 -2.34671 1.84056 -0.20810 1.15704 -1.01954 -3.03313 -2.99158 1.11503 -0.89857 -0.92665 -3.10323 1.16637 -0.74407 1.29617 -2.87811 1.30393 -2.93902 -0.83011 -2.86285 -0.82261 1.28629 -0.24807 1.80949 -2.38596 1.80006 -2.42558 -0.33784 -2.38102 -0.32346 1.76427 0.61239 -1.45293 2.74696 -1.41840 2.79946 0.71617 2.74696 0.68164 -1.40165 -0.81509 2.35013 1.37489 -1.74307 -2.90991 0.25531 -2.50656 0.63168 1.52935 -1.61559 -0.48014 2.65810 -3.12288 0.04872 -0.00492 -3.11650 3.12277 -0.01354 0.00399 -3.13232 0.00499 -3.13469 3.11612 -0.02356 -0.00308 3.13749 3.13321 -0.00940 -3.08373 -0.92421 1.11154 1.18287 -2.94080 -0.90505 -0.97457 1.18495 -3.06249 -0.00400 3.13983 3.13567 -0.00368 0.00303 -3.14081 -3.13754 0.00181 -1.09223 1.01580 3.10290 1.05054 -3.12462 -1.03752 3.06904 -1.10613 0.98097 -1.15422 0.95038 3.04186 1.03748 -3.14111 -1.04963 3.05002 -1.12856 0.96291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.010873 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.503924e-08 Optimization completed on the basis of negligible forces. -- 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 5 33 12 15 12 18 20 21 6 7 10 8 24 25 9 26 27 9 28 29 30 31 11 12 32 13 14 16 34 17 35 18 36 37 19 38 19 39 40 41 42 22 43 44 23 45 46 47 48 49 50 51 52 1.4812 1.0009 1.3835 1.5004 1.2629 1.4793 1.4832 1.4861 1.5597 1.5573 1.5682 1.5451 1.1095 1.1045 1.561 1.1027 1.1047 1.5525 1.1053 1.1047 1.1074 1.1041 1.5385 1.5326 1.1051 1.4195 1.4188 1.4129 1.094 1.4127 1.0971 1.542 1.0997 1.1032 1.4142 1.0961 1.4138 1.096 1.1134 1.1049 1.096 1.5535 1.1058 1.1069 1.5399 1.1182 1.1062 1.105 1.1058 1.106 1.105 1.1044 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 18 18 20 1 1 1 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 5 5 5 11 11 12 10 10 13 2 2 3 11 11 16 11 11 17 2 2 2 18 18 36 13 13 19 14 14 19 4 4 4 15 15 40 16 16 17 4 4 4 22 22 43 4 4 4 23 23 45 20 20 20 47 47 48 21 21 21 50 50 51 1 2 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 33 15 20 21 21 6 7 10 7 10 10 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 12 32 12 32 32 13 14 14 3 10 10 16 34 34 17 35 35 18 36 37 36 37 37 19 38 38 19 39 39 15 40 41 40 41 41 17 42 42 22 43 44 43 44 44 23 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 106.4228 116.974 114.8554 113.1968 115.9319 108.9238 105.9582 111.3311 104.6993 112.1081 113.4051 103.1769 110.125 111.8563 109.7129 113.7808 108.1222 106.6767 107.5902 111.4684 111.7836 111.983 107.3003 102.8308 109.2956 113.1063 110.0547 113.0612 108.3747 104.8051 110.2696 112.272 109.6173 112.565 107.3208 116.191 110.4445 107.37 108.9434 107.1785 106.195 122.2452 118.8824 118.859 122.9491 111.4765 125.5741 120.2245 119.1209 120.6318 120.8602 119.3929 119.7462 110.5101 104.4472 108.7816 111.241 111.0942 110.5465 120.5977 119.5144 119.8877 119.9973 119.8665 120.1362 108.8393 112.9287 109.7515 109.2543 108.9265 107.0653 119.4604 120.3116 120.2279 116.166 108.2148 107.3805 109.3193 109.2107 106.0753 113.1846 111.8712 107.2748 109.5184 108.7511 105.9128 111.6914 111.2908 110.1674 107.9899 107.6912 107.8545 112.1154 110.2203 110.1102 108.1932 107.4591 108.6329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 15 15 12 12 12 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 12 12 32 32 5 5 11 11 32 32 10 10 14 14 10 10 13 13 11 11 34 34 11 11 35 35 2 2 2 36 36 36 37 37 37 13 13 38 38 14 14 39 39 4 4 4 43 43 43 44 44 44 4 4 4 45 45 45 46 46 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 5 5 12 12 15 15 15 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 6 7 10 3 10 18 36 37 15 40 41 15 40 41 22 43 44 22 43 44 23 45 46 23 45 46 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 12 32 11 12 32 11 12 32 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 13 14 13 14 13 14 2 3 2 3 2 3 16 34 16 34 17 35 17 35 19 38 19 38 19 39 19 39 4 40 41 4 40 41 4 40 41 17 42 17 42 16 42 16 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -71.7529 176.0971 52.3722 4.3157 -175.868 86.1429 -154.1333 -36.0713 -135.9399 102.5503 -16.8193 87.7701 -33.7397 -153.1094 -69.8317 166.8197 52.7119 65.2373 -58.1113 -172.2191 -159.935 75.762 -39.9742 64.2677 -60.0353 -175.7715 -79.2538 163.6975 43.4385 33.7268 -83.322 156.419 157.0818 40.0331 -80.226 103.1056 -16.9853 -134.3662 -11.9653 -132.0561 110.5629 -134.4804 105.4287 -11.9523 66.3016 -58.4108 -173.7825 -171.3935 63.8941 -51.4776 -53.0817 -177.7941 66.8342 -42.6312 74.2647 -164.9048 74.7082 -168.3959 -47.5654 -164.0297 -47.1338 73.6966 -14.1905 103.7011 -136.6807 103.1616 -138.9468 -19.3286 -136.3951 -18.5035 101.1146 35.073 -83.2617 157.3727 -81.2815 160.3839 41.0183 157.377 39.0423 -80.3233 -46.8245 134.5205 78.6526 -100.0024 -166.8438 14.5013 -143.6409 36.1697 87.6069 -92.5826 -27.5342 152.2763 -178.9354 2.7914 -0.2802 -178.5534 178.9284 -0.7697 0.2274 -179.4708 0.2857 -179.6037 178.5326 -1.3569 -0.1766 179.7659 179.5204 -0.537 -176.7179 -52.993 63.6473 67.7388 -168.5364 -51.8961 -55.871 67.8538 -175.5059 -0.2304 179.8983 179.6586 -0.2127 0.1748 -179.9538 -179.7676 0.1038 -62.5759 58.2043 177.7872 60.1961 -179.0237 -59.4409 175.8467 -63.3731 56.2097 -66.1372 54.4487 174.2807 59.4382 -179.9759 -60.1439 174.7492 -64.6648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:22,23,20,21,19,16,17,8,9,13,14,6,7,18,15,11,10,12,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,16.3,18.3,21.1/rA:52OOO1NCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s5;s10;s2s3s10;s11;s11;s2;s13;s14;s4s15;s16s17;s4;s4;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3794061 0.1429153 0.1139827 -9.94772 -9.94686 -9.91703 -9.91331 -9.91310 -9.91162 -9.90984 -9.89826 -9.89703 -9.89697 -9.89652 -9.89445 -9.88093 -9.87854 -9.87837 -9.87829 -9.87564 -9.87346 -1.04078 -0.96380 -0.93274 -0.85677 -0.78775 -0.75930 -0.72992 -0.70324 -0.68942 -0.67710 -0.66386 -0.65077 -0.64363 -0.61151 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.6421 -0.3272 1.4014 2.1834 -132.3404 -132.7866 -141.6614 2.2605 11.5079 1.5368 3.2557 2.8096 -6.0653 2.2605 11.5079 1.5368 8.2937 -39.0734 9.1953 23.9451 -20.1547 17.6120 12.0788 -4.7946 -1.6129 -0.2094 -9083.2396 -3036.2980 -718.0095 27.3735 96.1803 -130.3049 26.0805 -33.6683 -1.0838 -2030.1492 -1683.6221 -640.0637 -53.6920 6.7371 -8.1434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:22,23,20,21,19,16,17,8,9,13,14,6,7,18,15,11,10,12,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,16.3,18.3,21.1/rA:52OOO1NCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s5;s10;s2s3s10;s11;s11;s2;s13;s14;s4s15;s16s17;s4;s4;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3519788 0.1354621 0.1092577 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= 279 279 279 279 279 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 16309 LenP2D= 49649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.35D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1019.92910208009 -1020.00400437708 -0.074902296994 -1020.32895059744 -0.324946220354 -1019.06944490041 1.259505697028 -1020.31327378636 -1.243828885953 -1020.45841985249 -0.145146066127 -1020.45905232738 -0.000632474884 -1020.45955644425 -0.000504116877 -1020.45960837525 -0.000051931001 -1020.45961271669 -0.000004341438 -1020.46009460089 -0.000481884195 -1020.46009525856 -0.000000657670 -1020.46009508463 0.000000173922 -1020.46009542363 -0.000000338993 -1020.46009544996 -0.000000026332 -1020.46009545106 -0.000000001097 -1020.46009545123 -0.000000000177 -1020.46009545130 -0.000000000063 -1020.46009545 18 1.016966051937e+03 -6.461202614953e+03 2.382405745638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306694. IVT= 271518 IEndB= 271518 NGot= 2818572288 MDV= 1952334235 LenX= 1952334235 LenY= 1952250850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.46053011e-01 -1.28720772e-01 5.51342867e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023063694 -0.010387928 -0.025638478 0.015387996 -0.001594179 0.010341384 -0.018743755 0.024069740 -0.039032886 -0.003871364 0.002957439 0.004930349 -0.001630683 0.001388165 0.011563748 -0.000721912 0.012014358 0.003405209 0.010202515 -0.004106497 -0.005356413 0.003360650 0.014199055 -0.003756835 0.014272337 0.000174401 -0.003701274 -0.010443135 -0.006114190 0.016849172 -0.007036798 0.020492686 0.003041138 0.035567161 -0.027213472 0.028766616 -0.005810133 -0.003706575 -0.009479109 0.004965935 -0.002415155 0.007902222 -0.025186505 0.011459848 0.009272734 -0.004921424 -0.004381719 -0.006633650 0.006904316 -0.005649631 0.005437093 0.006999082 0.000621891 0.008661119 0.000139693 -0.013399950 -0.003649460 0.000707443 -0.009576381 0.006135559 -0.004375076 0.024108126 0.006391957 -0.014513481 -0.021688664 -0.006747354 -0.006455649 0.004893129 -0.008859079 -0.003483463 -0.000790142 0.006832969 -0.008248896 0.000091055 -0.000530447 -0.004039865 -0.006678471 -0.000187990 -0.004293518 -0.003373142 0.005576645 -0.000489122 0.002781032 -0.004099200 0.001693248 0.006106281 0.002890028 0.006033287 0.000156217 0.003370751 0.002512093 -0.001746837 -0.003581772 0.000678778 -0.000149277 0.003823535 -0.017600436 0.006372177 -0.005222512 -0.002670565 0.007134179 -0.001413544 0.002693931 0.004231520 0.004577824 -0.000733188 -0.002028671 0.004669220 0.000083325 0.002344758 -0.007532096 -0.003737906 -0.002548238 -0.004874338 0.004104529 -0.003910139 0.003499148 0.006268601 -0.001213726 -0.010727535 -0.003272394 -0.003480894 0.003788397 0.000239401 -0.006804624 -0.001297015 -0.003915733 0.005741563 -0.001848581 0.003483835 -0.001686289 0.005912276 0.003362743 -0.007872231 -0.009434168 0.007055142 0.003159174 0.002137431 0.000148724 0.003991459 -0.005136240 0.006517007 0.000265108 0.000271286 -0.003833194 -0.006972657 -0.001253907 -0.005303000 -0.004409137 -0.000808534 -0.000197925 0.000417875 0.005936215 -0.000916349 0.004727580 -0.005181605 0.039032886 0.009451730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1020.49104931356 -1020.49109393289 -0.000044619328 -1020.49107685069 0.000017082199 -1020.49107560986 0.000001240826 -1020.49107765145 -0.000002041582 -1020.49107779073 -0.000000139285 -1020.49107789088 -0.000000100150 -1020.49107790302 -0.000000012140 -1020.49107790311 -0.000000000088 -1020.49107790314 -0.000000000028 -1020.49107790316 -0.000000000028 -1020.49107790 11 1.015278644751e+03 -6.362210416121e+03 2.334097704230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306694. IVT= 271518 IEndB= 271518 NGot= 2818572288 MDV= 1952334235 LenX= 1952334235 LenY= 1952250850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814693 -18.772999 -18.736537 -13.988918 -10.038371 -9.954941 -9.953284 -9.926506 -9.925803 -9.920602 -9.918756 -9.918207 -9.905470 -9.904688 -9.904478 -9.902962 -9.896620 -9.886379 -9.884209 -9.883541 -9.882825 -9.881729 -9.880253 -1.017440 -0.940399 -0.908342 -0.836933 -0.779389 -0.748794 -0.722227 -0.696674 -0.684467 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1.217383 1.233242 1.241912 1.258513 1.277081 1.300850 1.304042 1.365085 1.371560 1.399479 1.420394 1.474936 1.483166 1.499466 1.537148 1.733561 1.770217 1.811591 22.315320 22.458107 22.479228 22.519513 22.526078 22.556978 22.561029 22.573434 22.611532 22.619001 22.630101 22.639526 22.646409 22.659654 22.680177 22.692172 22.703043 22.726540 22.785665 31.528960 41.513914 41.559685 41.579005 29.115295 29.116814 29.117447 22.049823 15.956193 15.961070 15.957976 15.954445 15.957931 15.959450 15.954977 15.959225 15.955664 15.955980 15.954931 15.955734 15.954036 15.956330 15.957437 15.958545 15.957093 15.957879 15.956370 2.481176 2.765977 2.503849 1.727434 1.499157 1.485574 1.485446 1.532589 1.402936 1.607132 1.601849 1.578150 1.403515 1.587659 1.542157 1.393008 1.432886 1.496513 1.373010 1.684871 1.386240 1.484299 1.215698 1.244885 1.194355 1.350986 1.228515 1.297482 1.341644 1.290746 1.585052 1.283915 1.392323 1.264746 1.330874 1.175418 1.079118 1.174988 1.277977 1.279482 1.339302 1.305835 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2.213704 1.822671 2.464229 2.363397 1.820815 2.055806 2.143535 2.235294 1.915567 1.915295 1.863470 2.409303 2.127481 2.073085 1.972465 2.264884 1.962215 2.622641 2.271575 2.344452 2.157167 2.009766 2.619426 2.325338 2.294407 2.479125 2.422043 2.247944 2.432134 2.392882 2.468961 2.565337 2.628264 2.754105 2.780760 2.797333 2.795169 2.936507 2.920116 2.960452 2.888927 2.887851 2.868213 2.989895 2.988664 2.977274 2.970491 2.912572 2.859795 2.971380 2.972602 3.056638 2.829391 3.013243 2.638312 2.676403 2.599396 2.655472 2.528719 2.782558 2.664956 2.631535 2.732749 2.897905 2.822278 2.704082 2.590229 2.685497 2.680007 2.645828 2.836415 2.791483 2.718733 2.764410 2.920610 2.850142 2.977160 2.991911 2.805126 2.788467 2.924676 2.923378 3.166548 3.543526 3.126475 3.244741 4.963997 5.319957 5.116286 57.409621 57.404284 57.405531 57.414871 57.407375 57.408211 57.406065 57.405791 57.413285 57.383874 57.411305 57.382412 57.383284 57.398216 57.377967 57.392955 57.378630 57.390372 57.383707 80.071855 105.847770 105.839204 105.845147 1.015278644751D+03 PT27987.500S Tue Sep 5 06:10:30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13223 0.85953 0.93637 0.91620 1.16538 1.29313 1.02261 0.34953 0.47788 0.28602 1.13233 0.85928 0.94905 0.88931 1.04146 1.23607 1.17416 0.17833 0.43006 0.32016 1.13244 0.85921 0.96754 0.85224 1.27514 1.04935 1.08758 0.40739 0.34610 0.26121 1.15938 0.83085 0.83467 0.74112 0.91543 1.01231 1.10149 0.04952 0.15058 0.25170 1.17442 0.81387 0.74575 0.44726 0.90598 0.89923 0.73171 0.02855 -0.02700 -0.09934 1.17424 0.81411 0.72432 0.63134 0.90066 0.86984 0.92098 0.13657 0.11348 0.28397 1.17424 0.81409 0.72608 0.63377 0.85356 0.91843 0.91950 0.09366 0.16165 0.22476 1.17425 0.81420 0.72458 0.60013 0.85044 0.89964 0.92895 0.06952 0.14368 0.22510 1.17425 0.81420 0.72456 0.60094 0.90061 0.84883 0.93046 0.15317 0.06975 0.22948 1.17420 0.81379 0.71846 0.70064 0.86057 0.88283 0.93778 0.08757 0.06249 0.24034 1.17435 0.81379 0.75683 0.36522 0.85343 0.88466 0.86452 -0.00001 -0.14417 -0.11352 1.17457 0.81371 0.80217 0.26634 0.89480 0.75895 0.80814 0.07971 0.14878 0.07122 1.17433 0.81393 0.75332 0.54321 0.85070 0.93219 0.85823 0.22073 0.07481 0.17435 1.17433 0.81399 0.75288 0.52797 0.84852 0.92703 0.86766 0.20254 0.05266 0.23977 1.17432 0.81405 0.74714 0.61541 0.70618 0.93205 0.98582 0.02598 0.13058 0.21505 1.17437 0.81408 0.75501 0.51402 0.84268 0.92425 0.85983 0.17142 0.01055 0.18668 1.17437 0.81409 0.75428 0.51726 0.84462 0.92727 0.85612 0.18353 0.06062 0.12650 1.17426 0.81414 0.73607 0.61037 0.82002 0.90110 0.94878 0.01949 0.13825 0.21103 1.17438 0.81413 0.75498 0.52277 0.83706 0.93943 0.85035 0.11588 0.14666 0.09211 1.17428 0.81421 0.73337 0.61372 0.90557 0.83844 0.91189 0.16926 0.09738 0.14628 1.17426 0.81421 0.73358 0.59921 0.90862 0.90018 0.85217 0.09379 0.14171 0.11909 1.17418 0.81437 0.72565 0.66969 0.92597 0.90861 0.90334 0.24092 0.21218 0.16081 1.17420 0.81432 0.72589 0.67982 0.88035 0.91778 0.93190 0.13852 0.22308 0.24503 0.51916 0.27210 0.51799 0.23006 0.51531 0.23010 0.51980 0.28161 0.51946 0.24478 0.52064 0.27184 0.52085 0.27536 0.51895 0.24003 0.51268 0.24072 0.48726 0.15797 0.52105 0.23206 0.52189 0.24264 0.51684 0.23809 0.51638 0.24970 0.52115 0.24972 0.52110 0.24850 0.52088 0.26217 0.51776 0.24673 0.52084 0.24736 0.52166 0.24013 0.52049 0.25421 0.52151 0.27838 0.52276 0.26344 0.51682 0.25012 0.51717 0.23824 0.51333 0.26331 0.51762 0.26216 0.51166 0.25212 0.51431 0.26574 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438874 -0.210195 -0.238202 -0.047037 0.379567 -0.569511 -0.519740 -0.430497 -0.446248 -0.478687 0.544899 0.181600 -0.395811 -0.407346 -0.346569 -0.252894 -0.258657 -0.373508 -0.247749 -0.404400 -0.336813 -0.735723 -0.730883 0.208741 0.251947 0.254584 0.198591 0.235764 0.207528 0.203792 0.241025 0.246599 0.354770 0.246893 0.235477 0.245066 0.233916 0.229136 0.230400 0.216951 0.235507 0.231797 0.238211 0.225298 0.200101 0.213797 0.233051 0.244587 0.223359 0.220222 0.236216 0.219954 0.00000 -9.95494 -9.95328 -9.92651 -9.92580 -9.92060 -9.91876 -9.91821 -9.90547 -9.90469 -9.90448 -9.90296 -9.89662 -9.88638 -9.88421 -9.88354 -9.88283 -9.88173 -9.88025 -1.01744 -0.94040 -0.90834 -0.83693 -0.77939 -0.74879 -0.72223 -0.69667 -0.68447 -0.67120 -0.65794 -0.64284 -0.63455 -0.60723 -0.57967 -0.57078 -0.54427 -0.53454 -0.51043 -0.50746 -0.50080 -0.48815 -0.46442 -0.45799 -0.44363 -0.43225 -0.42552 -0.42104 -0.41864 -0.41252 -0.40529 -0.39678 -0.39401 -0.38477 -0.38137 -0.37038 -0.36876 -0.36620 -0.36065 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0.15681 1.17434 0.81426 0.73315 0.61678 0.91449 0.89509 0.81494 0.11636 0.14258 0.09710 1.17426 0.81441 0.72584 0.67720 0.91712 0.88097 0.90700 0.22523 0.16161 0.19687 1.17425 0.81435 0.72584 0.68268 0.88432 0.89943 0.92376 0.15725 0.19986 0.23087 0.51327 0.29550 0.51381 0.24815 0.51041 0.24237 0.51543 0.26054 0.51243 0.26336 0.51547 0.26767 0.51541 0.28142 0.51546 0.26848 0.51065 0.24489 0.47015 0.17642 0.50930 0.20448 0.51651 0.25024 0.51470 0.24843 0.51090 0.25501 0.51600 0.25910 0.51633 0.25954 0.51279 0.25521 0.51539 0.26138 0.51599 0.25665 0.51734 0.26233 0.51687 0.26858 0.51356 0.29519 0.51724 0.26115 0.51156 0.26737 0.51138 0.26484 0.50881 0.27466 0.51256 0.27419 0.50863 0.26476 0.50937 0.27649 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.473804 -0.245347 -0.277171 -0.095293 0.289396 -0.481609 -0.504120 -0.437091 -0.427956 -0.456019 0.492371 0.257763 -0.392666 -0.428123 -0.305891 -0.234334 -0.233393 -0.368225 -0.246137 -0.383997 -0.319109 -0.680501 -0.692607 0.191227 0.238035 0.247218 0.224027 0.224212 0.216859 0.203172 0.216056 0.244462 0.353421 0.286212 0.233255 0.236868 0.234088 0.224900 0.224125 0.232002 0.223230 0.227362 0.220329 0.214551 0.191251 0.221608 0.221072 0.223779 0.216534 0.213248 0.226614 0.214148 0.00000 -8.43343756e-01 -4.38867048e-01 8.00131084e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1436 -1.1155 2.0337 3.1584 -134.0679 -134.6118 -138.9957 1.4973 5.2744 2.0727 1.8239 1.2800 -3.1039 1.4973 5.2744 2.0727 -29.3132 -51.9368 30.3684 17.0326 -9.3943 17.7382 5.8112 -23.3861 10.9612 15.6727 -9412.5322 -3183.5903 -850.1667 -83.1317 157.7399 -274.0248 14.0160 129.5255 20.2236 -2206.1193 -1758.4526 -669.4478 -18.7458 36.5277 -103.8079 0 -1020.4910779 4.535E-9 4.01E-6 1.3560267,0.9516693,-2.307696,1.1132304,3.9214189,1.5410216 C01 [X(C19H29N1O3)] -0.8433438 -0.438867 0.8001311 @ -0.000004556 0.000004200 -0.000002063 -0.000005056 0.000001591 0.000004283 0.000002690 -0.000000052 0.000003026 -0.000001895 -0.000003965 0.000012392 -0.000001252 0.000006315 0.000005101 -0.000008079 -0.000005184 -0.000001336 0.000005990 -0.000010516 0.000007586 -0.000000160 0.000012478 0.000003795 -0.000003985 0.000000070 -0.000007687 0.000001840 0.000006168 0.000004815 -0.000002980 0.000004526 -0.000013828 -0.000000623 -0.000002979 -0.000004936 0.000001952 0.000003478 0.000004474 -0.000000267 -0.000002529 0.000000880 0.000003680 -0.000004131 -0.000002294 0.000002174 0.000003325 -0.000001814 0.000004507 0.000003254 -0.000000240 0.000006783 0.000001412 -0.000001232 0.000003126 0.000003346 -0.000002754 -0.000001151 -0.000011265 -0.000005644 -0.000002277 0.000001921 -0.000004541 0.000000786 -0.000005096 -0.000000240 -0.000000704 -0.000001960 0.000000284 -0.000001021 0.000002276 0.000000434 -0.000004905 -0.000000190 0.000001107 0.000000059 0.000008193 0.000001219 0.000000217 0.000004258 -0.000000755 -0.000001734 0.000009047 0.000003021 -0.000005008 0.000005028 0.000000620 0.000000292 0.000004353 0.000002181 -0.000001753 0.000005844 0.000000569 0.000000438 -0.000001405 -0.000002883 -0.000003549 0.000002475 -0.000004811 0.000003312 0.000001652 -0.000001292 0.000001959 0.000001159 0.000000248 0.000002274 -0.000003255 -0.000000307 -0.000001572 -0.000002142 0.000003548 0.000002394 0.000003367 -0.000001384 0.000003470 0.000001344 -0.000002151 0.000004203 -0.000007483 -0.000001621 -0.000003972 0.000001887 0.000002644 0.000004820 0.000002802 -0.000002849 -0.000000628 -0.000004946 -0.000000327 0.000000996 -0.000004844 -0.000000469 -0.000001045 -0.000001736 0.000002016 -0.000002745 -0.000004882 -0.000000546 0.000002192 -0.000005022 0.000000287 0.000002739 -0.000003001 -0.000001389 0.000002789 -0.000004659 0.000000079 0.000000426 -0.000005387 0.000001570 -0.000002143 -0.000005125 0.000001741 -0.000003049 -0.000004018 0.000001472 290.2081999999998 AuxInfo=1/0/N:22,23,20,21,19,16,17,8,9,13,14,6,7,18,15,11,10,12,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,16.3,18.3,21.1/rA:52OOO1NCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s5;s10;s2s3s10;s11;s11;s2;s13;s14;s4s15;s16s17;s4;s4;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000162669 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:22,23,20,21,19,16,17,8,9,13,14,6,7,18,15,11,10,12,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,16.3,18.3,21.1/rA:52OOO1NCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s5;s10;s2s3s10;s11;s11;s2;s13;s14;s4s15;s16s17;s4;s4;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1971.inp" -scrdir="/scratch/" chk=000162669-Freq.chk nprocshared=8 mem=21GB #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 000162669 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000169 0.000040 0.100031 0.023972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1992.3430293703 288 668 288 87 87 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 52 52 52 1.00e+00 60 F C19H29NO3 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 0 290.2081999999998 AuxInfo=1/0/N:22,23,20,21,19,16,17,8,9,13,14,6,7,18,15,11,10,12,5,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,16.3,18.3,21.1/rA:52OOO1NCCCCCCC3C3C3C3CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7s8;s5;s10;s2s3s10;s11;s11;s2;s13;s14;s4s15;s16s17;s4;s4;s20;s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s1;s13;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3519788 0.1354621 0.1092578 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= 19306 NPrTT= 96711 LenC2= 16309 LenP2D= 49649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.35D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 276 276 276 276 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1019.99381749867 -1020.16310688818 -0.169289389510 -1020.29808747924 -0.134980591060 -1019.18443696578 1.113650513459 -1020.38029154922 -1.195854583436 -1020.48115375435 -0.100862205134 -1020.48968498041 -0.008531226053 -1020.49077984617 -0.001094865765 -1020.49087594587 -0.000096099699 -1020.49090091379 -0.000024967921 -1020.49100235147 -0.000101437681 -1020.49100204522 0.000000306249 -1020.49100293301 -0.000000887790 -1020.49100313614 -0.000000203131 -1020.49100320887 -0.000000072729 -1020.49100321051 -0.000000001637 -1020.49100321058 -0.000000000065 -1020.49100321067 -0.000000000098 -1020.49100321 18 1.015278905542e+03 -6.362210763368e+03 2.334097825244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307178. IVT= 272002 IEndB= 272002 NGot= 2818572288 MDV= 1952333751 LenX= 1952333751 LenY= 1952250366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050319. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.09D+02 7.79D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 9.67D+01 2.12D+00. 156 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.65D-01 6.12D-02. 156 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 8.65D-05 6.47D-04. 82 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 8.98D-09 8.69D-06. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.42D-13 5.64D-08. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 5.12D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 711 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.430 -5.934 237.610 3.730 -1.069 190.942 299.931 -3.730 390.196 14.126 -15.183 399.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4627.300S Tue Sep 5 06:20:17 2017 -18.81469 -18.77299 -18.73654 -13.98891 -10.03836 -9.95493 -9.95328 -9.92650 -9.92580 -9.92060 -9.91876 -9.91821 -9.90547 -9.90469 -9.90448 -9.90297 -9.89662 -9.88638 -9.88421 -9.88354 -9.88283 -9.88172 -9.88025 -1.01743 -0.94040 -0.90834 -0.83693 -0.77939 -0.74878 -0.72222 -0.69667 -0.68447 -0.67120 -0.65794 -0.64284 -0.63456 -0.60723 -0.57967 -0.57078 -0.54428 -0.53454 -0.51043 -0.50745 -0.50080 -0.48815 -0.46441 -0.45798 -0.44363 -0.43224 -0.42552 -0.42104 -0.41864 -0.41252 -0.40529 -0.39678 -0.39401 -0.38477 -0.38137 -0.37038 -0.36876 -0.36621 -0.36065 -0.35572 -0.34374 -0.33369 -0.33274 -0.32303 -0.32023 -0.31485 -0.31098 -0.30737 -0.30542 -0.30078 -0.29743 -0.29465 -0.29297 -0.29017 -0.28784 -0.28592 -0.27172 -0.26580 -0.26290 -0.23929 -0.22343 -0.21655 -0.20212 -0.16108 -0.06311 -0.03600 -0.02880 0.04075 0.06787 0.07862 0.08287 0.09058 0.09231 0.09622 0.10056 0.10328 0.10771 0.11426 0.11607 0.11974 0.12272 0.12556 0.13044 0.13393 0.13452 0.13643 0.14344 0.14635 0.15084 0.15406 0.15689 0.16133 0.16228 0.16574 0.17163 0.17197 0.17966 0.18139 0.18616 0.19050 0.19594 0.20014 0.20253 0.20359 0.21002 0.21363 0.22055 0.22165 0.22620 0.23039 0.23124 0.23570 0.24220 0.24321 0.25283 0.25915 0.26286 0.26594 0.27717 0.28115 0.28185 0.29036 0.29406 0.30052 0.30276 0.30763 0.31280 0.31587 0.31801 0.32328 0.33306 0.33973 0.34934 0.35298 0.35925 0.36385 0.36540 0.37403 0.37916 0.38292 0.38637 0.39453 0.39687 0.40363 0.40956 0.41288 0.41745 0.41917 0.42445 0.42739 0.43654 0.44260 0.44452 0.45426 0.46160 0.46418 0.46996 0.47442 0.48161 0.49168 0.49885 0.51177 0.52068 0.52491 0.52849 0.54281 0.56478 0.56727 0.59458 0.60425 0.61996 0.63045 0.63329 0.65012 0.65898 0.70150 0.70773 0.72393 0.73152 0.73492 0.76009 0.77348 0.78258 0.81610 0.83293 0.84783 0.85316 0.87357 0.88529 0.89012 0.89884 0.91778 0.92220 0.93361 0.93582 0.94237 0.95063 0.96312 0.96840 0.97153 0.97933 0.98722 0.99643 1.01876 1.02650 1.04191 1.05362 1.05979 1.07197 1.07423 1.08565 1.09264 1.09669 1.10085 1.11751 1.12609 1.13247 1.14039 1.14592 1.15105 1.15276 1.16923 1.19375 1.20850 1.21739 1.23325 1.24192 1.25852 1.27710 1.30087 1.30406 1.36510 1.37157 1.39946 1.42040 1.47495 1.48316 1.49945 1.53714 1.73359 1.77021 1.81158 22.31532 22.45811 22.47923 22.51952 22.52608 22.55697 22.56102 22.57343 22.61154 22.61900 22.63011 22.63952 22.64641 22.65965 22.68018 22.69217 22.70305 22.72654 22.78566 31.52896 41.51392 41.55969 41.57900 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.473884 -0.245358 -0.277278 -0.095295 0.290055 -0.481865 -0.504420 -0.437064 -0.427880 -0.456314 0.492333 0.258121 -0.392584 -0.428310 -0.305956 -0.234364 -0.233379 -0.368087 -0.246112 -0.383907 -0.319156 -0.680554 -0.692594 0.191228 0.238042 0.247248 0.224047 0.224192 0.216842 0.203139 0.216050 0.244449 0.353432 0.286207 0.233347 0.236867 0.234105 0.224911 0.224140 0.231955 0.223219 0.227351 0.220313 0.214541 0.191218 0.221616 0.221077 0.223773 0.216543 0.213246 0.226603 0.214148 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 O O O N C C C C C C C C C C C C C C C C C C C -0.120452 -0.245358 -0.277278 -0.095295 0.290055 -0.052595 -0.033125 0.003970 -0.008690 -0.211865 0.492333 0.258121 -0.106376 -0.194963 0.165017 -0.009453 -0.009238 0.087086 -0.018762 0.050947 0.093679 -0.019161 -0.038596 0.00000 -8.97777551e-01 3.77495883e-01 -7.71621951e-01 2.26429566e+02 -5.93376384e+00 2.37609730e+02 3.72995652e+00 -1.06861725e+00 1.90942292e+02 -11.6137 -8.0085 -3.8203 -0.0006 -0.0003 0.0001 3.8109 12.6536 18.1385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.4040 11.5243 17.9126 22.7493 39.1220 54.3608 58.3900 63.0502 83.0391 94.4336 105.4425 124.9276 149.4743 171.4257 208.7729 218.5452 222.5304 227.1049 263.4368 273.6968 280.5033 286.9541 288.6451 306.8164 327.9291 388.3909 401.7082 403.3711 417.8204 448.3225 484.8852 492.9709 519.4543 558.4908 567.2185 614.5293 633.5586 662.6376 693.3020 708.1363 712.2027 741.3940 757.5163 770.9123 787.0125 795.4055 797.3063 806.6794 831.0649 854.9630 857.6572 860.6664 888.3126 895.2807 906.3201 923.0970 935.8653 967.2335 974.9138 980.4642 981.1421 990.7520 1002.0665 1020.9128 1028.0262 1035.2602 1036.6507 1059.1705 1066.8496 1067.5010 1074.3085 1081.8986 1086.7438 1103.1744 1115.6938 1127.2645 1159.1235 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